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_B 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 0.008 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 19.004 19.000 0.006 0.000 0.831 3 C N 1.614 120.919 119.300 0.009 0.000 2.184 3 C HA 0.429 4.889 4.460 -0.000 0.000 0.328 3 C C -0.895 174.102 174.990 0.012 0.000 1.081 3 C CA -0.954 58.069 59.018 0.009 0.000 1.533 3 C CB 0.163 27.908 27.740 0.008 0.000 1.905 3 C HN 0.478 nan 8.230 nan 0.000 0.439 4 P HA -0.146 nan 4.420 nan 0.000 0.216 4 P C 1.679 178.988 177.300 0.015 0.000 1.150 4 P CA 0.869 63.977 63.100 0.014 0.000 0.837 4 P CB 0.159 31.867 31.700 0.012 0.000 0.786 5 L N -0.023 121.205 121.223 0.009 0.000 2.141 5 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 5 L C 2.019 178.898 176.870 0.016 0.000 1.094 5 L CA 1.861 56.706 54.840 0.008 0.000 0.763 5 L CB -1.101 40.957 42.059 -0.001 0.000 0.908 5 L HN -0.083 nan 8.230 nan 0.000 0.437 6 E N -0.724 119.486 120.200 0.016 0.000 2.107 6 E HA -0.214 4.135 4.350 -0.000 0.000 0.191 6 E C 2.039 178.657 176.600 0.031 0.000 0.982 6 E CA 0.947 57.360 56.400 0.022 0.000 0.809 6 E CB 0.060 29.769 29.700 0.016 0.000 0.756 6 E HN 0.407 nan 8.360 nan 0.000 0.459 7 K N 0.473 120.891 120.400 0.029 0.000 2.148 7 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 7 K C 1.906 178.534 176.600 0.047 0.000 1.050 7 K CA 1.017 57.326 56.287 0.036 0.000 0.942 7 K CB 0.002 32.520 32.500 0.031 0.000 0.724 7 K HN 0.040 nan 8.250 nan 0.000 0.446 8 A N 0.610 123.455 122.820 0.042 0.000 1.930 8 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 8 A C 2.018 179.641 177.584 0.065 0.000 1.175 8 A CA 1.118 53.183 52.037 0.048 0.000 0.627 8 A CB -0.495 18.524 19.000 0.031 0.000 0.815 8 A HN 0.158 nan 8.150 nan 0.000 0.443 9 L N -0.493 120.767 121.223 0.062 0.000 2.093 9 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 9 L C 2.367 179.307 176.870 0.116 0.000 1.085 9 L CA 1.540 56.432 54.840 0.086 0.000 0.755 9 L CB -0.452 41.648 42.059 0.068 0.000 0.904 9 L HN 0.400 nan 8.230 nan 0.000 0.435 10 D N -0.098 120.356 120.400 0.091 0.000 2.104 10 D HA -0.174 4.465 4.640 -0.000 0.000 0.194 10 D C 2.141 178.518 176.300 0.128 0.000 0.994 10 D CA 1.354 55.410 54.000 0.094 0.000 0.830 10 D CB 0.028 40.866 40.800 0.063 0.000 0.959 10 D HN 0.032 nan 8.370 nan 0.000 0.452 11 V N 0.895 120.882 119.914 0.122 0.000 2.358 11 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 11 V C 2.561 178.783 176.094 0.213 0.000 1.047 11 V CA 1.840 64.227 62.300 0.144 0.000 1.035 11 V CB -0.588 31.303 31.823 0.113 0.000 0.658 11 V HN 0.389 nan 8.190 nan 0.000 0.452 12 M N -0.270 119.462 119.600 0.220 0.000 2.117 12 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 12 M C 2.053 178.655 176.300 0.504 0.000 1.065 12 M CA 2.170 57.656 55.300 0.309 0.000 1.114 12 M CB -0.149 32.569 32.600 0.197 0.000 1.361 12 M HN 0.205 nan 8.290 nan 0.000 0.408 13 V N 0.320 120.498 119.914 0.440 0.000 2.323 13 V HA -0.184 3.936 4.120 -0.000 0.000 0.244 13 V C 2.370 178.759 176.094 0.491 0.000 1.041 13 V CA 2.044 64.661 62.300 0.528 0.000 1.025 13 V CB -0.716 31.293 31.823 0.310 0.000 0.656 13 V HN 0.554 nan 8.190 nan 0.000 0.451 14 S N -0.217 115.678 115.700 0.324 0.000 2.402 