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 3oar_1_S DATA FIRST_RESID 2 DATA SEQUENCE RSLKKGPFID LHLLKKVEKA VESGDKKPLR TWSRRSTIFP NMIGLTIAVH DATA SEQUENCE NGRQHVPVFV TDEMVGHKLG EFAPTRTYR 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 0.000 176.303 176.300 0.006 0.000 0.893 2 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 2 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 3 S N 2.226 117.929 115.700 0.006 0.000 2.380 3 S HA -0.008 4.462 4.470 -0.000 0.000 0.213 3 S C 1.327 175.933 174.600 0.010 0.000 1.037 3 S CA 0.743 58.947 58.200 0.007 0.000 1.034 3 S CB -0.375 62.830 63.200 0.008 0.000 1.022 3 S HN 0.127 nan 8.310 nan 0.000 0.418 4 L N 2.209 123.443 121.223 0.017 0.000 2.638 4 L HA 0.313 4.653 4.340 -0.000 0.000 0.158 4 L C 1.218 178.099 176.870 0.018 0.000 1.081 4 L CA 0.536 55.384 54.840 0.015 0.000 1.434 4 L CB -0.220 41.855 42.059 0.026 0.000 2.076 4 L HN 0.538 nan 8.230 nan 0.000 0.470 5 K N -0.720 119.692 120.400 0.021 0.000 2.989 5 K HA 0.426 4.746 4.320 -0.000 0.000 0.260 5 K C -0.727 175.887 176.600 0.023 0.000 0.982 5 K CA -0.609 55.689 56.287 0.018 0.000 1.553 5 K CB -0.554 31.953 32.500 0.012 0.000 3.152 5 K HN -0.126 nan 8.250 nan 0.000 0.970 6 K N 0.699 121.110 120.400 0.019 0.000 2.339 6 K HA 0.466 4.786 4.320 -0.000 0.000 0.286 6 K C -0.153 176.453 176.600 0.011 0.000 1.050 6 K CA 0.975 57.271 56.287 0.016 0.000 0.956 6 K CB 0.249 32.756 32.500 0.011 0.000 0.990 6 K HN 0.796 nan 8.250 nan 0.000 0.475 7 G N 4.489 113.291 108.800 0.002 0.000 2.883 7 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.219 7 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.219 7 G C -2.246 172.630 174.900 -0.041 0.000 0.908 7 G CA -1.213 43.870 45.100 -0.030 0.000 0.978 7 G HN 0.400 nan 8.290 nan 0.000 0.365 8 P HA 0.135 nan 4.420 nan 0.000 0.257 8 P C 0.731 177.983 177.300 -0.080 0.000 1.162 8 P CA 0.014 63.070 63.100 -0.073 0.000 0.762 8 P CB 0.157 31.728 31.700 -0.215 0.000 0.753 9 F N 5.174 125.064 119.950 -0.101 0.000 2.646 9 F HA 0.090 4.617 4.527 0.000 0.000 0.363 9 F C 0.055 175.783 175.800 -0.120 0.000 1.143 9 F CA 0.521 58.466 58.000 -0.091 0.000 1.356 9 F CB 0.186 39.152 39.000 -0.055 0.000 1.055 9 F HN 0.184 nan 8.300 nan 0.000 0.606 10 I N 2.458 122.247 120.570 -1.302 0.000 3.102 10 I HA 0.393 4.563 4.170 -0.000 0.000 0.310 10 I C -1.275 174.081 176.117 -1.269 0.000 1.246 10 I CA -0.907 59.748 61.300 -1.076 0.000 0.979 10 I CB 1.887 39.557 38.000 -0.550 0.000 1.267 10 I HN 0.398 nan 8.210 nan 0.000 0.451 11 D N 1.410 121.359 120.400 -0.752 0.000 2.326 11 D HA 0.384 5.024 4.640 -0.000 0.000 0.251 11 D C 0.628 176.691 176.300 -0.395 0.000 1.023 11 D CA -0.714 52.978 54.000 -0.514 0.000 0.966 