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 3ko0_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 0.000 177.589 177.584 0.009 0.000 1.274 2 A CA 0.000 52.042 52.037 0.009 0.000 0.836 2 A CB 0.000 19.004 19.000 0.007 0.000 0.831 3 C N 1.451 120.757 119.300 0.010 0.000 3.188 3 C HA 0.417 4.877 4.460 0.001 0.000 0.230 3 C C -1.177 173.820 174.990 0.013 0.000 1.239 3 C CA -0.894 58.130 59.018 0.010 0.000 1.494 3 C CB 0.263 28.008 27.740 0.009 0.000 1.798 3 C HN 0.412 nan 8.230 nan 0.000 0.458 4 P HA -0.183 nan 4.420 nan 0.000 0.216 4 P C 1.683 178.993 177.300 0.016 0.000 1.154 4 P CA 1.080 64.190 63.100 0.016 0.000 0.865 4 P CB 0.209 31.918 31.700 0.014 0.000 0.789 5 L N -0.017 121.212 121.223 0.009 0.000 2.056 5 L HA -0.113 4.228 4.340 0.001 0.000 0.207 5 L C 2.107 178.987 176.870 0.016 0.000 1.078 5 L CA 1.832 56.677 54.840 0.008 0.000 0.749 5 L CB -1.209 40.848 42.059 -0.003 0.000 0.901 5 L HN -0.073 nan 8.230 nan 0.000 0.433 6 E N -0.311 119.898 120.200 0.016 0.000 2.051 6 E HA -0.234 4.117 4.350 0.001 0.000 0.192 6 E C 2.034 178.653 176.600 0.031 0.000 0.991 6 E CA 1.459 57.872 56.400 0.022 0.000 0.799 6 E CB -0.166 29.544 29.700 0.017 0.000 0.748 6 E HN 0.521 nan 8.360 nan 0.000 0.449 7 K N 0.762 121.180 120.400 0.030 0.000 2.074 7 K HA -0.169 4.151 4.320 0.001 0.000 0.209 7 K C 2.295 178.925 176.600 0.050 0.000 1.048 7 K CA 1.260 57.571 56.287 0.039 0.000 0.926 7 K CB -0.299 32.222 32.500 0.034 0.000 0.713 7 K HN 0.069 nan 8.250 nan 0.000 0.444 8 A N 1.827 124.673 122.820 0.044 0.000 1.902 8 A HA -0.129 4.191 4.320 0.001 0.000 0.217 8 A C 2.283 179.906 177.584 0.066 0.000 1.181 8 A CA 1.241 53.308 52.037 0.050 0.000 0.623 8 A CB -0.665 18.354 19.000 0.032 0.000 0.818 8 A HN 0.159 nan 8.150 nan 0.000 0.443 9 L N -0.524 120.736 121.223 0.061 0.000 2.017 9 L HA -0.219 4.121 4.340 0.001 0.000 0.208 9 L C 2.458 179.396 176.870 0.114 0.000 1.073 9 L CA 1.687 56.577 54.840 0.083 0.000 0.745 9 L CB -0.629 41.469 42.059 0.064 0.000 0.894 9 L HN 0.409 nan 8.230 nan 0.000 0.432 10 D N 0.033 120.488 120.400 0.090 0.000 2.126 10 D HA -0.196 4.445 4.640 0.001 0.000 0.190 10 D C 2.133 178.512 176.300 0.131 0.000 1.001 10 D CA 1.640 55.697 54.000 0.095 0.000 0.841 10 D CB -0.103 40.736 40.800 0.065 0.000 0.949 10 D HN 0.037 nan 8.370 nan 0.000 0.446 11 V N 0.319 120.308 119.914 0.124 0.000 2.332 11 V HA -0.276 3.844 4.120 0.001 0.000 0.248 11 V C 2.677 178.901 176.094 0.217 0.000 1.055 11 V CA 1.911 64.300 62.300 0.148 0.000 1.038 11 V CB -0.464 31.429 31.823 0.117 0.000 0.651 11 V HN 0.306 nan 8.190 nan 0.000 0.450 12 M N -0.698 119.035 119.600 0.222 0.000 2.067 12 M HA -0.167 4.314 4.480 0.001 0.000 0.260 12 M C 2.202 178.800 176.300 0.497 0.000 1.069 12 M CA 1.822 57.313 55.300 0.318 0.000 1.117 12 M CB -0.568 32.158 32.600 0.211 0.000 1.334 12 M HN 0.247 nan 8.290 nan 0.000 0.407 13 V N -0.440 119.735 119.914 0.434 0.000 2.295 13 V HA -0.244 3.877 4.120 0.001 0.000 0.246 13 V C 2.329 178.695 176.094 0.454 0.000 1.049 13 V CA 2.161 64.760 62.300 0.498 0.000 1.024 13 V CB -0.976 31.008 31.823 0.269 0.000 0.648 13 V HN 0.427 nan 8.190 nan 0.000 0.447 14 S N -0.052 115.830 115.700 