14 S HA -0.182 4.287 4.470 -0.000 0.000 0.229 14 S C 2.036 176.801 174.600 0.274 0.000 1.021 14 S CA 1.773 60.133 58.200 0.266 0.000 0.974 14 S CB -0.401 62.890 63.200 0.152 0.000 0.800 14 S HN 0.654 nan 8.310 nan 0.000 0.484 15 T N 1.890 116.621 114.554 0.296 0.000 2.821 15 T HA -0.016 4.334 4.350 -0.000 0.000 0.267 15 T C 1.384 176.246 174.700 0.271 0.000 1.046 15 T CA 0.963 63.236 62.100 0.289 0.000 1.139 15 T CB -0.431 68.641 68.868 0.340 0.000 0.871 15 T HN 0.439 nan 8.240 nan 0.000 0.454 16 F N 1.938 121.923 119.950 0.058 0.000 2.091 16 F HA -0.245 4.282 4.527 -0.000 0.000 0.299 16 F C 2.388 178.102 175.800 -0.143 0.000 1.103 16 F CA 1.652 59.482 58.000 -0.283 0.000 1.228 16 F CB -0.312 38.352 39.000 -0.559 0.000 0.984 16 F HN 0.314 nan 8.300 nan 0.000 0.477 17 H N -0.328 118.806 119.070 0.107 0.000 2.535 17 H HA -0.042 4.513 4.556 -0.000 0.000 0.273 17 H C 2.113 177.380 175.328 -0.102 0.000 0.983 17 H CA 1.118 57.179 56.048 0.022 0.000 1.238 17 H CB -0.170 29.685 29.762 0.155 0.000 1.412 17 H HN 0.353 nan 8.280 nan 0.000 0.562 18 K N 0.677 121.050 120.400 -0.044 0.000 2.147 18 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 18 K C 0.944 177.244 176.600 -0.500 0.000 1.049 18 K CA 1.409 57.526 56.287 -0.282 0.000 0.936 18 K CB 0.097 32.362 32.500 -0.392 0.000 0.722 18 K HN 0.186 nan 8.250 nan 0.000 0.446 19 Y N -0.671 119.523 120.300 -0.178 0.000 2.558 19 Y HA 0.085 4.635 4.550 -0.000 0.000 0.273 19 Y C 2.513 178.242 175.900 -0.286 0.000 1.100 19 Y CA 0.474 58.449 58.100 -0.208 0.000 1.276 19 Y CB 0.189 38.525 38.460 -0.207 0.000 1.196 19 Y HN 0.176 nan 8.280 nan 0.000 0.527 20 S N -0.376 115.129 115.700 -0.326 0.000 2.423 20 S HA -0.070 4.399 4.470 -0.000 0.000 0.231 20 S C 2.046 176.516 174.600 -0.217 0.000 1.014 20 S CA 1.161 59.117 58.200 -0.408 0.000 0.965 20 S CB -0.786 61.920 63.200 -0.822 0.000 0.785 20 S HN 0.389 nan 8.310 nan 0.000 0.495 21 G N 0.656 109.357 108.800 -0.165 0.000 2.920 21 G HA2 0.146 4.105 3.960 -0.000 0.000 0.208 21 G HA3 0.146 4.105 3.960 -0.000 0.000 0.208 21 G C 1.337 176.160 174.900 -0.129 0.000 1.159 21 G CA -0.144 44.867 45.100 -0.148 0.000 0.784 21 G HN 0.528 nan 8.290 nan 0.000 0.535 22 K N -0.022 120.310 120.400 -0.112 0.000 2.076 22 K HA 0.082 4.401 4.320 -0.000 0.000 0.204 22 K C 0.439 176.993 176.600 -0.076 0.000 1.051 22 K CA 0.814 57.050 56.287 -0.086 0.000 0.949 22 K CB 0.153 32.615 32.500 -0.063 0.000 0.726 22 K HN 0.428 nan 8.250 nan 0.000 0.443 23 E N -1.108 119.045 120.200 -0.079 0.000 2.408 23 E HA 0.395 4.744 4.350 -0.000 0.000 0.275 23 E C -0.023 176.533 176.600 -0.072 0.000 0.935 23 E CA -0.653 55.707 56.400 -0.067 0.000 0.775 23 E CB 1.878 31.546 29.700 -0.052 0.000 1.277 23 E HN 0.145 nan 8.360 nan 0.000 0.455 24 G N 2.197 110.961 108.800 -0.060 0.000 2.614 24 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.303 24 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.303 24 G C -0.122 174.738 174.900 -0.067 0.000 1.270 24 G CA 0.479 45.549 45.100 -0.050 0.000 0.988 24 G HN 0.744 nan 8.290 nan 0.000 0.551 25 D N 1.223 121.596 120.400 -0.045 0.000 2.451 25 D HA 0.088 4.727 4.640 -0.000 0.000 0.254 25 D C 1.711 177.935 176.300 -0.127 0.000 1.204 25 D CA 0.336 54.306 