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 2byk_1_B DATA FIRST_RESID 11 DATA SEQUENCE PNAVIGRLIK EALPESASVS KEARAAIARA ASVFAIFVTS SSTALAHKQN DATA SEQUENCE HKTITAKDIL QTLTELDFES FVPSLTQDLE VYRKVVKEK 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.302 177.300 0.003 0.000 1.155 11 P CA 0.000 63.103 63.100 0.005 0.000 0.800 11 P CB 0.000 31.706 31.700 0.009 0.000 0.726 12 N N -1.340 117.361 118.700 0.002 0.000 2.432 12 N HA 0.291 5.031 4.740 -0.000 0.000 0.174 12 N C 1.892 177.401 175.510 -0.002 0.000 1.037 12 N CA 1.375 54.425 53.050 0.000 0.000 0.892 12 N CB 0.446 38.933 38.487 0.001 0.000 1.049 12 N HN 0.453 nan 8.380 nan 0.000 0.442 13 A N 0.358 123.177 122.820 -0.002 0.000 1.871 13 A HA 0.027 4.347 4.320 -0.000 0.000 0.211 13 A C 2.021 179.602 177.584 -0.006 0.000 1.207 13 A CA 0.634 52.669 52.037 -0.003 0.000 0.620 13 A CB -0.888 18.110 19.000 -0.002 0.000 0.860 13 A HN 0.181 nan 8.150 nan 0.000 0.450 14 V N -0.002 119.908 119.914 -0.006 0.000 2.759 14 V HA -0.094 4.026 4.120 -0.000 0.000 0.256 14 V C 1.878 177.964 176.094 -0.014 0.000 1.080 14 V CA 1.776 64.070 62.300 -0.009 0.000 1.101 14 V CB -0.420 31.399 31.823 -0.007 0.000 0.698 14 V HN 0.506 nan 8.190 nan 0.000 0.477 15 I N 0.432 120.995 120.570 -0.012 0.000 2.876 15 I HA 0.061 4.231 4.170 -0.000 0.000 0.264 15 I C 2.438 178.545 176.117 -0.017 0.000 1.204 15 I CA 1.037 62.328 61.300 -0.016 0.000 1.485 15 I CB -0.657 37.337 38.000 -0.011 0.000 1.103 15 I HN 0.440 nan 8.210 nan 0.000 0.446 16 G N 0.662 109.454 108.800 -0.013 0.000 2.421 16 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 16 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 16 G C 1.794 176.685 174.900 -0.015 0.000 1.143 16 G CA 0.139 45.232 45.100 -0.012 0.000 0.784 16 G HN 0.241 nan 8.290 nan 0.000 0.541 17 R N -0.559 119.931 120.500 -0.016 0.000 2.115 17 R HA 0.077 4.417 4.340 -0.000 0.000 0.226 17 R C 2.183 178.469 176.300 -0.024 0.000 1.100 17 R CA 0.475 56.564 56.100 -0.018 0.000 0.980 17 R CB -0.197 30.093 30.300 -0.016 0.000 0.875 17 R HN 0.255 nan 8.270 nan 0.000 0.445 18 L N 1.093 122.298 121.223 -0.029 0.000 2.056 18 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 18 L C 2.199 179.045 176.870 -0.041 0.000 1.078 18 L CA 1.517 56.332 54.840 -0.041 0.000 0.749 18 L CB -0.609 41.421 42.059 -0.048 0.000 0.901 18 L HN 0.209 nan 8.230 nan 0.000 0.433 19 I N -1.065 119.486 120.570 -0.033 0.000 2.315 19 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 19 I C 2.328 178.431 176.117 -0.024 0.000 1.117 19 I CA 0.945 62.227 61.300 -0.028 0.000 1.404 19 I CB -0.313 37.674 38.000 -0.022 0.000 1.071 19 I HN 0.235 nan 8.210 nan 0.000 0.419 20 K N 0.537 120.925 120.400 -0.021 0.000 2.148 20 K HA -0.193 4.127 4.320 -0.000 0.000 0.204 20 K C 1.995 178.584 176.600 -0.020 0.000 1.050 20 K CA 1.052 57.329 56.287 -0.017 0.000 0.942 20 K CB -0.137 32.355 32.500 -0.014 0.000 0.724 20 K HN 0.356 nan 8.250 nan 0.000 0.446 21 E N 0.537 120.722 120.200 -0.024 0.000 2.208 21 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 21 E C 1.651 178.232 176.600 -0.031 0.000 0.988 21 E CA 0.671 57.055 56.400 -0.027 0.000 0.828 21 E CB 0.141 29.821 29.700 -0.032 0.000 0.763 21 E HN 0.263 nan 8.360 nan 0.000 0.478 22 A N 0.618 123.418 122.820 -0.034 0.000 1.984 22 A HA 0.149 4.469 4.320 -0.000 0.000 0.214 22 A C 1.179 178.748 177.584 -0.024 0.000 1.173 22 A CA 0.099 52.115 52.037 -0.035 0.000 0.673 22 A CB 0.050 19.023 19.000 -0.044 0.000 0.830 22 A HN 0.118 nan 8.150 nan 0.000 0.453 23 L N -0.031 121.181 121.223 -0.020 0.000 2.416 23 L HA 0.350 4.690 4.340 -0.000 0.000 0.262 23 L C -2.375 174.488 176.870 -0.012 0.000 1.093 23 L CA -2.282 52.550 54.840 -0.013 0.000 0.801 23 L CB 0.250 42.302 42.059 -0.011 0.000 1.191 23 L HN -0.034 nan 8.230 nan 0.000 0.459 24 P HA -0.045 nan 4.420 nan 0.000 0.264 24 P C 0.273 177.569 177.300 -0.007 0.000 1.183 24 P CA -0.039 63.056 63.100 -0.007 0.000 0.763 24 P CB 0.363 32.060 31.700 -0.005 0.000 0.807 25 E N 1.017 121.213 120.200 -0.007 0.000 2.396 25 E HA -0.193 4.157 4.350 -0.000 0.000 0.200 25 E C 0.791 177.387 176.600 -0.006 0.000 1.023 25 E CA 1.448 57.843 56.400 -0.007 0.000 0.857 25 E CB -0.381 29.315 29.700 -0.007 0.000 0.775 25 E HN 0.424 nan 8.360 nan 0.000 0.525 26 S N -0.257 115.440 115.700 -0.005 0.000 2.511 26 S HA 0.426 4.896 4.470 -0.000 0.000 0.214 26 S C 0.987 175.585 174.600 -0.004 0.000 0.997 26 S CA -0.213 57.985 58.200 -0.004 0.000 0.908 26 S CB 0.476 63.674 63.200 -0.003 0.000 0.803 26 S HN 0.410 nan 8.310 nan 0.000 0.504 27 A N 2.108 124.925 122.820 -0.004 0.000 2.267 27 A HA 0.754 5.074 4.320 -0.000 0.000 0.271 27 A C 0.448 178.030 177.584 -0.004 0.000 1.131 27 A CA -0.030 52.004 52.037 -0.004 0.000 0.818 27 A CB 0.341 19.338 19.000 -0.004 0.000 1.118 27 A HN 0.913 nan 8.150 nan 0.000 0.501 28 S N -1.961 113.737 115.700 -0.004 0.000 2.579 28 S HA 0.687 5.157 4.470 -0.000 0.000 0.272 28 S C -1.196 173.402 174.600 -0.004 0.000 1.141 28 S CA -0.613 57.585 58.200 -0.004 0.000 0.843 28 S CB 1.323 64.521 63.200 -0.003 0.000 1.122 28 S HN 1.126 nan 8.310 nan 0.000 0.468 29 V N 2.020 121.932 119.914 -0.004 0.000 2.531 29 V HA 0.661 4.781 4.120 -0.000 0.000 0.301 29 V C 0.451 176.543 176.094 -0.003 0.000 1.034 29 V CA -0.720 61.578 62.300 -0.004 0.000 0.865 29 V CB 1.468 33.288 31.823 -0.005 0.000 0.995 29 V HN 1.146 nan 8.190 nan 0.000 0.424 30 S N 3.639 119.338 115.700 -0.002 0.000 2.579 30 S HA 0.212 4.682 4.470 -0.000 0.000 0.275 30 S C 0.930 175.529 174.600 -0.001 0.000 1.345 30 S CA -0.473 57.726 58.200 -0.001 0.000 1.031 30 S CB 0.592 63.792 63.200 -0.001 0.000 0.892 30 S HN 0.728 nan 8.310 nan 0.000 0.529 31 K N 0.625 121.025 120.400 -0.001 0.000 2.218 31 K HA -0.189 4.131 4.320 -0.000 0.000 0.205 31 K C 1.777 178.377 176.600 -0.000 0.000 1.046 31 K CA 1.635 57.922 56.287 -0.001 0.000 0.933 31 K CB -0.192 32.307 32.500 -0.001 0.000 0.728 31 K HN 0.685 nan 8.250 nan 0.000 0.454 32 E N 1.088 121.287 120.200 -0.000 0.000 2.051 32 E HA -0.047 4.303 4.350 -0.000 0.000 0.189 32 E C 1.885 178.485 176.600 0.001 0.000 0.979 32 E CA 1.296 57.697 56.400 0.001 0.000 0.803 32 E CB -0.170 29.530 29.700 0.001 0.000 0.761 32 E HN 0.243 nan 8.360 nan 0.000 0.451 33 A N 0.921 123.741 122.820 0.000 0.000 