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_R 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 0.000 177.590 177.584 0.011 0.000 1.274 2 A CA 0.000 52.043 52.037 0.010 0.000 0.836 2 A CB 0.000 19.007 19.000 0.011 0.000 0.831 3 C N 0.096 119.402 119.300 0.009 0.000 4.067 3 C HA -0.108 4.350 4.460 -0.002 0.000 0.305 3 C C -0.329 174.669 174.990 0.013 0.000 1.305 3 C CA 0.070 59.094 59.018 0.009 0.000 2.111 3 C CB -2.340 25.405 27.740 0.010 0.000 1.339 3 C HN 0.622 nan 8.230 nan 0.000 0.668 4 P HA -0.184 nan 4.420 nan 0.000 0.217 4 P C 1.555 178.865 177.300 0.016 0.000 1.148 4 P CA 1.380 64.490 63.100 0.016 0.000 0.834 4 P CB 0.149 31.857 31.700 0.013 0.000 0.783 5 L N 0.299 121.529 121.223 0.011 0.000 2.044 5 L HA -0.076 4.263 4.340 -0.002 0.000 0.205 5 L C 2.332 179.213 176.870 0.018 0.000 1.075 5 L CA 1.828 56.674 54.840 0.010 0.000 0.747 5 L CB -1.261 40.798 42.059 0.001 0.000 0.903 5 L HN -0.121 nan 8.230 nan 0.000 0.435 6 E N -0.654 119.556 120.200 0.018 0.000 2.077 6 E HA -0.244 4.105 4.350 -0.002 0.000 0.193 6 E C 2.047 178.667 176.600 0.033 0.000 0.989 6 E CA 0.982 57.397 56.400 0.024 0.000 0.800 6 E CB -0.146 29.566 29.700 0.019 0.000 0.746 6 E HN 0.280 nan 8.360 nan 0.000 0.452 7 K N 0.736 121.155 120.400 0.032 0.000 2.148 7 K HA -0.085 4.233 4.320 -0.002 0.000 0.204 7 K C 1.981 178.611 176.600 0.049 0.000 1.050 7 K CA 0.954 57.265 56.287 0.039 0.000 0.942 7 K CB -0.041 32.479 32.500 0.033 0.000 0.724 7 K HN 0.072 nan 8.250 nan 0.000 0.446 8 A N 1.223 124.068 122.820 0.043 0.000 1.902 8 A HA -0.115 4.203 4.320 -0.002 0.000 0.217 8 A C 2.259 179.882 177.584 0.065 0.000 1.181 8 A CA 1.087 53.153 52.037 0.048 0.000 0.623 8 A CB -0.493 18.526 19.000 0.031 0.000 0.818 8 A HN 0.273 nan 8.150 nan 0.000 0.443 9 L N -0.483 120.777 121.223 0.062 0.000 2.083 9 L HA -0.189 4.150 4.340 -0.002 0.000 0.209 9 L C 2.418 179.357 176.870 0.115 0.000 1.083 9 L CA 1.580 56.470 54.840 0.083 0.000 0.752 9 L CB -0.507 41.591 42.059 0.064 0.000 0.899 9 L HN 0.425 nan 8.230 nan 0.000 0.433 10 D N -0.112 120.345 120.400 0.095 0.000 2.104 10 D HA -0.164 4.474 4.640 -0.002 0.000 0.194 10 D C 2.114 178.495 176.300 0.135 0.000 0.994 10 D CA 1.356 55.416 54.000 0.102 0.000 0.830 10 D CB 0.052 40.895 40.800 0.071 0.000 0.959 10 D HN 0.041 nan 8.370 nan 0.000 0.452 11 V N 0.792 120.782 119.914 0.128 0.000 2.307 11 V HA -0.222 3.896 4.120 -0.002 0.000 0.245 11 V C 2.622 178.846 176.094 0.216 0.000 1.045 11 V CA 1.633 64.023 62.300 0.150 0.000 1.024 11 V CB -0.567 31.327 31.823 0.120 0.000 0.651 11 V HN 0.340 nan 8.190 nan 0.000 0.449 12 M N 0.048 119.775 119.600 0.211 0.000 2.151 12 M HA -0.233 4.246 4.480 -0.002 0.000 0.256 12 M C 2.123 178.697 176.300 0.456 0.000 1.072 12 M CA 2.313 57.782 55.300 0.282 0.000 1.090 12 M CB -0.594 32.115 32.600 0.182 0.000 1.294 12 M HN 0.280 nan 8.290 nan 0.000 0.415 13 V N -0.821 119.331 119.914 0.397 0.000 2.323 13 V HA -0.193 3.926 4.120 -0.002 0.000 0.244 13 V C 2.375 178.731 176.094 0.437 0.000 1.041 13 V CA 1.859 64.445 62.300 0.476 0.000 1.025 13 V CB -0.855 31.149 31.823 0.302 0.000 0.656 13 V HN 0.471 nan 8.190 nan 0.000 0.451 14 S N 0.071 115.954 115.700 0.304 0.000 2.383 