54.000 -0.050 0.000 0.896 25 D CB 0.543 41.359 40.800 0.026 0.000 1.136 25 D HN 0.482 nan 8.370 nan 0.000 0.499 26 K N 2.795 123.017 120.400 -0.296 0.000 2.280 26 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 26 K C 0.853 177.179 176.600 -0.458 0.000 1.047 26 K CA 0.892 56.886 56.287 -0.489 0.000 0.942 26 K CB 0.075 32.077 32.500 -0.830 0.000 0.739 26 K HN 0.437 nan 8.250 nan 0.000 0.457 27 F N 0.817 120.837 119.950 0.117 0.000 2.639 27 F HA 0.252 4.779 4.527 -0.000 0.000 0.302 27 F C 0.117 176.081 175.800 0.273 0.000 1.097 27 F CA -0.172 57.961 58.000 0.221 0.000 1.294 27 F CB 0.258 39.390 39.000 0.220 0.000 1.027 27 F HN -0.310 nan 8.300 nan 0.000 0.550 28 K N 0.567 121.099 120.400 0.220 0.000 2.482 28 K HA 0.612 4.932 4.320 -0.000 0.000 0.257 28 K C -1.142 175.456 176.600 -0.003 0.000 0.969 28 K CA -0.888 55.527 56.287 0.214 0.000 0.842 28 K CB 2.999 35.607 32.500 0.180 0.000 1.359 28 K HN -0.091 nan 8.250 nan 0.000 0.441 29 L N 3.179 124.396 121.223 -0.010 0.000 2.257 29 L HA 0.236 4.576 4.340 -0.000 0.000 0.290 29 L C 0.310 177.162 176.870 -0.031 0.000 1.044 29 L CA -0.864 53.920 54.840 -0.094 0.000 0.810 29 L CB 0.383 42.371 42.059 -0.118 0.000 1.193 29 L HN 0.671 nan 8.230 nan 0.000 0.425 30 N N 1.293 119.966 118.700 -0.045 0.000 2.364 30 N HA 0.089 4.829 4.740 -0.000 0.000 0.264 30 N C 0.823 176.302 175.510 -0.051 0.000 1.263 30 N CA -0.672 52.358 53.050 -0.033 0.000 0.959 30 N CB 0.492 38.958 38.487 -0.035 0.000 1.204 30 N HN 0.089 nan 8.380 nan 0.000 0.550 31 K N -0.667 119.704 120.400 -0.049 0.000 2.063 31 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 31 K C 2.162 178.686 176.600 -0.126 0.000 1.048 31 K CA 1.689 57.934 56.287 -0.071 0.000 0.928 31 K CB -1.103 31.363 32.500 -0.056 0.000 0.713 31 K HN 0.692 nan 8.250 nan 0.000 0.442 32 S N 0.478 116.110 115.700 -0.113 0.000 2.368 32 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 32 S C 1.904 176.426 174.600 -0.131 0.000 1.029 32 S CA 1.675 59.795 58.200 -0.134 0.000 0.988 32 S CB -0.274 62.871 63.200 -0.092 0.000 0.838 32 S HN 0.605 nan 8.310 nan 0.000 0.462 33 E N 0.306 120.447 120.200 -0.098 0.000 2.150 33 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 33 E C 2.004 178.514 176.600 -0.149 0.000 0.985 33 E CA 1.019 57.370 56.400 -0.081 0.000 0.814 33 E CB -0.237 29.420 29.700 -0.072 0.000 0.752 33 E HN 0.444 nan 8.360 nan 0.000 0.466 34 L N 1.674 122.813 121.223 -0.141 0.000 2.056 34 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 34 L C 2.148 178.926 176.870 -0.154 0.000 1.078 34 L CA 1.843 56.607 54.840 -0.126 0.000 0.749 34 L CB -0.224 41.795 42.059 -0.067 0.000 0.901 34 L HN -0.121 nan 8.230 nan 0.000 0.433 35 K N -0.480 119.768 120.400 -0.253 0.000 2.026 35 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 35 K C 2.022 178.462 176.600 -0.265 0.000 1.048 35 K CA 1.933 57.960 56.287 -0.433 0.000 0.929 35 K CB -0.124 31.933 32.500 -0.738 0.000 0.713 35 K HN 0.457 nan 8.250 nan 0.000 0.439 36 E N 0.675 120.726 120.200 -0.248 0.000 2.058 36 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 36 E C 2.085 178.409 176.600 -0.460 0.000 0.997 36 E CA 1.332 57.592 56.400 -0.234 0.000 0.801 36 E CB -0.122 29.519 29.700 -0.098 0.000 