0.303 0.000 2.382 14 S HA -0.203 4.267 4.470 0.001 0.000 0.228 14 S C 2.074 176.834 174.600 0.268 0.000 1.027 14 S CA 1.935 60.283 58.200 0.247 0.000 0.991 14 S CB -0.489 62.801 63.200 0.151 0.000 0.823 14 S HN 0.710 nan 8.310 nan 0.000 0.469 15 T N 1.847 116.579 114.554 0.296 0.000 2.746 15 T HA -0.059 4.291 4.350 0.001 0.000 0.267 15 T C 1.425 176.295 174.700 0.283 0.000 1.039 15 T CA 1.168 63.451 62.100 0.305 0.000 1.142 15 T CB -0.494 68.585 68.868 0.352 0.000 0.866 15 T HN 0.437 nan 8.240 nan 0.000 0.444 16 F N 1.883 121.833 119.950 0.000 0.000 2.091 16 F HA -0.251 4.277 4.527 0.000 0.000 0.299 16 F C 2.454 178.165 175.800 -0.147 0.000 1.103 16 F CA 1.650 59.452 58.000 -0.330 0.000 1.228 16 F CB -0.309 38.324 39.000 -0.612 0.000 0.984 16 F HN 0.306 nan 8.300 nan 0.000 0.477 17 H N -0.203 118.970 119.070 0.172 0.000 2.502 17 H HA -0.064 4.492 4.556 0.001 0.000 0.283 17 H C 2.238 177.513 175.328 -0.089 0.000 1.015 17 H CA 1.079 57.158 56.048 0.052 0.000 1.298 17 H CB -0.202 29.669 29.762 0.183 0.000 1.411 17 H HN 0.362 nan 8.280 nan 0.000 0.556 18 K N 0.889 121.285 120.400 -0.007 0.000 2.063 18 K HA -0.176 4.144 4.320 0.001 0.000 0.208 18 K C 1.194 177.538 176.600 -0.427 0.000 1.048 18 K CA 1.494 57.645 56.287 -0.227 0.000 0.928 18 K CB 0.061 32.376 32.500 -0.309 0.000 0.713 18 K HN 0.237 nan 8.250 nan 0.000 0.442 19 Y N 0.091 120.291 120.300 -0.166 0.000 2.479 19 Y HA -0.016 4.535 4.550 0.001 0.000 0.283 19 Y C 2.668 178.383 175.900 -0.309 0.000 1.109 19 Y CA 0.818 58.793 58.100 -0.209 0.000 1.239 19 Y CB 0.042 38.386 38.460 -0.193 0.000 1.108 19 Y HN 0.190 nan 8.280 nan 0.000 0.548 20 S N -0.647 114.827 115.700 -0.377 0.000 2.402 20 S HA -0.087 4.384 4.470 0.001 0.000 0.229 20 S C 2.166 176.601 174.600 -0.276 0.000 1.021 20 S CA 1.066 58.989 58.200 -0.462 0.000 0.974 20 S CB -0.944 61.748 63.200 -0.847 0.000 0.800 20 S HN 0.402 nan 8.310 nan 0.000 0.484 21 G N 1.516 110.182 108.800 -0.224 0.000 2.744 21 G HA2 0.032 3.992 3.960 0.001 0.000 0.211 21 G HA3 0.032 3.992 3.960 0.001 0.000 0.211 21 G C 1.449 176.253 174.900 -0.159 0.000 1.143 21 G CA -0.004 44.978 45.100 -0.197 0.000 0.788 21 G HN 0.435 nan 8.290 nan 0.000 0.534 22 K N 0.601 120.917 120.400 -0.140 0.000 2.097 22 K HA -0.008 4.312 4.320 0.001 0.000 0.205 22 K C 0.717 177.262 176.600 -0.091 0.000 1.050 22 K CA 1.053 57.277 56.287 -0.105 0.000 0.938 22 K CB -0.004 32.450 32.500 -0.076 0.000 0.718 22 K HN 0.705 nan 8.250 nan 0.000 0.442 23 E N -1.783 118.360 120.200 -0.096 0.000 2.423 23 E HA 0.434 4.784 4.350 0.001 0.000 0.280 23 E C 0.102 176.654 176.600 -0.081 0.000 1.030 23 E CA -0.565 55.788 56.400 -0.079 0.000 0.812 23 E CB 1.122 30.787 29.700 -0.060 0.000 1.313 23 E HN 0.053 nan 8.360 nan 0.000 0.456 24 G N 1.804 110.566 108.800 -0.063 0.000 2.634 24 G HA2 -0.347 3.614 3.960 0.001 0.000 0.309 24 G HA3 -0.347 3.614 3.960 0.001 0.000 0.309 24 G C -0.207 174.656 174.900 -0.061 0.000 1.265 24 G CA 0.591 45.661 45.100 -0.050 0.000 0.998 24 G HN 0.827 nan 8.290 nan 0.000 0.551 25 D N 1.951 122.327 120.400 -0.039 0.000 2.434 25 D HA 0.457 5.097 4.640 0.001 0.000 0.252 25 D C 1.576 177.814 176.300 -0.103 0.000 1.185 25 