14 S HA -0.217 4.251 4.470 -0.002 0.000 0.229 14 S C 2.071 176.829 174.600 0.264 0.000 1.030 14 S CA 2.052 60.405 58.200 0.254 0.000 1.002 14 S CB -0.428 62.867 63.200 0.158 0.000 0.829 14 S HN 0.700 nan 8.310 nan 0.000 0.467 15 T N 1.618 116.348 114.554 0.294 0.000 2.777 15 T HA -0.031 4.317 4.350 -0.002 0.000 0.266 15 T C 1.396 176.266 174.700 0.283 0.000 1.040 15 T CA 0.995 63.275 62.100 0.300 0.000 1.141 15 T CB -0.450 68.624 68.868 0.344 0.000 0.868 15 T HN 0.413 nan 8.240 nan 0.000 0.444 16 F N 2.065 122.022 119.950 0.011 0.000 2.063 16 F HA -0.279 4.247 4.527 -0.001 0.000 0.298 16 F C 2.486 178.181 175.800 -0.174 0.000 1.109 16 F CA 1.734 59.537 58.000 -0.328 0.000 1.212 16 F CB -0.357 38.340 39.000 -0.505 0.000 0.973 16 F HN 0.294 nan 8.300 nan 0.000 0.480 17 H N -0.174 118.981 119.070 0.141 0.000 2.436 17 H HA -0.083 4.471 4.556 -0.002 0.000 0.294 17 H C 2.288 177.549 175.328 -0.111 0.000 1.048 17 H CA 1.276 57.340 56.048 0.026 0.000 1.353 17 H CB -0.369 29.473 29.762 0.134 0.000 1.414 17 H HN 0.339 nan 8.280 nan 0.000 0.536 18 K N 0.523 120.899 120.400 -0.039 0.000 2.127 18 K HA -0.216 4.103 4.320 -0.002 0.000 0.208 18 K C 1.242 177.548 176.600 -0.489 0.000 1.047 18 K CA 1.735 57.849 56.287 -0.287 0.000 0.927 18 K CB 0.052 32.314 32.500 -0.397 0.000 0.716 18 K HN 0.236 nan 8.250 nan 0.000 0.450 19 Y N -0.703 119.484 120.300 -0.188 0.000 2.464 19 Y HA -0.001 4.548 4.550 -0.002 0.000 0.288 19 Y C 2.686 178.407 175.900 -0.298 0.000 1.133 19 Y CA 0.729 58.695 58.100 -0.223 0.000 1.223 19 Y CB -0.105 38.222 38.460 -0.223 0.000 1.187 19 Y HN 0.164 nan 8.280 nan 0.000 0.539 20 S N -0.466 115.018 115.700 -0.360 0.000 2.399 20 S HA -0.093 4.376 4.470 -0.002 0.000 0.231 20 S C 2.096 176.552 174.600 -0.241 0.000 1.022 20 S CA 1.174 59.108 58.200 -0.443 0.000 0.983 20 S CB -0.947 61.700 63.200 -0.921 0.000 0.803 20 S HN 0.398 nan 8.310 nan 0.000 0.480 21 G N 0.804 109.494 108.800 -0.183 0.000 2.920 21 G HA2 0.107 4.066 3.960 -0.002 0.000 0.208 21 G HA3 0.107 4.066 3.960 -0.002 0.000 0.208 21 G C 1.362 176.175 174.900 -0.144 0.000 1.159 21 G CA -0.112 44.891 45.100 -0.162 0.000 0.784 21 G HN 0.503 nan 8.290 nan 0.000 0.535 22 K N -0.057 120.265 120.400 -0.131 0.000 2.103 22 K HA 0.045 4.363 4.320 -0.002 0.000 0.204 22 K C 0.272 176.818 176.600 -0.089 0.000 1.052 22 K CA 0.839 57.065 56.287 -0.103 0.000 0.945 22 K CB 0.132 32.583 32.500 -0.082 0.000 0.722 22 K HN 0.396 nan 8.250 nan 0.000 0.443 23 E N -1.349 118.795 120.200 -0.093 0.000 2.366 23 E HA 0.337 4.686 4.350 -0.002 0.000 0.278 23 E C -0.207 176.345 176.600 -0.081 0.000 0.923 23 E CA -0.421 55.933 56.400 -0.076 0.000 0.761 23 E CB 2.104 31.768 29.700 -0.061 0.000 1.231 23 E HN 0.172 nan 8.360 nan 0.000 0.443 24 G N 2.776 111.535 108.800 -0.067 0.000 2.634 24 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.309 24 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.309 24 G C -0.113 174.740 174.900 -0.079 0.000 1.265 24 G CA 0.441 45.506 45.100 -0.057 0.000 0.998 24 G HN 0.696 nan 8.290 nan 0.000 0.551 25 D N 1.332 121.697 120.400 -0.058 0.000 2.434 25 D HA 0.202 4.841 4.640 -0.002 0.000 0.252 25 D C 1.609 177.816 176.300 -0.156 0.000 1.185 25 D