0.746 36 E HN 0.307 nan 8.360 nan 0.000 0.450 37 L N 0.638 121.440 121.223 -0.701 0.000 2.046 37 L HA -0.194 4.145 4.340 -0.000 0.000 0.208 37 L C 2.219 178.951 176.870 -0.231 0.000 1.077 37 L CA 1.085 55.436 54.840 -0.815 0.000 0.747 37 L CB -0.020 41.675 42.059 -0.607 0.000 0.896 37 L HN 0.153 nan 8.230 nan 0.000 0.432 38 L N -0.948 120.248 121.223 -0.045 0.000 2.044 38 L HA -0.172 4.168 4.340 -0.000 0.000 0.205 38 L C 2.484 179.449 176.870 0.158 0.000 1.075 38 L CA 1.697 56.630 54.840 0.155 0.000 0.747 38 L CB -0.579 41.661 42.059 0.302 0.000 0.903 38 L HN 0.235 nan 8.230 nan 0.000 0.435 39 T N -0.670 113.960 114.554 0.128 0.000 2.788 39 T HA -0.162 4.187 4.350 -0.000 0.000 0.268 39 T C 1.927 176.673 174.700 0.076 0.000 1.044 39 T CA 1.252 63.426 62.100 0.124 0.000 1.139 39 T CB -0.113 68.813 68.868 0.098 0.000 0.867 39 T HN 0.310 nan 8.240 nan 0.000 0.454 40 R N 0.224 120.741 120.500 0.029 0.000 2.206 40 R HA 0.158 4.498 4.340 -0.000 0.000 0.198 40 R C 1.952 178.303 176.300 0.085 0.000 0.986 40 R CA 0.567 56.705 56.100 0.064 0.000 1.029 40 R CB 0.255 30.614 30.300 0.098 0.000 0.966 40 R HN 0.316 nan 8.270 nan 0.000 0.487 41 E N 0.204 120.444 120.200 0.068 0.000 2.447 41 E HA 0.149 4.498 4.350 -0.000 0.000 0.204 41 E C 0.525 177.190 176.600 0.109 0.000 0.977 41 E CA 0.366 56.830 56.400 0.107 0.000 0.950 41 E CB 0.883 30.664 29.700 0.135 0.000 0.975 41 E HN 0.185 nan 8.360 nan 0.000 0.496 42 L N 2.352 123.651 121.223 0.126 0.000 2.913 42 L HA 0.215 4.555 4.340 -0.000 0.000 0.283 42 L C -1.809 175.177 176.870 0.194 0.000 1.336 42 L CA -0.960 53.975 54.840 0.158 0.000 0.815 42 L CB 1.240 43.406 42.059 0.179 0.000 1.188 42 L HN -0.138 nan 8.230 nan 0.000 0.551 43 P HA -0.052 nan 4.420 nan 0.000 0.223 43 P C 1.249 178.607 177.300 0.097 0.000 1.151 43 P CA 0.947 64.116 63.100 0.114 0.000 0.787 43 P CB 0.459 32.208 31.700 0.082 0.000 0.788 44 S N -0.635 115.128 115.700 0.104 0.000 2.387 44 S HA -0.084 4.386 4.470 -0.000 0.000 0.226 44 S C 1.584 176.243 174.600 0.098 0.000 1.026 44 S CA 0.611 58.858 58.200 0.077 0.000 0.972 44 S CB -1.098 62.140 63.200 0.064 0.000 0.814 44 S HN 0.106 nan 8.310 nan 0.000 0.477 45 F N 2.111 122.072 119.950 0.020 0.000 2.084 45 F HA -0.012 4.515 4.527 -0.000 0.000 0.296 45 F C 1.881 177.698 175.800 0.028 0.000 1.111 45 F CA 0.911 58.929 58.000 0.030 0.000 1.224 45 F CB -0.462 38.575 39.000 0.060 0.000 0.991 45 F HN 0.090 nan 8.300 nan 0.000 0.471 46 L N 0.372 121.645 121.223 0.084 0.000 2.027 46 L HA 0.130 4.470 4.340 -0.000 0.000 0.206 46 L C 1.887 178.677 176.870 -0.133 0.000 1.074 46 L CA 1.636 56.453 54.840 -0.039 0.000 0.745 46 L CB -1.399 40.734 42.059 0.123 0.000 0.898 46 L HN 0.517 nan 8.230 nan 0.000 0.433 47 G N -1.698 107.069 108.800 -0.057 0.000 2.596 47 G HA2 -0.505 3.455 3.960 -0.000 0.000 0.295 47 G HA3 -0.505 3.455 3.960 -0.000 0.000 0.295 47 G C 1.082 175.950 174.900 -0.054 0.000 1.240 47 G CA 1.731 46.794 45.100 -0.062 0.000 0.985 47 G HN 0.572 nan 8.290 nan 0.000 0.555 48 K N -0.000 120.359 120.400 -0.068 0.000 2.057 48 K HA 0.046 4.366 4.320 -0.000 0.000 0.207 48 K C 1.606 178.168 176.600 -0.064 0.000 1.049 48 K CA 2.078 58.333 56.287 -0.053 0.000 0.931 48 K CB -0.307 32.160 32.500 -0.055 