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 2yyw_1_A DATA FIRST_RESID 1 DATA SEQUENCE APKAPADGLK MDKTKQPVVM NHSTHKAVKC GDCHHPVNGK EDYQKCATAG DATA SEQUENCE CHDNMDKKDK SAKGYYHAMH DKGTKFKSCV GCHLETAGAD AAKKKELTGC DATA SEQUENCE KGSKCHS 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.468 177.584 -0.193 0.000 1.274 1 A CA 0.000 51.958 52.037 -0.132 0.000 0.836 1 A CB 0.000 18.945 19.000 -0.091 0.000 0.831 2 P HA 0.446 nan 4.420 nan 0.000 0.265 2 P C -0.556 176.566 177.300 -0.295 0.000 1.193 2 P CA 0.257 63.115 63.100 -0.403 0.000 0.765 2 P CB 0.344 31.541 31.700 -0.837 0.000 0.823 3 K N 1.133 121.402 120.400 -0.219 0.000 2.118 3 K HA 0.694 5.014 4.320 -0.001 0.000 0.254 3 K C -0.151 176.338 176.600 -0.185 0.000 0.961 3 K CA -0.860 55.330 56.287 -0.162 0.000 0.876 3 K CB 1.162 33.593 32.500 -0.114 0.000 1.077 3 K HN 0.477 nan 8.250 nan 0.000 0.440 4 A N 2.992 125.715 122.820 -0.162 0.000 2.498 4 A HA 0.231 4.550 4.320 -0.001 0.000 0.239 4 A C -1.718 175.689 177.584 -0.295 0.000 1.068 4 A CA -0.743 51.122 52.037 -0.286 0.000 0.766 4 A CB -0.786 18.110 19.000 -0.174 0.000 1.003 4 A HN 0.609 nan 8.150 nan 0.000 0.497 5 P HA 0.435 nan 4.420 nan 0.000 0.277 5 P C -0.012 177.219 177.300 -0.115 0.000 1.271 5 P CA -0.184 62.790 63.100 -0.210 0.000 0.795 5 P CB 0.577 32.178 31.700 -0.163 0.000 1.101 6 A N 0.914 123.713 122.820 -0.035 0.000 2.507 6 A HA 0.072 4.392 4.320 -0.001 0.000 0.235 6 A C 0.339 177.963 177.584 0.067 0.000 1.070 6 A CA 0.059 52.104 52.037 0.013 0.000 0.768 6 A CB -0.741 18.267 19.000 0.013 0.000 1.011 6 A HN 0.513 nan 8.150 nan 0.000 0.502 7 D N -0.121 120.327 120.400 0.081 0.000 2.362 7 D HA 0.396 5.036 4.640 -0.001 0.000 0.238 7 D C 1.310 177.658 176.300 0.079 0.000 1.212 7 D CA 1.659 55.721 54.000 0.104 0.000 0.902 7 D CB 0.350 41.199 40.800 0.081 0.000 1.180 7 D HN 1.242 nan 8.370 nan 0.000 0.445 8 G N 0.108 108.955 108.800 0.078 0.000 2.137 8 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.237 8 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.237 8 G C 0.231 175.167 174.900 0.061 0.000 1.002 8 G CA 0.016 45.151 45.100 0.059 0.000 0.702 8 G HN 0.479 nan 8.290 nan 0.000 0.515 9 L N 0.558 121.830 121.223 0.081 0.000 2.477 9 L HA 0.456 4.796 4.340 -0.001 0.000 0.272 9 L C 0.853 177.760 176.870 0.062 0.000 1.157 9 L CA -0.203 54.685 54.840 0.081 0.000 0.889 9 L CB 0.376 42.510 42.059 0.125 0.000 1.158 9 L HN 0.192 nan 8.230 nan 0.000 0.473 10 K N 5.710 126.143 120.400 0.055 0.000 2.234 10 K HA 0.352 4.672 4.320 -0.001 0.000 0.282 10 K C -0.713 175.924 176.600 0.063 0.000 1.039 10 K CA -0.358 55.960 56.287 0.053 0.000 0.928 10 K CB 0.850 33.379 32.500 0.049 0.000 1.039 10 K HN 0.615 nan 8.250 nan 0.000 0.470 11 M N 4.582 124.222 119.600 0.067 0.000 2.063 11 M HA 0.120 4.600 4.480 -0.001 0.000 0.348 11 M C -0.773 175.595 176.300 0.113 0.000 1.180 11 M CA -0.324 55.038 55.300 0.102 0.000 1.059 11 M CB 0.855 33.514 32.600 0.099 0.000 1.544 11 M HN 0.515 nan 8.290 nan 0.000 0.447 12 D N 1.137 121.593 120.400 0.095 0.000 2.952 12 D HA 0.124 4.763 4.640 -0.001 0.000 0.373 12 D C 0.253 176.578 176.300 0.042 0.000 1.360 12 D CA -0.452 53.594 54.000 0.077 0.000 0.788 12 D CB 0.258 41.093 40.800 0.057 0.000 1.192 12 D HN 0.163 nan 8.370 nan 0.000 0.462 13 K N 0.073 120.486 120.400 0.022 0.000 2.366 13 K HA 0.081 4.400 4.320 -0.001 