CA 0.222 54.183 54.000 -0.065 0.000 0.886 25 D CB 0.736 41.549 40.800 0.022 0.000 1.148 25 D HN 0.459 nan 8.370 nan 0.000 0.483 26 K N 2.611 122.795 120.400 -0.360 0.000 2.439 26 K HA -0.050 4.269 4.320 -0.002 0.000 0.197 26 K C 0.607 176.925 176.600 -0.469 0.000 1.041 26 K CA 0.760 56.728 56.287 -0.532 0.000 0.970 26 K CB 0.145 32.148 32.500 -0.828 0.000 0.773 26 K HN 0.372 nan 8.250 nan 0.000 0.479 27 F N 0.776 120.796 119.950 0.117 0.000 2.668 27 F HA 0.339 4.866 4.527 -0.001 0.000 0.301 27 F C -0.215 175.758 175.800 0.288 0.000 1.106 27 F CA -0.498 57.651 58.000 0.248 0.000 1.289 27 F CB 0.329 39.477 39.000 0.247 0.000 1.006 27 F HN -0.302 nan 8.300 nan 0.000 0.535 28 K N 0.447 120.969 120.400 0.203 0.000 2.502 28 K HA 0.609 4.927 4.320 -0.002 0.000 0.257 28 K C -1.246 175.328 176.600 -0.043 0.000 0.938 28 K CA -0.725 55.672 56.287 0.182 0.000 0.819 28 K CB 2.837 35.432 32.500 0.159 0.000 1.333 28 K HN -0.092 nan 8.250 nan 0.000 0.434 29 L N 3.574 124.770 121.223 -0.045 0.000 2.257 29 L HA 0.298 4.637 4.340 -0.002 0.000 0.290 29 L C 0.236 177.080 176.870 -0.042 0.000 1.044 29 L CA -0.834 53.938 54.840 -0.113 0.000 0.810 29 L CB 0.361 42.341 42.059 -0.131 0.000 1.193 29 L HN 0.666 nan 8.230 nan 0.000 0.425 30 N N 2.367 121.034 118.700 -0.056 0.000 2.364 30 N HA 0.253 4.992 4.740 -0.002 0.000 0.264 30 N C 1.012 176.489 175.510 -0.054 0.000 1.263 30 N CA 0.019 53.045 53.050 -0.040 0.000 0.959 30 N CB 0.408 38.872 38.487 -0.039 0.000 1.204 30 N HN 0.366 nan 8.380 nan 0.000 0.550 31 K N -0.000 120.370 120.400 -0.050 0.000 2.074 31 K HA -0.138 4.180 4.320 -0.002 0.000 0.209 31 K C 2.165 178.691 176.600 -0.124 0.000 1.048 31 K CA 2.298 58.544 56.287 -0.069 0.000 0.926 31 K CB -1.567 30.901 32.500 -0.053 0.000 0.713 31 K HN 0.635 nan 8.250 nan 0.000 0.444 32 S N 0.545 116.179 115.700 -0.111 0.000 2.383 32 S HA -0.111 4.358 4.470 -0.002 0.000 0.227 32 S C 2.088 176.617 174.600 -0.119 0.000 1.026 32 S CA 1.433 59.558 58.200 -0.126 0.000 0.981 32 S CB -0.083 63.066 63.200 -0.085 0.000 0.818 32 S HN 0.748 nan 8.310 nan 0.000 0.472 33 E N 0.658 120.803 120.200 -0.092 0.000 2.112 33 E HA -0.032 4.317 4.350 -0.002 0.000 0.190 33 E C 2.061 178.580 176.600 -0.135 0.000 0.979 33 E CA 0.598 56.957 56.400 -0.069 0.000 0.814 33 E CB -0.183 29.475 29.700 -0.070 0.000 0.762 33 E HN 0.268 nan 8.360 nan 0.000 0.460 34 L N 1.885 123.028 121.223 -0.133 0.000 2.056 34 L HA -0.159 4.180 4.340 -0.002 0.000 0.207 34 L C 2.203 178.988 176.870 -0.143 0.000 1.078 34 L CA 1.842 56.610 54.840 -0.121 0.000 0.749 34 L CB -0.240 41.782 42.059 -0.061 0.000 0.901 34 L HN -0.100 nan 8.230 nan 0.000 0.433 35 K N -0.438 119.825 120.400 -0.229 0.000 2.097 35 K HA -0.206 4.112 4.320 -0.002 0.000 0.206 35 K C 1.910 178.362 176.600 -0.247 0.000 1.049 35 K CA 1.773 57.826 56.287 -0.390 0.000 0.933 35 K CB -0.159 31.873 32.500 -0.780 0.000 0.717 35 K HN 0.518 nan 8.250 nan 0.000 0.442 36 E N 0.928 120.992 120.200 -0.227 0.000 2.077 36 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 36 E C 2.122 178.471 176.600 -0.418 0.000 0.989 36 E CA 1.181 57.460 56.400 -0.201 0.000 0.800 36 E CB -0.121 29.550 29.700 -0.048 0.000 0.746 36 E HN 0.313 nan 8.360 