D CA 1.176 55.158 54.000 -0.030 0.000 0.886 25 D CB 0.926 41.750 40.800 0.039 0.000 1.148 25 D HN 0.866 nan 8.370 nan 0.000 0.483 26 K N 3.372 123.632 120.400 -0.233 0.000 2.418 26 K HA -0.027 4.294 4.320 0.001 0.000 0.195 26 K C 1.167 177.434 176.600 -0.554 0.000 1.035 26 K CA 0.658 56.678 56.287 -0.445 0.000 1.003 26 K CB -0.363 31.767 32.500 -0.617 0.000 0.793 26 K HN 0.503 nan 8.250 nan 0.000 0.494 27 F N 0.473 120.474 119.950 0.084 0.000 2.668 27 F HA 0.401 4.928 4.527 0.000 0.000 0.301 27 F C 0.159 176.093 175.800 0.224 0.000 1.106 27 F CA -0.491 57.621 58.000 0.187 0.000 1.289 27 F CB 0.675 39.818 39.000 0.238 0.000 1.006 27 F HN -0.059 nan 8.300 nan 0.000 0.535 28 K N 0.541 121.032 120.400 0.152 0.000 2.508 28 K HA 0.607 4.928 4.320 0.001 0.000 0.260 28 K C -1.195 175.350 176.600 -0.091 0.000 0.949 28 K CA -0.792 55.576 56.287 0.134 0.000 0.834 28 K CB 2.985 35.575 32.500 0.151 0.000 1.365 28 K HN -0.087 nan 8.250 nan 0.000 0.437 29 L N 3.270 124.439 121.223 -0.089 0.000 2.275 29 L HA 0.283 4.624 4.340 0.001 0.000 0.288 29 L C 0.307 177.144 176.870 -0.055 0.000 1.046 29 L CA -0.747 54.007 54.840 -0.143 0.000 0.805 29 L CB 0.704 42.671 42.059 -0.154 0.000 1.193 29 L HN 0.718 nan 8.230 nan 0.000 0.426 30 N N 2.430 121.092 118.700 -0.064 0.000 2.443 30 N HA 0.167 4.907 4.740 0.001 0.000 0.294 30 N C 0.599 176.078 175.510 -0.051 0.000 1.289 30 N CA -0.532 52.492 53.050 -0.043 0.000 0.966 30 N CB 0.471 38.934 38.487 -0.040 0.000 1.122 30 N HN 0.267 nan 8.380 nan 0.000 0.569 31 K N -0.666 119.704 120.400 -0.049 0.000 2.057 31 K HA -0.104 4.216 4.320 0.001 0.000 0.206 31 K C 1.828 178.359 176.600 -0.115 0.000 1.050 31 K CA 1.273 57.521 56.287 -0.066 0.000 0.935 31 K CB -0.406 32.061 32.500 -0.055 0.000 0.715 31 K HN 0.621 nan 8.250 nan 0.000 0.439 32 S N 0.779 116.418 115.700 -0.102 0.000 2.371 32 S HA -0.105 4.365 4.470 0.001 0.000 0.224 32 S C 1.658 176.194 174.600 -0.107 0.000 1.029 32 S CA 1.161 59.291 58.200 -0.117 0.000 0.978 32 S CB 0.006 63.155 63.200 -0.084 0.000 0.833 32 S HN 0.299 nan 8.310 nan 0.000 0.466 33 E N 0.421 120.573 120.200 -0.080 0.000 2.072 33 E HA -0.099 4.251 4.350 0.001 0.000 0.191 33 E C 2.050 178.584 176.600 -0.111 0.000 0.985 33 E CA 1.223 57.588 56.400 -0.058 0.000 0.801 33 E CB -0.268 29.393 29.700 -0.066 0.000 0.750 33 E HN 0.423 nan 8.360 nan 0.000 0.452 34 L N 1.656 122.813 121.223 -0.110 0.000 2.046 34 L HA -0.190 4.150 4.340 0.001 0.000 0.208 34 L C 2.234 179.044 176.870 -0.100 0.000 1.077 34 L CA 1.820 56.603 54.840 -0.095 0.000 0.747 34 L CB -0.205 41.827 42.059 -0.046 0.000 0.896 34 L HN -0.097 nan 8.230 nan 0.000 0.432 35 K N -0.600 119.694 120.400 -0.176 0.000 2.063 35 K HA -0.263 4.058 4.320 0.001 0.000 0.208 35 K C 2.149 178.637 176.600 -0.185 0.000 1.048 35 K CA 1.952 58.049 56.287 -0.317 0.000 0.928 35 K CB -0.149 31.980 32.500 -0.618 0.000 0.713 35 K HN 0.487 nan 8.250 nan 0.000 0.442 36 E N 0.387 120.473 120.200 -0.190 0.000 2.047 36 E HA -0.173 4.177 4.350 0.001 0.000 0.191 36 E C 2.077 178.436 176.600 -0.401 0.000 0.987 36 E CA 0.892 57.184 56.400 -0.181 0.000 0.799 36 E CB -0.036 29.629 29.700 -0.059 0.000 0.752 36 E HN 0.316 nan 