0.000 0.198 13 K C 1.044 177.631 176.600 -0.021 0.000 1.044 13 K CA 0.693 56.927 56.287 -0.089 0.000 0.973 13 K CB 0.035 32.293 32.500 -0.402 0.000 0.767 13 K HN 0.571 nan 8.250 nan 0.000 0.475 14 T N -2.786 111.813 114.554 0.075 0.000 2.883 14 T HA 0.364 4.714 4.350 -0.001 0.000 0.284 14 T C 0.623 175.378 174.700 0.091 0.000 1.041 14 T CA -0.839 61.323 62.100 0.103 0.000 1.007 14 T CB 1.882 70.866 68.868 0.195 0.000 1.220 14 T HN -0.167 nan 8.240 nan 0.000 0.552 15 K N 0.325 120.772 120.400 0.079 0.000 2.487 15 K HA 0.113 4.432 4.320 -0.001 0.000 0.192 15 K C 0.231 176.878 176.600 0.077 0.000 1.027 15 K CA 0.249 56.574 56.287 0.063 0.000 1.054 15 K CB 0.171 32.694 32.500 0.039 0.000 0.824 15 K HN 0.394 nan 8.250 nan 0.000 0.510 16 Q N 1.098 120.969 119.800 0.119 0.000 2.851 16 Q HA 0.219 4.559 4.340 -0.001 0.000 0.331 16 Q C -2.591 173.558 176.000 0.248 0.000 0.979 16 Q CA -1.734 54.164 55.803 0.160 0.000 0.955 16 Q CB 0.884 29.669 28.738 0.079 0.000 1.298 16 Q HN 0.118 nan 8.270 nan 0.000 0.432 17 P HA 0.197 nan 4.420 nan 0.000 0.272 17 P C -0.206 177.167 177.300 0.122 0.000 1.223 17 P CA -0.195 62.991 63.100 0.144 0.000 0.784 17 P CB 1.321 33.080 31.700 0.099 0.000 0.923 18 V N 1.917 121.873 119.914 0.070 0.000 2.841 18 V HA 0.248 4.367 4.120 -0.001 0.000 0.310 18 V C 0.041 176.135 176.094 -0.001 0.000 1.090 18 V CA -0.874 61.421 62.300 -0.009 0.000 0.930 18 V CB 2.546 34.304 31.823 -0.108 0.000 1.014 18 V HN 0.240 nan 8.190 nan 0.000 0.425 19 V N 4.774 124.684 119.914 -0.006 0.000 2.439 19 V HA 0.456 4.575 4.120 -0.001 0.000 0.282 19 V C 0.027 176.121 176.094 -0.001 0.000 1.039 19 V CA -0.348 61.959 62.300 0.011 0.000 0.913 19 V CB 1.455 33.292 31.823 0.024 0.000 0.983 19 V HN 0.880 nan 8.190 nan 0.000 0.460 20 M N 6.110 125.710 119.600 0.001 0.000 2.129 20 M HA 0.487 4.966 4.480 -0.001 0.000 0.348 20 M C -0.660 175.660 176.300 0.033 0.000 1.116 20 M CA 0.058 55.338 55.300 -0.033 0.000 1.022 20 M CB 0.781 33.318 32.600 -0.105 0.000 1.599 20 M HN 0.523 nan 8.290 nan 0.000 0.449 21 N N 3.717 122.460 118.700 0.072 0.000 2.444 21 N HA 0.188 4.927 4.740 -0.001 0.000 0.262 21 N C -0.161 175.451 175.510 0.170 0.000 0.974 21 N CA -0.267 52.863 53.050 0.132 0.000 0.933 21 N CB 0.850 39.403 38.487 0.109 0.000 1.137 21 N HN 0.757 nan 8.380 nan 0.000 0.498 22 H N 0.392 119.539 119.070 0.128 0.000 2.457 22 H HA -0.103 4.453 4.556 -0.001 0.000 0.294 22 H C 1.931 177.346 175.328 0.144 0.000 1.064 22 H CA 1.783 57.918 56.048 0.145 0.000 1.330 22 H CB 0.417 30.239 29.762 0.099 0.000 1.395 22 H HN 0.564 nan 8.280 nan 0.000 0.541 23 S N -0.501 115.316 115.700 0.195 0.000 2.423 23 S HA -0.152 4.318 4.470 -0.001 0.000 0.231 23 S C 2.085 176.714 174.600 0.048 0.000 1.014 23 S CA 1.229 59.495 58.200 0.110 0.000 0.965 23 S CB -0.628 62.615 63.200 0.071 0.000 0.785 23 S HN 0.578 nan 8.310 nan 0.000 0.495 24 T N -1.909 112.654 114.554 0.015 0.000 3.118 24 T HA 0.124 4.474 4.350 -0.001 0.000 0.260 24 T C 0.781 175.284 174.700 -0.328 0.000 1.139 24 T CA 0.661 62.668 62.100 -0.155 0.000 1.085 24 T CB -0.559 68.183 68.868 -0.210 0.000 0.934 24 T HN 0.651 nan 8.240 nan 0.000 0.518 25 H N -0.156 118.911 119.070 -0.005 0.000 2.528 25 H HA 0.430 4.986 4.556 -0.001 0.000 0.282 25 H C 1.677 177.016 175.328 0.018 0.000 1.097 25 H CA -0.384 55.657 56.048 -0.011 0.000 1.121 25 H CB 0.424 30.149 