nan 0.000 0.452 37 L N 0.874 121.705 121.223 -0.654 0.000 1.989 37 L HA -0.228 4.111 4.340 -0.002 0.000 0.211 37 L C 2.290 179.016 176.870 -0.239 0.000 1.071 37 L CA 1.248 55.622 54.840 -0.777 0.000 0.749 37 L CB -0.120 41.623 42.059 -0.528 0.000 0.890 37 L HN 0.162 nan 8.230 nan 0.000 0.431 38 L N -1.041 120.153 121.223 -0.049 0.000 2.046 38 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 38 L C 2.458 179.419 176.870 0.151 0.000 1.077 38 L CA 1.737 56.663 54.840 0.144 0.000 0.747 38 L CB -0.928 41.301 42.059 0.283 0.000 0.896 38 L HN 0.287 nan 8.230 nan 0.000 0.432 39 T N -0.966 113.653 114.554 0.108 0.000 2.812 39 T HA -0.129 4.219 4.350 -0.002 0.000 0.264 39 T C 2.096 176.839 174.700 0.071 0.000 1.042 39 T CA 1.174 63.342 62.100 0.113 0.000 1.140 39 T CB -0.059 68.866 68.868 0.095 0.000 0.870 39 T HN 0.206 nan 8.240 nan 0.000 0.445 40 R N 0.452 120.967 120.500 0.024 0.000 2.127 40 R HA 0.115 4.454 4.340 -0.002 0.000 0.217 40 R C 2.206 178.554 176.300 0.080 0.000 1.074 40 R CA 0.804 56.939 56.100 0.057 0.000 0.991 40 R CB 0.217 30.570 30.300 0.089 0.000 0.895 40 R HN 0.270 nan 8.270 nan 0.000 0.450 41 E N -0.692 119.544 120.200 0.060 0.000 2.434 41 E HA 0.143 4.492 4.350 -0.002 0.000 0.207 41 E C 0.163 176.833 176.600 0.117 0.000 0.929 41 E CA 0.340 56.801 56.400 0.102 0.000 1.001 41 E CB 0.955 30.729 29.700 0.122 0.000 1.016 41 E HN 0.202 nan 8.360 nan 0.000 0.502 42 L N 2.619 123.924 121.223 0.135 0.000 2.913 42 L HA 0.212 4.551 4.340 -0.002 0.000 0.283 42 L C -1.814 175.181 176.870 0.207 0.000 1.336 42 L CA -0.904 54.044 54.840 0.179 0.000 0.815 42 L CB 1.427 43.626 42.059 0.234 0.000 1.188 42 L HN -0.128 nan 8.230 nan 0.000 0.551 43 P HA -0.019 nan 4.420 nan 0.000 0.225 43 P C 1.280 178.638 177.300 0.096 0.000 1.156 43 P CA 0.799 63.967 63.100 0.114 0.000 0.787 43 P CB 0.537 32.285 31.700 0.081 0.000 0.802 44 S N -0.338 115.427 115.700 0.109 0.000 2.383 44 S HA -0.104 4.364 4.470 -0.002 0.000 0.227 44 S C 1.579 176.246 174.600 0.112 0.000 1.026 44 S CA 0.772 59.023 58.200 0.084 0.000 0.981 44 S CB -1.069 62.175 63.200 0.072 0.000 0.818 44 S HN 0.141 nan 8.310 nan 0.000 0.472 45 F N 2.065 122.033 119.950 0.029 0.000 2.163 45 F HA 0.089 4.615 4.527 -0.001 0.000 0.297 45 F C 1.800 177.620 175.800 0.034 0.000 1.094 45 F CA 0.989 59.014 58.000 0.042 0.000 1.290 45 F CB -0.303 38.749 39.000 0.086 0.000 1.017 45 F HN 0.081 nan 8.300 nan 0.000 0.483 46 L N -0.021 121.164 121.223 -0.063 0.000 2.056 46 L HA 0.100 4.438 4.340 -0.002 0.000 0.207 46 L C 1.413 178.158 176.870 -0.207 0.000 1.078 46 L CA 1.134 55.861 54.840 -0.188 0.000 0.749 46 L CB -1.209 40.863 42.059 0.022 0.000 0.901 46 L HN 0.490 nan 8.230 nan 0.000 0.433 47 G N -0.810 107.926 108.800 -0.108 0.000 2.757 47 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.638 47 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.638 47 G C 0.121 174.992 174.900 -0.049 0.000 1.344 47 G CA -0.002 45.047 45.100 -0.085 0.000 0.855 47 G HN 0.001 nan 8.290 nan 0.000 0.537 48 K N 0.178 120.554 120.400 -0.039 0.000 2.025 48 K HA 0.060 4.379 4.320 -0.002 0.000 0.207 48 K C 1.463 178.056 176.600 -0.012 0.000 1.049 48 K CA 1.686 57.962 56.287 -0.017 0.000 