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 2z0g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIKP FKLDEVKDAL VEIGIGGMTV TEVKGFXXXX XXXXXXXXXX DATA SEQUENCE XXXDFLPKVK IEVVVRDEDV EKVVETIVKT AQTGRVGDGK IFIIPVEDVI DATA SEQUENCE RIRTGERGEQ AI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 1.498 121.902 120.400 0.006 0.000 2.502 2 K HA 0.537 4.856 4.320 -0.001 0.000 0.257 2 K C -1.571 175.036 176.600 0.011 0.000 0.938 2 K CA -0.859 55.434 56.287 0.010 0.000 0.819 2 K CB 3.050 35.557 32.500 0.013 0.000 1.333 2 K HN 0.646 nan 8.250 nan 0.000 0.434 3 K N 2.901 123.312 120.400 0.017 0.000 2.183 3 K HA 0.409 4.728 4.320 -0.001 0.000 0.274 3 K C -0.689 175.928 176.600 0.028 0.000 1.009 3 K CA -0.402 55.896 56.287 0.019 0.000 0.888 3 K CB 0.604 33.118 32.500 0.022 0.000 1.078 3 K HN 0.517 nan 8.250 nan 0.000 0.459 4 I N 4.031 124.612 120.570 0.018 0.000 2.355 4 I HA 0.187 4.356 4.170 -0.001 0.000 0.288 4 I C -0.418 175.702 176.117 0.005 0.000 0.999 4 I CA -0.546 60.763 61.300 0.014 0.000 1.163 4 I CB 1.602 39.599 38.000 -0.005 0.000 1.316 4 I HN 0.704 nan 8.210 nan 0.000 0.454 5 E N 6.622 126.832 120.200 0.018 0.000 2.155 5 E HA 0.688 5.037 4.350 -0.001 0.000 0.264 5 E C -1.402 175.115 176.600 -0.138 0.000 0.886 5 E CA -0.679 55.719 56.400 -0.003 0.000 0.752 5 E CB 1.588 31.353 29.700 0.108 0.000 1.133 5 E HN 0.719 nan 8.360 nan 0.000 0.414 6 A N 5.906 128.637 122.820 -0.149 0.000 2.331 6 A HA 0.532 4.851 4.320 -0.001 0.000 0.320 6 A C -0.783 176.685 177.584 -0.193 0.000 1.138 6 A CA -0.807 51.097 52.037 -0.221 0.000 0.790 6 A CB 0.785 19.691 19.000 -0.156 0.000 1.206 6 A HN 0.611 nan 8.150 nan 0.000 0.470 7 I N 4.649 125.072 120.570 -0.245 0.000 2.328 7 I HA 0.391 4.560 4.170 -0.001 0.000 0.287 7 I C 0.096 176.127 176.117 -0.143 0.000 1.012 7 I CA -0.007 61.195 61.300 -0.164 0.000 1.195 7 I CB 0.143 38.049 38.000 -0.156 0.000 1.350 7 I HN 0.709 nan 8.210 nan 0.000 0.464 8 I N 2.592 123.090 120.570 -0.121 0.000 3.206 8 I HA 0.585 4.754 4.170 -0.001 0.000 0.313 8 I C -0.159 175.880 176.117 -0.130 0.000 1.103 8 I CA -1.285 59.934 61.300 -0.135 0.000 0.985 8 I CB 1.937 39.842 38.000 -0.159 0.000 1.240 8 I HN 0.275 nan 8.210 nan 0.000 0.464 9 K N 2.346 122.632 120.400 -0.190 0.000 2.350 9 K HA 0.236 4.555 4.320 -0.001 0.000 0.279 9 K C -1.901 174.570 176.600 -0.215 0.000 1.027 9 K CA -1.098 55.078 56.287 -0.185 0.000 0.969 9 K CB 0.795 33.118 32.500 -0.295 0.000 0.954 9 K HN 0.382 nan 8.250 nan 0.000 0.474 10 P HA -0.226 nan 4.420 nan 0.000 0.216 10 P C 0.914 178.215 177.300 0.001 0.000 1.154 10 P CA 1.364 64.458 63.100 -0.010 0.000 0.865 10 P CB -0.027 31.709 31.700 0.061 0.000 0.789 11 F N -1.003 118.946 119.950 -0.001 0.000 2.365 11 F HA 0.023 4.550 4.527 -0.000 0.000 0.300 11 F C 1.433 177.231 175.800 -0.004 0.000 1.090 11 F CA 0.980 58.979 58.000 -0.002 0.000 1.408 11 F CB -0.993 38.007 39.000 0.001 0.000 1.060 11 F HN -0.273 nan 8.300 nan 0.000 0.534 12 K N 0.999 121.061 120.400 -0.563 0.000 2.487 12 K HA 0.075 4.394 4.320 -0.001 0.000 0.192 12 K C 1.872 178.367 176.600 -0.175 0.000 1.027 12 K CA 0.270 56.319 56.287 -0.396 0.000 1.054 12 K CB -0.374 31.813 32.500 -0.521 0.000 0.824 12 K HN 0.382 nan 8.250 nan 0.000 0.510 13 L N 1.911 