29.762 -0.061 0.000 1.590 25 H HN 0.266 nan 8.280 nan 0.000 0.553 26 K N 0.609 121.063 120.400 0.090 0.000 2.209 26 K HA -0.046 4.273 4.320 -0.001 0.000 0.204 26 K C 1.963 178.600 176.600 0.062 0.000 1.048 26 K CA 0.950 57.287 56.287 0.084 0.000 0.940 26 K CB 0.119 32.652 32.500 0.055 0.000 0.729 26 K HN 0.260 nan 8.250 nan 0.000 0.451 27 A N 1.101 123.944 122.820 0.038 0.000 2.209 27 A HA 0.011 4.331 4.320 -0.001 0.000 0.212 27 A C 0.742 178.354 177.584 0.047 0.000 1.158 27 A CA 0.426 52.482 52.037 0.030 0.000 0.742 27 A CB 0.037 19.041 19.000 0.007 0.000 0.790 27 A HN -0.001 nan 8.150 nan 0.000 0.472 28 V N 0.795 120.752 119.914 0.072 0.000 2.427 28 V HA 0.183 4.303 4.120 -0.001 0.000 0.286 28 V C 0.419 176.559 176.094 0.076 0.000 1.034 28 V CA -0.970 61.374 62.300 0.074 0.000 0.893 28 V CB 1.435 33.313 31.823 0.090 0.000 0.982 28 V HN 0.475 nan 8.190 nan 0.000 0.452 29 K N 2.622 123.061 120.400 0.065 0.000 2.436 29 K HA 0.045 4.364 4.320 -0.001 0.000 0.275 29 K C 1.078 177.731 176.600 0.088 0.000 0.999 29 K CA -0.300 56.032 56.287 0.075 0.000 0.980 29 K CB 0.554 33.092 32.500 0.064 0.000 0.919 29 K HN 0.852 nan 8.250 nan 0.000 0.484 30 C N 3.078 122.461 119.300 0.138 0.000 2.401 30 C HA -0.124 4.336 4.460 -0.001 0.000 0.276 30 C C 2.245 177.302 174.990 0.112 0.000 1.233 30 C CA 1.213 60.361 59.018 0.216 0.000 1.753 30 C CB -1.209 26.734 27.740 0.337 0.000 2.029 30 C HN 1.025 nan 8.230 nan 0.000 0.478 31 G N -0.380 108.458 108.800 0.064 0.000 2.848 31 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.208 31 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.208 31 G C 0.937 175.791 174.900 -0.077 0.000 1.152 31 G CA 0.406 45.483 45.100 -0.038 0.000 0.789 31 G HN 0.469 nan 8.290 nan 0.000 0.531 32 D N -0.421 119.959 120.400 -0.034 0.000 2.269 32 D HA -0.011 4.629 4.640 -0.001 0.000 0.208 32 D C 2.101 178.327 176.300 -0.123 0.000 0.963 32 D CA 0.499 54.482 54.000 -0.028 0.000 0.864 32 D CB 0.156 40.967 40.800 0.017 0.000 0.936 32 D HN 0.330 nan 8.370 nan 0.000 0.505 33 C N -0.684 118.486 119.300 -0.217 0.000 2.480 33 C HA 0.093 4.552 4.460 -0.001 0.000 0.304 33 C C 1.081 175.761 174.990 -0.517 0.000 1.399 33 C CA -0.240 58.554 59.018 -0.374 0.000 1.900 33 C CB -0.544 26.895 27.740 -0.500 0.000 2.194 33 C HN 0.336 nan 8.230 nan 0.000 0.550 34 H N 2.383 121.241 119.070 -0.353 0.000 2.998 34 H HA 0.159 4.715 4.556 -0.001 0.000 0.241 34 H C 0.147 175.093 175.328 -0.637 0.000 1.852 34 H CA 0.228 55.903 56.048 -0.621 0.000 1.419 34 H CB -0.892 28.229 29.762 -1.068 0.000 1.793 34 H HN 0.728 nan 8.280 nan 0.000 0.553 35 H N -0.331 118.453 119.070 -0.476 0.000 2.603 35 H HA 0.317 4.872 4.556 -0.001 0.000 0.370 35 H C -2.688 172.409 175.328 -0.385 0.000 1.225 35 H CA -2.679 52.989 56.048 -0.633 0.000 1.410 35 H CB -0.152 28.692 29.762 -1.529 0.000 1.495 35 H HN 0.112 nan 8.280 nan 0.000 0.602 36 P HA 0.073 nan 4.420 nan 0.000 0.268 36 P C -0.875 176.514 177.300 0.150 0.000 1.205 36 P CA -0.045 63.075 63.100 0.032 0.000 0.771 36 P CB 0.711 32.471 31.700 0.101 0.000 0.858 37 V N 4.037 123.992 119.914 0.069 0.000 2.569 37 V HA 0.276 4.395 4.120 -0.001 0.000 0.301 37 V C 0.131 176.263 176.094 0.064 0.000 1.044 37 V CA -0.697 61.660 62.300 0.095 0.000 0.874 37 V CB 1.379 33.229 31.823 0.044 0.000 1.002 37 V HN 0.623 nan 8.190 nan 0.000 0.424 38 N N 3.683 122.427 