0.933 48 K CB -0.126 32.364 32.500 -0.016 0.000 0.714 48 K HN 0.598 nan 8.250 nan 0.000 0.438 49 R N -0.856 119.626 120.500 -0.030 0.000 2.575 49 R HA 0.365 4.703 4.340 -0.002 0.000 0.293 49 R C -0.914 175.348 176.300 -0.063 0.000 0.983 49 R CA -0.466 55.622 56.100 -0.020 0.000 0.887 49 R CB 2.171 32.463 30.300 -0.014 0.000 1.184 49 R HN -0.003 nan 8.270 nan 0.000 0.445 50 T N 0.380 114.893 114.554 -0.069 0.000 2.921 50 T HA 0.229 4.578 4.350 -0.002 0.000 0.297 50 T C -0.686 173.933 174.700 -0.136 0.000 1.013 50 T CA -0.959 61.018 62.100 -0.206 0.000 0.990 50 T CB 1.123 69.731 68.868 -0.433 0.000 1.023 50 T HN 0.636 nan 8.240 nan 0.000 0.447 51 D N 2.760 123.080 120.400 -0.132 0.000 2.411 51 D HA 0.174 4.813 4.640 -0.002 0.000 0.251 51 D C 0.873 177.240 176.300 0.112 0.000 1.201 51 D CA -0.599 53.401 54.000 0.000 0.000 0.996 51 D CB 1.029 41.821 40.800 -0.013 0.000 1.101 51 D HN 0.769 nan 8.370 nan 0.000 0.504 52 E N -0.177 120.120 120.200 0.162 0.000 2.106 52 E HA -0.160 4.189 4.350 -0.002 0.000 0.192 52 E C 1.974 178.662 176.600 0.146 0.000 0.984 52 E CA 1.091 57.617 56.400 0.210 0.000 0.806 52 E CB -0.144 29.626 29.700 0.115 0.000 0.750 52 E HN 0.558 nan 8.360 nan 0.000 0.458 53 A N 1.367 124.226 122.820 0.066 0.000 1.877 53 A HA -0.140 4.179 4.320 -0.002 0.000 0.216 53 A C 2.451 180.041 177.584 0.010 0.000 1.186 53 A CA 1.862 53.919 52.037 0.033 0.000 0.620 53 A CB -1.016 17.989 19.000 0.008 0.000 0.822 53 A HN 0.415 nan 8.150 nan 0.000 0.443 54 A N -0.784 122.004 122.820 -0.055 0.000 1.896 54 A HA -0.187 4.132 4.320 -0.002 0.000 0.220 54 A C 1.950 179.441 177.584 -0.155 0.000 1.206 54 A CA 2.028 53.968 52.037 -0.162 0.000 0.647 54 A CB -1.012 17.803 19.000 -0.308 0.000 0.828 54 A HN 0.497 nan 8.150 nan 0.000 0.455 55 F N -0.415 119.525 119.950 -0.016 0.000 2.161 55 F HA -0.187 4.339 4.527 -0.002 0.000 0.300 55 F C 2.595 178.385 175.800 -0.017 0.000 1.089 55 F CA 1.827 59.818 58.000 -0.015 0.000 1.282 55 F CB -0.637 38.353 39.000 -0.017 0.000 1.010 55 F HN 0.339 nan 8.300 nan 0.000 0.485 56 Q N 1.242 121.139 119.800 0.162 0.000 2.119 56 Q HA -0.129 4.209 4.340 -0.002 0.000 0.201 56 Q C 2.262 178.294 176.000 0.053 0.000 0.972 56 Q CA 2.555 58.412 55.803 0.089 0.000 0.847 56 Q CB -0.427 28.348 28.738 0.062 0.000 0.903 56 Q HN 0.344 nan 8.270 nan 0.000 0.433 57 K N 0.289 120.709 120.400 0.034 0.000 2.155 57 K HA 0.017 4.336 4.320 -0.002 0.000 0.203 57 K C 2.084 178.696 176.600 0.019 0.000 1.052 57 K CA 1.231 57.528 56.287 0.017 0.000 0.948 57 K CB -0.904 31.596 32.500 -0.000 0.000 0.728 57 K HN 0.370 nan 8.250 nan 0.000 0.448 58 L N -0.580 120.656 121.223 0.022 0.000 2.017 58 L HA -0.129 4.210 4.340 -0.002 0.000 0.208 58 L C 2.894 179.759 176.870 -0.009 0.000 1.073 58 L CA 1.699 56.548 54.840 0.015 0.000 0.745 58 L CB -0.286 41.798 42.059 0.042 0.000 0.894 58 L HN 0.496 nan 8.230 nan 0.000 0.432 59 M N -0.870 118.748 119.600 0.031 0.000 2.159 59 M HA -0.178 4.301 4.480 -0.002 0.000 0.263 59 M C 2.275 178.582 176.300 0.010 0.000 1.063 59 M CA 1.782 57.093 55.300 0.017 0.000 1.110 59 M CB -0.340 32.282 32.600 0.038 0.000 1.374 59 M HN -0.002 nan 8.290 nan 0.000 0.411 60 S N 0.288 115.998 115.700 0.017 0.000 