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_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE C 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.309 176.300 0.015 0.000 0.893 2 R CA 0.000 56.108 56.100 0.014 0.000 0.921 2 R CB 0.000 30.301 30.300 0.002 0.000 0.687 3 V N 4.418 124.334 119.914 0.002 0.000 2.592 3 V HA -0.371 3.749 4.120 0.000 0.000 0.262 3 V C 2.349 178.437 176.094 -0.010 0.000 1.108 3 V CA 2.788 65.086 62.300 -0.003 0.000 1.121 3 V CB -1.091 30.720 31.823 -0.020 0.000 0.689 3 V HN 0.629 nan 8.190 nan 0.000 0.479 4 K N -0.169 120.218 120.400 -0.021 0.000 2.077 4 K HA -0.218 4.102 4.320 0.000 0.000 0.213 4 K C 0.966 177.578 176.600 0.021 0.000 1.051 4 K CA 1.208 57.465 56.287 -0.050 0.000 0.929 4 K CB -0.611 31.872 32.500 -0.029 0.000 0.715 4 K HN 0.337 nan 8.250 nan 0.000 0.451 5 M N 3.016 122.680 119.600 0.106 0.000 2.108 5 M HA -0.172 4.308 4.480 0.000 0.000 0.494 5 M C -0.084 176.425 176.300 0.348 0.000 1.091 5 M CA 1.660 57.087 55.300 0.211 0.000 0.586 5 M CB -1.290 31.381 32.600 0.117 0.000 1.870 5 M HN 0.728 nan 8.290 nan 0.000 0.573 6 H N 0.164 119.288 119.070 0.090 0.000 3.081 6 H HA 0.374 4.930 4.556 0.000 0.000 0.322 6 H C 0.451 175.795 175.328 0.026 0.000 1.266 6 H CA -0.301 55.799 56.048 0.087 0.000 1.279 6 H CB -0.312 29.547 29.762 0.162 0.000 1.954 6 H HN 0.485 nan 8.280 nan 0.000 0.530 7 V N -0.160 119.737 119.914 -0.028 0.000 2.480 7 V HA -0.491 3.629 4.120 0.000 0.000 0.194 7 V C 1.236 177.230 176.094 -0.166 0.000 0.921 7 V CA 2.485 64.726 62.300 -0.099 0.000 1.233 7 V CB -1.805 29.970 31.823 -0.081 0.000 0.989 7 V HN 0.816 nan 8.190 nan 0.000 0.489 8 K N 2.289 122.537 120.400 -0.255 0.000 2.916 8 K HA 0.547 4.867 4.320 0.000 0.000 0.320 8 K C 0.477 176.962 176.600 -0.192 0.000 1.032 8 K CA 0.716 56.882 56.287 -0.201 0.000 1.074 8 K CB -0.097 32.293 32.500 -0.184 0.000 1.192 8 K HN 0.988 nan 8.250 nan 0.000 0.468 9 K N -3.599 116.715 120.400 -0.143 0.000 5.135 9 K HA 0.166 4.486 4.320 0.000 0.000 0.711 9 K C -0.255 176.304 176.600 -0.067 0.000 0.847 9 K CA -0.462 55.767 56.287 -0.097 0.000 0.989 9 K CB -0.568 31.891 32.500 -0.067 0.000 1.935 9 K HN 0.450 nan 8.250 nan 0.000 0.948 10 G N 1.972 110.745 108.800 -0.045 0.000 3.209 10 G HA2 0.453 4.413 3.960 0.000 0.000 0.274 10 G HA3 0.453 4.413 3.960 0.000 0.000 0.274 10 G C -1.034 173.848 174.900 -0.031 0.000 0.850 10 G CA 0.707 45.786 45.100 -0.035 0.000 1.907 10 G HN 0.550 nan 8.290 nan 0.000 0.591 11 D N -1.601 118.777 120.400 -0.036 0.000 2.725 11 D HA 0.240 4.880 4.640 0.000 0.000 0.292 11 D C -0.252 176.031 176.300 -0.029 0.000 1.288 11 D CA -0.730 53.253 54.000 -0.029 0.000 0.784 11 D CB -0.198 40.586 40.800 -0.026 0.000 1.308 11 D HN -0.074 nan 8.370 nan 0.000 0.429 12 T N 0.028 114.569 114.554 -0.022 0.000 2.849 12 T HA 0.452 4.802 4.350 0.000 0.000 0.289 12 T C 0.274 174.962 174.700 -0.020 0.000 1.010 12 T CA 0.140 62.229 62.100 -0.018 0.000 1.161 12 T CB -0.205 68.656 68.868 -0.012 0.000 0.989 12 T HN 0.895 nan 8.240 nan 0.000 0.523 13 V N 2.333 122.236 119.914 -0.018 0.000 2.888 13 V HA 0.771 4.891 4.120 0.000 0.000 0.309 13 V C -0.502 175.588 176.094 -0.007 0.000 1.114 13 V CA -1.361 60.928 62.300 -0.018 0.000 0.940 13 V CB 1.751 33.556 31.823 -0.030 0.000 1.021 13 V HN 0.671 nan 8.190 nan 0.000 0.426 14 L N 4.106 125.328 121.223 -0.002 0.000 2.505 14 L HA 0.777 5.117 4.340 0.000 0.000 0.226 14 L