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 3m0w_1_I DATA FIRST_RESID 2 DATA SEQUENCE ACPLEKALDV MVSTFHKYSG KEGDKFKLNK SELKELLTRE LPSFLGKRTD DATA SEQUENCE EAAFQKLMSN LDSNRDNEVD FQEYCVFLSC IAMMCNEFFE GFP 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 0.000 177.588 177.584 0.007 0.000 1.274 2 A CA 0.000 52.041 52.037 0.008 0.000 0.836 2 A CB 0.000 19.004 19.000 0.007 0.000 0.831 3 C N 1.942 121.247 119.300 0.009 0.000 2.362 3 C HA 0.526 4.987 4.460 0.002 0.000 0.309 3 C C -1.406 173.590 174.990 0.010 0.000 1.110 3 C CA -0.722 58.301 59.018 0.008 0.000 1.485 3 C CB 0.581 28.325 27.740 0.007 0.000 1.949 3 C HN 0.459 nan 8.230 nan 0.000 0.419 4 P HA -0.160 nan 4.420 nan 0.000 0.216 4 P C 1.686 178.992 177.300 0.009 0.000 1.153 4 P CA 0.928 64.034 63.100 0.009 0.000 0.858 4 P CB 0.209 31.912 31.700 0.006 0.000 0.789 5 L N -0.077 121.148 121.223 0.004 0.000 2.072 5 L HA -0.098 4.243 4.340 0.002 0.000 0.205 5 L C 2.123 179.000 176.870 0.011 0.000 1.079 5 L CA 1.862 56.703 54.840 0.002 0.000 0.752 5 L CB -1.130 40.926 42.059 -0.006 0.000 0.906 5 L HN -0.093 nan 8.230 nan 0.000 0.436 6 E N -0.556 119.652 120.200 0.013 0.000 2.077 6 E HA -0.267 4.084 4.350 0.002 0.000 0.193 6 E C 2.137 178.754 176.600 0.029 0.000 0.989 6 E CA 1.241 57.653 56.400 0.020 0.000 0.800 6 E CB -0.132 29.578 29.700 0.016 0.000 0.746 6 E HN 0.381 nan 8.360 nan 0.000 0.452 7 K N 0.407 120.823 120.400 0.026 0.000 2.147 7 K HA -0.151 4.170 4.320 0.002 0.000 0.205 7 K C 2.068 178.693 176.600 0.042 0.000 1.049 7 K CA 0.993 57.301 56.287 0.034 0.000 0.936 7 K CB -0.057 32.461 32.500 0.029 0.000 0.722 7 K HN 0.065 nan 8.250 nan 0.000 0.446 8 A N 1.233 124.074 122.820 0.034 0.000 1.902 8 A HA -0.140 4.181 4.320 0.002 0.000 0.217 8 A C 2.101 179.717 177.584 0.054 0.000 1.181 8 A CA 1.198 53.256 52.037 0.035 0.000 0.623 8 A CB -0.541 18.468 19.000 0.016 0.000 0.818 8 A HN 0.269 nan 8.150 nan 0.000 0.443 9 L N -0.483 120.772 121.223 0.053 0.000 2.046 9 L HA -0.199 4.142 4.340 0.002 0.000 0.208 9 L C 2.442 179.380 176.870 0.114 0.000 1.077 9 L CA 1.626 56.512 54.840 0.077 0.000 0.747 9 L CB -0.534 41.562 42.059 0.062 0.000 0.896 9 L HN 0.421 nan 8.230 nan 0.000 0.432 10 D N -0.058 120.397 120.400 0.093 0.000 2.092 10 D HA -0.171 4.470 4.640 0.002 0.000 0.193 10 D C 2.181 178.561 176.300 0.134 0.000 0.994 10 D CA 1.318 55.380 54.000 0.102 0.000 0.828 10 D CB -0.028 40.815 40.800 0.071 0.000 0.963 10 D HN 0.022 nan 8.370 nan 0.000 0.450 11 V N 0.406 120.391 119.914 0.118 0.000 2.407 11 V HA -0.260 3.861 4.120 0.002 0.000 0.248 11 V C 2.677 178.890 176.094 0.199 0.000 1.055 11 V CA 1.746 64.129 62.300 0.138 0.000 1.049 11 V CB -0.438 31.448 31.823 0.105 0.000 0.662 11 V HN 0.302 nan 8.190 nan 0.000 0.455 12 M N -0.917 118.802 119.600 0.197 0.000 2.080 12 M HA -0.173 4.308 4.480 0.002 0.000 0.260 12 M C 2.093 178.675 176.300 0.471 0.000 1.068 12 M CA 1.767 57.231 55.300 0.274 0.000 1.109 12 M CB -0.410 32.290 32.600 0.166 0.000 1.342 12 M HN 0.244 nan 8.290 nan 0.000 0.405 13 V N -1.208 118.959 119.914 0.421 0.000 2.488 13 V HA -0.156 3.964 4.120 0.002 0.000 0.246 13 V C 2.210 178.585 176.094 0.467 0.000 1.046 13 V CA 1.726 64.333 