118.700 0.072 0.000 2.721 38 N HA -0.220 4.519 4.740 -0.001 0.000 0.249 38 N C 1.177 176.717 175.510 0.050 0.000 1.072 38 N CA 1.614 54.695 53.050 0.053 0.000 0.710 38 N CB -0.947 37.563 38.487 0.038 0.000 0.993 38 N HN 1.647 nan 8.380 nan 0.000 0.547 39 G N -1.353 107.484 108.800 0.062 0.000 2.179 39 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.260 39 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.260 39 G C -0.080 174.849 174.900 0.050 0.000 0.977 39 G CA 0.924 46.057 45.100 0.057 0.000 0.641 39 G HN 0.534 nan 8.290 nan 0.000 0.533 40 K N 0.610 121.036 120.400 0.043 0.000 2.443 40 K HA 0.433 4.753 4.320 -0.001 0.000 0.252 40 K C -0.213 176.396 176.600 0.016 0.000 0.933 40 K CA -0.812 55.499 56.287 0.040 0.000 0.792 40 K CB 1.984 34.509 32.500 0.041 0.000 1.185 40 K HN 0.294 nan 8.250 nan 0.000 0.425 41 E N 1.964 122.175 120.200 0.019 0.000 2.529 41 E HA -0.113 4.237 4.350 -0.001 0.000 0.259 41 E C -0.636 175.901 176.600 -0.105 0.000 0.966 41 E CA 0.622 56.974 56.400 -0.080 0.000 0.937 41 E CB 0.422 30.115 29.700 -0.011 0.000 0.923 41 E HN 0.324 nan 8.360 nan 0.000 0.468 42 D N 2.716 122.943 120.400 -0.288 0.000 2.303 42 D HA 0.088 4.728 4.640 -0.001 0.000 0.236 42 D C -0.616 175.512 176.300 -0.287 0.000 1.068 42 D CA -0.385 53.502 54.000 -0.189 0.000 0.830 42 D CB 0.633 41.318 40.800 -0.191 0.000 1.109 42 D HN 0.470 nan 8.370 nan 0.000 0.496 43 Y N 1.521 121.768 120.300 -0.089 0.000 2.524 43 Y HA 0.134 4.683 4.550 -0.001 0.000 0.266 43 Y C 1.181 177.038 175.900 -0.072 0.000 1.180 43 Y CA -0.355 57.650 58.100 -0.159 0.000 1.244 43 Y CB 0.496 38.789 38.460 -0.278 0.000 1.125 43 Y HN 0.216 nan 8.280 nan 0.000 0.524 44 Q N 0.858 120.699 119.800 0.067 0.000 2.492 44 Q HA 0.089 4.429 4.340 -0.001 0.000 0.238 44 Q C 0.039 176.093 176.000 0.090 0.000 1.045 44 Q CA -0.213 55.627 55.803 0.062 0.000 0.934 44 Q CB 0.680 29.440 28.738 0.036 0.000 1.276 44 Q HN 0.202 nan 8.270 nan 0.000 0.521 45 K N 0.303 120.755 120.400 0.087 0.000 2.485 45 K HA -0.060 4.260 4.320 -0.001 0.000 0.277 45 K C 0.695 177.373 176.600 0.131 0.000 0.990 45 K CA -0.401 55.952 56.287 0.110 0.000 0.994 45 K CB 0.397 32.948 32.500 0.085 0.000 0.906 45 K HN 0.718 nan 8.250 nan 0.000 0.488 46 C N 1.741 121.146 119.300 0.175 0.000 2.419 46 C HA -0.117 4.343 4.460 -0.001 0.000 0.281 46 C C 1.970 177.160 174.990 0.333 0.000 1.336 46 C CA 0.889 60.058 59.018 0.251 0.000 1.770 46 C CB -0.933 26.941 27.740 0.224 0.000 1.929 46 C HN 0.853 nan 8.230 nan 0.000 0.509 47 A N -0.084 122.883 122.820 0.244 0.000 2.415 47 A HA 0.250 4.569 4.320 -0.001 0.000 0.248 47 A C 0.790 178.414 177.584 0.066 0.000 1.299 47 A CA 0.113 52.237 52.037 0.146 0.000 0.899 47 A CB -0.496 18.446 19.000 -0.098 0.000 0.997 47 A HN 0.488 nan 8.150 nan 0.000 0.506 48 T N 1.900 116.497 114.554 0.071 0.000 2.934 48 T HA 0.292 4.641 4.350 -0.001 0.000 0.321 48 T C 0.884 175.598 174.700 0.023 0.000 1.080 48 T CA 0.615 62.737 62.100 0.037 0.000 1.132 48 T CB 0.401 69.291 68.868 0.036 0.000 1.039 48 T HN 0.687 nan 8.240 nan 0.000 0.543 49 A N 1.998 124.825 122.820 0.012 0.000 2.546 49 A HA 0.462 4.782 4.320 -0.001 0.000 0.243 49 A C 1.696 179.281 177.584 0.001 0.000 1.063 49 A CA 0.274 52.315 52.037 0.006 0.000 0.757 49 A CB -0.906 18.097 19.000 0.004 0.000 0.991 49 A HN 1.700 nan 8.150 nan 0.000 0.503 50 G N 0.518 109.316 