C -0.132 176.747 176.870 0.014 0.000 1.211 14 L CA 0.220 55.065 54.840 0.008 0.000 0.828 14 L CB 1.475 43.539 42.059 0.008 0.000 1.331 14 L HN 0.699 nan 8.230 nan 0.000 0.513 15 V N 2.147 122.077 119.914 0.026 0.000 2.516 15 V HA 0.417 4.537 4.120 0.000 0.000 0.271 15 V C 0.204 176.322 176.094 0.040 0.000 0.992 15 V CA -0.048 62.275 62.300 0.039 0.000 0.857 15 V CB 0.896 32.758 31.823 0.064 0.000 1.047 15 V HN 0.854 nan 8.190 nan 0.000 0.455 16 A N 2.763 125.601 122.820 0.030 0.000 2.532 16 A HA 0.378 4.698 4.320 0.000 0.000 0.273 16 A C 1.694 179.295 177.584 0.028 0.000 1.342 16 A CA 0.553 52.605 52.037 0.025 0.000 0.929 16 A CB -0.141 18.869 19.000 0.017 0.000 1.051 16 A HN 0.914 nan 8.150 nan 0.000 0.521 17 S N -0.200 115.526 115.700 0.044 0.000 2.172 17 S HA 0.263 4.733 4.470 0.000 0.000 0.183 17 S C 1.427 176.053 174.600 0.042 0.000 1.393 17 S CA 1.216 59.447 58.200 0.050 0.000 2.441 17 S CB -0.703 62.547 63.200 0.083 0.000 0.372 17 S HN 0.792 nan 8.310 nan 0.000 0.349 18 G N 0.059 108.894 108.800 0.059 0.000 2.482 18 G HA2 0.250 4.210 3.960 0.000 0.000 0.184 18 G HA3 0.250 4.210 3.960 0.000 0.000 0.184 18 G C 1.175 176.088 174.900 0.022 0.000 1.331 18 G CA 0.364 45.486 45.100 0.038 0.000 0.668 18 G HN 0.565 nan 8.290 nan 0.000 0.631 19 K N -0.644 119.783 120.400 0.044 0.000 2.044 19 K HA 0.091 4.411 4.320 0.000 0.000 0.204 19 K C 1.019 177.481 176.600 -0.229 0.000 1.049 19 K CA 0.630 56.875 56.287 -0.070 0.000 0.945 19 K CB -0.114 32.370 32.500 -0.026 0.000 0.724 19 K HN 0.293 nan 8.250 nan 0.000 0.440 20 Y N 1.737 122.041 120.300 0.006 0.000 2.627 20 Y HA 0.127 4.677 4.550 0.000 0.000 0.339 20 Y C -0.241 175.661 175.900 0.004 0.000 1.137 20 Y CA -0.369 57.734 58.100 0.005 0.000 1.361 20 Y CB -0.140 38.323 38.460 0.006 0.000 1.180 20 Y HN -0.125 nan 8.280 nan 0.000 0.512 21 K N 1.322 121.742 120.400 0.033 0.000 2.320 21 K HA 0.222 4.542 4.320 0.000 0.000 0.273 21 K C 1.052 177.664 176.600 0.020 0.000 1.146 21 K CA 1.108 57.411 56.287 0.027 0.000 1.144 21 K CB -0.631 31.869 32.500 -0.001 0.000 0.878 21 K HN 0.575 nan 8.250 nan 0.000 0.458 22 G N 3.586 112.409 108.800 0.040 0.000 2.659 22 G HA2 -0.259 3.701 3.960 0.000 0.000 0.202 22 G HA3 -0.259 3.701 3.960 0.000 0.000 0.202 22 G C 0.116 175.042 174.900 0.044 0.000 1.186 22 G CA -0.114 45.004 45.100 0.030 0.000 0.783 22 G HN 0.717 nan 8.290 nan 0.000 0.521 23 R N 0.853 121.394 120.500 0.069 0.000 2.678 23 R HA 0.343 4.684 4.340 0.000 0.000 0.264 23 R C -0.292 176.045 176.300 0.061 0.000 0.995 23 R CA 0.808 56.955 56.100 0.079 0.000 1.098 23 R CB 0.251 30.639 30.300 0.148 0.000 0.949 23 R HN 0.245 nan 8.270 nan 0.000 0.422 24 V N 2.701 122.640 119.914 0.042 0.000 2.680 24 V HA 0.758 4.878 4.120 0.000 0.000 0.309 24 V C 0.487 176.592 176.094 0.018 0.000 1.052 24 V CA -0.143 62.172 62.300 0.025 0.000 0.908 24 V CB 1.907 33.739 31.823 0.016 0.000 1.001 24 V HN 1.009 nan 8.190 nan 0.000 0.431 25 G N 2.527 111.331 108.800 0.007 0.000 2.660 25 G HA2 0.568 4.528 3.960 0.000 0.000 0.290 25 G HA3 0.568 4.528 3.960 0.000 0.000 0.290 25 G C -0.996 173.898 174.900 -0.010 0.000 1.432 25 G CA -0.529 44.569 45.100 -0.002 0.000 0.807 25 G HN 0.613 nan 8.290 nan 0.000 0.485 26 K N -0.863 119.529 120.400 -0.014 0.000 3.290 26 K HA 0.544 4.864 4.320 0.000 0.000 0.271 26 K C 0.715 177.300 176.600 -0.025 0.000 1.071 26 K CA -0.380 55.896 56.287 -0.018 0.000 1.609 26 K CB 