2.387 60 S HA -0.057 4.412 4.470 -0.002 0.000 0.226 60 S C 1.764 176.373 174.600 0.014 0.000 1.026 60 S CA 1.110 59.320 58.200 0.017 0.000 0.972 60 S CB -0.487 62.724 63.200 0.020 0.000 0.814 60 S HN 0.631 nan 8.310 nan 0.000 0.477 61 N N 1.592 120.298 118.700 0.010 0.000 2.223 61 N HA 0.027 4.765 4.740 -0.002 0.000 0.185 61 N C 1.416 176.926 175.510 -0.000 0.000 1.016 61 N CA 1.073 54.132 53.050 0.015 0.000 0.863 61 N CB -0.251 38.253 38.487 0.029 0.000 0.983 61 N HN 0.365 nan 8.380 nan 0.000 0.429 62 L N -0.757 120.443 121.223 -0.038 0.000 2.202 62 L HA 0.067 4.406 4.340 -0.002 0.000 0.205 62 L C 0.249 177.125 176.870 0.009 0.000 1.083 62 L CA 0.235 55.050 54.840 -0.042 0.000 0.790 62 L CB -0.433 41.550 42.059 -0.126 0.000 0.942 62 L HN 0.044 nan 8.230 nan 0.000 0.452 63 D N 0.078 120.487 120.400 0.015 0.000 2.398 63 D HA 0.002 4.641 4.640 -0.002 0.000 0.250 63 D C 1.078 177.396 176.300 0.030 0.000 1.287 63 D CA 0.254 54.272 54.000 0.031 0.000 0.992 63 D CB 0.909 41.726 40.800 0.029 0.000 1.071 63 D HN -0.108 nan 8.370 nan 0.000 0.514 64 S N 2.674 118.395 115.700 0.034 0.000 2.377 64 S HA -0.129 4.340 4.470 -0.002 0.000 0.223 64 S C 1.601 176.219 174.600 0.029 0.000 1.030 64 S CA 0.590 58.808 58.200 0.030 0.000 0.970 64 S CB -0.084 63.133 63.200 0.028 0.000 0.830 64 S HN 0.712 nan 8.310 nan 0.000 0.473 65 N N 0.651 119.372 118.700 0.035 0.000 2.398 65 N HA 0.029 4.768 4.740 -0.002 0.000 0.188 65 N C -0.124 175.404 175.510 0.031 0.000 1.122 65 N CA 0.159 53.229 53.050 0.033 0.000 0.866 65 N CB -0.342 38.167 38.487 0.038 0.000 0.970 65 N HN -0.033 nan 8.380 nan 0.000 0.462 66 R N 0.273 120.791 120.500 0.031 0.000 3.333 66 R HA -0.155 4.184 4.340 -0.002 0.000 0.256 66 R C -0.638 175.680 176.300 0.029 0.000 1.010 66 R CA 1.064 57.181 56.100 0.028 0.000 0.680 66 R CB -2.321 27.993 30.300 0.023 0.000 1.102 66 R HN 0.642 nan 8.270 nan 0.000 0.440 67 D N -1.336 119.085 120.400 0.035 0.000 2.340 67 D HA 0.103 4.742 4.640 -0.002 0.000 0.217 67 D C -0.067 176.253 176.300 0.033 0.000 1.081 67 D CA -0.282 53.739 54.000 0.036 0.000 0.842 67 D CB 0.147 40.974 40.800 0.044 0.000 0.934 67 D HN 0.274 nan 8.370 nan 0.000 0.511 68 N N -0.098 118.620 118.700 0.030 0.000 2.869 68 N HA -0.182 4.556 4.740 -0.002 0.000 0.249 68 N C -0.869 174.656 175.510 0.025 0.000 1.104 68 N CA 1.016 54.080 53.050 0.024 0.000 0.760 68 N CB -1.400 37.097 38.487 0.018 0.000 1.108 68 N HN 0.645 nan 8.380 nan 0.000 0.555 69 E N -1.145 119.078 120.200 0.037 0.000 2.388 69 E HA 0.418 4.766 4.350 -0.002 0.000 0.280 69 E C -1.205 175.440 176.600 0.075 0.000 1.019 69 E CA -0.673 55.755 56.400 0.046 0.000 0.806 69 E CB 2.237 31.966 29.700 0.050 0.000 1.246 69 E HN -0.064 nan 8.360 nan 0.000 0.443 70 V N 3.230 123.202 119.914 0.097 0.000 2.407 70 V HA 0.232 4.351 4.120 -0.002 0.000 0.278 70 V C -0.127 176.131 176.094 0.273 0.000 1.037 70 V CA -0.519 61.875 62.300 0.157 0.000 0.900 70 V CB 1.062 32.980 31.823 0.158 0.000 0.983 70 V HN 0.683 nan 8.190 nan 0.000 0.459 71 D N 2.870 123.424 120.400 0.256 0.000 2.529 71 D HA 0.169 4.808 4.640 -0.002 0.000 0.273 71 D C 0.878 177.293 176.300 0.192 0.000 1.197 71 D CA -0.770 53.421 54.000 0.319 0.000 1.070 71 D CB 