123.061 121.223 -0.121 0.000 1.990 13 L HA -0.215 4.124 4.340 -0.001 0.000 0.213 13 L C 1.310 178.155 176.870 -0.041 0.000 1.072 13 L CA 2.068 56.866 54.840 -0.070 0.000 0.755 13 L CB -0.494 41.539 42.059 -0.043 0.000 0.889 13 L HN 0.049 nan 8.230 nan 0.000 0.432 14 D N -0.495 119.894 120.400 -0.017 0.000 2.117 14 D HA -0.170 4.470 4.640 -0.001 0.000 0.197 14 D C 2.144 178.438 176.300 -0.010 0.000 0.987 14 D CA 1.462 55.459 54.000 -0.005 0.000 0.829 14 D CB -0.018 40.789 40.800 0.012 0.000 0.961 14 D HN 0.540 nan 8.370 nan 0.000 0.460 15 E N -0.057 120.136 120.200 -0.012 0.000 2.051 15 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 15 E C 2.243 178.826 176.600 -0.028 0.000 0.991 15 E CA 0.670 57.062 56.400 -0.013 0.000 0.799 15 E CB 0.062 29.756 29.700 -0.010 0.000 0.748 15 E HN 0.071 nan 8.360 nan 0.000 0.449 16 V N 1.926 121.811 119.914 -0.048 0.000 2.358 16 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 16 V C 2.403 178.474 176.094 -0.038 0.000 1.047 16 V CA 1.560 63.830 62.300 -0.051 0.000 1.035 16 V CB -0.481 31.299 31.823 -0.072 0.000 0.658 16 V HN 0.223 nan 8.190 nan 0.000 0.452 17 K N 0.167 120.546 120.400 -0.034 0.000 2.026 17 K HA -0.238 4.081 4.320 -0.001 0.000 0.208 17 K C 1.809 178.398 176.600 -0.018 0.000 1.048 17 K CA 2.098 58.370 56.287 -0.025 0.000 0.929 17 K CB -0.421 32.066 32.500 -0.022 0.000 0.713 17 K HN 0.444 nan 8.250 nan 0.000 0.439 18 D N 0.529 120.920 120.400 -0.015 0.000 2.097 18 D HA -0.120 4.519 4.640 -0.001 0.000 0.195 18 D C 1.849 178.142 176.300 -0.011 0.000 0.989 18 D CA 1.431 55.425 54.000 -0.010 0.000 0.827 18 D CB -0.257 40.540 40.800 -0.006 0.000 0.966 18 D HN 0.340 nan 8.370 nan 0.000 0.456 19 A N 0.839 123.650 122.820 -0.014 0.000 1.940 19 A HA -0.145 4.174 4.320 -0.001 0.000 0.219 19 A C 2.416 179.991 177.584 -0.015 0.000 1.176 19 A CA 1.005 53.033 52.037 -0.015 0.000 0.631 19 A CB -0.749 18.240 19.000 -0.018 0.000 0.814 19 A HN 0.209 nan 8.150 nan 0.000 0.446 20 L N -0.903 120.309 121.223 -0.019 0.000 2.072 20 L HA -0.115 4.224 4.340 -0.001 0.000 0.205 20 L C 2.497 179.359 176.870 -0.013 0.000 1.079 20 L CA 0.814 55.643 54.840 -0.018 0.000 0.752 20 L CB -0.538 41.508 42.059 -0.022 0.000 0.906 20 L HN 0.232 nan 8.230 nan 0.000 0.436 21 V N -0.035 119.872 119.914 -0.012 0.000 2.407 21 V HA -0.272 3.847 4.120 -0.001 0.000 0.248 21 V C 2.410 178.500 176.094 -0.008 0.000 1.055 21 V CA 1.686 63.981 62.300 -0.009 0.000 1.049 21 V CB -0.411 31.407 31.823 -0.008 0.000 0.662 21 V HN 0.452 nan 8.190 nan 0.000 0.455 22 E N 0.176 120.371 120.200 -0.008 0.000 2.085 22 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 22 E C 1.856 178.453 176.600 -0.006 0.000 0.994 22 E CA 1.830 58.226 56.400 -0.006 0.000 0.801 22 E CB -0.219 29.477 29.700 -0.006 0.000 0.743 22 E HN 0.830 nan 8.360 nan 0.000 0.453 23 I N -3.105 117.460 120.570 -0.008 0.000 3.749 23 I HA 0.300 4.469 4.170 -0.001 0.000 0.314 23 I C 1.009 177.122 176.117 -0.007 0.000 1.278 23 I CA 0.508 61.804 61.300 -0.007 0.000 1.158 23 I CB 0.088 38.083 38.000 -0.009 0.000 1.018 23 I HN 0.081 nan 8.210 nan 0.000 0.435 24 G N 1.490 110.286 108.800 -0.006 0.000 2.141 24 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.231 24 