0.023 32.514 32.500 -0.015 0.000 2.191 26 K HN 0.270 nan 8.250 nan 0.000 0.698 27 V N 2.961 122.860 119.914 -0.026 0.000 2.726 27 V HA -0.131 3.989 4.120 0.000 0.000 0.304 27 V C 0.921 176.995 176.094 -0.035 0.000 1.115 27 V CA 0.916 63.198 62.300 -0.031 0.000 1.264 27 V CB 0.030 31.838 31.823 -0.026 0.000 0.867 27 V HN 0.763 nan 8.190 nan 0.000 0.498 28 K N 1.599 121.974 120.400 -0.041 0.000 2.402 28 K HA 0.206 4.526 4.320 0.000 0.000 0.204 28 K C 0.030 176.607 176.600 -0.040 0.000 1.056 28 K CA -0.463 55.797 56.287 -0.045 0.000 1.069 28 K CB 0.382 32.850 32.500 -0.053 0.000 0.888 28 K HN 0.606 nan 8.250 nan 0.000 0.546 29 E N 1.591 121.770 120.200 -0.034 0.000 2.497 29 E HA -0.173 4.177 4.350 0.000 0.000 0.223 29 E C -0.222 176.366 176.600 -0.020 0.000 1.892 29 E CA 0.483 56.868 56.400 -0.025 0.000 0.805 29 E CB -1.240 28.448 29.700 -0.019 0.000 0.957 29 E HN 0.184 nan 8.360 nan 0.000 0.326 30 V N 3.434 123.336 119.914 -0.019 0.000 3.332 30 V HA -0.135 3.985 4.120 0.000 0.000 0.305 30 V C 1.820 177.934 176.094 0.034 0.000 1.114 30 V CA -0.176 62.129 62.300 0.009 0.000 1.194 30 V CB 0.298 32.133 31.823 0.019 0.000 1.027 30 V HN 0.497 nan 8.190 nan 0.000 0.492 31 L N 2.856 124.113 121.223 0.057 0.000 2.046 31 L HA 0.110 4.450 4.340 0.000 0.000 0.203 31 L C -0.040 176.864 176.870 0.056 0.000 1.111 31 L CA 1.814 56.679 54.840 0.042 0.000 0.769 31 L CB -2.374 39.702 42.059 0.028 0.000 0.914 31 L HN 0.611 nan 8.230 nan 0.000 0.448 32 P HA 0.090 nan 4.420 nan 0.000 0.275 32 P C 0.909 178.241 177.300 0.053 0.000 1.310 32 P CA 0.272 63.420 63.100 0.081 0.000 0.904 32 P CB 0.549 32.304 31.700 0.093 0.000 1.381 33 K N 1.322 121.737 120.400 0.025 0.000 2.107 33 K HA -0.201 4.119 4.320 0.000 0.000 0.211 33 K C 2.171 178.775 176.600 0.006 0.000 1.049 33 K CA 1.898 58.186 56.287 0.001 0.000 0.927 33 K CB -0.578 31.922 32.500 -0.000 0.000 0.714 33 K HN 0.128 nan 8.250 nan 0.000 0.452 34 K N -1.340 119.072 120.400 0.020 0.000 2.076 34 K HA -0.093 4.227 4.320 0.000 0.000 0.204 34 K C -0.479 176.156 176.600 0.058 0.000 1.051 34 K CA 0.644 56.943 56.287 0.019 0.000 0.949 34 K CB 0.183 32.687 32.500 0.007 0.000 0.726 34 K HN 0.181 nan 8.250 nan 0.000 0.443 35 Y N -1.633 118.573 120.300 -0.156 0.000 3.050 35 Y HA -0.182 4.368 4.550 0.000 0.000 0.134 35 Y C -0.961 174.774 175.900 -0.274 0.000 2.177 35 Y CA 0.138 58.084 58.100 -0.257 0.000 1.160 35 Y CB -1.405 36.845 38.460 -0.349 0.000 1.698 35 Y HN 0.224 nan 8.280 nan 0.000 0.350 36 A N 0.038 122.721 122.820 -0.227 0.000 2.791 36 A HA 0.948 5.268 4.320 0.000 0.000 0.309 36 A C -0.362 177.164 177.584 -0.096 0.000 1.200 36 A CA -0.092 51.835 52.037 -0.182 0.000 0.635 36 A CB 0.591 19.538 19.000 -0.088 0.000 1.393 36 A HN 1.391 nan 8.150 nan 0.000 0.557 37 V N -4.064 115.811 119.914 -0.066 0.000 4.306 37 V HA 0.777 4.897 4.120 0.000 0.000 0.303 37 V C 0.144 176.209 176.094 -0.049 0.000 1.454 37 V CA -0.262 62.004 62.300 -0.056 0.000 0.910 37 V CB 0.870 32.656 31.823 -0.062 0.000 1.241 37 V HN 0.999 nan 8.190 nan 0.000 0.466 38 I N -2.603 117.935 120.570 -0.054 0.000 3.295 38 I HA 0.301 4.471 4.170 0.000 0.000 0.269 38 I C 1.443 177.518 176.117 -0.070 0.000 1.032 38 I CA 1.519 62.782 61.300 -0.061 0.000 1.577 38 I CB 0.685 38.656 38.000 -0.049 0.000 1.927 38 I HN 0.719 nan 8.210 nan 0.000 0.361 39 V N 1.876 121.757 119.914 -0.055 0.000 0.682 39 V HA -0.377 3.743 4.120 0.000 0.000 0.092 