0.000 0.714 48 K HN 0.721 nan 8.250 nan 0.000 0.440 49 R N 1.606 122.041 120.500 -0.108 0.000 2.220 49 R HA 0.175 4.515 4.340 -0.000 0.000 0.340 49 R C -0.158 176.028 176.300 -0.191 0.000 1.076 49 R CA 0.593 56.612 56.100 -0.136 0.000 0.920 49 R CB 0.379 30.580 30.300 -0.165 0.000 1.062 49 R HN 0.562 nan 8.270 nan 0.000 0.469 50 T N -2.544 111.937 114.554 -0.120 0.000 3.393 50 T HA 0.025 4.375 4.350 -0.000 0.000 0.298 50 T C 0.101 174.836 174.700 0.059 0.000 1.004 50 T CA -0.837 61.215 62.100 -0.079 0.000 0.956 50 T CB -0.037 68.902 68.868 0.119 0.000 1.182 50 T HN 0.468 nan 8.240 nan 0.000 0.497 51 D N 0.641 121.015 120.400 -0.042 0.000 2.383 51 D HA 0.372 5.012 4.640 -0.000 0.000 0.248 51 D C 1.356 177.725 176.300 0.115 0.000 1.170 51 D CA -0.020 54.010 54.000 0.049 0.000 0.977 51 D CB 0.628 41.431 40.800 0.007 0.000 1.120 51 D HN 0.217 nan 8.370 nan 0.000 0.481 52 E N 0.304 120.595 120.200 0.152 0.000 2.150 52 E HA 0.006 4.356 4.350 -0.000 0.000 0.193 52 E C 2.023 178.703 176.600 0.134 0.000 0.985 52 E CA 1.581 58.099 56.400 0.196 0.000 0.814 52 E CB -0.850 28.918 29.700 0.113 0.000 0.752 52 E HN 0.690 nan 8.360 nan 0.000 0.466 53 A N -0.004 122.849 122.820 0.055 0.000 2.167 53 A HA 0.508 4.827 4.320 -0.000 0.000 0.214 53 A C 2.553 180.131 177.584 -0.010 0.000 1.151 53 A CA 1.495 53.546 52.037 0.024 0.000 0.735 53 A CB -0.196 18.807 19.000 0.005 0.000 0.802 53 A HN 0.789 nan 8.150 nan 0.000 0.467 54 A N -1.102 121.678 122.820 -0.068 0.000 1.943 54 A HA 0.243 4.563 4.320 -0.000 0.000 0.213 54 A C 1.774 179.234 177.584 -0.207 0.000 1.181 54 A CA 0.720 52.645 52.037 -0.186 0.000 0.653 54 A CB -0.541 18.263 19.000 -0.328 0.000 0.833 54 A HN 0.438 nan 8.150 nan 0.000 0.451 55 F N 0.253 120.201 119.950 -0.004 0.000 2.234 55 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 55 F C 2.767 178.559 175.800 -0.015 0.000 1.087 55 F CA 1.133 59.128 58.000 -0.007 0.000 1.340 55 F CB -0.021 38.972 39.000 -0.010 0.000 1.031 55 F HN 0.172 nan 8.300 nan 0.000 0.500 56 Q N 0.689 120.580 119.800 0.152 0.000 2.030 56 Q HA -0.251 4.089 4.340 -0.000 0.000 0.204 56 Q C 2.201 178.228 176.000 0.045 0.000 0.986 56 Q CA 1.651 57.502 55.803 0.081 0.000 0.843 56 Q CB -0.530 28.241 28.738 0.056 0.000 0.904 56 Q HN 0.364 nan 8.270 nan 0.000 0.420 57 K N 0.292 120.706 120.400 0.023 0.000 2.057 57 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 57 K C 2.112 178.718 176.600 0.009 0.000 1.049 57 K CA 0.636 56.928 56.287 0.009 0.000 0.931 57 K CB -0.152 32.344 32.500 -0.007 0.000 0.714 57 K HN 0.036 nan 8.250 nan 0.000 0.440 58 L N 0.637 121.868 121.223 0.012 0.000 1.990 58 L HA -0.205 4.135 4.340 -0.000 0.000 0.213 58 L C 2.450 179.300 176.870 -0.034 0.000 1.072 58 L CA 1.900 56.734 54.840 -0.010 0.000 0.755 58 L CB -0.974 41.098 42.059 0.021 0.000 0.889 58 L HN 0.454 nan 8.230 nan 0.000 0.432 59 M N -0.789 118.818 119.600 0.011 0.000 2.149 59 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 59 M C 2.550 178.848 176.300 -0.004 0.000 1.064 59 M CA 1.941 57.241 55.300 0.001 0.000 1.102 59 M CB -0.552 32.063 32.600 0.025 0.000 1.369 59 M HN 0.170 nan 8.290 nan 0.000 0.408 60 S N -0.147 115.556 115.700 0.005 0.000 2.387 60 S HA -0.097 4.373 4.470 -0.000 0.000 0.226 60 S C 1.786 176.387 174.600 0.002 0.000 1.026 60 S CA 1.465 59.669 58.200 0.006 0.000 0.972 60 S CB -0.405 62.801 63.200 0.011 0.000 0.814 60 S HN 0.626 nan 8.310 nan 0.000 0.477 61 N N 1.351 120.048 118.700 -0.005 0.000 2.188 61 N HA 0.071 4.810 4.740 -0.000 0.000 0.184 61 N C 1.646 177.147 175.510 -0.015 0.000 1.018 61 N CA 1.035 54.084 53.050 -0.002 0.000 0.858 61 N CB -0.338 38.154 38.487 0.008 0.000 0.989 61 N HN 0.431 nan 8.380 nan 0.000 0.426 62 L N -0.180 121.014 121.223 -0.048 0.000 2.298 62 L HA 0.069 4.408 4.340 -0.000 0.000 0.209 62 L C 0.377 177.240 176.870 -0.012 0.000 1.084 62 L CA 0.380 55.184 54.840 -0.060 0.000 0.816 62 L CB -0.197 41.770 42.059 -0.153 0.000 0.967 62 L HN -0.063 nan 8.230 nan 0.000 0.460 63 D N 0.401 120.798 120.400 -0.004 0.000 2.619 63 D HA -0.002 4.638 4.640 -0.000 0.000 0.224 63 D C 1.437 177.747 176.300 0.017 0.000 1.133 63 D CA 0.026 54.035 54.000 0.015 0.000 1.017 63 D CB 0.502 41.311 40.800 0.015 0.000 1.077 63 D HN 0.104 nan 8.370 nan 0.000 0.503 64 S N 1.903 117.615 115.700 0.019 0.000 2.453 64 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 64 S C 1.490 176.103 174.600 0.021 0.000 1.005 64 S CA 0.383 58.594 58.200 0.019 0.000 0.949 64 S CB -0.240 62.970 63.200 0.018 0.000 0.774 64 S HN 0.487 nan 8.310 nan 0.000 0.510 65 N N 1.009 119.724 118.700 0.026 0.000 2.280 65 N HA 0.036 4.776 4.740 -0.000 0.000 0.192 65 N C 0.066 175.591 175.510 0.025 0.000 1.109 65 N CA -0.092 52.973 53.050 0.026 0.000 0.855 65 N CB -0.555 37.950 38.487 0.031 0.000 0.974 65 N HN 0.076 nan 8.380 nan 0.000 0.482 66 R N 0.904 121.418 120.500 0.024 0.000 3.422 66 R HA -0.129 4.211 4.340 -0.000 0.000 0.267 66 R C -0.644 175.671 176.300 0.024 0.000 1.074 66 R CA 1.109 57.222 56.100 0.022 0.000 0.718 66 R CB -2.490 27.821 30.300 0.018 0.000 1.157 66 R HN 0.696 nan 8.270 nan 0.000 0.440 67 D N -1.171 119.247 120.400 0.029 0.000 2.342 67 D HA 0.047 4.687 4.640 -0.000 0.000 0.221 67 D C 0.681 176.998 176.300 0.029 0.000 1.101 67 D CA 0.042 54.061 54.000 0.031 0.000 0.837 67 D CB -0.172 40.651 40.800 0.039 0.000 0.938 67 D HN 0.498 nan 8.370 nan 0.000 0.508 68 N N -0.196 118.519 118.700 0.025 0.000 2.878 68 N HA -0.179 4.561 4.740 -0.000 0.000 0.247 68 N C -1.062 174.462 175.510 0.022 0.000 1.021 68 N CA 0.742 53.804 53.050 0.020 0.000 0.873 68 N CB -0.338 38.157 38.487 0.015 0.000 1.128 68 N HN 0.475 nan 8.380 nan 0.000 0.571 69 E N -0.367 119.854 120.200 0.035 0.000 2.429 69 E HA 0.442 4.792 4.350 -0.000 0.000 0.276 69 E C -0.931 175.710 176.600 0.069 0.000 0.953 69 E CA -0.827 55.600 56.400 0.046 0.000 0.787 69 E CB 2.475 32.208 29.700 0.054 0.000 1.307 69 E HN -0.041 nan 8.360 nan 0.000 0.458 70 V N 2.752 122.721 119.914 0.093 0.000 2.328 70 V HA 0.116 4.235 4.120 -0.000 0.000 0.278 70 V C -0.316 175.933 176.094 0.258 0.000 1.021 70 V CA -0.524 61.862 62.300 0.143 0.000 0.838 70 V CB 0.788 32.693 31.823 0.137 0.000 0.999 70 V HN 0.655 nan 8.190 nan 0.000 0.447 71 D N 2.963 123.491 120.400 0.214 0.000 2.466 71 D HA 0.144 4.783 4.640 -0.000 0.000 0.262 71 D C 1.001 177.353 176.300 0.087 0.000 1.177 71 D CA -0.700 53.446 54.000 0.245 0.000 1.035 71 D CB 0.658 41.557 40.800 0.166 0.000 1.105 71 D HN 