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.231 24 G C 0.006 174.902 174.900 -0.006 0.000 0.984 24 G CA -0.294 44.802 45.100 -0.006 0.000 0.660 24 G HN 0.301 nan 8.290 nan 0.000 0.525 25 I N 1.923 122.488 120.570 -0.008 0.000 2.517 25 I HA 0.288 4.457 4.170 -0.001 0.000 0.285 25 I C 1.866 177.979 176.117 -0.008 0.000 1.106 25 I CA 0.826 62.121 61.300 -0.008 0.000 1.402 25 I CB 0.499 38.492 38.000 -0.011 0.000 1.399 25 I HN 0.117 nan 8.210 nan 0.000 0.535 26 G N 5.392 114.188 108.800 -0.006 0.000 2.408 26 G HA2 0.216 4.175 3.960 -0.001 0.000 0.215 26 G HA3 0.216 4.175 3.960 -0.001 0.000 0.215 26 G C 0.647 175.543 174.900 -0.006 0.000 1.156 26 G CA 0.629 45.725 45.100 -0.006 0.000 0.793 26 G HN 0.772 nan 8.290 nan 0.000 0.535 27 G N -0.883 107.913 108.800 -0.007 0.000 2.692 27 G HA2 0.617 4.577 3.960 -0.001 0.000 0.291 27 G HA3 0.617 4.577 3.960 -0.001 0.000 0.291 27 G C -1.028 173.866 174.900 -0.009 0.000 1.423 27 G CA -0.519 44.577 45.100 -0.008 0.000 0.843 27 G HN 0.679 nan 8.290 nan 0.000 0.486 28 M N -0.643 118.951 119.600 -0.010 0.000 2.534 28 M HA 0.705 5.184 4.480 -0.001 0.000 0.280 28 M C -1.679 174.613 176.300 -0.012 0.000 1.217 28 M CA -0.668 54.624 55.300 -0.013 0.000 0.893 28 M CB 2.093 34.683 32.600 -0.017 0.000 1.730 28 M HN 0.391 nan 8.290 nan 0.000 0.483 29 T N 2.029 116.575 114.554 -0.013 0.000 2.807 29 T HA 0.707 5.056 4.350 -0.001 0.000 0.279 29 T C -0.868 173.822 174.700 -0.017 0.000 0.993 29 T CA -0.555 61.537 62.100 -0.013 0.000 0.970 29 T CB 1.845 70.707 68.868 -0.010 0.000 0.950 29 T HN 0.519 nan 8.240 nan 0.000 0.441 30 V N 3.282 123.185 119.914 -0.017 0.000 2.604 30 V HA 0.675 4.795 4.120 -0.001 0.000 0.305 30 V C -0.080 176.002 176.094 -0.020 0.000 1.043 30 V CA -0.698 61.589 62.300 -0.021 0.000 0.888 30 V CB 2.166 33.975 31.823 -0.022 0.000 0.995 30 V HN 1.011 nan 8.190 nan 0.000 0.429 31 T N 3.107 117.647 114.554 -0.023 0.000 2.893 31 T HA 0.429 4.778 4.350 -0.001 0.000 0.293 31 T C -0.617 174.067 174.700 -0.027 0.000 1.027 31 T CA -0.675 61.411 62.100 -0.023 0.000 0.988 31 T CB 1.815 70.669 68.868 -0.024 0.000 1.043 31 T HN 0.679 nan 8.240 nan 0.000 0.461 32 E N 1.779 121.963 120.200 -0.026 0.000 2.259 32 E HA 0.487 4.836 4.350 -0.001 0.000 0.281 32 E C 0.001 176.578 176.600 -0.039 0.000 1.037 32 E CA -0.535 55.849 56.400 -0.026 0.000 0.854 32 E CB 1.031 30.720 29.700 -0.019 0.000 1.051 32 E HN 0.484 nan 8.360 nan 0.000 0.409 33 V N 0.088 119.975 119.914 -0.044 0.000 3.156 33 V HA 0.627 4.746 4.120 -0.001 0.000 0.310 33 V C -0.973 175.077 176.094 -0.073 0.000 1.234 33 V CA -1.040 61.218 62.300 -0.069 0.000 1.065 33 V CB 2.205 33.988 31.823 -0.067 0.000 1.088 33 V HN 0.484 nan 8.190 nan 0.000 0.451 34 K N -0.275 120.047 120.400 -0.130 0.000 2.426 34 K HA 0.870 5.189 4.320 -0.001 0.000 0.251 34 K C -0.362 176.182 176.600 -0.092 0.000 0.941 34 K CA -0.082 56.139 56.287 -0.110 0.000 0.808 34 K CB 2.266 34.633 32.500 -0.222 0.000 1.265 34 K HN 1.377 nan 8.250 nan 0.000 0.432 35 G N 1.041 109.914 108.800 0.123 0.000 2.548 35 G HA2 0.696 4.655 3.960 -0.001 0.000 0.301 35 G HA3 0.696 4.655 3.960 -0.001 0.000 0.301 35 G C -1.844 173.239 174.900 0.306 0.000 1.349 35 G CA -0.702 44.485 45.100 0.145 0.000 0.792 35 G HN 0.491 nan 8.290 nan 