11 D CB 1.521 42.021 40.800 -0.500 0.000 1.156 11 D HN 0.441 nan 8.370 nan 0.000 0.494 12 L N 1.592 122.664 121.223 -0.253 0.000 2.162 12 L HA -0.063 4.277 4.340 -0.000 0.000 0.205 12 L C 1.831 178.633 176.870 -0.113 0.000 1.086 12 L CA 1.524 56.280 54.840 -0.140 0.000 0.778 12 L CB -0.634 41.405 42.059 -0.033 0.000 0.928 12 L HN 0.619 nan 8.230 nan 0.000 0.446 13 H N 0.080 119.135 119.070 -0.025 0.000 2.524 13 H HA -0.077 4.479 4.556 -0.000 0.000 0.282 13 H C 1.984 177.306 175.328 -0.010 0.000 1.016 13 H CA 1.213 57.256 56.048 -0.008 0.000 1.270 13 H CB -0.415 29.354 29.762 0.011 0.000 1.394 13 H HN 0.445 nan 8.280 nan 0.000 0.568 14 L N -0.273 120.744 121.223 -0.342 0.000 2.240 14 L HA 0.091 4.431 4.340 -0.000 0.000 0.211 14 L C 2.462 179.267 176.870 -0.108 0.000 1.106 14 L CA 0.897 55.633 54.840 -0.174 0.000 0.793 14 L CB -0.974 40.937 42.059 -0.248 0.000 0.927 14 L HN 0.194 nan 8.230 nan 0.000 0.446 15 L N -0.019 121.127 121.223 -0.128 0.000 2.131 15 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 15 L C 1.704 178.549 176.870 -0.041 0.000 1.092 15 L CA 1.406 56.194 54.840 -0.087 0.000 0.759 15 L CB -0.264 41.738 42.059 -0.094 0.000 0.903 15 L HN 0.297 nan 8.230 nan 0.000 0.435 16 K N -0.368 120.022 120.400 -0.015 0.000 2.596 16 K HA 0.076 4.396 4.320 -0.000 0.000 0.211 16 K C 0.563 177.177 176.600 0.024 0.000 1.046 16 K CA -0.155 56.139 56.287 0.011 0.000 1.202 16 K CB 0.302 32.821 32.500 0.032 0.000 0.925 16 K HN 0.190 nan 8.250 nan 0.000 0.486 17 K N -0.723 119.684 120.400 0.012 0.000 2.556 17 K HA 0.065 4.385 4.320 -0.000 0.000 0.201 17 K C 1.534 178.137 176.600 0.004 0.000 1.423 17 K CA 0.207 56.507 56.287 0.022 0.000 1.010 17 K CB 0.039 32.564 32.500 0.042 0.000 1.409 17 K HN -0.017 nan 8.250 nan 0.000 0.538 18 V N 2.026 121.932 119.914 -0.013 0.000 2.992 18 V HA 0.011 4.131 4.120 -0.000 0.000 0.250 18 V C 0.845 176.929 176.094 -0.016 0.000 1.090 18 V CA 1.181 63.471 62.300 -0.018 0.000 1.101 18 V CB 0.167 31.973 31.823 -0.030 0.000 0.743 18 V HN 0.151 nan 8.190 nan 0.000 0.468 19 E N 0.201 120.390 120.200 -0.018 0.000 2.494 19 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 19 E C 1.573 178.169 176.600 -0.006 0.000 1.074 19 E CA 0.083 56.474 56.400 -0.015 0.000 0.867 19 E CB 0.188 29.876 29.700 -0.020 0.000 0.924 19 E HN 0.478 nan 8.360 nan 0.000 0.502 20 K N 0.494 120.893 120.400 -0.002 0.000 2.335 20 K HA 0.164 4.484 4.320 -0.000 0.000 0.195 20 K C 1.421 178.023 176.600 0.003 0.000 1.058 20 K CA 0.530 56.819 56.287 0.004 0.000 0.988 20 K CB 0.398 32.904 32.500 0.011 0.000 0.880 20 K HN 0.011 nan 8.250 nan 0.000 0.513 21 A N 1.191 124.011 122.820 0.000 0.000 2.238 21 A HA 0.078 4.398 4.320 -0.000 0.000 0.208 21 A