8.360 nan 0.000 0.449 37 L N 0.669 121.508 121.223 -0.640 0.000 1.989 37 L HA -0.223 4.118 4.340 0.001 0.000 0.211 37 L C 2.296 179.024 176.870 -0.236 0.000 1.071 37 L CA 1.280 55.652 54.840 -0.780 0.000 0.749 37 L CB -0.175 41.578 42.059 -0.509 0.000 0.890 37 L HN 0.215 nan 8.230 nan 0.000 0.431 38 L N -1.049 120.151 121.223 -0.038 0.000 2.083 38 L HA -0.228 4.112 4.340 0.001 0.000 0.209 38 L C 2.475 179.439 176.870 0.157 0.000 1.083 38 L CA 1.747 56.678 54.840 0.151 0.000 0.752 38 L CB -0.932 41.301 42.059 0.290 0.000 0.899 38 L HN 0.298 nan 8.230 nan 0.000 0.433 39 T N -0.851 113.768 114.554 0.109 0.000 2.812 39 T HA -0.131 4.219 4.350 0.001 0.000 0.264 39 T C 2.094 176.837 174.700 0.072 0.000 1.042 39 T CA 1.274 63.442 62.100 0.114 0.000 1.140 39 T CB -0.007 68.911 68.868 0.084 0.000 0.870 39 T HN 0.220 nan 8.240 nan 0.000 0.445 40 R N 0.410 120.926 120.500 0.027 0.000 2.140 40 R HA 0.136 4.476 4.340 0.001 0.000 0.213 40 R C 2.311 178.658 176.300 0.079 0.000 1.059 40 R CA 0.746 56.882 56.100 0.060 0.000 1.000 40 R CB 0.194 30.552 30.300 0.098 0.000 0.910 40 R HN 0.252 nan 8.270 nan 0.000 0.455 41 E N -0.354 119.881 120.200 0.059 0.000 2.340 41 E HA 0.126 4.477 4.350 0.001 0.000 0.198 41 E C 0.365 177.032 176.600 0.112 0.000 0.961 41 E CA 0.495 56.955 56.400 0.100 0.000 0.905 41 E CB 0.756 30.524 29.700 0.113 0.000 0.884 41 E HN 0.223 nan 8.360 nan 0.000 0.491 42 L N 2.653 123.954 121.223 0.131 0.000 2.960 42 L HA 0.200 4.541 4.340 0.001 0.000 0.274 42 L C -1.725 175.269 176.870 0.207 0.000 1.327 42 L CA -0.903 54.038 54.840 0.169 0.000 0.860 42 L CB 1.150 43.332 42.059 0.204 0.000 1.239 42 L HN -0.110 nan 8.230 nan 0.000 0.551 43 P HA -0.106 nan 4.420 nan 0.000 0.223 43 P C 1.375 178.733 177.300 0.096 0.000 1.151 43 P CA 0.981 64.151 63.100 0.117 0.000 0.787 43 P CB 0.338 32.088 31.700 0.083 0.000 0.788 44 S N -1.608 114.153 115.700 0.102 0.000 2.489 44 S HA -0.075 4.396 4.470 0.001 0.000 0.228 44 S C 1.831 176.490 174.600 0.097 0.000 0.995 44 S CA -0.040 58.203 58.200 0.072 0.000 0.934 44 S CB -1.465 61.766 63.200 0.051 0.000 0.771 44 S HN 0.014 nan 8.310 nan 0.000 0.522 45 F N 2.106 122.070 119.950 0.023 0.000 2.098 45 F HA 0.212 4.740 4.527 0.000 0.000 0.294 45 F C 1.964 177.778 175.800 0.024 0.000 1.107 45 F CA 1.030 59.049 58.000 0.032 0.000 1.234 45 F CB -0.382 38.660 39.000 0.070 0.000 1.002 45 F HN 0.149 nan 8.300 nan 0.000 0.472 46 L N -0.055 121.155 121.223 -0.022 0.000 2.056 46 L HA 0.093 4.433 4.340 0.001 0.000 0.207 46 L C 1.533 178.293 176.870 -0.184 0.000 1.078 46 L CA 1.253 56.000 54.840 -0.155 0.000 0.749 46 L CB -1.264 40.836 42.059 0.069 0.000 0.901 46 L HN 0.538 nan 8.230 nan 0.000 0.433 47 G N 0.159 108.910 108.800 -0.082 0.000 2.698 47 G HA2 -0.295 3.665 3.960 0.001 0.000 0.233 47 G HA3 -0.295 3.665 3.960 0.001 0.000 0.233 47 G C -0.481 174.398 174.900 -0.034 0.000 1.352 47 G CA -0.189 44.872 45.100 -0.065 0.000 0.879 47 G HN 0.292 nan 8.290 nan 0.000 0.567 48 K N 0.346 120.728 120.400 -0.029 0.000 2.221 48 K HA 0.751 5.071 4.320 0.001 0.000 0.243 48 K C 0.771 177.367 176.600 -0.007 0.000 0.968 48 K CA -0.445 55.841 56.287 -0.002 0.000 0.846 48 K CB 1.143 