0.231 nan 8.370 nan 0.000 0.551 72 F N -0.436 119.334 119.950 -0.301 0.000 2.134 72 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 72 F C 2.461 178.143 175.800 -0.196 0.000 1.097 72 F CA 1.959 59.571 58.000 -0.647 0.000 1.264 72 F CB -0.158 38.453 39.000 -0.649 0.000 1.001 72 F HN 0.490 nan 8.300 nan 0.000 0.479 73 Q N 0.254 120.034 119.800 -0.032 0.000 2.061 73 Q HA -0.259 4.081 4.340 -0.000 0.000 0.204 73 Q C 2.097 178.048 176.000 -0.082 0.000 0.984 73 Q CA 2.259 58.032 55.803 -0.050 0.000 0.846 73 Q CB -0.261 28.495 28.738 0.030 0.000 0.902 73 Q HN 0.552 nan 8.270 nan 0.000 0.421 74 E N -0.676 119.514 120.200 -0.017 0.000 2.118 74 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 74 E C 1.732 178.357 176.600 0.042 0.000 0.992 74 E CA 1.239 57.650 56.400 0.018 0.000 0.804 74 E CB -0.240 29.491 29.700 0.053 0.000 0.741 74 E HN 0.470 nan 8.360 nan 0.000 0.458 75 Y N 0.834 121.054 120.300 -0.133 0.000 2.163 75 Y HA -0.259 4.291 4.550 -0.000 0.000 0.288 75 Y C 2.242 178.031 175.900 -0.185 0.000 1.136 75 Y CA 1.190 59.234 58.100 -0.092 0.000 1.147 75 Y CB -0.514 37.839 38.460 -0.177 0.000 0.987 75 Y HN 0.032 nan 8.280 nan 0.000 0.509 76 C N -0.610 118.429 119.300 -0.435 0.000 2.393 76 C HA -0.213 4.246 4.460 -0.000 0.000 0.276 76 C C 2.801 177.639 174.990 -0.253 0.000 1.215 76 C CA 1.283 60.041 59.018 -0.432 0.000 1.743 76 C CB -1.367 26.155 27.740 -0.364 0.000 2.044 76 C HN 0.524 nan 8.230 nan 0.000 0.464 77 V N 0.628 120.461 119.914 -0.135 0.000 2.282 77 V HA -0.276 3.843 4.120 -0.000 0.000 0.249 77 V C 2.123 178.207 176.094 -0.017 0.000 1.057 77 V CA 2.583 64.849 62.300 -0.058 0.000 1.032 77 V CB -0.882 30.934 31.823 -0.012 0.000 0.645 77 V HN 0.534 nan 8.190 nan 0.000 0.447 78 F N 0.398 120.230 119.950 -0.198 0.000 2.102 78 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 78 F C 2.084 177.703 175.800 -0.301 0.000 1.105 78 F CA 1.602 59.467 58.000 -0.225 0.000 1.239 78 F CB -0.516 38.352 39.000 -0.219 0.000 0.991 78 F HN 0.028 nan 8.300 nan 0.000 0.474 79 L N -0.390 120.487 121.223 -0.576 0.000 2.131 79 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 79 L C 2.674 179.292 176.870 -0.420 0.000 1.092 79 L CA 1.550 55.988 54.840 -0.671 0.000 0.759 79 L CB -1.012 40.671 42.059 -0.625 0.000 0.903 79 L HN 0.336 nan 8.230 nan 0.000 0.435 80 S N -1.140 114.389 115.700 -0.286 0.000 2.461 80 S HA -0.135 4.335 4.470 -0.000 0.000 0.228 80 S C 2.106 176.621 174.600 -0.141 0.000 1.005 80 S CA 0.743 58.836 58.200 -0.178 0.000 0.942 80 S CB -0.264 62.861 63.200 -0.125 0.000 0.776 80 S HN 0.464 nan 8.310 nan 0.000 0.514 81 C N 1.022 120.232 119.300 -0.151 0.000 2.446 81 C HA 0.179 4.638 4.460 -0.000 0.000 0.277 81 C C 2.474 177.398 174.990 -0.110 0.000 1.275 81 C CA 0.447 59.415 59.018 -0.083 0.000 1.727 81 C CB -1.358 26.378 27.740 -0.006 0.000 2.010 81 C HN 0.648 nan 8.230 nan 0.000 0.486 82 I N 1.406 121.820 120.570 -0.260 0.000 2.179 82 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 82 I C 2.781 178.832 176.117 -0.111 0.000 1.088 82 I CA 1.622 62.787 61.300 -0.225 0.000 1.357 82 I CB -0.608 37.119 38.000 -0.456 0.000 1.051 82 I HN 0.271 nan 8.210 nan 0.000 0.409 83 A N 0.770 123.510 122.820 -0.134 0.000 1.908 83 