108.800 -0.003 0.000 2.225 50 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.254 50 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.254 50 G C 0.710 175.584 174.900 -0.043 0.000 0.988 50 G CA 0.608 45.700 45.100 -0.014 0.000 0.625 50 G HN 1.055 nan 8.290 nan 0.000 0.527 51 C N -0.626 118.642 119.300 -0.053 0.000 2.057 51 C HA 0.581 5.041 4.460 -0.001 0.000 0.076 51 C C 1.109 175.968 174.990 -0.219 0.000 2.621 51 C CA -0.267 58.658 59.018 -0.155 0.000 1.872 51 C CB -0.307 27.403 27.740 -0.050 0.000 2.708 51 C HN 0.468 nan 8.230 nan 0.000 0.295 52 H N 2.025 121.188 119.070 0.154 0.000 2.680 52 H HA 0.132 4.687 4.556 -0.001 0.000 0.224 52 H C -0.233 175.212 175.328 0.195 0.000 1.866 52 H CA 0.279 56.454 56.048 0.212 0.000 1.302 52 H CB -0.586 29.350 29.762 0.289 0.000 1.709 52 H HN 0.650 nan 8.280 nan 0.000 0.537 53 D N -1.115 119.372 120.400 0.146 0.000 2.349 53 D HA -0.099 4.541 4.640 -0.001 0.000 0.214 53 D C 0.469 176.816 176.300 0.078 0.000 1.063 53 D CA -0.229 53.819 54.000 0.079 0.000 0.847 53 D CB 0.154 40.974 40.800 0.033 0.000 0.933 53 D HN 0.056 nan 8.370 nan 0.000 0.513 54 N N 1.253 120.031 118.700 0.129 0.000 2.415 54 N HA 0.044 4.783 4.740 -0.001 0.000 0.246 54 N C 0.297 175.896 175.510 0.149 0.000 1.078 54 N CA -0.176 52.942 53.050 0.113 0.000 0.942 54 N CB 0.696 39.249 38.487 0.111 0.000 1.140 54 N HN -0.052 nan 8.380 nan 0.000 0.501 55 M N 0.816 120.472 119.600 0.093 0.000 2.530 55 M HA 0.070 4.549 4.480 -0.001 0.000 0.231 55 M C 0.167 176.522 176.300 0.092 0.000 1.180 55 M CA 0.087 55.446 55.300 0.099 0.000 0.985 55 M CB -0.787 31.830 32.600 0.028 0.000 1.623 55 M HN 0.432 nan 8.290 nan 0.000 0.475 56 D N 2.318 122.765 120.400 0.080 0.000 2.336 56 D HA 0.031 4.670 4.640 -0.001 0.000 0.249 56 D C 0.898 177.225 176.300 0.046 0.000 1.213 56 D CA 0.111 54.136 54.000 0.041 0.000 0.870 56 D CB 1.101 41.915 40.800 0.022 0.000 1.076 56 D HN 0.390 nan 8.370 nan 0.000 0.483 57 K N 2.923 123.308 120.400 -0.025 0.000 2.555 57 K HA -0.051 4.269 4.320 -0.001 0.000 0.193 57 K C 0.937 177.406 176.600 -0.219 0.000 1.032 57 K CA 0.630 56.829 56.287 -0.146 0.000 1.004 57 K CB 0.296 32.549 32.500 -0.412 0.000 0.804 57 K HN 0.200 nan 8.250 nan 0.000 0.496 58 K N 0.922 121.256 120.400 -0.111 0.000 2.379 58 K HA 0.002 4.322 4.320 -0.001 0.000 0.194 58 K C -0.200 176.390 176.600 -0.017 0.000 1.031 58 K CA 0.072 56.311 56.287 -0.081 0.000 1.037 58 K CB 0.134 32.590 32.500 -0.073 0.000 0.824 58 K HN 0.202 nan 8.250 nan 0.000 0.516 59 D N 1.142 121.553 120.400 0.018 0.000 2.389 59 D HA -0.008 4.631 4.640 -0.001 0.000 0.247 59 D C 0.463 176.754 176.300 -0.014 0.000 1.128 59 D CA 0.374 54.383 54.000 0.015 0.000 0.884 59 D CB 0.747 41.576 40.800 0.049 0.000 1.194 59 D HN -0.223 nan 8.370 nan 0.000 0.441 60 K N 1.674 121.992 120.400 -0.137 0.000 2.438 60 K HA 0.111 4.431 4.320 -0.001 0.000 0.205 60 K C 0.342 176.644 176.600 -0.497 0.000 1.033 60 K CA -0.218 55.794 56.287 -0.458 0.000 1.089 60 K CB 0.160 32.466 32.500 -0.323 0.000 0.857 60 K HN 0.493 nan 8.250 nan 0.000 0.522 61 S N -0.032 115.559 115.700 -0.182 0.000 2.641 61 S HA 0.319 4.789 4.470 -0.001 0.000 0.261 61 S C 1.373 175.996 174.600 0.039 0.000 1.257 61 S CA 0.058 58.216 58.200 -0.070 0.000 0.983 61 S CB 1.275 64.469 63.200 -0.010 0.000 0.990 61 S HN 0.159 nan 8.310 nan 0.000 0.572 62 A N 0.097 122.970 