39 V C 0.781 176.843 176.094 -0.053 0.000 0.919 39 V CA 2.362 64.633 62.300 -0.049 0.000 3.126 39 V CB -1.141 30.653 31.823 -0.048 0.000 0.271 39 V HN 0.617 nan 8.190 nan 0.000 0.224 40 E N -0.064 120.092 120.200 -0.072 0.000 2.534 40 E HA 0.237 4.587 4.350 0.000 0.000 0.179 40 E C 1.116 177.623 176.600 -0.156 0.000 0.916 40 E CA 0.824 57.178 56.400 -0.077 0.000 1.354 40 E CB 0.204 29.883 29.700 -0.034 0.000 1.321 40 E HN 0.882 nan 8.360 nan 0.000 0.663 41 G N 2.278 110.952 108.800 -0.211 0.000 3.035 41 G HA2 -0.226 3.734 3.960 0.000 0.000 0.201 41 G HA3 -0.226 3.734 3.960 0.000 0.000 0.201 41 G C 0.864 175.147 174.900 -1.028 0.000 1.154 41 G CA 1.235 46.058 45.100 -0.461 0.000 0.836 41 G HN 0.057 nan 8.290 nan 0.000 0.935 42 V N 0.357 119.729 119.914 -0.903 0.000 3.214 42 V HA 0.343 4.463 4.120 0.000 0.000 0.306 42 V C 0.764 176.667 176.094 -0.318 0.000 1.078 42 V CA 0.678 62.528 62.300 -0.749 0.000 1.077 42 V CB 1.567 33.209 31.823 -0.302 0.000 1.121 42 V HN 0.702 nan 8.190 nan 0.000 0.468 43 N N -0.690 117.925 118.700 -0.142 0.000 2.182 43 N HA 0.374 5.114 4.740 0.000 0.000 0.262 43 N C -0.218 175.281 175.510 -0.019 0.000 1.063 43 N CA -0.104 52.907 53.050 -0.066 0.000 0.787 43 N CB 0.088 38.554 38.487 -0.035 0.000 1.699 43 N HN 0.595 nan 8.380 nan 0.000 0.616 44 I N 0.304 120.884 120.570 0.017 0.000 8.641 44 I HA -0.302 3.868 4.170 0.000 0.000 0.126 44 I C -0.790 175.344 176.117 0.029 0.000 1.749 44 I CA 0.313 61.632 61.300 0.031 0.000 2.183 44 I CB -0.494 37.515 38.000 0.016 0.000 3.671 44 I HN -0.189 nan 8.210 nan 0.000 0.212 45 V N 3.210 123.147 119.914 0.039 0.000 2.914 45 V HA 0.455 4.575 4.120 0.000 0.000 0.314 45 V C 0.356 176.434 176.094 -0.026 0.000 1.084 45 V CA -0.568 61.756 62.300 0.041 0.000 0.963 45 V CB 1.986 33.896 31.823 0.146 0.000 1.025 45 V HN 0.771 nan 8.190 nan 0.000 0.432 46 K N 1.787 122.093 120.400 -0.158 0.000 4.224 46 K HA 0.478 4.798 4.320 0.000 0.000 0.207 46 K C -0.518 175.789 176.600 -0.489 0.000 1.175 46 K CA -0.277 55.864 56.287 -0.244 0.000 1.769 46 K CB 0.181 32.542 32.500 -0.233 0.000 2.478 46 K HN 0.585 nan 8.250 nan 0.000 0.507 47 K N -0.862 119.018 120.400 -0.867 0.000 3.351 47 K HA 0.223 4.543 4.320 0.000 0.000 0.110 47 K C -0.873 175.293 176.600 -0.724 0.000 0.911 47 K CA 0.059 55.643 56.287 -1.173 0.000 0.974 47 K CB -0.755 31.559 32.500 -0.310 0.000 0.631 47 K HN 0.317 nan 8.250 nan 0.000 0.348 48 A N 1.037 123.456 122.820 -0.668 0.000 2.522 48 A HA 0.228 4.548 4.320 0.000 0.000 0.285 48 A C 0.917 178.462 177.584 -0.065 0.000 1.222 48 A CA 0.459 52.346 52.037 -0.249 0.000 0.931 48 A CB -0.670 18.234 19.000 -0.160 0.000 1.003 48 A HN 0.284 nan 8.150 nan 0.000 0.560 49 V N 2.731 122.627 119.914 -0.029 0.000 3.621 49 V HA 0.246 4.366 4.120 0.000 0.000 0.285 49 V C 0.813 176.917 176.094 0.017 0.000 1.346 49 V CA 0.679 63.000 62.300 0.034 0.000 1.104 49 V CB -1.802 30.044 31.823 0.039 0.000 0.913 49 V HN 1.061 nan 8.190 nan 0.000 0.432 50 R N -1.547 118.950 120.500 -0.005 0.000 4.220 50 R HA -0.137 4.203 4.340 0.000 0.000 0.314 50 R C 0.165 176.452 176.300 -0.022 0.000 0.248 50 R CA 0.402 56.498 56.100 -0.007 0.000 1.043 50 R CB -0.687 29.615 30.300 0.002 0.000 1.220 50 R HN -0.080 nan 8.270 nan 0.000 0.440 51 V N 0.475 120.373 119.914 -0.026 0.000 3.541 51 V HA 0.107 4.227 4.120 0.000 0.000 0.267 51 V C 0.192 176.266 176.094 -0.033 0.000 1.213 51 V CA 1.444 63.727 