0.606 41.530 40.800 0.206 0.000 1.134 71 D HN 0.253 nan 8.370 nan 0.000 0.590 72 F N -0.459 119.337 119.950 -0.257 0.000 2.216 72 F HA -0.139 4.387 4.527 -0.003 0.000 0.300 72 F C 2.192 177.865 175.800 -0.212 0.000 1.085 72 F CA 1.401 58.967 58.000 -0.723 0.000 1.326 72 F CB -0.005 38.561 39.000 -0.722 0.000 1.027 72 F HN 0.245 nan 8.300 nan 0.000 0.497 73 Q N 0.576 120.321 119.800 -0.090 0.000 2.079 73 Q HA -0.189 4.150 4.340 -0.002 0.000 0.200 73 Q C 2.093 178.030 176.000 -0.104 0.000 0.974 73 Q CA 1.858 57.597 55.803 -0.107 0.000 0.840 73 Q CB -0.160 28.579 28.738 0.002 0.000 0.898 73 Q HN 0.565 nan 8.270 nan 0.000 0.430 74 E N -0.857 119.333 120.200 -0.016 0.000 2.106 74 E HA -0.184 4.165 4.350 -0.002 0.000 0.192 74 E C 1.724 178.358 176.600 0.057 0.000 0.984 74 E CA 0.957 57.375 56.400 0.030 0.000 0.806 74 E CB -0.195 29.549 29.700 0.074 0.000 0.750 74 E HN 0.351 nan 8.360 nan 0.000 0.458 75 Y N 0.471 120.718 120.300 -0.090 0.000 2.263 75 Y HA -0.217 4.332 4.550 -0.003 0.000 0.292 75 Y C 2.059 177.858 175.900 -0.168 0.000 1.130 75 Y CA 1.074 59.145 58.100 -0.047 0.000 1.179 75 Y CB -0.356 38.099 38.460 -0.009 0.000 0.998 75 Y HN 0.027 nan 8.280 nan 0.000 0.532 76 C N -0.754 118.256 119.300 -0.483 0.000 2.425 76 C HA -0.132 4.327 4.460 -0.002 0.000 0.277 76 C C 2.809 177.621 174.990 -0.297 0.000 1.280 76 C CA 1.020 59.728 59.018 -0.515 0.000 1.744 76 C CB -1.251 26.175 27.740 -0.524 0.000 1.989 76 C HN 0.512 nan 8.230 nan 0.000 0.491 77 V N 0.422 120.233 119.914 -0.172 0.000 2.343 77 V HA -0.217 3.902 4.120 -0.002 0.000 0.247 77 V C 2.123 178.181 176.094 -0.059 0.000 1.051 77 V CA 2.248 64.495 62.300 -0.088 0.000 1.036 77 V CB -0.770 31.034 31.823 -0.031 0.000 0.654 77 V HN 0.513 nan 8.190 nan 0.000 0.451 78 F N 0.618 120.446 119.950 -0.204 0.000 2.046 78 F HA -0.218 4.307 4.527 -0.002 0.000 0.297 78 F C 2.140 177.768 175.800 -0.286 0.000 1.123 78 F CA 1.808 59.675 58.000 -0.222 0.000 1.199 78 F CB -0.614 38.266 39.000 -0.199 0.000 0.972 78 F HN 0.017 nan 8.300 nan 0.000 0.474 79 L N -0.624 120.281 121.223 -0.531 0.000 2.129 79 L HA -0.269 4.070 4.340 -0.002 0.000 0.212 79 L C 2.445 179.063 176.870 -0.420 0.000 1.087 79 L CA 1.604 56.090 54.840 -0.590 0.000 0.757 79 L CB -1.240 40.495 42.059 -0.539 0.000 0.896 79 L HN 0.156 nan 8.230 nan 0.000 0.434 80 S N -0.870 114.646 115.700 -0.308 0.000 2.399 80 S HA -0.202 4.267 4.470 -0.002 0.000 0.231 80 S C 2.115 176.599 174.600 -0.193 0.000 1.022 80 S CA 1.357 59.434 58.200 -0.206 0.000 0.983 80 S CB -0.420 62.692 63.200 -0.148 0.000 0.803 80 S HN 0.610 nan 8.310 nan 0.000 0.480 81 C N 1.521 120.677 119.300 -0.239 0.000 2.476 81 C HA 0.082 4.541 4.460 -0.002 0.000 0.278 81 C C 2.350 177.201 174.990 -0.232 0.000 1.274 81 C CA 0.187 59.092 59.018 -0.188 0.000 1.713 81 C CB -1.402 26.255 27.740 -0.139 0.000 2.039 81 C HN 0.578 nan 8.230 nan 0.000 0.484 82 I N 1.914 122.232 120.570 -0.421 0.000 2.163 82 I HA -0.190 3.979 4.170 -0.002 0.000 0.243 82 I C 2.971 178.975 176.117 -0.187 0.000 1.085 82 I CA 1.780 62.866 61.300 -0.356 0.000 1.347 82 I CB -0.643 37.040 38.000 -0.529 0.000 1.044 82 I HN 0.451 nan 8.210 nan 0.000 0.408 83 A N 0.671 123.378 122.820 -0.188 