122.820 0.089 0.000 2.239 62 A HA 0.098 4.418 4.320 -0.001 0.000 0.209 62 A C 1.838 179.513 177.584 0.152 0.000 1.171 62 A CA 0.685 52.828 52.037 0.177 0.000 0.768 62 A CB -0.583 18.479 19.000 0.103 0.000 0.790 62 A HN 0.835 nan 8.150 nan 0.000 0.478 63 K N -0.354 120.121 120.400 0.126 0.000 2.367 63 K HA 0.095 4.415 4.320 -0.001 0.000 0.194 63 K C 0.875 177.638 176.600 0.272 0.000 1.027 63 K CA 0.281 56.641 56.287 0.121 0.000 1.075 63 K CB 0.341 32.879 32.500 0.065 0.000 0.845 63 K HN 0.361 nan 8.250 nan 0.000 0.529 64 G N 0.665 109.648 108.800 0.306 0.000 2.367 64 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.280 64 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.280 64 G C 0.112 175.265 174.900 0.423 0.000 1.175 64 G CA -0.189 45.106 45.100 0.324 0.000 1.001 64 G HN 0.201 nan 8.290 nan 0.000 0.437 65 Y N 3.672 124.131 120.300 0.264 0.000 2.114 65 Y HA -0.239 4.311 4.550 -0.001 0.000 0.284 65 Y C 2.367 178.384 175.900 0.196 0.000 1.143 65 Y CA 1.954 60.178 58.100 0.208 0.000 1.135 65 Y CB -0.189 38.381 38.460 0.183 0.000 0.980 65 Y HN 0.658 nan 8.280 nan 0.000 0.499 66 Y N 0.200 120.627 120.300 0.212 0.000 2.081 66 Y HA -0.371 4.179 4.550 -0.000 0.000 0.280 66 Y C 2.758 178.771 175.900 0.187 0.000 1.163 66 Y CA 2.437 60.643 58.100 0.176 0.000 1.135 66 Y CB -1.094 37.439 38.460 0.122 0.000 0.970 66 Y HN 0.422 nan 8.280 nan 0.000 0.498 67 H N 0.011 119.236 119.070 0.258 0.000 2.353 67 H HA -0.197 4.359 4.556 -0.001 0.000 0.298 67 H C 2.076 177.378 175.328 -0.043 0.000 1.103 67 H CA 2.046 58.177 56.048 0.137 0.000 1.293 67 H CB -0.569 29.282 29.762 0.147 0.000 1.372 67 H HN 0.392 nan 8.280 nan 0.000 0.501 68 A N 0.090 122.766 122.820 -0.241 0.000 2.067 68 A HA -0.083 4.237 4.320 -0.001 0.000 0.219 68 A C 1.992 179.279 177.584 -0.495 0.000 1.158 68 A CA 1.618 53.381 52.037 -0.456 0.000 0.661 68 A CB -0.253 18.356 19.000 -0.652 0.000 0.801 68 A HN 0.468 nan 8.150 nan 0.000 0.452 69 M N -2.073 117.213 119.600 -0.524 0.000 2.516 69 M HA 0.158 4.637 4.480 -0.001 0.000 0.259 69 M C 1.109 176.939 176.300 -0.783 0.000 1.146 69 M CA 1.110 55.999 55.300 -0.684 0.000 1.122 69 M CB -0.906 31.192 32.600 -0.838 0.000 1.341 69 M HN 0.570 nan 8.290 nan 0.000 0.478 70 H N -0.962 117.806 119.070 -0.504 0.000 3.017 70 H HA 0.237 4.792 4.556 -0.000 0.000 0.255 70 H C -0.191 174.989 175.328 -0.247 0.000 0.990 70 H CA -0.211 55.586 56.048 -0.420 0.000 1.205 70 H CB 0.731 30.093 29.762 -0.666 0.000 1.460 70 H HN 0.112 nan 8.280 nan 0.000 0.478 71 D N 0.980 121.287 120.400 -0.156 0.000 2.294 71 D HA 0.234 4.873 4.640 -0.001 0.000 0.250 71 D C 0.028 176.264 176.300 -0.106 0.000 1.058 71 D CA -0.309 53.648 54.000 -0.070 0.000 0.950 71 D CB 1.521 42.317 40.800 -0.006 0.000 1.158 71 D HN 0.101 nan 8.370 nan 0.000 0.453 72 K N -0.516 119.864 120.400 -0.033 0.000 2.098 72 K HA 0.509 4.829 4.320 -0.001 0.000 0.244 72 K C 0.835 177.420 176.600 -0.024 0.000 1.014 72 K CA -0.555 55.710 56.287 -0.036 0.000 0.917 72 K CB 0.927 33.421 32.500 -0.010 0.000 1.072 72 K HN 0.553 nan 8.250 nan 0.000 0.477 73 G N 0.871 109.650 108.800 -0.035 0.000 2.160 73 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.251 73 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.251 73 G C 0.136 175.010 174.900 -0.043 0.000 1.008 73 G CA 0.674 45.757 45.100 -0.029 0.000 0.724 73 G HN 0.670 nan 