0.000 0.481 55 F N 0.979 121.018 119.950 0.150 0.000 2.411 55 F HA 0.430 4.956 4.527 -0.002 0.000 0.350 55 F C 0.496 176.369 175.800 0.121 0.000 1.114 55 F CA -0.451 57.666 58.000 0.194 0.000 1.135 55 F CB 0.897 39.986 39.000 0.149 0.000 1.120 55 F HN -0.050 nan 8.300 nan 0.000 0.495 56 L N 5.942 127.371 121.223 0.344 0.000 2.331 56 L HA 0.490 4.829 4.340 -0.001 0.000 0.275 56 L C -2.231 174.726 176.870 0.146 0.000 1.022 56 L CA -2.302 52.657 54.840 0.199 0.000 0.812 56 L CB 1.818 43.977 42.059 0.165 0.000 1.257 56 L HN 0.335 nan 8.230 nan 0.000 0.435 57 P HA 0.196 nan 4.420 nan 0.000 0.271 57 P C -1.260 176.068 177.300 0.047 0.000 1.216 57 P CA -0.239 62.896 63.100 0.059 0.000 0.771 57 P CB 1.337 33.069 31.700 0.053 0.000 0.864 58 K N 1.359 121.769 120.400 0.016 0.000 2.439 58 K HA 0.623 4.942 4.320 -0.001 0.000 0.260 58 K C -1.007 175.578 176.600 -0.024 0.000 1.032 58 K CA -1.084 55.200 56.287 -0.005 0.000 0.882 58 K CB 1.840 34.332 32.500 -0.014 0.000 1.420 58 K HN 0.162 nan 8.250 nan 0.000 0.455 59 V N 1.307 121.194 119.914 -0.045 0.000 2.588 59 V HA 0.347 4.466 4.120 -0.001 0.000 0.304 59 V C -0.421 175.637 176.094 -0.059 0.000 1.042 59 V CA -0.896 61.376 62.300 -0.048 0.000 0.877 59 V CB 1.947 33.738 31.823 -0.053 0.000 0.996 59 V HN 0.577 nan 8.190 nan 0.000 0.425 60 K N 5.300 125.670 120.400 -0.050 0.000 2.213 60 K HA 0.674 4.993 4.320 -0.001 0.000 0.270 60 K C -1.295 175.277 176.600 -0.046 0.000 1.002 60 K CA -0.488 55.768 56.287 -0.051 0.000 0.868 60 K CB 1.114 33.594 32.500 -0.034 0.000 1.093 60 K HN 0.629 nan 8.250 nan 0.000 0.454 61 I N 3.382 123.919 120.570 -0.056 0.000 2.441 61 I HA 0.268 4.437 4.170 -0.001 0.000 0.295 61 I C -0.504 175.591 176.117 -0.036 0.000 0.994 61 I CA -0.697 60.575 61.300 -0.046 0.000 1.144 61 I CB 1.997 39.964 38.000 -0.055 0.000 1.314 61 I HN 0.589 nan 8.210 nan 0.000 0.445 62 E N 5.369 125.556 120.200 -0.023 0.000 2.234 62 E HA 0.598 4.948 4.350 -0.001 0.000 0.266 62 E C -1.331 175.262 176.600 -0.012 0.000 0.877 62 E CA -0.701 55.691 56.400 -0.012 0.000 0.758 62 E CB 2.962 32.661 29.700 -0.003 0.000 1.170 62 E HN 0.419 nan 8.360 nan 0.000 0.415 63 V N -0.478 119.430 119.914 -0.010 0.000 2.925 63 V HA 0.712 4.831 4.120 -0.001 0.000 0.311 63 V C -0.875 175.217 176.094 -0.003 0.000 1.104 63 V CA -0.812 61.483 62.300 -0.009 0.000 0.954 63 V CB 1.931 33.747 31.823 -0.013 0.000 1.022 63 V HN 0.380 nan 8.190 nan 0.000 0.427 64 V N 4.201 124.113 119.914 -0.002 0.000 2.487 64 V HA 0.813 4.932 4.120 -0.001 0.000 0.298 64 V C 0.026 176.120 176.094 -0.001 0.000 1.028 64 V CA 0.097 62.397 62.300 0.001 0.000 0.860 64 V CB 1.540 33.364 31.823 0.001 0.000 0.991 64 V HN 1.295 nan 8.190 nan 0.000 0.427 65 V N 2.779 122.693 119.914 0.000 0.000 3.167 65 V HA 0.700 4.819 4.120 -0.001 0.000 0.310 65 V C -0.253 175.841 176.094 0.000 0.000 1.207 65 V CA -1.417 60.883 62.300 -0.001 0.000 1.059 65 V CB 2.090 33.911 31.823 -0.002 0.000 1.079 65 V HN 0.754 nan 8.190 nan 0.000 0.446 66 R N 0.763 121.263 120.500 -0.000 0.000 2.643 66 R HA 0.199 4.538 4.340 -0.001 0.000 0.270 66 R C 0.541 176.842 176.300 0.001 0.000 1.061 66 R CA -0.073 56.028 56.100 0.000 0.000 1.107 66 R CB 0.263 30.563 30.300 -0.000 0.000 0.999 66 R HN 0.826 nan 8.270 