1.902 33 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 33 A C 2.180 179.764 177.584 -0.000 0.000 1.181 33 A CA 1.669 53.706 52.037 0.001 0.000 0.623 33 A CB -0.500 18.500 19.000 -0.000 0.000 0.818 33 A HN 0.186 nan 8.150 nan 0.000 0.443 34 R N -0.481 120.018 120.500 -0.002 0.000 2.120 34 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 34 R C 2.396 178.695 176.300 -0.001 0.000 1.123 34 R CA 1.067 57.165 56.100 -0.003 0.000 0.975 34 R CB -0.440 29.858 30.300 -0.004 0.000 0.866 34 R HN 0.532 nan 8.270 nan 0.000 0.446 35 A N 1.406 124.226 122.820 0.001 0.000 1.873 35 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 35 A C 2.402 179.988 177.584 0.005 0.000 1.186 35 A CA 1.519 53.557 52.037 0.003 0.000 0.616 35 A CB -0.607 18.394 19.000 0.002 0.000 0.823 35 A HN 0.365 nan 8.150 nan 0.000 0.442 36 A N 0.120 122.942 122.820 0.004 0.000 1.858 36 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 36 A C 2.128 179.718 177.584 0.009 0.000 1.190 36 A CA 1.600 53.641 52.037 0.007 0.000 0.617 36 A CB -0.728 18.276 19.000 0.006 0.000 0.827 36 A HN 0.488 nan 8.150 nan 0.000 0.443 37 I N -0.189 120.383 120.570 0.004 0.000 2.151 37 I HA -0.358 3.812 4.170 -0.000 0.000 0.243 37 I C 2.980 179.100 176.117 0.004 0.000 1.080 37 I CA 1.275 62.575 61.300 0.000 0.000 1.339 37 I CB -0.356 37.639 38.000 -0.008 0.000 1.039 37 I HN 0.392 nan 8.210 nan 0.000 0.409 38 A N 0.707 123.530 122.820 0.005 0.000 1.902 38 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 38 A C 2.392 179.989 177.584 0.021 0.000 1.181 38 A CA 1.461 53.504 52.037 0.010 0.000 0.623 38 A CB -0.550 18.454 19.000 0.007 0.000 0.818 38 A HN 0.330 nan 8.150 nan 0.000 0.443 39 R N -0.524 119.988 120.500 0.019 0.000 2.081 39 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 39 R C 2.496 178.819 176.300 0.039 0.000 1.131 39 R CA 1.186 57.300 56.100 0.024 0.000 0.960 39 R CB -0.511 29.799 30.300 0.016 0.000 0.856 39 R HN 0.514 nan 8.270 nan 0.000 0.436 40 A N 1.554 124.398 122.820 0.039 0.000 1.877 40 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 40 A C 2.430 180.077 177.584 0.105 0.000 1.186 40 A CA 1.716 53.790 52.037 0.061 0.000 0.620 40 A CB -0.694 18.332 19.000 0.043 0.000 0.822 40 A HN 0.393 nan 8.150 nan 0.000 0.443 41 A N -0.517 122.347 122.820 0.074 0.000 1.948 41 A HA -0.112 4.208 4.320 -0.000 0.000 0.220 41 A C 2.437 180.123 177.584 0.170 0.000 1.177 41 A CA 2.230 54.330 52.037 0.105 0.000 0.636 41 A CB -0.816 18.210 19.000 0.043 0.000 0.815 41 A HN 0.473 nan 8.150 nan 0.000 0.449 42 S N -0.557 115.208 115.700 0.108 0.000 2.338 42 S HA -0.118 4.352 4.470 -0.000 0.000 0.218 42 S C 1.924 176.585 174.600 0.101 0.000 1.032 42 S CA 1.400 59.653 58.200 0.089 0.000 0.999 42 S CB -0.573 62.659 63.200 0.053 0.000 0.905 42 S HN 0.353 nan 8.310 nan 0.000 0.439 43 V N 1.864 121.837 119.914 0.097 0.000 2.332 43 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 43 V C 1.922 178.107 176.094 0.151 0.000 1.055 43 V CA 1.935 64.285 62.300 0.084 0.000 1.038 43 V CB -0.857 30.990 31.823 0.041 0.000 0.651 43 V HN 0.474 nan 8.190 nan 0.000 0.450 44 F N 1.798 121.793 119.950 