C 1.857 179.440 177.584 -0.002 0.000 1.177 21 A CA 0.363 52.400 52.037 -0.000 0.000 0.804 21 A CB -0.168 18.829 19.000 -0.004 0.000 0.823 21 A HN 0.064 nan 8.150 nan 0.000 0.482 22 V N -0.083 119.830 119.914 -0.002 0.000 2.232 22 V HA -0.117 4.003 4.120 -0.000 0.000 0.239 22 V C 1.358 177.451 176.094 -0.000 0.000 1.040 22 V CA 1.756 64.054 62.300 -0.003 0.000 0.996 22 V CB -0.587 31.234 31.823 -0.004 0.000 0.638 22 V HN 0.533 nan 8.190 nan 0.000 0.453 23 E N -0.476 119.724 120.200 0.000 0.000 2.354 23 E HA 0.254 4.604 4.350 -0.000 0.000 0.252 23 E C 0.838 177.440 176.600 0.003 0.000 1.330 23 E CA 0.248 56.649 56.400 0.002 0.000 1.658 23 E CB 0.762 30.462 29.700 0.001 0.000 1.460 23 E HN 0.391 nan 8.360 nan 0.000 0.435 24 S N -0.987 114.716 115.700 0.004 0.000 3.608 24 S HA 0.616 5.086 4.470 -0.000 0.000 0.234 24 S C 0.688 175.292 174.600 0.006 0.000 1.077 24 S CA 0.492 58.695 58.200 0.006 0.000 0.827 24 S CB 0.351 63.556 63.200 0.007 0.000 0.964 24 S HN 0.438 nan 8.310 nan 0.000 0.547 25 G N 1.331 110.135 108.800 0.006 0.000 2.316 25 G HA2 0.051 4.011 3.960 -0.000 0.000 0.349 25 G HA3 0.051 4.011 3.960 -0.000 0.000 0.349 25 G C -1.557 173.348 174.900 0.008 0.000 1.274 25 G CA -0.207 44.897 45.100 0.007 0.000 1.018 25 G HN 0.418 nan 8.290 nan 0.000 0.486 26 D N 0.510 120.916 120.400 0.010 0.000 2.419 26 D HA 0.430 5.070 4.640 -0.000 0.000 0.236 26 D C 0.538 176.846 176.300 0.013 0.000 1.165 26 D CA 0.712 54.720 54.000 0.013 0.000 0.882 26 D CB 0.618 41.428 40.800 0.015 0.000 1.201 26 D HN 0.482 nan 8.370 nan 0.000 0.443 27 K N 1.047 121.456 120.400 0.015 0.000 1.893 27 K HA 0.454 4.774 4.320 -0.000 0.000 0.252 27 K C -0.664 175.947 176.600 0.018 0.000 0.877 27 K CA -0.802 55.494 56.287 0.016 0.000 0.735 27 K CB 0.967 33.476 32.500 0.016 0.000 1.814 27 K HN 0.153 nan 8.250 nan 0.000 0.602 28 K N 0.954 121.365 120.400 0.019 0.000 2.480 28 K HA 0.415 4.735 4.320 -0.000 0.000 0.258 28 K C -2.839 173.773 176.600 0.020 0.000 0.990 28 K CA -2.349 53.950 56.287 0.020 0.000 0.857 28 K CB 1.189 33.700 32.500 0.019 0.000 1.384 28 K HN 0.243 nan 8.250 nan 0.000 0.446 29 P HA -0.081 nan 4.420 nan 0.000 0.252 29 P C -0.661 176.648 177.300 0.016 0.000 1.147 29 P CA 0.173 63.283 63.100 0.018 0.000 0.779 29 P CB 0.005 31.716 31.700 0.018 0.000 0.733 30 L N 5.008 126.240 121.223 0.015 0.000 2.334 30 L HA 0.163 4.503 4.340 -0.000 0.000 0.286 30 L C 1.263 178.142 176.870 0.014 0.000 1.108 30 L CA 0.096 54.950 54.840 0.023 0.000 0.875 30 L CB -0.309 41.767 42.059 0.028 0.000 1.246 30 L HN 0.311 nan 8.230 nan 0.000 0.439 31 R N 0.618 121.120 120.500 0.003 0.000 2.502 31 R HA 0.280 4.620 4.340 -0.000 0.000 0.292 31 R C 0.000 176.247 176.300 -0.089 0.000 0.998 