nan 0.000 0.460 67 D N 2.074 122.475 120.400 0.002 0.000 2.172 67 D HA -0.218 4.421 4.640 -0.001 0.000 0.196 67 D C 1.608 177.909 176.300 0.002 0.000 0.999 67 D CA 1.638 55.640 54.000 0.003 0.000 0.856 67 D CB 0.049 40.851 40.800 0.003 0.000 0.934 67 D HN 0.646 nan 8.370 nan 0.000 0.453 68 E N 0.311 120.511 120.200 0.001 0.000 2.418 68 E HA -0.133 4.216 4.350 -0.001 0.000 0.197 68 E C 0.470 177.070 176.600 -0.000 0.000 1.026 68 E CA 0.774 57.175 56.400 0.000 0.000 0.862 68 E CB -0.020 29.680 29.700 0.000 0.000 0.799 68 E HN 0.266 nan 8.360 nan 0.000 0.518 69 D N 0.874 121.274 120.400 -0.001 0.000 2.379 69 D HA 0.053 4.692 4.640 -0.001 0.000 0.208 69 D C 1.948 178.246 176.300 -0.003 0.000 1.065 69 D CA 0.057 54.055 54.000 -0.002 0.000 0.848 69 D CB 0.592 41.391 40.800 -0.003 0.000 0.949 69 D HN 0.023 nan 8.370 nan 0.000 0.509 70 V N 1.641 121.554 119.914 -0.001 0.000 2.252 70 V HA -0.242 3.877 4.120 -0.001 0.000 0.249 70 V C 2.458 178.550 176.094 -0.002 0.000 1.056 70 V CA 1.624 63.924 62.300 -0.000 0.000 1.022 70 V CB -0.266 31.559 31.823 0.004 0.000 0.641 70 V HN 0.120 nan 8.190 nan 0.000 0.445 71 E N 0.056 120.256 120.200 -0.001 0.000 2.085 71 E HA -0.254 4.095 4.350 -0.001 0.000 0.194 71 E C 2.179 178.775 176.600 -0.005 0.000 0.994 71 E CA 1.507 57.906 56.400 -0.002 0.000 0.801 71 E CB -0.341 29.358 29.700 -0.001 0.000 0.743 71 E HN 0.488 nan 8.360 nan 0.000 0.453 72 K N 0.875 121.271 120.400 -0.005 0.000 2.057 72 K HA -0.076 4.243 4.320 -0.001 0.000 0.207 72 K C 2.040 178.634 176.600 -0.011 0.000 1.049 72 K CA 0.868 57.151 56.287 -0.007 0.000 0.931 72 K CB -0.476 32.020 32.500 -0.006 0.000 0.714 72 K HN -0.046 nan 8.250 nan 0.000 0.440 73 V N -0.047 119.860 119.914 -0.011 0.000 2.358 73 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 73 V C 2.272 178.354 176.094 -0.021 0.000 1.047 73 V CA 1.633 63.924 62.300 -0.016 0.000 1.035 73 V CB -0.268 31.546 31.823 -0.015 0.000 0.658 73 V HN 0.134 nan 8.190 nan 0.000 0.452 74 V N -0.045 119.858 119.914 -0.018 0.000 2.295 74 V HA -0.288 3.831 4.120 -0.001 0.000 0.246 74 V C 2.406 178.486 176.094 -0.024 0.000 1.049 74 V CA 2.214 64.500 62.300 -0.023 0.000 1.024 74 V CB -0.666 31.148 31.823 -0.015 0.000 0.648 74 V HN 0.629 nan 8.190 nan 0.000 0.447 75 E N -0.130 120.060 120.200 -0.017 0.000 2.058 75 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 75 E C 2.274 178.862 176.600 -0.019 0.000 0.997 75 E CA 1.906 58.297 56.400 -0.016 0.000 0.801 75 E CB -0.373 29.320 29.700 -0.011 0.000 0.746 75 E HN 0.590 nan 8.360 nan 0.000 0.450 76 T N 1.362 115.904 114.554 -0.020 0.000 2.746 76 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 76 T C 1.988 176.670 174.700 -0.031 0.000 1.039 76 T CA 1.001 63.088 62.100 -0.022 0.000 1.142 76 T CB -0.202 68.654 68.868 -0.020 0.000 0.866 76 T HN 0.111 nan 8.240 nan 0.000 0.444 77 I N 0.626 121.174 120.570 -0.038 0.000 2.252 77 I HA -0.143 4.027 4.170 -0.001 0.000 0.245 77 I C 2.496 178.581 176.117 -0.054 0.000 1.102 77 I CA 0.845 62.114 61.300 -0.052 0.000 1.385 77 I CB -0.461 37.502 38.000 -0.063 0.000 1.064 77 I HN 0.085 nan 8.210 nan 0.000 0.414 78 V N 1.026 120.913 119.914 -0.045 0.000 2.261 78 V HA -0.309 3.811 4.120 -0.001 0.000 0.246 78 V C 2.452 178.527 