0.076 0.000 2.043 44 F HA -0.285 4.242 4.527 -0.000 0.000 0.297 44 F C 2.310 178.185 175.800 0.125 0.000 1.121 44 F CA 1.890 59.960 58.000 0.117 0.000 1.199 44 F CB -0.811 38.207 39.000 0.030 0.000 0.968 44 F HN 0.079 nan 8.300 nan 0.000 0.478 45 A N 0.686 123.515 122.820 0.014 0.000 1.908 45 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 45 A C 2.355 179.878 177.584 -0.102 0.000 1.181 45 A CA 2.099 54.074 52.037 -0.104 0.000 0.627 45 A CB -1.300 17.734 19.000 0.057 0.000 0.818 45 A HN 0.555 nan 8.150 nan 0.000 0.445 46 I N -2.020 118.546 120.570 -0.006 0.000 2.252 46 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 46 I C 2.399 178.551 176.117 0.059 0.000 1.102 46 I CA 1.534 62.846 61.300 0.020 0.000 1.385 46 I CB -0.393 37.634 38.000 0.045 0.000 1.064 46 I HN 0.488 nan 8.210 nan 0.000 0.414 47 F N 1.230 121.103 119.950 -0.127 0.000 2.095 47 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 47 F C 2.480 178.175 175.800 -0.175 0.000 1.104 47 F CA 1.388 59.315 58.000 -0.122 0.000 1.232 47 F CB 0.065 39.011 39.000 -0.089 0.000 0.987 47 F HN -0.233 nan 8.300 nan 0.000 0.475 48 V N -0.142 119.580 119.914 -0.320 0.000 2.407 48 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 48 V C 2.158 178.094 176.094 -0.262 0.000 1.055 48 V CA 2.297 64.339 62.300 -0.431 0.000 1.049 48 V CB -1.018 30.446 31.823 -0.598 0.000 0.662 48 V HN 0.438 nan 8.190 nan 0.000 0.455 49 T N -0.793 113.652 114.554 -0.180 0.000 2.770 49 T HA -0.189 4.161 4.350 -0.000 0.000 0.263 49 T C 2.141 176.781 174.700 -0.099 0.000 1.039 49 T CA 1.745 63.778 62.100 -0.113 0.000 1.142 49 T CB -0.356 68.468 68.868 -0.072 0.000 0.868 49 T HN 0.500 nan 8.240 nan 0.000 0.435 50 S N 1.100 116.753 115.700 -0.078 0.000 2.368 50 S HA -0.190 4.280 4.470 -0.000 0.000 0.226 50 S C 2.331 176.869 174.600 -0.104 0.000 1.044 50 S CA 2.075 60.244 58.200 -0.052 0.000 1.062 50 S CB -0.635 62.582 63.200 0.029 0.000 0.931 50 S HN 0.466 nan 8.310 nan 0.000 0.440 51 S N 1.088 116.665 115.700 -0.204 0.000 2.348 51 S HA -0.052 4.418 4.470 -0.000 0.000 0.221 51 S C 2.206 176.713 174.600 -0.155 0.000 1.033 51 S CA 1.425 59.481 58.200 -0.239 0.000 1.010 51 S CB -0.696 62.245 63.200 -0.431 0.000 0.891 51 S HN 0.631 nan 8.310 nan 0.000 0.442 52 S N 1.322 116.933 115.700 -0.148 0.000 2.400 52 S HA -0.120 4.350 4.470 -0.000 0.000 0.232 52 S C 2.041 176.597 174.600 -0.074 0.000 1.025 52 S CA 1.528 59.671 58.200 -0.094 0.000 0.993 52 S CB -0.692 62.457 63.200 -0.085 0.000 0.808 52 S HN 0.578 nan 8.310 nan 0.000 0.478 53 T N 2.194 116.701 114.554 -0.078 0.000 2.777 53 T HA -0.003 4.347 4.350 -0.000 0.000 0.266 53 T C 2.185 176.855 174.700 -0.051 0.000 1.040 53 T CA 1.156 63.216 62.100 -0.066 0.000 1.141 53 T CB -0.480 68.353 68.868 -0.058 0.000 0.868 53 T HN 0.479 nan 8.240 nan 0.000 0.444 54 A N 1.558 124.346 122.820 -0.053 0.000 1.858 54 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 54 A C 2.236 179.821 177.584 0.002 0.000 1.190 54 A CA 1.426 53.444 52.037 -0.031 0.000 0.617 54 A CB -0.977 17.994 19.000 -0.049 0.000 0.827 54 A HN 0.403 nan 8.150 nan 0.000 0.443 55 L N -0.162 121.049 121.223 -0.019 0.000 2.127 55 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 55 L C 2.589 179.471 176.870 0.020 0.000 1.089 55 L CA 2.170 57.012 54.840 0.004 0.000 0.757 55 L CB -0.714 41.341 42.059 -0.008 0.000 0.899 55 L HN 0.361 nan 8.230 nan 0.000 0.434 56 A N -1.866 120.929 122.820 -0.042 0.000 2.015 56 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 56 A C 2.349 179.811 177.584 -0.204 0.000 1.163 56 A CA 1.564 53.467 52.037 -0.223 0.000 0.646 56 A CB -0.913 17.888 19.000 -0.331 0.000 0.806 56 A HN 0.717 nan 8.150 nan 0.000 0.448 57 H N -0.390 118.600 119.070 -0.133 0.000 2.497 57 H HA 0.102 4.658 4.556 -0.000 0.000 0.282 57 H C 1.816 177.129 175.328 -0.024 0.000 1.003 57 H CA 1.345 57.344 56.048 -0.081 0.000 1.307 57 H CB -0.024 29.700 29.762 -0.064 0.000 1.437 57 H HN 0.525 nan 8.280 nan 0.000 0.544 58 K N 0.689 121.141 120.400 0.088 0.000 2.362 58 K HA -0.081 4.239 4.320 -0.000 0.000 0.200 58 K C 0.906 177.514 176.600 0.014 0.000 1.046 58 K CA 1.005 57.329 56.287 0.061 0.000 0.952 58 K CB 0.253 32.788 32.500 0.060 0.000 0.753 58 K HN 0.436 nan 8.250 nan 0.000 0.466 59 Q N 0.645 120.470 119.800 0.041 0.000 2.172 59 Q HA 0.041 4.381 4.340 -0.000 0.000 0.217 59 Q C -0.426 175.635 176.000 0.101 0.000 0.832 59 Q CA -0.101 55.758 55.803 0.094 0.000 1.010 59 Q CB 0.460 29.313 28.738 0.192 0.000 1.133 59 Q HN 0.361 nan 8.270 nan 0.000 0.489 60 N N 1.887 120.537 118.700 -0.084 0.000 2.651 60 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 60 N C -0.878 174.597 175.510 -0.058 0.000 1.054 60 N CA 1.275 54.190 53.050 -0.226 0.000 0.765 60 N CB -1.667 36.653 38.487 -0.278 0.000 0.988 60 N HN 0.522 nan 8.380 nan 0.000 0.543 61 H N -1.472 117.548 119.070 -0.083 0.000 2.467 61 H HA 0.375 4.931 4.556 -0.000 0.000 0.331 61 H C 1.241 176.557 175.328 -0.020 0.000 1.120 61 H CA -0.164 55.858 56.048 -0.044 0.000 1.270 61 H CB 1.184 30.929 29.762 -0.029 0.000 1.466 61 H HN -0.026 nan 8.280 nan 0.000 0.504 62 K N 2.235 122.646 120.400 0.018 0.000 2.049 62 K HA -0.158 4.162 4.320 -0.000 0.000 0.219 62 K C 0.305 176.870 176.600 -0.058 0.000 1.056 62 K CA 1.990 58.267 56.287 -0.016 0.000 0.946 62 K CB -0.917 31.598 32.500 0.025 0.000 0.723 62 K HN 0.598 nan 8.250 nan 0.000 0.453 63 T N -0.095 114.440 114.554 -0.033 0.000 2.938 63 T HA 0.576 4.926 4.350 -0.000 0.000 0.285 63 T C 0.042 174.701 174.700 -0.067 0.000 1.028 63 T CA -0.873 61.207 62.100 -0.034 0.000 1.005 63 T CB 1.281 70.163 68.868 0.023 0.000 1.157 63 T HN 0.082 nan 8.240 nan 0.000 0.550 64 I N 2.701 123.253 120.570 -0.030 0.000 2.312 64 I HA 0.238 4.408 4.170 -0.000 0.000 0.291 64 I C 1.303 177.453 176.117 0.056 0.000 1.031 64 I CA -0.515 60.780 61.300 -0.008 0.000 1.293 64 I CB 0.923 38.908 38.000 -0.025 0.000 1.403 64 I HN 0.744 nan 8.210 nan 0.000 0.484 65 T N 2.522 117.151 114.554 0.124 0.000 2.810 65 T HA 0.416 4.766 4.350 -0.000 0.000 0.277 65 T C 1.144 175.879 174.700 0.057 0.000 0.973 65 T CA -0.200 61.960 62.100 0.100 0.000 0.949 65 T CB 1.612 70.549 68.868 0.114 0.000 1.075 65 T HN 0.584 nan 8.240 nan 0.000 0.537 66 A N 0.095 122.941 122.820 0.043 0.000 2.067 66 A HA 0.110 4.430 