31 R CA 0.024 56.108 56.100 -0.028 0.000 1.056 31 R CB 0.013 30.179 30.300 -0.224 0.000 0.939 31 R HN 0.442 nan 8.270 nan 0.000 0.411 32 T N 3.537 117.995 114.554 -0.161 0.000 3.011 32 T HA 0.230 4.580 4.350 -0.000 0.000 0.303 32 T C 0.050 174.608 174.700 -0.237 0.000 0.997 32 T CA -0.804 61.250 62.100 -0.076 0.000 1.007 32 T CB 0.550 69.431 68.868 0.022 0.000 1.017 32 T HN 0.770 nan 8.240 nan 0.000 0.443 33 W N 2.703 124.085 121.300 0.137 0.000 3.180 33 W HA 0.121 4.781 4.660 0.000 0.000 0.254 33 W C 0.894 177.419 176.519 0.009 0.000 1.318 33 W CA -0.498 56.872 57.345 0.042 0.000 1.608 33 W CB 0.134 29.622 29.460 0.047 0.000 1.124 33 W HN 0.549 nan 8.180 nan 0.000 0.694 34 S N 1.183 117.049 115.700 0.277 0.000 3.324 34 S HA 0.050 4.520 4.470 -0.000 0.000 0.229 34 S C 0.716 175.396 174.600 0.133 0.000 1.417 34 S CA -0.356 57.970 58.200 0.210 0.000 1.211 34 S CB -0.736 62.623 63.200 0.265 0.000 1.157 34 S HN 0.245 nan 8.310 nan 0.000 0.491 35 R N 1.534 122.090 120.500 0.094 0.000 3.688 35 R HA 0.317 4.657 4.340 -0.000 0.000 0.194 35 R C 0.681 177.037 176.300 0.094 0.000 1.677 35 R CA -0.097 56.044 56.100 0.067 0.000 1.351 35 R CB -0.421 29.904 30.300 0.042 0.000 1.338 35 R HN 0.246 nan 8.270 nan 0.000 0.731 36 R N 0.278 120.840 120.500 0.105 0.000 2.471 36 R HA 0.084 4.424 4.340 -0.000 0.000 0.326 36 R C -0.715 175.659 176.300 0.122 0.000 0.875 36 R CA -0.040 56.129 56.100 0.114 0.000 1.102 36 R CB 0.959 31.334 30.300 0.125 0.000 1.749 36 R HN 0.374 nan 8.270 nan 0.000 0.487 37 S N 0.212 115.971 115.700 0.098 0.000 2.489 37 S HA 0.263 4.733 4.470 -0.000 0.000 0.291 37 S C 0.093 174.735 174.600 0.069 0.000 1.151 37 S CA -0.209 58.032 58.200 0.068 0.000 1.082 37 S CB 1.589 64.797 63.200 0.013 0.000 1.019 37 S HN 0.250 nan 8.310 nan 0.000 0.492 38 T N 2.790 117.391 114.554 0.079 0.000 2.663 38 T HA 0.204 4.554 4.350 -0.000 0.000 0.325 38 T C 0.611 175.396 174.700 0.142 0.000 1.059 38 T CA -0.038 62.151 62.100 0.148 0.000 1.039 38 T CB -0.210 68.803 68.868 0.242 0.000 0.996 38 T HN 0.662 nan 8.240 nan 0.000 0.539 39 I N 0.503 121.181 120.570 0.181 0.000 2.997 39 I HA 0.422 4.592 4.170 -0.000 0.000 0.329 39 I C -0.560 175.621 176.117 0.107 0.000 1.367 39 I CA -1.002 60.348 61.300 0.083 0.000 0.902 39 I CB -0.305 37.670 38.000 -0.041 0.000 2.104 39 I HN 0.281 nan 8.210 nan 0.000 0.581 40 F N 3.379 123.304 119.950 -0.043 0.000 2.456 40 F HA 0.294 4.821 4.527 -0.000 0.000 0.306 40 F C -0.617 175.150 175.800 -0.054 0.000 1.278 40 F CA -1.186 56.791 58.000 -0.038 0.000 1.264 40 F CB -0.129 38.848 39.000 -0.038 0.000 1.253 40 F HN 0.115 nan 8.300 nan 0.000 0.554 41 P HA -0.250 nan 4.420 nan 0.000 0.216 41 P C 0.881 178.190 177.300 0.014 0.000 1.167 