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 83 A C 2.345 179.924 177.584 -0.009 0.000 1.181 83 A CA 1.604 53.602 52.037 -0.065 0.000 0.627 83 A CB -0.466 18.483 19.000 -0.085 0.000 0.818 83 A HN 0.297 nan 8.150 nan 0.000 0.445 84 M N -1.230 118.361 119.600 -0.015 0.000 2.117 84 M HA -0.107 4.373 4.480 -0.000 0.000 0.262 84 M C 2.124 178.463 176.300 0.065 0.000 1.065 84 M CA 1.317 56.630 55.300 0.022 0.000 1.114 84 M CB -1.142 31.467 32.600 0.016 0.000 1.361 84 M HN 0.333 nan 8.290 nan 0.000 0.408 85 M N -0.627 119.016 119.600 0.071 0.000 2.229 85 M HA -0.152 4.328 4.480 -0.000 0.000 0.264 85 M C 2.374 178.769 176.300 0.159 0.000 1.063 85 M CA 1.199 56.576 55.300 0.128 0.000 1.114 85 M CB -1.605 31.074 32.600 0.131 0.000 1.387 85 M HN 0.344 nan 8.290 nan 0.000 0.420 86 C N 0.348 119.722 119.300 0.125 0.000 2.435 86 C HA -0.105 4.355 4.460 -0.000 0.000 0.279 86 C C 2.528 177.678 174.990 0.267 0.000 1.321 86 C CA 1.096 60.212 59.018 0.163 0.000 1.752 86 C CB -1.512 26.308 27.740 0.134 0.000 1.959 86 C HN 0.635 nan 8.230 nan 0.000 0.500 87 N N 1.250 120.076 118.700 0.210 0.000 2.188 87 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 87 N C 1.683 177.284 175.510 0.152 0.000 1.018 87 N CA 1.299 54.486 53.050 0.228 0.000 0.858 87 N CB -0.256 38.286 38.487 0.091 0.000 0.989 87 N HN 0.391 nan 8.380 nan 0.000 0.426 88 E N -0.240 119.999 120.200 0.065 0.000 2.160 88 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 88 E C 1.617 177.860 176.600 -0.594 0.000 0.991 88 E CA 0.601 56.949 56.400 -0.086 0.000 0.810 88 E CB -0.474 29.309 29.700 0.138 0.000 0.742 88 E HN 0.576 nan 8.360 nan 0.000 0.466 89 F N 0.520 120.066 119.950 -0.673 0.000 2.102 89 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 89 F C 1.985 177.364 175.800 -0.701 0.000 1.105 89 F CA 1.331 58.712 58.000 -1.032 0.000 1.239 89 F CB -0.430 38.240 39.000 -0.550 0.000 0.991 89 F HN -0.116 nan 8.300 nan 0.000 0.474 90 F N 0.945 120.658 119.950 -0.395 0.000 2.259 90 F HA -0.057 4.469 4.527 -0.000 0.000 0.298 90 F C 2.146 177.729 175.800 -0.362 0.000 1.088 90 F CA 1.295 59.072 58.000 -0.371 0.000 1.358 90 F CB -0.529 38.420 39.000 -0.085 0.000 1.040 90 F HN 0.016 nan 8.300 nan 0.000 0.505 91 E N -0.125 119.988 120.200 -0.146 0.000 2.463 91 E HA 0.100 4.450 4.350 -0.000 0.000 0.191 91 E C 1.587 178.065 176.600 -0.204 0.000 1.083 91 E CA 0.448 56.769 56.400 -0.131 0.000 0.872 91 E CB -0.278 29.383 29.700 -0.066 0.000 0.966 91 E HN 0.472 nan 8.360 nan 0.000 0.491 92 G N 1.411 109.980 108.800 -0.386 0.000 2.148 92 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.254 92 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.254 92 G C 0.189 174.999 174.900 -0.149 0.000 0.981 92 G CA -0.104 44.805 45.100 -0.318 0.000 0.670 92 G HN 0.318 nan 8.290 nan 0.000 0.528 93 F N -0.740 119.166 119.950 -0.073 0.000 2.457 93 F HA -0.131 4.395 4.527 -0.000 0.000 0.290 93 F C -0.096 175.691 175.800 -0.022 0.000 1.058 93 F CA -0.001 57.983 58.000 -0.027 0.000 1.051 93 F CB -1.975 37.015 39.000 -0.017 0.000 1.331 93 F HN 0.399 nan 8.300 nan 0.000 0.814 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 63.139 63.100 0.065 0.000 0.800 94 P CB 0.000 31.719 31.700 0.032 0.000 0.726