62.300 0.512 0.000 1.053 13 V CB -0.442 31.567 31.823 0.309 0.000 0.679 13 V HN 0.389 nan 8.190 nan 0.000 0.458 14 S N -0.147 115.753 115.700 0.334 0.000 2.387 14 S HA -0.156 4.315 4.470 0.002 0.000 0.226 14 S C 2.103 176.876 174.600 0.289 0.000 1.026 14 S CA 1.713 60.082 58.200 0.283 0.000 0.972 14 S CB -0.330 62.978 63.200 0.180 0.000 0.814 14 S HN 0.640 nan 8.310 nan 0.000 0.477 15 T N 1.947 116.680 114.554 0.299 0.000 2.788 15 T HA -0.063 4.288 4.350 0.002 0.000 0.268 15 T C 1.396 176.272 174.700 0.294 0.000 1.044 15 T CA 1.057 63.344 62.100 0.312 0.000 1.139 15 T CB -0.418 68.647 68.868 0.328 0.000 0.867 15 T HN 0.426 nan 8.240 nan 0.000 0.454 16 F N 1.762 121.725 119.950 0.022 0.000 2.095 16 F HA -0.203 4.324 4.527 0.001 0.000 0.298 16 F C 2.435 178.152 175.800 -0.138 0.000 1.104 16 F CA 1.557 59.360 58.000 -0.328 0.000 1.232 16 F CB -0.285 38.353 39.000 -0.602 0.000 0.987 16 F HN 0.273 nan 8.300 nan 0.000 0.475 17 H N -0.077 119.095 119.070 0.170 0.000 2.502 17 H HA -0.036 4.521 4.556 0.001 0.000 0.283 17 H C 2.167 177.459 175.328 -0.059 0.000 1.015 17 H CA 1.078 57.161 56.048 0.058 0.000 1.298 17 H CB -0.232 29.639 29.762 0.181 0.000 1.411 17 H HN 0.354 nan 8.280 nan 0.000 0.556 18 K N 0.500 120.932 120.400 0.053 0.000 2.209 18 K HA -0.159 4.162 4.320 0.002 0.000 0.204 18 K C 0.778 177.153 176.600 -0.376 0.000 1.048 18 K CA 1.329 57.520 56.287 -0.159 0.000 0.940 18 K CB 0.149 32.525 32.500 -0.207 0.000 0.729 18 K HN 0.238 nan 8.250 nan 0.000 0.451 19 Y N -0.723 119.486 120.300 -0.151 0.000 2.483 19 Y HA 0.052 4.603 4.550 0.001 0.000 0.258 19 Y C 2.430 178.172 175.900 -0.263 0.000 1.083 19 Y CA 0.431 58.422 58.100 -0.182 0.000 1.283 19 Y CB 0.632 38.988 38.460 -0.173 0.000 1.178 19 Y HN 0.155 nan 8.280 nan 0.000 0.515 20 S N -1.068 114.468 115.700 -0.272 0.000 2.425 20 S HA 0.005 4.476 4.470 0.002 0.000 0.225 20 S C 2.054 176.529 174.600 -0.208 0.000 1.024 20 S CA 0.829 58.812 58.200 -0.361 0.000 0.951 20 S CB -0.693 62.082 63.200 -0.708 0.000 0.796 20 S HN 0.335 nan 8.310 nan 0.000 0.498 21 G N 1.098 109.796 108.800 -0.170 0.000 3.026 21 G HA2 0.134 4.095 3.960 0.002 0.000 0.208 21 G HA3 0.134 4.095 3.960 0.002 0.000 0.208 21 G C 1.225 176.041 174.900 -0.140 0.000 1.169 21 G CA -0.194 44.802 45.100 -0.174 0.000 0.788 21 G HN 0.489 nan 8.290 nan 0.000 0.533 22 K N 0.122 120.449 120.400 -0.121 0.000 2.031 22 K HA 0.028 4.349 4.320 0.002 0.000 0.205 22 K C 0.602 177.153 176.600 -0.081 0.000 1.049 22 K CA 1.000 57.230 56.287 -0.096 0.000 0.939 22 K CB 0.075 32.530 32.500 -0.075 0.000 0.717 22 K HN 0.532 nan 8.250 nan 0.000 0.438 23 E N -1.290 118.864 120.200 -0.077 0.000 2.416 23 E HA 0.484 4.835 4.350 0.002 0.000 0.273 23 E C 0.059 176.619 176.600 -0.066 0.000 0.935 23 E CA -0.786 55.575 56.400 -0.064 0.000 0.784 23 E CB 1.811 31.482 29.700 -0.047 0.000 1.301 23 E HN 0.150 nan 8.360 nan 0.000 0.454 24 G N 1.720 110.489 108.800 -0.053 0.000 2.574 24 G HA2 -0.310 3.651 3.960 0.002 0.000 0.286 24 G HA3 -0.310 3.651 3.960 0.002 0.000 0.286 24 G C -0.391 174.477 174.900 -0.053 0.000 1.212 24 G CA 0.292 45.367 45.100 -0.041 0.000 0.979 24 G HN 0.761 nan 8.290 nan 0.000 0.557 25 D N 1.936 122.317 