8.290 nan 0.000 0.514 74 T N -2.743 111.763 114.554 -0.080 0.000 2.918 74 T HA 0.597 4.947 4.350 -0.001 0.000 0.283 74 T C 1.267 175.848 174.700 -0.198 0.000 1.001 74 T CA 0.194 62.226 62.100 -0.113 0.000 1.041 74 T CB 2.186 70.949 68.868 -0.174 0.000 1.028 74 T HN 0.225 nan 8.240 nan 0.000 0.511 75 K N -0.174 120.035 120.400 -0.318 0.000 2.147 75 K HA -0.002 4.318 4.320 -0.001 0.000 0.205 75 K C -0.498 175.587 176.600 -0.859 0.000 1.049 75 K CA 0.922 56.846 56.287 -0.604 0.000 0.936 75 K CB -0.080 31.921 32.500 -0.832 0.000 0.722 75 K HN 0.602 nan 8.250 nan 0.000 0.446 76 F N 1.345 121.211 119.950 -0.140 0.000 2.508 76 F HA 0.357 4.884 4.527 -0.001 0.000 0.325 76 F C -0.136 175.579 175.800 -0.141 0.000 1.090 76 F CA -1.217 56.702 58.000 -0.136 0.000 0.945 76 F CB 1.288 40.186 39.000 -0.170 0.000 1.156 76 F HN -0.344 nan 8.300 nan 0.000 0.463 77 K N 1.710 122.130 120.400 0.033 0.000 2.448 77 K HA 0.221 4.540 4.320 -0.001 0.000 0.278 77 K C 0.356 176.896 176.600 -0.100 0.000 1.009 77 K CA -0.125 56.135 56.287 -0.045 0.000 0.995 77 K CB 0.685 33.168 32.500 -0.029 0.000 0.917 77 K HN 0.820 nan 8.250 nan 0.000 0.481 78 S N 1.025 116.623 115.700 -0.169 0.000 2.655 78 S HA 0.070 4.539 4.470 -0.001 0.000 0.265 78 S C 1.534 175.948 174.600 -0.309 0.000 1.240 78 S CA -0.906 57.135 58.200 -0.265 0.000 0.986 78 S CB 0.829 63.835 63.200 -0.323 0.000 0.985 78 S HN 0.715 nan 8.310 nan 0.000 0.562 79 C N 0.404 119.448 119.300 -0.427 0.000 2.367 79 C HA -0.097 4.363 4.460 -0.001 0.000 0.276 79 C C 2.744 177.375 174.990 -0.599 0.000 1.195 79 C CA 0.770 59.446 59.018 -0.570 0.000 1.756 79 C CB -1.858 25.501 27.740 -0.636 0.000 2.046 79 C HN 0.763 nan 8.230 nan 0.000 0.453 80 V N 1.428 121.074 119.914 -0.448 0.000 2.379 80 V HA -0.036 4.083 4.120 -0.001 0.000 0.245 80 V C 2.719 178.732 176.094 -0.135 0.000 1.044 80 V CA 2.285 64.428 62.300 -0.262 0.000 1.036 80 V CB -1.592 30.124 31.823 -0.178 0.000 0.664 80 V HN 0.680 nan 8.190 nan 0.000 0.453 81 G N -1.227 107.486 108.800 -0.146 0.000 2.446 81 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.217 81 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.217 81 G C 1.909 176.786 174.900 -0.039 0.000 1.168 81 G CA 1.273 46.324 45.100 -0.081 0.000 0.771 81 G HN 0.534 nan 8.290 nan 0.000 0.551 82 C N 0.093 119.365 119.300 -0.047 0.000 2.446 82 C HA 0.021 4.480 4.460 -0.001 0.000 0.277 82 C C 2.535 177.600 174.990 0.125 0.000 1.275 82 C CA 1.256 60.292 59.018 0.031 0.000 1.727 82 C CB -1.353 26.411 27.740 0.039 0.000 2.010 82 C HN 0.624 nan 8.230 nan 0.000 0.486 83 H N -0.274 118.768 119.070 -0.048 0.000 2.421 83 H HA -0.093 4.462 4.556 -0.001 0.000 0.298 83 H C 2.232 177.540 175.328 -0.033 0.000 1.087 83 H CA 1.506 57.531 56.048 -0.040 0.000 1.330 83 H CB -0.090 29.643 29.762 -0.048 0.000 1.388 83 H HN 0.453 nan 8.280 nan 0.000 0.526 84 L N 0.689 121.968 121.223 0.095 0.000 2.083 84 L HA -0.188 4.152 4.340 -0.001 0.000 0.209 84 L C 2.255 179.140 176.870 0.025 0.000 1.083 84 L CA 1.301 56.167 54.840 0.043 0.000 0.752 84 L CB -0.193 41.880 42.059 0.024 0.000 0.899 84 L HN 0.361 nan 8.230 nan 0.000 0.433 85 E N -0.893 119.322 120.200 0.024 0.000 2.106 85 E HA -0.160 4.190 4.350 -0.001 0.000 0.192 85 E C 2.060 178.662 176.600 0.004 0.000 0.984 85 E CA 1.582 57.989 56.400 0.011 0.000 0.806 85 E CB -0.058 29.648 29.700 0.009 0.000 