41 P CA 2.141 65.252 63.100 0.019 0.000 0.914 41 P CB -0.058 31.664 31.700 0.037 0.000 0.793 42 N N -0.088 118.637 118.700 0.041 0.000 2.184 42 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 42 N C 0.948 176.450 175.510 -0.013 0.000 1.011 42 N CA 1.200 54.255 53.050 0.009 0.000 0.867 42 N CB -1.012 37.479 38.487 0.007 0.000 0.993 42 N HN 0.357 nan 8.380 nan 0.000 0.433 43 M N 0.660 120.256 119.600 -0.007 0.000 3.266 43 M HA 0.368 4.848 4.480 -0.000 0.000 0.260 43 M C -0.557 175.683 176.300 -0.100 0.000 1.319 43 M CA 0.113 55.388 55.300 -0.042 0.000 1.412 43 M CB 0.929 33.520 32.600 -0.016 0.000 1.113 43 M HN 0.003 nan 8.290 nan 0.000 0.588 44 I N -0.133 120.360 120.570 -0.127 0.000 2.722 44 I HA 0.681 4.851 4.170 -0.000 0.000 0.295 44 I C 0.777 176.746 176.117 -0.247 0.000 1.161 44 I CA 0.170 61.343 61.300 -0.212 0.000 1.032 44 I CB 2.155 40.058 38.000 -0.162 0.000 1.244 44 I HN 0.730 nan 8.210 nan 0.000 0.421 45 G N 5.956 114.477 108.800 -0.465 0.000 2.435 45 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.245 45 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.245 45 G C 0.420 175.201 174.900 -0.198 0.000 1.073 45 G CA 0.732 45.574 45.100 -0.431 0.000 0.638 45 G HN 0.843 nan 8.290 nan 0.000 0.521 46 L N -0.862 120.275 121.223 -0.145 0.000 2.360 46 L HA 0.691 5.031 4.340 -0.000 0.000 0.161 46 L C 0.821 177.669 176.870 -0.037 0.000 0.874 46 L CA 0.543 55.350 54.840 -0.054 0.000 1.257 46 L CB -0.604 41.426 42.059 -0.048 0.000 1.645 46 L HN 0.564 nan 8.230 nan 0.000 0.442 47 T N -1.425 113.118 114.554 -0.019 0.000 2.949 47 T HA 0.674 5.024 4.350 -0.000 0.000 0.300 47 T C -0.544 174.148 174.700 -0.013 0.000 0.988 47 T CA -0.311 61.789 62.100 -0.001 0.000 0.993 47 T CB 0.692 69.576 68.868 0.026 0.000 0.984 47 T HN 0.474 nan 8.240 nan 0.000 0.442 48 I N 2.735 123.289 120.570 -0.026 0.000 2.595 48 I HA 0.441 4.611 4.170 -0.000 0.000 0.275 48 I C 0.732 176.827 176.117 -0.036 0.000 1.092 48 I CA -1.175 60.106 61.300 -0.031 0.000 1.145 48 I CB 1.048 39.021 38.000 -0.046 0.000 1.276 48 I HN 0.883 nan 8.210 nan 0.000 0.497 49 A N 6.370 129.176 122.820 -0.024 0.000 2.535 49 A HA 0.357 4.677 4.320 -0.000 0.000 0.290 49 A C 0.376 177.857 177.584 -0.172 0.000 1.270 49 A CA -0.131 51.892 52.037 -0.023 0.000 0.937 49 A CB -0.507 18.518 19.000 0.042 0.000 1.096 49 A HN 0.566 nan 8.150 nan 0.000 0.534 50 V N 1.462 121.251 119.914 -0.208 0.000 2.617 50 V HA 0.462 4.582 4.120 -0.000 0.000 0.298 50 V C 0.493 176.301 176.094 -0.477 0.000 1.048 50 V CA -0.973 61.115 62.300 -0.355 0.000 0.964 50 V CB 0.713 32.460 31.823 -0.127 0.000 1.004 50 V HN 0.821 nan 8.190 nan 0.000 0.466 51 H N 3.881 122.493 119.070 -0.763 0.000 2.983 51 H HA 0.166 4.722 