33.647 32.500 0.006 0.000 1.141 48 K HN 0.779 nan 8.250 nan 0.000 0.434 49 R N -0.894 119.620 120.500 0.023 0.000 3.531 49 R HA -0.125 4.215 4.340 0.001 0.000 0.280 49 R C -0.952 175.361 176.300 0.022 0.000 1.130 49 R CA 0.636 56.753 56.100 0.028 0.000 0.757 49 R CB -2.975 27.331 30.300 0.011 0.000 1.218 49 R HN 0.768 nan 8.270 nan 0.000 0.454 50 T N 2.131 116.703 114.554 0.028 0.000 2.784 50 T HA 0.131 4.481 4.350 0.001 0.000 0.291 50 T C 0.723 175.476 174.700 0.088 0.000 0.942 50 T CA -0.282 61.783 62.100 -0.057 0.000 1.161 50 T CB 0.600 69.269 68.868 -0.331 0.000 0.885 50 T HN 0.191 nan 8.240 nan 0.000 0.534 51 D N 2.371 122.790 120.400 0.032 0.000 2.363 51 D HA 0.036 4.676 4.640 0.001 0.000 0.240 51 D C 1.053 177.456 176.300 0.173 0.000 1.236 51 D CA -0.709 53.343 54.000 0.087 0.000 0.927 51 D CB 0.777 41.595 40.800 0.031 0.000 1.150 51 D HN 0.350 nan 8.370 nan 0.000 0.458 52 E N -0.133 120.158 120.200 0.150 0.000 2.204 52 E HA -0.067 4.283 4.350 0.001 0.000 0.194 52 E C 1.846 178.534 176.600 0.146 0.000 0.989 52 E CA 1.414 57.917 56.400 0.172 0.000 0.824 52 E CB -0.392 29.360 29.700 0.087 0.000 0.756 52 E HN 0.554 nan 8.360 nan 0.000 0.477 53 A N 0.110 122.978 122.820 0.081 0.000 1.970 53 A HA 0.132 4.452 4.320 0.001 0.000 0.216 53 A C 2.291 179.892 177.584 0.028 0.000 1.170 53 A CA 1.306 53.372 52.037 0.048 0.000 0.645 53 A CB -0.498 18.516 19.000 0.023 0.000 0.816 53 A HN 0.300 nan 8.150 nan 0.000 0.447 54 A N -0.941 121.875 122.820 -0.007 0.000 1.898 54 A HA 0.032 4.352 4.320 0.001 0.000 0.216 54 A C 1.885 179.408 177.584 -0.103 0.000 1.181 54 A CA 1.375 53.356 52.037 -0.093 0.000 0.620 54 A CB -0.700 18.186 19.000 -0.191 0.000 0.819 54 A HN 0.423 nan 8.150 nan 0.000 0.442 55 F N -0.143 119.801 119.950 -0.008 0.000 2.186 55 F HA -0.146 4.382 4.527 0.000 0.000 0.299 55 F C 2.709 178.502 175.800 -0.013 0.000 1.090 55 F CA 1.623 59.617 58.000 -0.009 0.000 1.307 55 F CB -0.196 38.797 39.000 -0.012 0.000 1.019 55 F HN 0.174 nan 8.300 nan 0.000 0.489 56 Q N 0.364 120.266 119.800 0.171 0.000 2.124 56 Q HA -0.196 4.144 4.340 0.001 0.000 0.202 56 Q C 2.217 178.251 176.000 0.056 0.000 0.977 56 Q CA 1.308 57.166 55.803 0.092 0.000 0.850 56 Q CB -0.303 28.474 28.738 0.065 0.000 0.901 56 Q HN 0.299 nan 8.270 nan 0.000 0.429 57 K N 0.266 120.688 120.400 0.036 0.000 2.025 57 K HA -0.048 4.272 4.320 0.001 0.000 0.207 57 K C 2.160 178.771 176.600 0.018 0.000 1.049 57 K CA 0.730 57.027 56.287 0.017 0.000 0.933 57 K CB -0.365 32.135 32.500 -0.000 0.000 0.714 57 K HN 0.106 nan 8.250 nan 0.000 0.438 58 L N 0.204 121.434 121.223 0.012 0.000 1.990 58 L HA -0.263 4.078 4.340 0.001 0.000 0.213 58 L C 2.563 179.430 176.870 -0.004 0.000 1.072 58 L CA 1.844 56.688 54.840 0.006 0.000 0.755 58 L CB -0.429 41.630 42.059 0.001 0.000 0.889 58 L HN 0.403 nan 8.230 nan 0.000 0.432 59 M N -0.398 119.224 119.600 0.036 0.000 2.108 59 M HA -0.204 4.276 4.480 0.001 0.000 0.261 59 M C 2.477 178.784 176.300 0.011 0.000 1.066 59 M CA 2.413 57.726 55.300 0.022 0.000 1.107 59 M CB -0.494 32.135 32.600 0.047 0.000 1.356 59 M HN 0.281 nan 8.290 nan 0.000 0.406 60 S N -0.500 115.212 115.700 0.020 0.000 2.428 60 S HA -0.083 4.387 4.470 0.001 0.000 0.230 60 S C 1.799 176.408 174.600 0.016 0.000 1.014 60 S CA 1.313 59.524 58.200 0.018 0.000 0.957 60 S CB -0.962 62.250 63.200 0.021 0.000 0.784 60 S HN 0.733 nan 8.310 nan 0.000 0.499 61 N N 1.225 119.932 118.700 0.013 0.000 2.188 61 N HA 0.052 4.792 4.740 0.001 0.000 0.184 61 N C 1.703 177.219 175.510 0.011 0.000 1.018 61 N CA 1.525 54.585 53.050 0.017 0.000 0.858 61 N CB -0.221 38.283 38.487 0.029 0.000 0.989 61 N HN 0.450 nan 8.380 nan 0.000 0.426 62 L N 0.291 121.502 121.223 -0.021 0.000 2.240 62 L HA -0.029 4.311 4.340 0.001 0.000 0.211 62 L C 0.727 177.603 176.870 0.010 0.000 1.106 62 L CA 0.567 55.390 54.840 -0.028 0.000 0.793 62 L CB -0.400 41.586 42.059 -0.121 0.000 0.927 62 L HN -0.024 nan 8.230 nan 0.000 0.446 63 D N 0.266 120.674 120.400 0.014 0.000 2.767 63 D HA 0.020 4.660 4.640 0.001 0.000 0.231 63 D C 1.405 177.722 176.300 0.028 0.000 1.105 63 D CA 0.095 54.111 54.000 0.028 0.000 1.024 63 D CB 0.364 41.180 40.800 0.027 0.000 1.123 63 D HN -0.057 nan 8.370 nan 0.000 0.470 64 S N 1.383 117.101 115.700 0.029 0.000 2.372 64 S HA -0.249 4.222 4.470 0.001 0.000 0.227 64 S C 1.567 176.183 174.600 0.027 0.000 1.044 64 S CA 1.539 59.755 58.200 0.027 0.000 1.050 64 S CB -0.241 62.974 63.200 0.026 0.000 0.901 64 S HN 0.705 nan 8.310 nan 0.000 0.447 65 N N 0.402 119.120 118.700 0.031 0.000 2.314 65 N HA 0.038 4.778 4.740 0.001 0.000 0.200 65 N C -0.083 175.445 175.510 0.029 0.000 1.135 65 N CA 0.064 53.132 53.050 0.030 0.000 0.835 65 N CB -0.488 38.020 38.487 0.034 0.000 0.989 65 N HN 0.298 nan 8.380 nan 0.000 0.478 66 R N -0.087 120.430 120.500 0.028 0.000 3.758 66 R HA -0.143 4.197 4.340 0.001 0.000 0.299 66 R C -0.619 175.697 176.300 0.026 0.000 1.182 66 R CA 1.184 57.299 56.100 0.025 0.000 0.809 66 R CB -1.959 28.354 30.300 0.021 0.000 1.249 66 R HN 0.525 nan 8.270 nan 0.000 0.497 67 D N -0.087 120.332 120.400 0.032 0.000 2.342 67 D HA -0.002 4.638 4.640 0.001 0.000 0.221 67 D C 0.140 176.459 176.300 0.031 0.000 1.101 67 D CA -0.169 53.850 54.000 0.033 0.000 0.837 67 D CB -0.002 40.822 40.800 0.040 0.000 0.938 67 D HN 0.313 nan 8.370 nan 0.000 0.508 68 N N -0.099 118.617 118.700 0.028 0.000 2.878 68 N HA -0.177 4.564 4.740 0.001 0.000 0.247 68 N C -0.652 174.872 175.510 0.024 0.000 1.021 68 N CA 0.980 54.044 53.050 0.023 0.000 0.873 68 N CB -1.413 37.084 38.487 0.017 0.000 1.128 68 N HN 0.570 nan 8.380 nan 0.000 0.571 69 E N -0.836 119.385 120.200 0.036 0.000 2.433 69 E HA 0.547 4.897 4.350 0.001 0.000 0.278 69 E C -0.928 175.715 176.600 0.071 0.000 0.976 69 E CA -0.812 55.614 56.400 0.044 0.000 0.793 69 E CB 2.489 32.217 29.700 0.048 0.000 1.311 69 E HN -0.084 nan 8.360 nan 0.000 0.460 70 V N 2.626 122.594 119.914 0.091 0.000 2.370 70 V HA 0.208 4.329 4.120 0.001 0.000 0.279 70 V C -0.270 175.992 176.094 0.280 0.000 1.029 70 V CA -0.523 61.868 62.300 0.150 0.000 0.870 70 V CB 0.965 32.874 31.823 0.144 0.000 0.984 70 V HN 0.676 nan 8.190 nan 0.000 0.451 71 D N 3.041 123.590 120.400 0.249 0.000 2.478 71 D HA 0.169 4.810 4.640 0.001 0.000 0.263 71 D C 0.883 177.236 176.300 0.089 0.000 1.153 71 D CA -0.883 53.294 54.000 0.295 0.000 1.038 71 D CB 