62.300 -0.028 0.000 1.149 51 V CB -0.036 31.770 31.823 -0.027 0.000 0.822 51 V HN 0.776 nan 8.190 nan 0.000 0.462 52 S N -1.770 113.905 115.700 -0.041 0.000 2.198 52 S HA 0.143 4.613 4.470 0.000 0.000 0.274 52 S C -3.036 171.522 174.600 -0.070 0.000 0.714 52 S CA -0.991 57.181 58.200 -0.048 0.000 0.863 52 S CB -0.129 63.041 63.200 -0.051 0.000 1.258 52 S HN 0.100 nan 8.310 nan 0.000 0.412 53 P HA -0.064 nan 4.420 nan 0.000 0.113 53 P C -0.435 176.792 177.300 -0.120 0.000 0.708 53 P CA 0.924 63.991 63.100 -0.056 0.000 1.193 53 P CB -0.270 31.418 31.700 -0.020 0.000 1.567 54 K N 3.789 124.037 120.400 -0.253 0.000 2.156 54 K HA 0.228 4.548 4.320 0.000 0.000 0.271 54 K C -0.522 175.732 176.600 -0.576 0.000 0.995 54 K CA -0.772 55.208 56.287 -0.511 0.000 0.890 54 K CB 0.340 32.364 32.500 -0.794 0.000 1.073 54 K HN 0.259 nan 8.250 nan 0.000 0.454 55 Y N 0.889 121.192 120.300 0.006 0.000 2.583 55 Y HA -0.292 4.258 4.550 0.000 0.000 0.046 55 Y C -2.147 173.759 175.900 0.011 0.000 1.767 55 Y CA -0.661 57.443 58.100 0.008 0.000 1.361 55 Y CB -2.164 36.301 38.460 0.007 0.000 2.008 55 Y HN 0.811 nan 8.280 nan 0.000 0.267 56 P HA -0.342 nan 4.420 nan 0.000 0.263 56 P C 0.808 178.164 177.300 0.093 0.000 0.852 56 P CA 2.530 65.687 63.100 0.096 0.000 1.080 56 P CB 0.120 31.874 31.700 0.091 0.000 0.827 57 Q N -1.458 118.400 119.800 0.097 0.000 2.860 57 Q HA 0.427 4.767 4.340 0.000 0.000 0.207 57 Q C 1.749 177.817 176.000 0.113 0.000 1.139 57 Q CA 0.633 56.493 55.803 0.095 0.000 0.661 57 Q CB -0.577 28.221 28.738 0.100 0.000 4.670 57 Q HN 0.578 nan 8.270 nan 0.000 0.380 58 G N -1.876 106.988 108.800 0.107 0.000 2.535 58 G HA2 0.416 4.376 3.960 0.000 0.000 0.191 58 G HA3 0.416 4.376 3.960 0.000 0.000 0.191 58 G C 0.066 175.018 174.900 0.087 0.000 1.242 58 G CA 0.258 45.413 45.100 0.092 0.000 0.797 58 G HN 0.829 nan 8.290 nan 0.000 0.863 59 G N -0.323 108.560 108.800 0.138 0.000 2.999 59 G HA2 -0.098 3.862 3.960 0.000 0.000 0.686 59 G HA3 -0.098 3.862 3.960 0.000 0.000 0.686 59 G C -0.056 174.953 174.900 0.182 0.000 1.057 59 G CA -0.375 44.833 45.100 0.180 0.000 0.784 59 G HN 0.285 nan 8.290 nan 0.000 0.575 60 F N 2.196 122.154 119.950 0.014 0.000 2.797 60 F HA 0.198 4.725 4.527 0.000 0.000 0.302 60 F C 2.541 178.348 175.800 0.010 0.000 1.130 60 F CA -0.387 57.621 58.000 0.013 0.000 1.387 60 F CB -0.085 38.923 39.000 0.012 0.000 1.107 60 F HN 0.477 nan 8.300 nan 0.000 0.577 61 I N -0.106 120.555 120.570 0.150 0.000 2.039 61 I HA -0.258 3.912 4.170 0.000 0.000 0.233 61 I C 1.232 177.376 176.117 0.045 0.000 1.040 61 I CA 1.380 62.730 61.300 0.084 0.000 1.308 61 I CB -0.989 37.043 38.000 0.054 0.000 1.035 61 I HN 0.109 nan 8.210 nan 0.000 0.392 62 E N -0.741 119.468 120.200 0.014 0.000 5.742 62 E HA -0.158 4.192 4.350 0.000 0.000 0.199 62 E C -0.101 176.493 176.600 -0.010 0.000 1.424 62 E CA 0.748 57.141 56.400 -0.011 0.000 2.371 62 E CB -0.625 29.061 29.700 -0.023 0.000 1.918 62 E HN 0.404 nan 8.360 nan 0.000 0.502 63 K N -0.175 120.213 120.400 -0.021 0.000 2.367 63 K HA 0.504 4.824 4.320 0.000 0.000 0.272 63 K C -1.203 175.371 176.600 -0.043 0.000 1.046 63 K CA -0.982 55.288 56.287 -0.028 0.000 0.895 63 K CB 1.036 33.521 32.500 -0.026 0.000 1.512 63 K HN 0.288 nan 8.250 nan 0.000 0.433 64 E N 1.027 121.192 120.200 -0.058 0.000 2.384 64 E HA 0.192 4.542 4.350 0.000 0.000 0.266 64 E C -0.754 175.801 176.600 -0.075 0.000 1.012 64 