4.556 -0.000 0.000 0.361 51 H C 0.847 176.111 175.328 -0.106 0.000 1.145 51 H CA 1.312 57.126 56.048 -0.391 0.000 1.404 51 H CB 0.459 30.129 29.762 -0.152 0.000 1.356 51 H HN 0.988 nan 8.280 nan 0.000 0.612 52 N N 2.172 120.507 118.700 -0.608 0.000 2.577 52 N HA 0.164 4.904 4.740 -0.000 0.000 0.285 52 N C 0.559 175.842 175.510 -0.379 0.000 1.658 52 N CA 0.085 52.932 53.050 -0.339 0.000 0.865 52 N CB 0.610 39.003 38.487 -0.157 0.000 1.419 52 N HN 0.871 nan 8.380 nan 0.000 0.495 53 G N 1.749 110.198 108.800 -0.586 0.000 2.245 53 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.264 53 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.264 53 G C 0.697 175.504 174.900 -0.156 0.000 0.985 53 G CA 1.192 46.174 45.100 -0.197 0.000 0.625 53 G HN 0.677 nan 8.290 nan 0.000 0.536 54 R N -2.224 118.073 120.500 -0.337 0.000 3.724 54 R HA 0.330 4.670 4.340 -0.000 0.000 0.097 54 R C 0.528 176.844 176.300 0.027 0.000 0.873 54 R CA -0.152 55.928 56.100 -0.033 0.000 0.669 54 R CB -0.502 29.799 30.300 0.001 0.000 0.724 54 R HN 0.250 nan 8.270 nan 0.000 0.357 55 Q N 1.295 121.104 119.800 0.016 0.000 2.700 55 Q HA 0.218 4.558 4.340 -0.000 0.000 0.191 55 Q C -0.643 175.481 176.000 0.206 0.000 1.134 55 Q CA 0.321 56.168 55.803 0.074 0.000 1.193 55 Q CB 0.180 28.934 28.738 0.027 0.000 1.250 55 Q HN 0.323 nan 8.270 nan 0.000 0.670 56 H N -0.854 118.161 119.070 -0.091 0.000 2.469 56 H HA 0.433 4.989 4.556 -0.000 0.000 0.342 56 H C -0.925 174.359 175.328 -0.074 0.000 1.115 56 H CA -0.725 55.251 56.048 -0.119 0.000 1.204 56 H CB 1.221 30.857 29.762 -0.210 0.000 1.492 56 H HN 0.200 nan 8.280 nan 0.000 0.499 57 V N 1.730 121.655 119.914 0.018 0.000 2.407 57 V HA 0.436 4.556 4.120 -0.000 0.000 0.291 57 V C -2.536 173.574 176.094 0.026 0.000 1.018 57 V CA -2.317 59.998 62.300 0.024 0.000 0.842 57 V CB 2.037 33.874 31.823 0.023 0.000 0.996 57 V HN 0.612 nan 8.190 nan 0.000 0.426 58 P HA 0.112 nan 4.420 nan 0.000 0.231 58 P C 0.355 177.700 177.300 0.075 0.000 1.756 58 P CA 0.070 63.194 63.100 0.040 0.000 0.990 58 P CB 0.160 31.886 31.700 0.044 0.000 1.973 59 V N -0.401 119.568 119.914 0.091 0.000 2.557 59 V HA 0.058 4.178 4.120 -0.000 0.000 0.301 59 V C 0.506 176.646 176.094 0.077 0.000 1.026 59 V CA -0.704 61.700 62.300 0.174 0.000 1.137 59 V CB -0.862 31.149 31.823 0.315 0.000 0.917 59 V HN 0.120 nan 8.190 nan 0.000 0.484 60 F N 5.527 125.475 119.950 -0.004 0.000 2.545 60 F HA 0.537 5.064 4.527 -0.000 0.000 0.348 60 F C 0.223 175.875 175.800 -0.246 0.000 1.163 60 F CA 0.071 58.024 58.000 -0.078 0.000 1.331 60 F CB 0.838 39.827 39.000 -0.018 0.000 1.138 60 F HN 0.492 nan 8.300 nan 0.000 0.602 61 V N 3.987 123.075 119.914 -1.378 0.000 2.656 61 V HA 0.536 4.656 