0.805 41.719 40.800 0.190 0.000 1.120 71 D HN 0.260 nan 8.370 nan 0.000 0.564 72 F N -0.306 119.445 119.950 -0.331 0.000 2.171 72 F HA -0.123 4.404 4.527 0.000 0.000 0.300 72 F C 2.402 178.052 175.800 -0.250 0.000 1.090 72 F CA 1.924 59.427 58.000 -0.828 0.000 1.293 72 F CB -0.034 38.523 39.000 -0.739 0.000 1.013 72 F HN 0.509 nan 8.300 nan 0.000 0.486 73 Q N 0.293 120.034 119.800 -0.097 0.000 2.079 73 Q HA -0.223 4.118 4.340 0.001 0.000 0.200 73 Q C 2.015 177.947 176.000 -0.114 0.000 0.974 73 Q CA 1.984 57.733 55.803 -0.091 0.000 0.840 73 Q CB -0.267 28.486 28.738 0.025 0.000 0.898 73 Q HN 0.559 nan 8.270 nan 0.000 0.430 74 E N -0.450 119.728 120.200 -0.037 0.000 2.118 74 E HA -0.231 4.119 4.350 0.001 0.000 0.195 74 E C 1.690 178.308 176.600 0.030 0.000 0.992 74 E CA 1.400 57.807 56.400 0.011 0.000 0.804 74 E CB -0.241 29.494 29.700 0.060 0.000 0.741 74 E HN 0.497 nan 8.360 nan 0.000 0.458 75 Y N 0.255 120.457 120.300 -0.163 0.000 2.314 75 Y HA -0.191 4.359 4.550 0.000 0.000 0.293 75 Y C 2.029 177.803 175.900 -0.210 0.000 1.129 75 Y CA 0.874 58.905 58.100 -0.115 0.000 1.201 75 Y CB -0.254 38.125 38.460 -0.136 0.000 0.999 75 Y HN 0.037 nan 8.280 nan 0.000 0.541 76 C N -0.768 118.263 119.300 -0.448 0.000 2.446 76 C HA -0.132 4.329 4.460 0.001 0.000 0.277 76 C C 2.761 177.582 174.990 -0.282 0.000 1.275 76 C CA 1.097 59.837 59.018 -0.464 0.000 1.727 76 C CB -1.149 26.346 27.740 -0.408 0.000 2.010 76 C HN 0.506 nan 8.230 nan 0.000 0.486 77 V N 0.600 120.417 119.914 -0.162 0.000 2.295 77 V HA -0.239 3.881 4.120 0.001 0.000 0.246 77 V C 2.114 178.172 176.094 -0.060 0.000 1.049 77 V CA 2.396 64.646 62.300 -0.083 0.000 1.024 77 V CB -0.881 30.925 31.823 -0.028 0.000 0.648 77 V HN 0.520 nan 8.190 nan 0.000 0.447 78 F N 0.570 120.400 119.950 -0.199 0.000 2.095 78 F HA -0.212 4.315 4.527 0.001 0.000 0.298 78 F C 2.078 177.699 175.800 -0.298 0.000 1.104 78 F CA 1.713 59.579 58.000 -0.223 0.000 1.232 78 F CB -0.469 38.405 39.000 -0.210 0.000 0.987 78 F HN 0.027 nan 8.300 nan 0.000 0.475 79 L N -0.681 120.211 121.223 -0.551 0.000 2.083 79 L HA -0.231 4.109 4.340 0.001 0.000 0.209 79 L C 2.490 179.109 176.870 -0.417 0.000 1.083 79 L CA 1.436 55.904 54.840 -0.621 0.000 0.752 79 L CB -0.982 40.733 42.059 -0.574 0.000 0.899 79 L HN 0.113 nan 8.230 nan 0.000 0.433 80 S N -0.940 114.584 115.700 -0.293 0.000 2.382 80 S HA -0.176 4.294 4.470 0.001 0.000 0.228 80 S C 2.181 176.675 174.600 -0.177 0.000 1.027 80 S CA 1.240 59.324 58.200 -0.194 0.000 0.991 80 S CB -0.407 62.712 63.200 -0.134 0.000 0.823 80 S HN 0.445 nan 8.310 nan 0.000 0.469 81 C N 1.699 120.881 119.300 -0.196 0.000 2.393 81 C HA -0.104 4.356 4.460 0.001 0.000 0.276 81 C C 2.461 177.336 174.990 -0.191 0.000 1.215 81 C CA 0.603 59.530 59.018 -0.153 0.000 1.743 81 C CB -1.414 26.258 27.740 -0.112 0.000 2.044 81 C HN 0.565 nan 8.230 nan 0.000 0.464 82 I N 1.407 121.757 120.570 -0.368 0.000 2.151 82 I HA -0.275 3.896 4.170 0.001 0.000 0.243 82 I C 2.771 178.792 176.117 -0.160 0.000 1.080 82 I CA 1.836 62.953 61.300 -0.305 0.000 1.339 82 I CB -0.740 36.961 38.000 -0.499 0.000 1.039 82 I HN 0.328 nan 8.210 nan 0.000 0.409 83 A N 0.619 123.337 