E CA -0.036 56.312 56.400 -0.088 0.000 0.901 64 E CB 0.716 30.354 29.700 -0.103 0.000 0.967 64 E HN 0.504 nan 8.360 nan 0.000 0.435 65 A N 5.295 128.062 122.820 -0.089 0.000 2.409 65 A HA 0.258 4.578 4.320 0.000 0.000 0.267 65 A C -1.497 176.052 177.584 -0.059 0.000 1.127 65 A CA -1.214 50.788 52.037 -0.059 0.000 0.795 65 A CB 0.121 19.092 19.000 -0.049 0.000 1.061 65 A HN 0.479 nan 8.150 nan 0.000 0.502 66 P HA -0.203 nan 4.420 nan 0.000 0.219 66 P C 0.404 177.688 177.300 -0.028 0.000 1.161 66 P CA 1.845 64.926 63.100 -0.032 0.000 0.909 66 P CB -0.653 31.035 31.700 -0.019 0.000 0.793 67 L N -5.169 116.053 121.223 -0.003 0.000 2.277 67 L HA -0.186 4.154 4.340 0.000 0.000 0.461 67 L C 0.053 176.953 176.870 0.050 0.000 1.003 67 L CA -0.156 54.703 54.840 0.032 0.000 1.248 67 L CB -1.763 40.303 42.059 0.012 0.000 1.025 67 L HN 0.198 nan 8.230 nan 0.000 0.523 68 H N 4.016 123.082 119.070 -0.007 0.000 3.193 68 H HA 0.025 4.581 4.556 0.000 0.000 0.306 68 H C 1.342 176.627 175.328 -0.072 0.000 0.960 68 H CA 1.216 57.254 56.048 -0.017 0.000 1.375 68 H CB 1.369 31.150 29.762 0.031 0.000 1.321 68 H HN 0.902 nan 8.280 nan 0.000 0.578 69 A N 3.848 126.572 122.820 -0.159 0.000 2.070 69 A HA -0.163 4.157 4.320 0.000 0.000 0.220 69 A C 2.550 180.164 177.584 0.049 0.000 1.159 69 A CA 1.524 53.475 52.037 -0.142 0.000 0.656 69 A CB -0.368 18.391 19.000 -0.401 0.000 0.800 69 A HN 0.693 nan 8.150 nan 0.000 0.453 70 S N -0.499 115.391 115.700 0.317 0.000 2.447 70 S HA -0.093 4.377 4.470 0.000 0.000 0.233 70 S C 1.727 176.376 174.600 0.083 0.000 1.006 70 S CA 1.336 59.649 58.200 0.189 0.000 0.957 70 S CB -0.289 62.991 63.200 0.133 0.000 0.773 70 S HN 0.642 nan 8.310 nan 0.000 0.507 71 K N 0.983 121.433 120.400 0.084 0.000 2.459 71 K HA 0.088 4.408 4.320 0.000 0.000 0.193 71 K C 0.463 177.083 176.600 0.033 0.000 1.030 71 K CA 0.305 56.620 56.287 0.047 0.000 1.026 71 K CB 0.294 32.827 32.500 0.055 0.000 0.809 71 K HN 0.450 nan 8.250 nan 0.000 0.504 72 V N -0.878 119.049 119.914 0.022 0.000 2.630 72 V HA 0.497 4.617 4.120 0.000 0.000 0.305 72 V C -0.558 175.535 176.094 -0.003 0.000 1.046 72 V CA -1.135 61.166 62.300 0.002 0.000 0.934 72 V CB 1.708 33.518 31.823 -0.020 0.000 1.003 72 V HN 0.028 nan 8.190 nan 0.000 0.451 73 R N 3.680 124.178 120.500 -0.004 0.000 2.628 73 R HA 0.549 4.889 4.340 0.000 0.000 0.288 73 R C -2.841 173.452 176.300 -0.012 0.000 0.980 73 R CA -1.893 54.204 56.100 -0.005 0.000 0.891 73 R CB 2.749 33.051 30.300 0.004 0.000 1.188 73 R HN 0.587 nan 8.270 nan 0.000 0.450 74 P HA 0.161 nan 4.420 nan 0.000 0.272 74 P C -0.416 176.878 177.300 -0.011 0.000 1.254 74 P CA 0.041 63.129 63.100 -0.020 0.000 0.795 74 P CB 1.203 32.890 31.700 -0.022 0.000 1.022 75 I N -1.594 118.970 120.570 -0.011 0.000 2.842 75 I HA 0.368 4.538 4.170 0.000 0.000 0.297 75 I C -1.188 174.926 176.117 -0.006 0.000 1.380 75 I CA -0.443 60.853 61.300 -0.006 0.000 1.018 75 I CB 2.191 40.188 38.000 -0.004 0.000 1.311 75 I HN 0.512 nan 8.210 nan 0.000 0.439 76 C N 5.312 124.610 119.300 -0.003 0.000 3.249 76 C HA 0.291 4.751 4.460 0.000 0.000 0.358 76 C C -2.623 172.366 174.990 -0.001 0.000 1.187 76 C CA -0.611 58.405 59.018 -0.003 0.000 1.170 76 C CB 1.952 29.690 27.740 -0.003 0.000 1.478 76 C HN 0.635 nan 8.230 nan 0.000 0.508 77 P HA 0.036 nan 4.420 nan 0.000 0.035 77 P C 0.233 177.533 177.300 0.000 0.000 0.507 77 P CA 2.380 65.479 63.100 -0.000 