120.400 -0.032 0.000 2.434 25 D HA 0.456 5.097 4.640 0.002 0.000 0.252 25 D C 1.685 177.919 176.300 -0.110 0.000 1.185 25 D CA 1.183 55.167 54.000 -0.027 0.000 0.886 25 D CB 1.019 41.848 40.800 0.048 0.000 1.148 25 D HN 0.899 nan 8.370 nan 0.000 0.483 26 K N 3.476 123.717 120.400 -0.266 0.000 2.365 26 K HA -0.090 4.231 4.320 0.002 0.000 0.199 26 K C 1.286 177.569 176.600 -0.529 0.000 1.045 26 K CA 0.915 56.917 56.287 -0.475 0.000 0.962 26 K CB -0.478 31.616 32.500 -0.677 0.000 0.759 26 K HN 0.514 nan 8.250 nan 0.000 0.469 27 F N 0.542 120.568 119.950 0.126 0.000 2.647 27 F HA 0.385 4.913 4.527 0.002 0.000 0.300 27 F C 0.201 176.162 175.800 0.268 0.000 1.106 27 F CA -0.441 57.706 58.000 0.244 0.000 1.313 27 F CB 0.479 39.629 39.000 0.250 0.000 1.007 27 F HN -0.019 nan 8.300 nan 0.000 0.536 28 K N 0.299 120.821 120.400 0.204 0.000 2.512 28 K HA 0.604 4.925 4.320 0.002 0.000 0.263 28 K C -1.261 175.320 176.600 -0.033 0.000 0.966 28 K CA -0.853 55.546 56.287 0.187 0.000 0.851 28 K CB 2.865 35.477 32.500 0.186 0.000 1.395 28 K HN -0.109 nan 8.250 nan 0.000 0.440 29 L N 3.172 124.374 121.223 -0.035 0.000 2.257 29 L HA 0.285 4.626 4.340 0.002 0.000 0.290 29 L C 0.080 176.936 176.870 -0.024 0.000 1.044 29 L CA -0.816 53.967 54.840 -0.096 0.000 0.810 29 L CB 0.548 42.544 42.059 -0.106 0.000 1.193 29 L HN 0.679 nan 8.230 nan 0.000 0.425 30 N N 2.489 121.168 118.700 -0.036 0.000 2.405 30 N HA 0.121 4.862 4.740 0.002 0.000 0.269 30 N C 0.677 176.169 175.510 -0.030 0.000 1.249 30 N CA -0.686 52.351 53.050 -0.021 0.000 0.974 30 N CB 0.639 39.111 38.487 -0.025 0.000 1.204 30 N HN 0.393 nan 8.380 nan 0.000 0.565 31 K N -0.485 119.896 120.400 -0.031 0.000 2.074 31 K HA -0.232 4.089 4.320 0.002 0.000 0.209 31 K C 1.724 178.274 176.600 -0.084 0.000 1.048 31 K CA 1.847 58.105 56.287 -0.047 0.000 0.926 31 K CB -0.389 32.080 32.500 -0.052 0.000 0.713 31 K HN 0.623 nan 8.250 nan 0.000 0.444 32 S N 0.585 116.238 115.700 -0.078 0.000 2.345 32 S HA -0.144 4.327 4.470 0.002 0.000 0.220 32 S C 1.659 176.219 174.600 -0.066 0.000 1.031 32 S CA 1.509 59.656 58.200 -0.088 0.000 0.996 32 S CB -0.187 62.974 63.200 -0.065 0.000 0.882 32 S HN 0.405 nan 8.310 nan 0.000 0.445 33 E N 0.490 120.664 120.200 -0.042 0.000 2.118 33 E HA -0.145 4.206 4.350 0.002 0.000 0.195 33 E C 2.072 178.635 176.600 -0.061 0.000 0.992 33 E CA 1.308 57.698 56.400 -0.017 0.000 0.804 33 E CB -0.319 29.360 29.700 -0.035 0.000 0.741 33 E HN 0.439 nan 8.360 nan 0.000 0.458 34 L N 1.575 122.762 121.223 -0.060 0.000 2.046 34 L HA -0.173 4.168 4.340 0.002 0.000 0.208 34 L C 2.158 179.019 176.870 -0.014 0.000 1.077 34 L CA 1.841 56.657 54.840 -0.038 0.000 0.747 34 L CB -0.197 41.861 42.059 -0.001 0.000 0.896 34 L HN -0.103 nan 8.230 nan 0.000 0.432 35 K N -0.625 119.741 120.400 -0.056 0.000 2.057 35 K HA -0.211 4.110 4.320 0.002 0.000 0.207 35 K C 2.030 178.604 176.600 -0.042 0.000 1.049 35 K CA 1.701 57.940 56.287 -0.080 0.000 0.931 35 K CB -0.078 32.185 32.500 -0.394 0.000 0.714 35 K HN 0.439 nan 8.250 nan 0.000 0.440 36 E N 0.706 120.862 120.200 -0.075 0.000 2.033 36 E HA -0.245 4.106 4.350 0.002 0.000 0.199 36 E C 2.048 178.481 176.600 -0.278 0.000 1.011 