4.320 -0.000 0.000 0.217 66 A C 2.224 179.827 177.584 0.032 0.000 1.156 66 A CA 0.714 52.767 52.037 0.027 0.000 0.683 66 A CB -0.636 18.379 19.000 0.025 0.000 0.808 66 A HN 0.888 nan 8.150 nan 0.000 0.455 67 K N -0.078 120.345 120.400 0.038 0.000 2.167 67 K HA -0.047 4.273 4.320 -0.000 0.000 0.203 67 K C 1.004 177.627 176.600 0.038 0.000 1.052 67 K CA 1.128 57.434 56.287 0.033 0.000 0.956 67 K CB -0.051 32.461 32.500 0.021 0.000 0.735 67 K HN 0.281 nan 8.250 nan 0.000 0.451 68 D N 1.072 121.506 120.400 0.057 0.000 2.144 68 D HA -0.079 4.561 4.640 -0.000 0.000 0.200 68 D C 1.794 178.104 176.300 0.017 0.000 0.978 68 D CA 1.002 55.035 54.000 0.056 0.000 0.833 68 D CB 0.009 40.858 40.800 0.082 0.000 0.961 68 D HN 0.166 nan 8.370 nan 0.000 0.470 69 I N 0.307 120.884 120.570 0.012 0.000 2.406 69 I HA -0.146 4.024 4.170 -0.000 0.000 0.249 69 I C 2.283 178.410 176.117 0.017 0.000 1.122 69 I CA 0.436 61.733 61.300 -0.004 0.000 1.431 69 I CB -0.022 37.975 38.000 -0.005 0.000 1.087 69 I HN -0.048 nan 8.210 nan 0.000 0.424 70 L N 0.136 121.377 121.223 0.031 0.000 2.141 70 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 70 L C 2.551 179.442 176.870 0.036 0.000 1.094 70 L CA 1.412 56.279 54.840 0.046 0.000 0.763 70 L CB -0.456 41.630 42.059 0.045 0.000 0.908 70 L HN 0.331 nan 8.230 nan 0.000 0.437 71 Q N -1.011 118.802 119.800 0.021 0.000 2.137 71 Q HA -0.119 4.221 4.340 -0.000 0.000 0.198 71 Q C 2.135 178.131 176.000 -0.007 0.000 0.960 71 Q CA 1.666 57.475 55.803 0.010 0.000 0.847 71 Q CB -0.058 28.687 28.738 0.011 0.000 0.915 71 Q HN 0.407 nan 8.270 nan 0.000 0.448 72 T N 1.448 115.990 114.554 -0.021 0.000 2.867 72 T HA -0.055 4.295 4.350 -0.000 0.000 0.268 72 T C 1.814 176.491 174.700 -0.038 0.000 1.057 72 T CA 0.727 62.792 62.100 -0.058 0.000 1.136 72 T CB -0.058 68.751 68.868 -0.099 0.000 0.874 72 T HN 0.162 nan 8.240 nan 0.000 0.466 73 L N 1.192 122.423 121.223 0.013 0.000 2.056 73 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 73 L C 3.119 180.017 176.870 0.047 0.000 1.078 73 L CA 1.651 56.540 54.840 0.081 0.000 0.749 73 L CB -1.018 41.114 42.059 0.122 0.000 0.901 73 L HN 0.424 nan 8.230 nan 0.000 0.433 74 T N -3.256 111.310 114.554 0.021 0.000 2.915 74 T HA -0.241 4.109 4.350 -0.000 0.000 0.269 74 T C 1.622 176.298 174.700 -0.041 0.000 1.071 74 T CA 1.370 63.468 62.100 -0.004 0.000 1.132 74 T CB -0.187 68.685 68.868 0.008 0.000 0.878 74 T HN 0.391 nan 8.240 nan 0.000 0.479 75 E N 0.619 120.794 120.200 -0.042 0.000 2.208 75 E HA 0.054 4.404 4.350 -0.000 0.000 0.193 75 E C 1.699 178.243 176.600 -0.093 0.000 0.988 75 E CA 0.452 56.815 56.400 -0.061 0.000 0.828 75 E CB -0.154 29.512 29.700 -0.057 0.000 0.763 75 E HN 0.559 nan 8.360 nan 0.000 0.478 76 L N 0.489 121.651 121.223 -0.102 0.000 2.611 76 L HA 0.116 4.456 4.340 -0.000 0.000 0.229 76 L C -0.148 176.477 176.870 -0.408 0.000 1.137 76 L CA 0.111 54.860 54.840 -0.151 0.000 0.901 76 L CB 0.187 42.245 42.059 -0.003 0.000 1.098 76 L HN 0.094 nan 8.230 nan 0.000 0.456 77 D N -1.474 118.727 120.400 -0.331 0.000 3.059 77 D HA -0.213 4.427 4.640 -0.000 0.000 0.208 77 D C -0.036 175.952 