176.094 -0.032 0.000 1.047 78 V CA 1.928 64.204 62.300 -0.040 0.000 1.015 78 V CB -0.655 31.150 31.823 -0.030 0.000 0.642 78 V HN 0.378 nan 8.190 nan 0.000 0.446 79 K N -0.327 120.059 120.400 -0.025 0.000 2.063 79 K HA -0.176 4.143 4.320 -0.001 0.000 0.208 79 K C 2.126 178.714 176.600 -0.020 0.000 1.048 79 K CA 2.026 58.303 56.287 -0.018 0.000 0.928 79 K CB -0.410 32.082 32.500 -0.013 0.000 0.713 79 K HN 0.517 nan 8.250 nan 0.000 0.442 80 T N 0.188 114.724 114.554 -0.029 0.000 2.896 80 T HA 0.002 4.351 4.350 -0.001 0.000 0.263 80 T C 1.831 176.500 174.700 -0.052 0.000 1.050 80 T CA 1.121 63.200 62.100 -0.034 0.000 1.140 80 T CB 0.064 68.909 68.868 -0.038 0.000 0.877 80 T HN 0.264 nan 8.240 nan 0.000 0.457 81 A N 0.611 123.388 122.820 -0.071 0.000 2.220 81 A HA 0.245 4.564 4.320 -0.001 0.000 0.211 81 A C 1.186 178.720 177.584 -0.084 0.000 1.176 81 A CA -0.196 51.775 52.037 -0.109 0.000 0.834 81 A CB -0.205 18.716 19.000 -0.130 0.000 0.868 81 A HN 0.473 nan 8.150 nan 0.000 0.488 82 Q N 0.934 120.707 119.800 -0.046 0.000 2.297 82 Q HA 0.205 4.544 4.340 -0.001 0.000 0.267 82 Q C 0.825 176.828 176.000 0.005 0.000 1.006 82 Q CA 0.842 56.631 55.803 -0.022 0.000 0.896 82 Q CB 0.555 29.284 28.738 -0.014 0.000 1.186 82 Q HN 0.418 nan 8.270 nan 0.000 0.392 83 T N -0.060 114.509 114.554 0.025 0.000 2.959 83 T HA 0.336 4.685 4.350 -0.001 0.000 0.254 83 T C 1.135 175.864 174.700 0.047 0.000 1.003 83 T CA 0.440 62.577 62.100 0.061 0.000 0.950 83 T CB 0.548 69.490 68.868 0.125 0.000 1.090 83 T HN 0.891 nan 8.240 nan 0.000 0.503 84 G N 1.736 110.556 108.800 0.033 0.000 2.213 84 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.236 84 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.236 84 G C 0.268 175.187 174.900 0.031 0.000 0.991 84 G CA -0.270 44.847 45.100 0.027 0.000 0.629 84 G HN 0.590 nan 8.290 nan 0.000 0.517 85 R N 0.208 120.733 120.500 0.043 0.000 2.553 85 R HA 0.615 4.954 4.340 -0.001 0.000 0.263 85 R C 0.807 177.133 176.300 0.044 0.000 1.066 85 R CA -0.533 55.594 56.100 0.045 0.000 1.135 85 R CB 0.625 30.960 30.300 0.058 0.000 1.148 85 R HN 0.186 nan 8.270 nan 0.000 0.558 86 V N 0.696 120.636 119.914 0.044 0.000 2.872 86 V HA 0.184 4.303 4.120 -0.001 0.000 0.307 86 V C 1.494 177.622 176.094 0.056 0.000 1.072 86 V CA 1.238 63.565 62.300 0.045 0.000 1.148 86 V CB 0.752 32.601 31.823 0.043 0.000 0.954 86 V HN 1.047 nan 8.190 nan 0.000 0.490 87 G N 3.012 111.845 108.800 0.055 0.000 2.141 87 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.242 87 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.242 87 G C 0.395 175.313 174.900 0.030 0.000 0.982 87 G CA 0.291 45.426 45.100 0.058 0.000 0.662 87 G HN 0.743 nan 8.290 nan 0.000 0.527 88 D N 0.548 120.956 120.400 0.014 0.000 2.263 88 D HA 0.353 4.992 4.640 -0.001 0.000 0.208 88 D C 1.835 178.103 176.300 -0.053 0.000 0.971 88 D CA 2.572 56.559 54.000 -0.022 0.000 0.867 88 D CB -0.103 40.685 40.800 -0.019 0.000 0.929 88 D HN 1.744 nan 8.370 nan 0.000 0.492 89 G N -0.735 108.040 108.800 -0.042 0.000 2.483 89 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.521 89 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.521 89 G C -0.953 173.879 174.900 -0.114 0.000 1.278 89 G CA -0.719 44.332 