36 E CA 1.573 57.933 56.400 -0.067 0.000 0.815 36 E CB -0.171 29.586 29.700 0.094 0.000 0.755 36 E HN 0.278 nan 8.360 nan 0.000 0.451 37 L N 0.831 121.676 121.223 -0.630 0.000 1.990 37 L HA -0.271 4.070 4.340 0.002 0.000 0.213 37 L C 2.323 179.052 176.870 -0.235 0.000 1.072 37 L CA 1.398 55.743 54.840 -0.825 0.000 0.755 37 L CB -0.225 41.432 42.059 -0.671 0.000 0.889 37 L HN 0.192 nan 8.230 nan 0.000 0.432 38 L N -0.746 120.463 121.223 -0.025 0.000 1.989 38 L HA -0.263 4.078 4.340 0.002 0.000 0.211 38 L C 2.545 179.491 176.870 0.128 0.000 1.071 38 L CA 2.101 57.025 54.840 0.141 0.000 0.749 38 L CB -1.044 41.179 42.059 0.274 0.000 0.890 38 L HN 0.296 nan 8.230 nan 0.000 0.431 39 T N -0.713 113.912 114.554 0.119 0.000 2.684 39 T HA -0.197 4.154 4.350 0.002 0.000 0.267 39 T C 2.048 176.792 174.700 0.073 0.000 1.036 39 T CA 1.526 63.693 62.100 0.113 0.000 1.148 39 T CB -0.125 68.809 68.868 0.109 0.000 0.863 39 T HN 0.282 nan 8.240 nan 0.000 0.436 40 R N 0.257 120.780 120.500 0.038 0.000 2.173 40 R HA 0.110 4.451 4.340 0.002 0.000 0.208 40 R C 2.159 178.502 176.300 0.071 0.000 1.035 40 R CA 0.719 56.860 56.100 0.068 0.000 1.004 40 R CB 0.208 30.585 30.300 0.128 0.000 0.917 40 R HN 0.312 nan 8.270 nan 0.000 0.462 41 E N -0.312 119.910 120.200 0.036 0.000 2.434 41 E HA 0.141 4.492 4.350 0.002 0.000 0.207 41 E C 0.442 177.083 176.600 0.070 0.000 0.929 41 E CA 0.374 56.812 56.400 0.064 0.000 1.001 41 E CB 0.940 30.675 29.700 0.058 0.000 1.016 41 E HN 0.202 nan 8.360 nan 0.000 0.502 42 L N 2.585 123.859 121.223 0.086 0.000 2.913 42 L HA 0.200 4.541 4.340 0.002 0.000 0.283 42 L C -1.742 175.218 176.870 0.150 0.000 1.336 42 L CA -0.939 53.969 54.840 0.114 0.000 0.815 42 L CB 1.244 43.383 42.059 0.133 0.000 1.188 42 L HN -0.130 nan 8.230 nan 0.000 0.551 43 P HA -0.116 nan 4.420 nan 0.000 0.219 43 P C 1.304 178.650 177.300 0.078 0.000 1.146 43 P CA 1.144 64.297 63.100 0.088 0.000 0.808 43 P CB 0.429 32.167 31.700 0.064 0.000 0.779 44 S N -0.759 114.992 115.700 0.083 0.000 2.402 44 S HA -0.103 4.368 4.470 0.002 0.000 0.229 44 S C 1.592 176.248 174.600 0.094 0.000 1.021 44 S CA 0.753 58.992 58.200 0.066 0.000 0.974 44 S CB -1.016 62.216 63.200 0.053 0.000 0.800 44 S HN 0.145 nan 8.310 nan 0.000 0.484 45 F N 1.724 121.671 119.950 -0.004 0.000 2.187 45 F HA 0.185 4.713 4.527 0.001 0.000 0.295 45 F C 1.731 177.525 175.800 -0.010 0.000 1.091 45 F CA 0.944 58.944 58.000 0.001 0.000 1.308 45 F CB -0.188 38.832 39.000 0.033 0.000 1.030 45 F HN 0.087 nan 8.300 nan 0.000 0.487 46 L N -0.068 121.132 121.223 -0.037 0.000 2.418 46 L HA 0.186 4.527 4.340 0.002 0.000 0.218 46 L C 1.411 178.167 176.870 -0.189 0.000 1.125 46 L CA 0.968 55.686 54.840 -0.203 0.000 0.835 46 L CB -1.319 40.720 42.059 -0.034 0.000 0.953 46 L HN 0.475 nan 8.230 nan 0.000 0.454 47 G N 1.056 109.794 108.800 -0.103 0.000 2.598 47 G HA2 -0.319 3.642 3.960 0.002 0.000 0.269 47 G HA3 -0.319 3.642 3.960 0.002 0.000 0.269 47 G C -0.130 174.748 174.900 -0.037 0.000 1.289 47 G CA -0.145 44.913 45.100 -0.070 0.000 0.926 47 G HN 0.311 nan 8.290 nan 0.000 0.567 48 K N 0.023 120.408 120.400 -0.026 0.000 2.395 48 K HA 0.605 4.925 4.320 0.002 0.000 0.247 48 K C 