0.000 1.892 83 A HA -0.258 4.061 4.320 -0.002 0.000 0.218 83 A C 2.341 179.897 177.584 -0.046 0.000 1.188 83 A CA 1.793 53.769 52.037 -0.101 0.000 0.631 83 A CB -0.535 18.399 19.000 -0.111 0.000 0.822 83 A HN 0.313 nan 8.150 nan 0.000 0.447 84 M N -1.209 118.357 119.600 -0.057 0.000 2.149 84 M HA -0.107 4.372 4.480 -0.002 0.000 0.261 84 M C 2.151 178.465 176.300 0.024 0.000 1.064 84 M CA 1.311 56.602 55.300 -0.015 0.000 1.102 84 M CB -1.126 31.462 32.600 -0.020 0.000 1.369 84 M HN 0.365 nan 8.290 nan 0.000 0.408 85 M N -0.916 118.697 119.600 0.021 0.000 2.175 85 M HA -0.150 4.328 4.480 -0.002 0.000 0.264 85 M C 2.394 178.751 176.300 0.094 0.000 1.063 85 M CA 1.189 56.533 55.300 0.074 0.000 1.119 85 M CB -1.410 31.229 32.600 0.065 0.000 1.377 85 M HN 0.338 nan 8.290 nan 0.000 0.415 86 C N 0.434 119.774 119.300 0.068 0.000 2.446 86 C HA -0.127 4.331 4.460 -0.002 0.000 0.277 86 C C 2.526 177.649 174.990 0.223 0.000 1.275 86 C CA 1.204 60.287 59.018 0.108 0.000 1.727 86 C CB -1.558 26.243 27.740 0.101 0.000 2.010 86 C HN 0.634 nan 8.230 nan 0.000 0.486 87 N N 1.232 120.043 118.700 0.184 0.000 2.149 87 N HA -0.180 4.558 4.740 -0.002 0.000 0.188 87 N C 1.508 177.089 175.510 0.120 0.000 1.019 87 N CA 1.590 54.763 53.050 0.205 0.000 0.857 87 N CB -0.253 38.281 38.487 0.078 0.000 0.997 87 N HN 0.411 nan 8.380 nan 0.000 0.426 88 E N -0.557 119.665 120.200 0.037 0.000 2.160 88 E HA -0.153 4.196 4.350 -0.002 0.000 0.195 88 E C 1.500 177.796 176.600 -0.507 0.000 0.991 88 E CA 0.809 57.151 56.400 -0.096 0.000 0.810 88 E CB -0.502 29.244 29.700 0.077 0.000 0.742 88 E HN 0.572 nan 8.360 nan 0.000 0.466 89 F N -0.744 118.839 119.950 -0.611 0.000 2.134 89 F HA -0.144 4.381 4.527 -0.003 0.000 0.299 89 F C 1.590 177.045 175.800 -0.576 0.000 1.097 89 F CA 1.296 58.801 58.000 -0.825 0.000 1.264 89 F CB -0.231 38.434 39.000 -0.558 0.000 1.001 89 F HN 0.018 nan 8.300 nan 0.000 0.479 90 F N 0.609 120.370 119.950 -0.316 0.000 2.367 90 F HA -0.028 4.499 4.527 -0.001 0.000 0.298 90 F C 2.273 177.874 175.800 -0.331 0.000 1.094 90 F CA 1.184 58.989 58.000 -0.325 0.000 1.409 90 F CB -0.473 38.482 39.000 -0.075 0.000 1.064 90 F HN -0.041 nan 8.300 nan 0.000 0.528 91 E N -0.415 119.709 120.200 -0.126 0.000 2.482 91 E HA 0.068 4.417 4.350 -0.002 0.000 0.196 91 E C 1.678 178.153 176.600 -0.209 0.000 1.047 91 E CA 0.532 56.854 56.400 -0.130 0.000 0.869 91 E CB -0.130 29.525 29.700 -0.075 0.000 0.836 91 E HN 0.403 nan 8.360 nan 0.000 0.520 92 G N 0.584 109.143 108.800 -0.401 0.000 2.159 92 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.256 92 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.256 92 G C -0.005 174.796 174.900 -0.166 0.000 0.977 92 G CA -0.168 44.719 45.100 -0.355 0.000 0.652 92 G HN 0.256 nan 8.290 nan 0.000 0.531 93 F N -1.437 118.480 119.950 -0.054 0.000 2.110 93 F HA -0.069 4.457 4.527 -0.002 0.000 0.384 93 F C -1.272 174.515 175.800 -0.022 0.000 1.145 93 F CA 0.177 58.166 58.000 -0.020 0.000 1.279 93 F CB -1.632 37.361 39.000 -0.011 0.000 1.963 93 F HN 0.301 nan 8.300 nan 0.000 0.745 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 63.142 63.100 0.070 0.000 0.800 94 P CB 0.000 31.721 31.700 0.035 0.000 0.726