45.100 -0.081 0.000 0.965 89 G HN 0.091 nan 8.290 nan 0.000 0.504 90 K N -1.003 119.266 120.400 -0.217 0.000 2.509 90 K HA 0.726 5.045 4.320 -0.001 0.000 0.266 90 K C -0.939 175.350 176.600 -0.519 0.000 0.987 90 K CA -0.897 55.201 56.287 -0.315 0.000 0.868 90 K CB 2.616 34.918 32.500 -0.331 0.000 1.421 90 K HN 0.499 nan 8.250 nan 0.000 0.444 91 I N 1.832 122.125 120.570 -0.462 0.000 2.498 91 I HA 0.381 4.550 4.170 -0.001 0.000 0.290 91 I C -1.204 174.724 176.117 -0.315 0.000 1.032 91 I CA -0.817 60.240 61.300 -0.406 0.000 1.073 91 I CB 1.025 38.922 38.000 -0.173 0.000 1.251 91 I HN 0.317 nan 8.210 nan 0.000 0.426 92 F N 6.091 126.030 119.950 -0.017 0.000 2.495 92 F HA 0.537 5.064 4.527 -0.001 0.000 0.327 92 F C -0.083 175.709 175.800 -0.014 0.000 1.103 92 F CA -1.128 56.863 58.000 -0.015 0.000 0.949 92 F CB 1.386 40.376 39.000 -0.017 0.000 1.142 92 F HN 0.068 nan 8.300 nan 0.000 0.457 93 I N 4.988 125.667 120.570 0.181 0.000 2.339 93 I HA 0.423 4.593 4.170 -0.001 0.000 0.290 93 I C -0.268 175.895 176.117 0.076 0.000 0.994 93 I CA -0.642 60.714 61.300 0.092 0.000 1.191 93 I CB 1.087 39.122 38.000 0.059 0.000 1.343 93 I HN 0.481 nan 8.210 nan 0.000 0.458 94 I N 8.027 128.632 120.570 0.058 0.000 2.509 94 I HA 0.388 4.557 4.170 -0.001 0.000 0.293 94 I C -2.261 173.868 176.117 0.020 0.000 1.020 94 I CA -1.927 59.394 61.300 0.034 0.000 1.088 94 I CB 2.894 40.917 38.000 0.037 0.000 1.267 94 I HN 0.310 nan 8.210 nan 0.000 0.430 95 P HA 0.146 nan 4.420 nan 0.000 0.275 95 P C -0.933 176.370 177.300 0.005 0.000 1.227 95 P CA -0.149 62.955 63.100 0.007 0.000 0.781 95 P CB 1.468 33.169 31.700 0.003 0.000 0.906 96 V N 3.934 123.851 119.914 0.005 0.000 2.444 96 V HA 0.149 4.268 4.120 -0.001 0.000 0.294 96 V C 1.263 177.358 176.094 0.001 0.000 1.022 96 V CA -0.131 62.171 62.300 0.003 0.000 0.850 96 V CB 1.369 33.194 31.823 0.004 0.000 0.992 96 V HN 0.537 nan 8.190 nan 0.000 0.426 97 E N 2.148 122.348 120.200 0.000 0.000 2.385 97 E HA 0.084 4.433 4.350 -0.001 0.000 0.194 97 E C -0.167 176.432 176.600 -0.001 0.000 1.013 97 E CA 0.453 56.853 56.400 -0.001 0.000 0.866 97 E CB 0.442 30.141 29.700 -0.001 0.000 0.832 97 E HN 0.708 nan 8.360 nan 0.000 0.500 98 D N -1.312 119.088 120.400 -0.000 0.000 2.720 98 D HA 0.169 4.808 4.640 -0.001 0.000 0.239 98 D C -1.777 174.522 176.300 -0.001 0.000 1.218 98 D CA -0.418 53.581 54.000 -0.001 0.000 0.748 98 D CB 1.986 42.785 40.800 -0.001 0.000 1.387 98 D HN -0.240 nan 8.370 nan 0.000 0.438 99 V N 2.175 122.089 119.914 -0.001 0.000 2.656 99 V HA 0.669 4.788 4.120 -0.001 0.000 0.307 99 V C -0.412 175.682 176.094 -0.001 0.000 1.051 99 V CA -0.637 61.662 62.300 -0.001 0.000 0.893 99 V CB 1.717 33.539 31.823 -0.001 0.000 0.999 99 V HN 0.430 nan 8.190 nan 0.000 0.426 100 I N 3.582 124.151 120.570 -0.002 0.000 2.498 100 I HA 0.510 4.679 4.170 -0.001 0.000 0.290 100 I C 0.029 176.145 176.117 -0.002 0.000 1.032 100 I CA -0.405 60.894 61.300 -0.002 0.000 1.073 100 I CB 1.861 39.860 38.000 -0.002 0.000 1.251 100 I HN 0.487 nan 8.210 nan 0.000 0.426 101 R N 5.621 126.120 120.500 -0.002 0.000 2.216 101 R HA 0.435 4.774 4.340 -0.001 0.000 0.332 101 R C 0.779 177.077 176.300 -0.002 0.000 1.056 101 R CA -0.201 55.898 56.100 -0.002 0.000 0.901 