0.522 177.127 176.600 0.008 0.000 0.973 48 K CA -0.917 55.374 56.287 0.006 0.000 0.828 48 K CB 1.511 34.019 32.500 0.014 0.000 1.272 48 K HN 0.671 nan 8.250 nan 0.000 0.439 49 R N 0.470 120.994 120.500 0.039 0.000 3.333 49 R HA -0.128 4.213 4.340 0.002 0.000 0.256 49 R C -0.380 175.942 176.300 0.037 0.000 1.010 49 R CA 0.887 57.014 56.100 0.045 0.000 0.680 49 R CB -2.356 27.959 30.300 0.025 0.000 1.102 49 R HN 0.859 nan 8.270 nan 0.000 0.440 50 T N -1.082 113.500 114.554 0.047 0.000 2.882 50 T HA 0.250 4.601 4.350 0.002 0.000 0.287 50 T C 0.493 175.252 174.700 0.099 0.000 1.014 50 T CA -0.972 61.127 62.100 -0.002 0.000 1.049 50 T CB 1.564 70.326 68.868 -0.178 0.000 1.001 50 T HN 0.243 nan 8.240 nan 0.000 0.525 51 D N 0.767 121.202 120.400 0.058 0.000 2.304 51 D HA 0.092 4.733 4.640 0.002 0.000 0.250 51 D C 0.780 177.194 176.300 0.189 0.000 1.107 51 D CA -0.553 53.506 54.000 0.098 0.000 0.885 51 D CB 1.393 42.219 40.800 0.043 0.000 1.192 51 D HN 0.591 nan 8.370 nan 0.000 0.436 52 E N 1.902 122.212 120.200 0.183 0.000 2.279 52 E HA -0.267 4.084 4.350 0.002 0.000 0.205 52 E C 1.826 178.522 176.600 0.160 0.000 1.028 52 E CA 2.087 58.592 56.400 0.175 0.000 0.830 52 E CB -0.276 29.464 29.700 0.067 0.000 0.736 52 E HN 0.649 nan 8.360 nan 0.000 0.478 53 A N 0.010 122.891 122.820 0.102 0.000 1.898 53 A HA 0.104 4.425 4.320 0.002 0.000 0.214 53 A C 2.376 179.994 177.584 0.056 0.000 1.183 53 A CA 1.491 53.567 52.037 0.066 0.000 0.622 53 A CB -0.761 18.259 19.000 0.034 0.000 0.824 53 A HN 0.347 nan 8.150 nan 0.000 0.444 54 A N -1.150 121.686 122.820 0.026 0.000 1.933 54 A HA -0.037 4.284 4.320 0.002 0.000 0.218 54 A C 1.932 179.475 177.584 -0.068 0.000 1.175 54 A CA 1.511 53.514 52.037 -0.057 0.000 0.628 54 A CB -0.731 18.186 19.000 -0.138 0.000 0.814 54 A HN 0.441 nan 8.150 nan 0.000 0.444 55 F N -0.358 119.584 119.950 -0.014 0.000 2.134 55 F HA -0.169 4.359 4.527 0.001 0.000 0.299 55 F C 2.626 178.417 175.800 -0.015 0.000 1.097 55 F CA 1.931 59.924 58.000 -0.012 0.000 1.264 55 F CB -0.373 38.620 39.000 -0.011 0.000 1.001 55 F HN 0.272 nan 8.300 nan 0.000 0.479 56 Q N 0.905 120.821 119.800 0.194 0.000 2.084 56 Q HA -0.211 4.130 4.340 0.002 0.000 0.202 56 Q C 2.067 178.103 176.000 0.060 0.000 0.978 56 Q CA 1.739 57.603 55.803 0.103 0.000 0.844 56 Q CB -0.331 28.449 28.738 0.071 0.000 0.898 56 Q HN 0.149 nan 8.270 nan 0.000 0.426 57 K N -0.350 120.074 120.400 0.041 0.000 2.103 57 K HA -0.058 4.263 4.320 0.002 0.000 0.207 57 K C 1.933 178.539 176.600 0.010 0.000 1.048 57 K CA 1.018 57.315 56.287 0.016 0.000 0.930 57 K CB -0.415 32.085 32.500 -0.000 0.000 0.716 57 K HN 0.313 nan 8.250 nan 0.000 0.444 58 L N -0.218 121.009 121.223 0.007 0.000 2.023 58 L HA -0.135 4.206 4.340 0.002 0.000 0.205 58 L C 2.210 179.065 176.870 -0.025 0.000 1.073 58 L CA 1.519 56.352 54.840 -0.011 0.000 0.745 58 L CB -0.337 41.709 42.059 -0.022 0.000 0.900 58 L HN 0.343 nan 8.230 nan 0.000 0.435 59 M N -0.510 119.103 119.600 0.022 0.000 2.144 59 M HA -0.224 4.257 4.480 0.002 0.000 0.260 59 M C 2.413 178.714 176.300 0.001 0.000 1.067 59 M CA 2.268 57.575 55.300 0.013 0.000 1.095 59 M CB -0.578 32.051 32.600 0.049 0.000 1.365 59 M HN 0.258 