0.000 1.047 77 P CB -0.456 31.244 31.700 -0.001 0.000 1.842 78 A N 0.129 122.950 122.820 0.000 0.000 3.569 78 A HA 0.346 4.666 4.320 0.000 0.000 0.070 78 A C -1.035 176.550 177.584 0.001 0.000 1.300 78 A CA 0.169 52.207 52.037 0.001 0.000 1.200 78 A CB -0.373 18.628 19.000 0.001 0.000 0.867 78 A HN 0.999 nan 8.150 nan 0.000 0.412 79 C N -2.452 116.849 119.300 0.001 0.000 3.198 79 C HA 0.703 5.163 4.460 0.000 0.000 0.402 79 C C 0.895 175.886 174.990 0.003 0.000 0.985 79 C CA 0.153 59.172 59.018 0.002 0.000 1.323 79 C CB 0.035 27.777 27.740 0.003 0.000 1.713 79 C HN 3.389 nan 8.230 nan 0.000 0.539 80 G N 2.615 111.416 108.800 0.002 0.000 2.601 80 G HA2 0.306 4.266 3.960 0.000 0.000 0.224 80 G HA3 0.306 4.266 3.960 0.000 0.000 0.224 80 G C -0.239 174.663 174.900 0.003 0.000 1.171 80 G CA 0.474 45.575 45.100 0.003 0.000 1.009 80 G HN 2.056 nan 8.290 nan 0.000 0.589 81 K N -0.187 120.216 120.400 0.005 0.000 7.484 81 K HA -0.151 4.169 4.320 0.000 0.000 0.590 81 K C -2.078 174.526 176.600 0.007 0.000 2.588 81 K CA 0.724 57.014 56.287 0.006 0.000 2.018 81 K CB -0.440 32.063 32.500 0.005 0.000 2.133 81 K HN 0.442 nan 8.250 nan 0.000 0.239 82 P HA -0.050 nan 4.420 nan 0.000 0.286 82 P C -0.042 177.264 177.300 0.009 0.000 1.394 82 P CA 0.528 63.636 63.100 0.012 0.000 0.763 82 P CB 0.286 31.996 31.700 0.016 0.000 1.632 83 T N -5.385 109.176 114.554 0.011 0.000 2.749 83 T HA 0.741 5.091 4.350 0.000 0.000 0.310 83 T C -0.802 173.905 174.700 0.013 0.000 1.496 83 T CA -1.009 61.097 62.100 0.009 0.000 1.006 83 T CB 2.014 70.886 68.868 0.007 0.000 1.457 83 T HN 0.203 nan 8.240 nan 0.000 0.497 84 R N -0.893 119.614 120.500 0.012 0.000 2.929 84 R HA 0.860 5.200 4.340 0.000 0.000 0.259 84 R C -1.501 174.807 176.300 0.014 0.000 1.141 84 R CA -0.935 55.173 56.100 0.014 0.000 0.991 84 R CB 1.861 32.169 30.300 0.013 0.000 1.287 84 R HN 0.720 nan 8.270 nan 0.000 0.450 85 V N -0.467 119.456 119.914 0.015 0.000 2.925 85 V HA 0.642 4.762 4.120 0.000 0.000 0.311 85 V C -0.866 175.239 176.094 0.019 0.000 1.104 85 V CA -1.059 61.251 62.300 0.016 0.000 0.954 85 V CB 1.830 33.663 31.823 0.016 0.000 1.022 85 V HN 0.658 nan 8.190 nan 0.000 0.427 86 R N 2.080 122.592 120.500 0.021 0.000 2.664 86 R HA 0.483 4.823 4.340 0.000 0.000 0.286 86 R C 1.163 177.483 176.300 0.034 0.000 0.967 86 R CA -0.487 55.630 56.100 0.028 0.000 0.933 86 R CB 2.081 32.398 30.300 0.029 0.000 1.146 86 R HN 0.959 nan 8.270 nan 0.000 0.468 87 K N 1.890 122.316 120.400 0.045 0.000 2.097 87 K HA -0.119 4.201 4.320 0.000 0.000 0.205 87 K C 0.423 177.064 176.600 0.068 0.000 1.050 87 K CA 1.248 57.566 56.287 0.052 0.000 0.938 87 K CB 0.016 32.559 32.500 0.073 0.000 0.718 87 K HN 0.623 nan 8.250 nan 0.000 0.442 88 K N -1.778 118.675 120.400 0.089 0.000 3.596 88 K HA -0.275 4.045 4.320 0.000 0.000 0.295 88 K C 0.081 176.810 176.600 0.216 0.000 1.230 88 K CA 1.225 57.577 56.287 0.108 0.000 1.029 88 K CB -1.717 30.824 32.500 0.068 0.000 1.303 88 K HN 0.499 nan 8.250 nan 0.000 0.442 89 F N -2.177 117.774 119.950 0.002 0.000 2.844 89 F HA -0.249 4.278 4.527 0.000 0.000 0.288 89 F C -0.173 175.628 175.800 0.001 0.000 0.732 89 F CA 1.523 59.524 58.000 0.002 0.000 1.378 89 F CB -1.090 37.911 39.000 0.001 0.000 1.597 89 F HN 0.105 nan 8.300 nan 0.000 0.376 90 L N -3.298 117.902 121.223 -0.038 0.000 5.014 90 L HA 0.474 4.814 4.340 0.000 0.000 0.507 90 L C 0.136 176.984 176.870 -0.037 0.000 