101 R CB 0.552 30.851 30.300 -0.002 0.000 1.039 101 R HN 0.728 nan 8.270 nan 0.000 0.456 102 I N 3.527 124.096 120.570 -0.002 0.000 2.226 102 I HA -0.306 3.863 4.170 -0.001 0.000 0.245 102 I C 2.527 178.643 176.117 -0.002 0.000 1.100 102 I CA 1.261 62.560 61.300 -0.002 0.000 1.374 102 I CB -0.236 37.763 38.000 -0.002 0.000 1.057 102 I HN 0.669 nan 8.210 nan 0.000 0.413 103 R N 0.678 121.177 120.500 -0.002 0.000 2.105 103 R HA -0.194 4.145 4.340 -0.001 0.000 0.239 103 R C 2.130 178.429 176.300 -0.002 0.000 1.135 103 R CA 2.253 58.352 56.100 -0.002 0.000 0.967 103 R CB -0.133 30.165 30.300 -0.002 0.000 0.861 103 R HN 0.522 nan 8.270 nan 0.000 0.442 104 T N -5.507 109.046 114.554 -0.002 0.000 2.969 104 T HA 0.282 4.631 4.350 -0.001 0.000 0.250 104 T C 1.285 175.984 174.700 -0.002 0.000 1.021 104 T CA 0.416 62.515 62.100 -0.002 0.000 1.003 104 T CB 1.024 69.891 68.868 -0.002 0.000 1.040 104 T HN 0.376 nan 8.240 nan 0.000 0.492 105 G N 1.683 110.482 108.800 -0.002 0.000 2.176 105 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.253 105 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.253 105 G C -0.183 174.716 174.900 -0.002 0.000 0.979 105 G CA 0.074 45.173 45.100 -0.002 0.000 0.641 105 G HN 0.685 nan 8.290 nan 0.000 0.530 106 E N 0.577 120.776 120.200 -0.002 0.000 2.415 106 E HA 0.464 4.814 4.350 -0.001 0.000 0.262 106 E C 0.871 177.470 176.600 -0.001 0.000 1.038 106 E CA 0.271 56.671 56.400 -0.001 0.000 0.921 106 E CB 0.500 30.199 29.700 -0.001 0.000 0.950 106 E HN 0.499 nan 8.360 nan 0.000 0.438 107 R N 0.745 121.244 120.500 -0.001 0.000 2.930 107 R HA 0.546 4.885 4.340 -0.001 0.000 0.257 107 R C 0.514 176.813 176.300 -0.001 0.000 1.107 107 R CA -0.396 55.703 56.100 -0.001 0.000 0.999 107 R CB 1.469 31.768 30.300 -0.001 0.000 1.209 107 R HN 0.745 nan 8.270 nan 0.000 0.486 108 G N 1.293 110.092 108.800 -0.001 0.000 2.614 108 G HA2 -0.413 3.547 3.960 -0.001 0.000 0.303 108 G HA3 -0.413 3.547 3.960 -0.001 0.000 0.303 108 G C 0.661 175.560 174.900 -0.001 0.000 1.270 108 G CA 0.862 45.962 45.100 -0.001 0.000 0.988 108 G HN 0.646 nan 8.290 nan 0.000 0.551 109 E N 0.074 120.273 120.200 -0.001 0.000 2.147 109 E HA -0.122 4.227 4.350 -0.001 0.000 0.199 109 E C 2.687 179.286 176.600 -0.001 0.000 1.005 109 E CA 1.969 58.369 56.400 -0.001 0.000 0.810 109 E CB -0.126 29.573 29.700 -0.001 0.000 0.736 109 E HN 0.472 nan 8.360 nan 0.000 0.460 110 Q N -0.938 118.861 119.800 -0.001 0.000 2.364 110 Q HA 0.067 4.407 4.340 -0.001 0.000 0.207 110 Q C 1.396 177.395 176.000 -0.002 0.000 0.970 110 Q CA 1.195 56.998 55.803 -0.001 0.000 0.888 110 Q CB 0.132 28.869 28.738 -0.001 0.000 0.951 110 Q HN 0.309 nan 8.270 nan 0.000 0.469 111 A N 0.456 123.275 122.820 -0.002 0.000 2.390 111 A HA 0.415 4.734 4.320 -0.001 0.000 0.232 111 A C 0.862 178.445 177.584 -0.002 0.000 1.233 111 A CA 0.092 52.128 52.037 -0.002 0.000 0.907 111 A CB -0.293 18.706 19.000 -0.002 0.000 0.967 111 A HN 0.471 nan 8.150 nan 0.000 0.512 112 I N 0.000 120.569 120.570 -0.002 0.000 2.984 112 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 112 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 112 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 112 I HN 0.000 nan 8.210 nan 0.000 0.494