nan 8.290 nan 0.000 0.406 60 S N -0.172 115.535 115.700 0.010 0.000 2.371 60 S HA -0.108 4.363 4.470 0.002 0.000 0.224 60 S C 1.875 176.477 174.600 0.003 0.000 1.029 60 S CA 1.510 59.716 58.200 0.010 0.000 0.978 60 S CB -0.442 62.767 63.200 0.015 0.000 0.833 60 S HN 0.640 nan 8.310 nan 0.000 0.466 61 N N 1.503 120.201 118.700 -0.003 0.000 2.223 61 N HA 0.031 4.772 4.740 0.002 0.000 0.185 61 N C 1.645 177.147 175.510 -0.013 0.000 1.016 61 N CA 1.256 54.305 53.050 -0.001 0.000 0.863 61 N CB -0.441 38.051 38.487 0.008 0.000 0.983 61 N HN 0.480 nan 8.380 nan 0.000 0.429 62 L N -0.467 120.728 121.223 -0.047 0.000 2.307 62 L HA 0.056 4.397 4.340 0.002 0.000 0.211 62 L C 0.432 177.296 176.870 -0.010 0.000 1.099 62 L CA 0.346 55.153 54.840 -0.055 0.000 0.816 62 L CB -0.236 41.731 42.059 -0.153 0.000 0.952 62 L HN -0.068 nan 8.230 nan 0.000 0.455 63 D N 0.415 120.814 120.400 -0.002 0.000 2.688 63 D HA 0.015 4.656 4.640 0.002 0.000 0.228 63 D C 1.391 177.703 176.300 0.020 0.000 1.116 63 D CA 0.030 54.041 54.000 0.018 0.000 1.023 63 D CB 0.448 41.261 40.800 0.020 0.000 1.100 63 D HN 0.102 nan 8.370 nan 0.000 0.487 64 S N 1.735 117.447 115.700 0.021 0.000 2.382 64 S HA -0.227 4.244 4.470 0.002 0.000 0.228 64 S C 1.606 176.219 174.600 0.021 0.000 1.027 64 S CA 0.664 58.876 58.200 0.019 0.000 0.991 64 S CB -0.352 62.859 63.200 0.018 0.000 0.823 64 S HN 0.570 nan 8.310 nan 0.000 0.469 65 N N 1.201 119.917 118.700 0.027 0.000 2.449 65 N HA 0.008 4.749 4.740 0.002 0.000 0.191 65 N C 0.050 175.576 175.510 0.027 0.000 1.161 65 N CA 0.081 53.147 53.050 0.027 0.000 0.863 65 N CB -0.629 37.878 38.487 0.033 0.000 0.980 65 N HN 0.231 nan 8.380 nan 0.000 0.458 66 R N -0.145 120.370 120.500 0.025 0.000 3.627 66 R HA -0.193 4.148 4.340 0.002 0.000 0.281 66 R C -0.613 175.702 176.300 0.025 0.000 1.140 66 R CA 1.240 57.354 56.100 0.023 0.000 0.761 66 R CB -2.286 28.025 30.300 0.019 0.000 1.181 66 R HN 0.650 nan 8.270 nan 0.000 0.472 67 D N -1.572 118.847 120.400 0.031 0.000 2.336 67 D HA 0.113 4.754 4.640 0.002 0.000 0.228 67 D C 0.351 176.670 176.300 0.031 0.000 1.120 67 D CA -0.066 53.954 54.000 0.033 0.000 0.839 67 D CB 0.159 40.984 40.800 0.041 0.000 0.932 67 D HN 0.288 nan 8.370 nan 0.000 0.509 68 N N -0.202 118.515 118.700 0.027 0.000 2.828 68 N HA -0.205 4.536 4.740 0.002 0.000 0.248 68 N C -1.205 174.321 175.510 0.026 0.000 1.044 68 N CA 1.157 54.221 53.050 0.023 0.000 0.851 68 N CB -0.771 37.727 38.487 0.017 0.000 1.136 68 N HN 0.635 nan 8.380 nan 0.000 0.572 69 E N -1.184 119.040 120.200 0.040 0.000 2.408 69 E HA 0.471 4.822 4.350 0.002 0.000 0.275 69 E C -0.913 175.732 176.600 0.076 0.000 0.935 69 E CA -0.943 55.487 56.400 0.051 0.000 0.775 69 E CB 2.148 31.882 29.700 0.058 0.000 1.277 69 E HN -0.061 nan 8.360 nan 0.000 0.455 70 V N 2.846 122.820 119.914 0.099 0.000 2.350 70 V HA 0.110 4.231 4.120 0.002 0.000 0.276 70 V C -0.145 176.110 176.094 0.268 0.000 1.028 70 V CA -0.557 61.833 62.300 0.150 0.000 0.860 70 V CB 0.836 32.749 31.823 0.150 0.000 0.990 70 V HN 0.649 nan 8.190 nan 0.000 0.453 71 D N 3.093 123.631 120.400 0.230 0.000 2.451 71 D HA 0.118 4.759 4.640 0.002 0.000 0.259 71 D C 1.000 177.373 176.300 