176.300 -0.520 0.000 1.079 77 D CA 0.965 54.726 54.000 -0.399 0.000 0.986 77 D CB -1.463 39.085 40.800 -0.421 0.000 1.090 77 D HN 0.225 nan 8.370 nan 0.000 0.428 78 F N 0.569 120.378 119.950 -0.234 0.000 2.732 78 F HA 0.272 4.799 4.527 0.000 0.000 0.312 78 F C 1.608 177.206 175.800 -0.337 0.000 1.240 78 F CA -0.370 57.309 58.000 -0.536 0.000 1.211 78 F CB 0.523 38.952 39.000 -0.952 0.000 1.331 78 F HN -0.066 nan 8.300 nan 0.000 0.537 79 E N 0.355 120.544 120.200 -0.019 0.000 2.371 79 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 79 E C 1.946 178.631 176.600 0.142 0.000 1.012 79 E CA 0.962 57.395 56.400 0.055 0.000 0.860 79 E CB 0.326 30.040 29.700 0.023 0.000 0.811 79 E HN 0.460 nan 8.360 nan 0.000 0.502 80 S N -0.173 115.647 115.700 0.201 0.000 2.474 80 S HA -0.101 4.369 4.470 -0.000 0.000 0.235 80 S C 1.412 176.258 174.600 0.409 0.000 0.997 80 S CA 0.345 58.709 58.200 0.273 0.000 0.949 80 S CB -0.324 63.048 63.200 0.286 0.000 0.766 80 S HN 0.178 nan 8.310 nan 0.000 0.517 81 F N 2.097 122.105 119.950 0.097 0.000 2.149 81 F HA 0.123 4.650 4.527 0.000 0.000 0.294 81 F C 2.575 178.409 175.800 0.057 0.000 1.095 81 F CA -0.703 57.339 58.000 0.070 0.000 1.276 81 F CB -1.408 37.647 39.000 0.090 0.000 1.023 81 F HN 0.032 nan 8.300 nan 0.000 0.480 82 V N 1.004 121.084 119.914 0.277 0.000 2.313 82 V HA -0.297 3.823 4.120 -0.000 0.000 0.253 82 V C -0.284 175.876 176.094 0.110 0.000 1.070 82 V CA 2.188 64.584 62.300 0.160 0.000 1.057 82 V CB -2.144 29.748 31.823 0.116 0.000 0.653 82 V HN 0.198 nan 8.190 nan 0.000 0.450 83 P HA -0.112 nan 4.420 nan 0.000 0.211 83 P C 2.101 179.432 177.300 0.052 0.000 1.179 83 P CA 2.213 65.353 63.100 0.066 0.000 0.910 83 P CB -0.230 31.507 31.700 0.062 0.000 0.785 84 S N -0.119 115.608 115.700 0.045 0.000 2.370 84 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 84 S C 1.970 176.584 174.600 0.023 0.000 1.033 84 S CA 1.270 59.481 58.200 0.018 0.000 1.011 84 S CB -1.536 61.654 63.200 -0.017 0.000 0.852 84 S HN 0.082 nan 8.310 nan 0.000 0.457 85 L N 1.171 122.420 121.223 0.043 0.000 2.191 85 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 85 L C 2.577 179.473 176.870 0.043 0.000 1.103 85 L CA 1.163 56.030 54.840 0.045 0.000 0.769 85 L CB -1.056 41.052 42.059 0.082 0.000 0.908 85 L HN 0.359 nan 8.230 nan 0.000 0.438 86 T N -1.208 113.375 114.554 0.049 0.000 2.896 86 T HA -0.124 4.226 4.350 -0.000 0.000 0.263 86 T C 1.873 176.599 174.700 0.044 0.000 1.050 86 T CA 0.892 63.020 62.100 0.046 0.000 1.140 86 T CB -0.033 68.862 68.868 0.045 0.000 0.877 86 T HN 0.398 nan 8.240 nan 0.000 0.457 87 Q N 0.987 120.810 119.800 0.038 0.000 2.079 87 Q HA -0.115 4.225 4.340 -0.000 0.000 0.200 87 Q C 1.937 177.963 176.000 0.043 0.000 0.974 87 Q CA 1.232 57.057 55.803 0.036 0.000 0.840 87 Q CB -0.231 28.523 28.738 0.027 0.000 0.898 87 Q HN 0.427 nan 8.270 nan 0.000 0.430 88 D N 1.129 121.552 120.400 0.039 0.000 2.123 88 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 88 D C 1.839 178.186 176.300 0.078 0.000 0.992 88 D CA 0.888 54.914 54.000 0.044 0.000 0.833 88 D CB -0.195 40.616 40.800 0.018 0.000 0.954 88 D HN 0.154 