0.848 90 L CA 0.179 54.974 54.840 -0.076 0.000 2.035 90 L CB -0.437 41.610 42.059 -0.020 0.000 1.926 90 L HN 0.156 nan 8.230 nan 0.000 0.609 91 E N -0.538 119.657 120.200 -0.008 0.000 2.000 91 E HA 0.439 4.789 4.350 0.000 0.000 0.219 91 E C -1.422 175.182 176.600 0.007 0.000 1.483 91 E CA -0.915 55.483 56.400 -0.004 0.000 0.979 91 E CB 0.594 30.295 29.700 0.002 0.000 1.735 91 E HN 0.053 nan 8.360 nan 0.000 0.555 92 N N -0.232 118.473 118.700 0.008 0.000 2.314 92 N HA 0.655 5.395 4.740 0.000 0.000 0.294 92 N C -1.545 173.973 175.510 0.013 0.000 1.029 92 N CA -0.194 52.863 53.050 0.011 0.000 0.845 92 N CB 1.921 40.413 38.487 0.009 0.000 1.321 92 N HN 0.580 nan 8.380 nan 0.000 0.481 93 G N 1.723 110.532 108.800 0.015 0.000 2.766 93 G HA2 0.338 4.298 3.960 0.000 0.000 0.297 93 G HA3 0.338 4.298 3.960 0.000 0.000 0.297 93 G C -0.839 174.068 174.900 0.012 0.000 1.431 93 G CA -0.784 44.323 45.100 0.013 0.000 1.042 93 G HN 0.642 nan 8.290 nan 0.000 0.542 94 K N 0.330 120.735 120.400 0.008 0.000 2.140 94 K HA 0.738 5.058 4.320 0.000 0.000 0.237 94 K C -0.322 176.283 176.600 0.007 0.000 1.045 94 K CA -0.681 55.611 56.287 0.008 0.000 0.896 94 K CB 1.173 33.675 32.500 0.004 0.000 1.122 94 K HN 0.529 nan 8.250 nan 0.000 0.503 95 K N 0.664 121.068 120.400 0.007 0.000 2.633 95 K HA 0.137 4.457 4.320 0.000 0.000 0.268 95 K C -0.779 175.825 176.600 0.006 0.000 1.005 95 K CA -0.598 55.693 56.287 0.006 0.000 0.976 95 K CB 0.747 33.252 32.500 0.008 0.000 1.372 95 K HN 0.810 nan 8.250 nan 0.000 0.420 96 I N -0.270 120.303 120.570 0.004 0.000 3.276 96 I HA 0.470 4.640 4.170 0.000 0.000 0.306 96 I C 0.340 176.460 176.117 0.005 0.000 1.060 96 I CA -0.790 60.513 61.300 0.005 0.000 1.133 96 I CB 0.467 38.468 38.000 0.003 0.000 1.473 96 I HN 0.633 nan 8.210 nan 0.000 0.649 97 R N 2.539 123.043 120.500 0.006 0.000 2.413 97 R HA 0.275 4.615 4.340 0.000 0.000 0.333 97 R C -0.701 175.602 176.300 0.004 0.000 1.074 97 R CA 0.146 56.250 56.100 0.006 0.000 0.982 97 R CB -1.225 29.078 30.300 0.006 0.000 0.981 97 R HN 0.631 nan 8.270 nan 0.000 0.452 98 V N 4.114 124.030 119.914 0.004 0.000 6.244 98 V HA -0.320 3.800 4.120 0.000 0.000 0.295 98 V C -0.054 176.041 176.094 0.002 0.000 0.550 98 V CA 0.962 63.264 62.300 0.003 0.000 0.756 98 V CB -2.566 29.258 31.823 0.003 0.000 0.665 98 V HN 0.961 nan 8.190 nan 0.000 0.592 99 C N -0.507 118.794 119.300 0.002 0.000 3.297 99 C HA 0.878 5.338 4.460 0.000 0.000 0.302 99 C C 0.155 175.146 174.990 0.002 0.000 1.774 99 C CA 0.333 59.352 59.018 0.002 0.000 1.075 99 C CB 0.922 28.663 27.740 0.001 0.000 1.993 99 C HN 2.416 nan 8.230 nan 0.000 0.385 100 A N 0.355 123.176 122.820 0.002 0.000 2.489 100 A HA 0.724 5.044 4.320 0.000 0.000 0.293 100 A C -0.921 176.664 177.584 0.001 0.000 1.004 100 A CA 0.687 52.726 52.037 0.003 0.000 0.626 100 A CB 0.543 19.545 19.000 0.004 0.000 1.345 100 A HN 1.628 nan 8.150 nan 0.000 0.447 101 K N -1.852 118.550 120.400 0.003 0.000 2.217 101 K HA 0.116 4.436 4.320 0.000 0.000 0.777 101 K C -0.292 176.306 176.600 -0.003 0.000 2.546 101 K CA 1.033 57.321 56.287 0.001 0.000 1.648 101 K CB -1.233 31.267 32.500 -0.000 0.000 2.776 101 K HN 2.930 nan 8.250 nan 0.000 0.158 102 C N 0.000 119.297 119.300 -0.006 0.000 2.653 102 C HA 0.000 4.460 4.460 0.000 0.000 0.325 102 C CA 0.000 nan 59.018 nan 0.000 1.963 102 C CB 0.000 nan 27.740 nan 0.000 2.134 102 C HN 0.000 nan 8.230 nan 0.000 0.568