0.121 0.000 1.201 71 D CA -0.780 53.391 54.000 0.285 0.000 1.028 71 D CB 0.622 41.542 40.800 0.200 0.000 1.095 71 D HN 0.241 nan 8.370 nan 0.000 0.539 72 F N -0.487 119.300 119.950 -0.272 0.000 2.171 72 F HA -0.146 4.382 4.527 0.001 0.000 0.300 72 F C 2.366 178.037 175.800 -0.215 0.000 1.090 72 F CA 1.682 59.249 58.000 -0.721 0.000 1.293 72 F CB -0.050 38.567 39.000 -0.639 0.000 1.013 72 F HN 0.416 nan 8.300 nan 0.000 0.486 73 Q N 0.100 119.873 119.800 -0.046 0.000 2.083 73 Q HA -0.195 4.146 4.340 0.002 0.000 0.198 73 Q C 2.055 178.004 176.000 -0.084 0.000 0.969 73 Q CA 1.827 57.598 55.803 -0.053 0.000 0.838 73 Q CB -0.116 28.642 28.738 0.034 0.000 0.900 73 Q HN 0.547 nan 8.270 nan 0.000 0.436 74 E N -0.548 119.643 120.200 -0.015 0.000 2.153 74 E HA -0.222 4.129 4.350 0.002 0.000 0.194 74 E C 1.668 178.290 176.600 0.036 0.000 0.988 74 E CA 1.041 57.453 56.400 0.019 0.000 0.811 74 E CB -0.227 29.507 29.700 0.056 0.000 0.746 74 E HN 0.436 nan 8.360 nan 0.000 0.466 75 Y N 1.102 121.304 120.300 -0.163 0.000 2.220 75 Y HA -0.210 4.341 4.550 0.001 0.000 0.291 75 Y C 2.246 178.010 175.900 -0.226 0.000 1.129 75 Y CA 1.065 59.083 58.100 -0.136 0.000 1.161 75 Y CB -0.480 37.844 38.460 -0.226 0.000 0.997 75 Y HN 0.004 nan 8.280 nan 0.000 0.522 76 C N -0.495 118.500 119.300 -0.508 0.000 2.413 76 C HA -0.192 4.269 4.460 0.002 0.000 0.276 76 C C 2.792 177.610 174.990 -0.287 0.000 1.248 76 C CA 1.232 59.962 59.018 -0.480 0.000 1.742 76 C CB -1.307 26.205 27.740 -0.380 0.000 2.017 76 C HN 0.528 nan 8.230 nan 0.000 0.481 77 V N 0.508 120.324 119.914 -0.164 0.000 2.295 77 V HA -0.229 3.892 4.120 0.002 0.000 0.246 77 V C 2.130 178.189 176.094 -0.058 0.000 1.049 77 V CA 2.350 64.599 62.300 -0.085 0.000 1.024 77 V CB -0.906 30.899 31.823 -0.029 0.000 0.648 77 V HN 0.510 nan 8.190 nan 0.000 0.447 78 F N 0.697 120.516 119.950 -0.218 0.000 2.091 78 F HA -0.205 4.323 4.527 0.002 0.000 0.299 78 F C 2.035 177.645 175.800 -0.317 0.000 1.103 78 F CA 1.672 59.528 58.000 -0.240 0.000 1.228 78 F CB -0.526 38.342 39.000 -0.220 0.000 0.984 78 F HN 0.038 nan 8.300 nan 0.000 0.477 79 L N -0.933 119.921 121.223 -0.616 0.000 2.093 79 L HA -0.192 4.149 4.340 0.002 0.000 0.208 79 L C 2.571 179.182 176.870 -0.431 0.000 1.085 79 L CA 1.296 55.721 54.840 -0.692 0.000 0.755 79 L CB -1.068 40.599 42.059 -0.654 0.000 0.904 79 L HN 0.068 nan 8.230 nan 0.000 0.435 80 S N -0.837 114.681 115.700 -0.302 0.000 2.370 80 S HA -0.250 4.221 4.470 0.002 0.000 0.226 80 S C 2.162 176.660 174.600 -0.168 0.000 1.033 80 S CA 1.527 59.612 58.200 -0.193 0.000 1.011 80 S CB -0.474 62.644 63.200 -0.137 0.000 0.852 80 S HN 0.500 nan 8.310 nan 0.000 0.457 81 C N 1.274 120.468 119.300 -0.176 0.000 2.432 81 C HA -0.026 4.435 4.460 0.002 0.000 0.277 81 C C 2.411 177.313 174.990 -0.147 0.000 1.249 81 C CA 0.512 59.462 59.018 -0.113 0.000 1.725 81 C CB -1.407 26.304 27.740 -0.049 0.000 2.028 81 C HN 0.588 nan 8.230 nan 0.000 0.477 82 I N 1.099 121.487 120.570 -0.304 0.000 2.208 82 I HA -0.221 3.950 4.170 0.002 0.000 0.245 82 I C 2.777 178.796 176.117 -0.164 0.000 1.097 82 I CA 1.635 62.763 61.300 -0.286 0.000 1.363 82 I CB -0.603 37.085 38.000 -0.521 0.000 1.051 82 