4.120 -0.000 0.000 0.307 61 V C -0.300 175.117 176.094 -1.129 0.000 1.051 61 V CA -0.630 61.058 62.300 -1.021 0.000 0.893 61 V CB 1.802 33.253 31.823 -0.620 0.000 0.999 61 V HN 0.953 nan 8.190 nan 0.000 0.426 62 T N 1.015 115.249 114.554 -0.534 0.000 2.888 62 T HA 0.300 4.650 4.350 -0.000 0.000 0.288 62 T C 0.490 175.084 174.700 -0.177 0.000 1.063 62 T CA -0.346 61.614 62.100 -0.233 0.000 1.010 62 T CB 1.966 70.844 68.868 0.017 0.000 1.214 62 T HN 0.718 nan 8.240 nan 0.000 0.533 63 D N -0.106 120.236 120.400 -0.097 0.000 2.323 63 D HA -0.021 4.619 4.640 -0.000 0.000 0.209 63 D C 1.529 177.777 176.300 -0.086 0.000 0.973 63 D CA 0.757 54.702 54.000 -0.092 0.000 0.874 63 D CB 0.155 40.920 40.800 -0.058 0.000 0.930 63 D HN 0.599 nan 8.370 nan 0.000 0.521 64 E N -0.306 119.856 120.200 -0.064 0.000 2.265 64 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 64 E C 0.652 177.202 176.600 -0.084 0.000 0.996 64 E CA 0.557 56.926 56.400 -0.051 0.000 0.832 64 E CB -0.163 29.527 29.700 -0.017 0.000 0.756 64 E HN 0.490 nan 8.360 nan 0.000 0.491 65 M N -0.647 118.873 119.600 -0.134 0.000 2.181 65 M HA 0.425 4.905 4.480 -0.000 0.000 0.323 65 M C -0.156 176.091 176.300 -0.088 0.000 1.004 65 M CA -0.455 54.732 55.300 -0.188 0.000 0.941 65 M CB 2.113 34.517 32.600 -0.327 0.000 1.579 65 M HN -0.291 nan 8.290 nan 0.000 0.427 66 V N 2.589 122.534 119.914 0.051 0.000 3.654 66 V HA 0.304 4.424 4.120 -0.000 0.000 0.204 66 V C 1.594 177.625 176.094 -0.106 0.000 1.135 66 V CA 0.960 63.123 62.300 -0.228 0.000 1.368 66 V CB -0.318 31.207 31.823 -0.498 0.000 1.519 66 V HN 1.044 nan 8.190 nan 0.000 0.496 67 G N 0.381 109.115 108.800 -0.110 0.000 3.375 67 G HA2 0.057 4.017 3.960 -0.000 0.000 0.247 67 G HA3 0.057 4.017 3.960 -0.000 0.000 0.247 67 G C -0.189 174.671 174.900 -0.067 0.000 1.343 67 G CA -0.023 45.129 45.100 0.088 0.000 1.368 67 G HN 0.639 nan 8.290 nan 0.000 0.549 68 H N 1.075 120.189 119.070 0.073 0.000 2.597 68 H HA 0.325 4.881 4.556 -0.000 0.000 0.303 68 H C 0.421 175.798 175.328 0.082 0.000 1.057 68 H CA -0.807 55.289 56.048 0.081 0.000 1.261 68 H CB 1.064 30.875 29.762 0.082 0.000 1.397 68 H HN -0.077 nan 8.280 nan 0.000 0.461 69 K N 2.179 122.680 120.400 0.168 0.000 2.229 69 K HA -0.017 4.303 4.320 -0.000 0.000 0.250 69 K C 1.273 177.946 176.600 0.122 0.000 1.016 69 K CA -0.139 56.226 56.287 0.131 0.000 0.866 69 K CB 0.701 33.269 32.500 0.114 0.000 1.028 69 K HN 0.604 nan 8.250 nan 0.000 0.514 70 L N 0.547 121.822 121.223 0.087 0.000 2.217 70 L HA -0.078 4.262 4.340 -0.000 0.000 0.211 70 L C 2.068 178.991 176.870 0.088 0.000 1.107 70 L CA 1.431 56.310 54.840 0.064 0.000 0.783 70 L CB -0.460 41.619 42.059 0.033 0.000 0.919 70 L HN 0.837 nan 8.230 nan 