nan 8.370 nan 0.000 0.455 89 L N 0.533 121.797 121.223 0.067 0.000 2.141 89 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 89 L C 2.384 179.338 176.870 0.140 0.000 1.094 89 L CA 1.066 55.966 54.840 0.100 0.000 0.763 89 L CB -0.121 41.975 42.059 0.063 0.000 0.908 89 L HN 0.088 nan 8.230 nan 0.000 0.437 90 E N -0.280 119.975 120.200 0.092 0.000 2.028 90 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 90 E C 2.081 178.724 176.600 0.073 0.000 0.988 90 E CA 1.665 58.108 56.400 0.072 0.000 0.799 90 E CB 0.015 29.744 29.700 0.048 0.000 0.755 90 E HN 0.254 nan 8.360 nan 0.000 0.447 91 V N 0.724 120.684 119.914 0.077 0.000 2.407 91 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 91 V C 2.245 178.389 176.094 0.083 0.000 1.055 91 V CA 2.023 64.362 62.300 0.065 0.000 1.049 91 V CB -0.899 30.960 31.823 0.061 0.000 0.662 91 V HN 0.407 nan 8.190 nan 0.000 0.455 92 Y N 1.478 121.783 120.300 0.007 0.000 2.114 92 Y HA -0.237 4.313 4.550 -0.000 0.000 0.284 92 Y C 2.733 178.637 175.900 0.007 0.000 1.143 92 Y CA 1.847 59.951 58.100 0.008 0.000 1.135 92 Y CB -0.305 38.162 38.460 0.010 0.000 0.980 92 Y HN 0.051 nan 8.280 nan 0.000 0.499 93 R N 0.309 120.830 120.500 0.035 0.000 2.159 93 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 93 R C 2.268 178.503 176.300 -0.108 0.000 1.131 93 R CA 1.780 57.845 56.100 -0.058 0.000 0.982 93 R CB -0.138 30.196 30.300 0.055 0.000 0.868 93 R HN 0.373 nan 8.270 nan 0.000 0.453 94 K N -0.032 120.328 120.400 -0.068 0.000 2.007 94 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 94 K C 2.097 178.643 176.600 -0.090 0.000 1.047 94 K CA 1.604 57.856 56.287 -0.058 0.000 0.937 94 K CB -0.180 32.305 32.500 -0.024 0.000 0.718 94 K HN 0.132 nan 8.250 nan 0.000 0.438 95 V N -0.932 118.917 119.914 -0.110 0.000 2.568 95 V HA -0.168 3.952 4.120 -0.000 0.000 0.253 95 V C 2.018 178.017 176.094 -0.159 0.000 1.072 95 V CA 1.417 63.650 62.300 -0.112 0.000 1.084 95 V CB -0.701 31.066 31.823 -0.094 0.000 0.676 95 V HN -0.009 nan 8.190 nan 0.000 0.469 96 V N -0.028 119.731 119.914 -0.259 0.000 2.379 96 V HA -0.075 4.045 4.120 -0.000 0.000 0.245 96 V C 2.140 178.150 176.094 -0.141 0.000 1.044 96 V CA 1.768 63.915 62.300 -0.255 0.000 1.036 96 V CB -0.732 30.849 31.823 -0.403 0.000 0.664 96 V HN 0.512 nan 8.190 nan 0.000 0.453 97 K N 0.395 120.726 120.400 -0.115 0.000 3.322 97 K HA 0.100 4.420 4.320 -0.000 0.000 0.291 97 K C 0.600 177.168 176.600 -0.053 0.000 1.131 97 K CA 0.199 56.445 56.287 -0.069 0.000 1.185 97 K CB -0.098 32.370 32.500 -0.052 0.000 1.338 97 K HN 0.607 nan 8.250 nan 0.000 0.380 98 E N -0.713 119.454 120.200 -0.056 0.000 3.297 98 E HA 0.060 4.410 4.350 -0.000 0.000 0.232 98 E C 0.222 176.800 176.600 -0.036 0.000 1.143 98 E CA 0.077 56.452 56.400 -0.041 0.000 1.741 98 E CB 0.633 30.309 29.700 -0.040 0.000 1.925 98 E HN 0.133 nan 8.360 nan 0.000 0.924 99 K N 0.000 120.374 120.400 -0.043 0.000 2.780 99 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 99 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 99 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 99 K HN 0.000 nan 8.250 nan 0.000 0.543