I HN 0.395 nan 8.210 nan 0.000 0.413 83 A N 0.969 123.684 122.820 -0.176 0.000 1.865 83 A HA -0.256 4.065 4.320 0.002 0.000 0.217 83 A C 2.346 179.906 177.584 -0.041 0.000 1.191 83 A CA 1.760 53.736 52.037 -0.102 0.000 0.623 83 A CB -0.529 18.402 19.000 -0.115 0.000 0.826 83 A HN 0.297 nan 8.150 nan 0.000 0.444 84 M N -0.806 118.767 119.600 -0.044 0.000 2.089 84 M HA -0.207 4.274 4.480 0.002 0.000 0.257 84 M C 2.332 178.648 176.300 0.028 0.000 1.071 84 M CA 1.636 56.933 55.300 -0.005 0.000 1.096 84 M CB -1.400 31.193 32.600 -0.010 0.000 1.330 84 M HN 0.434 nan 8.290 nan 0.000 0.403 85 M N -0.671 118.941 119.600 0.020 0.000 2.086 85 M HA -0.221 4.260 4.480 0.002 0.000 0.261 85 M C 2.481 178.829 176.300 0.079 0.000 1.067 85 M CA 1.520 56.850 55.300 0.049 0.000 1.116 85 M CB -1.163 31.467 32.600 0.049 0.000 1.348 85 M HN 0.377 nan 8.290 nan 0.000 0.407 86 C N 0.573 119.912 119.300 0.065 0.000 2.413 86 C HA -0.149 4.312 4.460 0.002 0.000 0.277 86 C C 2.487 177.624 174.990 0.245 0.000 1.265 86 C CA 1.277 60.360 59.018 0.109 0.000 1.752 86 C CB -1.634 26.148 27.740 0.070 0.000 1.998 86 C HN 0.623 nan 8.230 nan 0.000 0.489 87 N N 1.011 119.833 118.700 0.204 0.000 2.289 87 N HA -0.124 4.617 4.740 0.002 0.000 0.184 87 N C 1.645 177.318 175.510 0.273 0.000 1.016 87 N CA 1.234 54.440 53.050 0.260 0.000 0.872 87 N CB -0.238 38.317 38.487 0.112 0.000 0.973 87 N HN 0.426 nan 8.380 nan 0.000 0.433 88 E N -0.160 120.150 120.200 0.184 0.000 2.118 88 E HA -0.193 4.158 4.350 0.002 0.000 0.195 88 E C 1.660 178.345 176.600 0.142 0.000 0.992 88 E CA 0.570 57.049 56.400 0.132 0.000 0.804 88 E CB -0.644 29.110 29.700 0.090 0.000 0.741 88 E HN 0.575 nan 8.360 nan 0.000 0.458 89 F N 0.587 120.545 119.950 0.015 0.000 2.095 89 F HA -0.238 4.290 4.527 0.001 0.000 0.298 89 F C 2.011 177.720 175.800 -0.151 0.000 1.104 89 F CA 1.383 59.320 58.000 -0.105 0.000 1.232 89 F CB -0.332 38.540 39.000 -0.214 0.000 0.987 89 F HN -0.100 nan 8.300 nan 0.000 0.475 90 F N 1.097 121.179 119.950 0.221 0.000 2.234 90 F HA -0.111 4.417 4.527 0.002 0.000 0.299 90 F C 2.129 177.891 175.800 -0.064 0.000 1.087 90 F CA 1.320 59.358 58.000 0.064 0.000 1.340 90 F CB -0.561 38.532 39.000 0.154 0.000 1.031 90 F HN 0.045 nan 8.300 nan 0.000 0.500 91 E N 0.140 120.419 120.200 0.132 0.000 2.463 91 E HA 0.091 4.442 4.350 0.002 0.000 0.191 91 E C 1.765 178.341 176.600 -0.039 0.000 1.083 91 E CA 0.595 57.024 56.400 0.047 0.000 0.872 91 E CB -0.442 29.294 29.700 0.060 0.000 0.966 91 E HN 0.477 nan 8.360 nan 0.000 0.491 92 G N 0.541 109.256 108.800 -0.142 0.000 2.180 92 G HA2 -0.418 3.543 3.960 0.002 0.000 0.263 92 G HA3 -0.418 3.543 3.960 0.002 0.000 0.263 92 G C 0.585 175.405 174.900 -0.132 0.000 0.989 92 G CA 0.432 45.415 45.100 -0.196 0.000 0.692 92 G HN 0.796 nan 8.290 nan 0.000 0.526 93 F N -1.204 118.697 119.950 -0.081 0.000 2.797 93 F HA 0.108 4.636 4.527 0.002 0.000 0.273 93 F C 0.161 175.941 175.800 -0.034 0.000 1.020 93 F CA 0.531 58.507 58.000 -0.039 0.000 0.961 93 F CB -2.671 36.306 39.000 -0.038 0.000 1.020 93 F HN 0.877 nan 8.300 nan 0.000 0.840 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 94 P CB 0.000 31.693 31.700 -0.011 0.000 0.726