0.000 0.442 71 G N -1.184 107.675 108.800 0.097 0.000 2.650 71 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.214 71 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.214 71 G C 1.405 176.375 174.900 0.118 0.000 1.136 71 G CA -0.069 45.089 45.100 0.098 0.000 0.789 71 G HN 0.169 nan 8.290 nan 0.000 0.536 72 E N 0.600 120.894 120.200 0.157 0.000 1.998 72 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 72 E C 2.000 178.729 176.600 0.215 0.000 1.003 72 E CA 0.768 57.287 56.400 0.198 0.000 0.829 72 E CB -0.379 29.490 29.700 0.283 0.000 0.777 72 E HN 0.313 nan 8.360 nan 0.000 0.460 73 F N 1.203 121.174 119.950 0.036 0.000 2.202 73 F HA -0.046 4.481 4.527 -0.000 0.000 0.301 73 F C 1.148 176.954 175.800 0.010 0.000 1.082 73 F CA 0.775 58.785 58.000 0.016 0.000 1.313 73 F CB -0.640 38.364 39.000 0.006 0.000 1.024 73 F HN -0.064 nan 8.300 nan 0.000 0.495 74 A N 1.222 124.142 122.820 0.166 0.000 2.545 74 A HA 0.156 4.476 4.320 -0.000 0.000 0.253 74 A C -2.183 175.416 177.584 0.025 0.000 1.074 74 A CA -0.992 51.087 52.037 0.070 0.000 0.760 74 A CB -0.790 18.236 19.000 0.044 0.000 1.005 74 A HN -0.020 nan 8.150 nan 0.000 0.506 75 P HA 0.052 nan 4.420 nan 0.000 0.263 75 P C 1.171 178.462 177.300 -0.015 0.000 1.345 75 P CA 0.503 63.596 63.100 -0.012 0.000 1.119 75 P CB 0.199 31.888 31.700 -0.017 0.000 1.363 76 T N 1.238 115.794 114.554 0.003 0.000 2.857 76 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 76 T C 0.660 175.367 174.700 0.012 0.000 1.048 76 T CA 0.466 62.572 62.100 0.010 0.000 1.139 76 T CB -0.206 68.683 68.868 0.035 0.000 0.874 76 T HN 0.412 nan 8.240 nan 0.000 0.455 77 R N 1.124 121.637 120.500 0.022 0.000 2.533 77 R HA 0.586 4.926 4.340 -0.000 0.000 0.288 77 R C -0.924 175.426 176.300 0.083 0.000 1.039 77 R CA -0.819 55.303 56.100 0.037 0.000 0.909 77 R CB 1.467 31.779 30.300 0.020 0.000 1.195 77 R HN 0.220 nan 8.270 nan 0.000 0.438 78 T N -0.374 114.244 114.554 0.108 0.000 2.919 78 T HA 0.708 5.058 4.350 -0.000 0.000 0.282 78 T C -0.076 174.805 174.700 0.302 0.000 1.020 78 T CA -0.410 61.801 62.100 0.184 0.000 0.994 78 T CB 1.189 70.099 68.868 0.070 0.000 1.180 78 T HN 0.837 nan 8.240 nan 0.000 0.566 79 Y N -1.739 118.555 120.300 -0.010 0.000 2.660 79 Y HA 0.722 5.272 4.550 -0.000 0.000 0.244 79 Y C -0.532 175.364 175.900 -0.007 0.000 1.945 79 Y CA -1.546 56.550 58.100 -0.006 0.000 1.013 79 Y CB 0.053 38.510 38.460 -0.005 0.000 3.225 79 Y HN 0.888 nan 8.280 nan 0.000 0.316 80 R N 0.000 120.328 120.500 -0.287 0.000 2.786 80 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 80 R CA 0.000 55.955 56.100 -0.242 0.000 0.921 80 R CB 0.000 30.088 30.300 -0.354 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535