122.820 -0.171 0.000 1.908 83 A HA -0.228 4.093 4.320 0.001 0.000 0.218 83 A C 2.362 179.920 177.584 -0.044 0.000 1.181 83 A CA 1.616 53.596 52.037 -0.095 0.000 0.627 83 A CB -0.458 18.476 19.000 -0.111 0.000 0.818 83 A HN 0.300 nan 8.150 nan 0.000 0.445 84 M N -1.049 118.518 119.600 -0.054 0.000 2.086 84 M HA -0.105 4.375 4.480 0.001 0.000 0.261 84 M C 2.204 178.508 176.300 0.007 0.000 1.067 84 M CA 1.371 56.657 55.300 -0.023 0.000 1.116 84 M CB -1.120 31.465 32.600 -0.025 0.000 1.348 84 M HN 0.360 nan 8.290 nan 0.000 0.407 85 M N -0.556 119.054 119.600 0.018 0.000 2.159 85 M HA -0.183 4.297 4.480 0.001 0.000 0.263 85 M C 2.435 178.781 176.300 0.078 0.000 1.063 85 M CA 1.310 56.650 55.300 0.067 0.000 1.110 85 M CB -1.797 30.859 32.600 0.093 0.000 1.374 85 M HN 0.343 nan 8.290 nan 0.000 0.411 86 C N 0.591 119.934 119.300 0.073 0.000 2.425 86 C HA -0.146 4.315 4.460 0.001 0.000 0.277 86 C C 2.543 177.673 174.990 0.234 0.000 1.280 86 C CA 1.272 60.372 59.018 0.136 0.000 1.744 86 C CB -1.686 26.138 27.740 0.141 0.000 1.989 86 C HN 0.643 nan 8.230 nan 0.000 0.491 87 N N 1.125 119.918 118.700 0.155 0.000 2.223 87 N HA -0.132 4.608 4.740 0.001 0.000 0.185 87 N C 1.652 177.203 175.510 0.068 0.000 1.016 87 N CA 1.284 54.432 53.050 0.163 0.000 0.863 87 N CB -0.211 38.298 38.487 0.037 0.000 0.983 87 N HN 0.431 nan 8.380 nan 0.000 0.429 88 E N -0.224 119.932 120.200 -0.073 0.000 2.153 88 E HA -0.175 4.175 4.350 0.001 0.000 0.194 88 E C 1.597 177.739 176.600 -0.763 0.000 0.988 88 E CA 0.501 56.710 56.400 -0.319 0.000 0.811 88 E CB -0.561 28.985 29.700 -0.256 0.000 0.746 88 E HN 0.552 nan 8.360 nan 0.000 0.466 89 F N 0.861 120.329 119.950 -0.804 0.000 2.102 89 F HA -0.200 4.327 4.527 0.000 0.000 0.298 89 F C 2.020 177.496 175.800 -0.540 0.000 1.105 89 F CA 1.313 58.786 58.000 -0.878 0.000 1.239 89 F CB -0.483 38.233 39.000 -0.473 0.000 0.991 89 F HN -0.123 nan 8.300 nan 0.000 0.474 90 F N 1.085 120.850 119.950 -0.307 0.000 2.216 90 F HA -0.132 4.395 4.527 0.000 0.000 0.300 90 F C 2.245 177.848 175.800 -0.328 0.000 1.085 90 F CA 1.604 59.415 58.000 -0.316 0.000 1.326 90 F CB -0.594 38.357 39.000 -0.082 0.000 1.027 90 F HN 0.082 nan 8.300 nan 0.000 0.497 91 E N -0.317 119.801 120.200 -0.137 0.000 2.511 91 E HA 0.082 4.432 4.350 0.001 0.000 0.196 91 E C 1.570 178.045 176.600 -0.207 0.000 1.066 91 E CA 0.475 56.789 56.400 -0.144 0.000 0.871 91 E CB -0.214 29.423 29.700 -0.105 0.000 0.863 91 E HN 0.429 nan 8.360 nan 0.000 0.520 92 G N 1.467 110.049 108.800 -0.363 0.000 2.182 92 G HA2 -0.307 3.653 3.960 0.001 0.000 0.248 92 G HA3 -0.307 3.653 3.960 0.001 0.000 0.248 92 G C 0.111 174.990 174.900 -0.035 0.000 1.042 92 G CA -0.098 44.852 45.100 -0.251 0.000 0.775 92 G HN 0.310 nan 8.290 nan 0.000 0.501 93 F N -1.434 118.475 119.950 -0.069 0.000 2.667 93 F HA -0.163 4.364 4.527 0.000 0.000 0.250 93 F C 0.151 175.940 175.800 -0.018 0.000 1.029 93 F CA 0.110 58.098 58.000 -0.020 0.000 0.944 93 F CB -1.837 37.161 39.000 -0.004 0.000 0.994 93 F HN 0.445 nan 8.300 nan 0.000 0.842 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 63.124 63.100 0.040 0.000 0.800 94 P CB 0.000 31.703 31.700 0.005 0.000 0.726