0.750 85 E HN 0.436 nan 8.360 nan 0.000 0.458 86 T N 0.922 115.479 114.554 0.005 0.000 2.746 86 T HA -0.142 4.208 4.350 -0.001 0.000 0.267 86 T C 2.004 176.682 174.700 -0.036 0.000 1.039 86 T CA 1.230 63.315 62.100 -0.025 0.000 1.142 86 T CB -0.170 68.664 68.868 -0.058 0.000 0.866 86 T HN 0.234 nan 8.240 nan 0.000 0.444 87 A N 0.722 123.524 122.820 -0.029 0.000 1.969 87 A HA 0.393 4.712 4.320 -0.001 0.000 0.218 87 A C 1.920 179.494 177.584 -0.017 0.000 1.169 87 A CA 1.532 53.552 52.037 -0.029 0.000 0.635 87 A CB -1.291 17.698 19.000 -0.017 0.000 0.810 87 A HN 0.729 nan 8.150 nan 0.000 0.445 88 G N -1.062 107.732 108.800 -0.009 0.000 2.611 88 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.301 88 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.301 88 G C 1.149 176.047 174.900 -0.004 0.000 1.233 88 G CA 1.186 46.282 45.100 -0.006 0.000 0.993 88 G HN 1.596 nan 8.290 nan 0.000 0.553 89 A N -0.058 122.758 122.820 -0.005 0.000 2.307 89 A HA 0.427 4.747 4.320 -0.001 0.000 0.218 89 A C 0.924 178.505 177.584 -0.005 0.000 1.228 89 A CA 1.344 53.379 52.037 -0.003 0.000 0.857 89 A CB -0.054 18.945 19.000 -0.003 0.000 0.897 89 A HN 0.734 nan 8.150 nan 0.000 0.495 90 D N 0.744 121.139 120.400 -0.008 0.000 2.352 90 D HA 0.435 5.075 4.640 -0.001 0.000 0.245 90 D C 1.161 177.457 176.300 -0.007 0.000 1.224 90 D CA 0.494 54.487 54.000 -0.010 0.000 0.879 90 D CB 1.179 41.969 40.800 -0.017 0.000 1.057 90 D HN 0.129 nan 8.370 nan 0.000 0.491 91 A N 4.051 126.869 122.820 -0.004 0.000 1.969 91 A HA -0.001 4.318 4.320 -0.001 0.000 0.218 91 A C 2.084 179.668 177.584 -0.001 0.000 1.169 91 A CA 1.529 53.567 52.037 0.000 0.000 0.635 91 A CB -0.316 18.686 19.000 0.002 0.000 0.810 91 A HN 0.631 nan 8.150 nan 0.000 0.445 92 A N -0.271 122.545 122.820 -0.005 0.000 1.898 92 A HA -0.106 4.214 4.320 -0.001 0.000 0.216 92 A C 2.089 179.665 177.584 -0.013 0.000 1.181 92 A CA 1.620 53.652 52.037 -0.007 0.000 0.620 92 A CB -0.291 18.703 19.000 -0.010 0.000 0.819 92 A HN 0.307 nan 8.150 nan 0.000 0.442 93 K N 0.226 120.614 120.400 -0.020 0.000 2.148 93 K HA -0.050 4.269 4.320 -0.001 0.000 0.204 93 K C 1.854 178.441 176.600 -0.023 0.000 1.050 93 K CA 1.218 57.485 56.287 -0.034 0.000 0.942 93 K CB -0.269 32.204 32.500 -0.045 0.000 0.724 93 K HN 0.527 nan 8.250 nan 0.000 0.446 94 K N 0.866 121.262 120.400 -0.007 0.000 2.057 94 K HA -0.186 4.134 4.320 -0.001 0.000 0.207 94 K C 2.115 178.726 176.600 0.019 0.000 1.049 94 K CA 1.369 57.661 56.287 0.009 0.000 0.931 94 K CB -0.079 32.428 32.500 0.013 0.000 0.714 94 K HN -0.090 nan 8.250 nan 0.000 0.440 95 K N 1.848 122.257 120.400 0.014 0.000 2.026 95 K HA -0.176 4.143 4.320 -0.001 0.000 0.208 95 K C 1.879 178.493 176.600 0.024 0.000 1.048 95 K CA 1.685 57.986 56.287 0.023 0.000 0.929 95 K CB -0.122 32.388 32.500 0.017 0.000 0.713 95 K HN 0.134 nan 8.250 nan 0.000 0.439 96 E N -0.347 119.856 120.200 0.005 0.000 2.077 96 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 96 E C 1.649 178.250 176.600 0.002 0.000 0.989 96 E CA 1.394 57.792 56.400 -0.004 0.000 0.800 96 E CB 0.044 29.726 29.700 -0.030 0.000 0.746 96 E HN 0.355 nan 8.360 nan 0.000 0.452 97 L N -0.846 120.375 121.223 -0.002 0.000 2.556 97 L HA 0.101 4.440 4.340 -0.001 0.000 0.226 97 L C 1.948 178.922 176.870 0.174 0.000 1.089 97 L CA 1.021 55.879 54.840 0.030 0.000 0.864 97 L CB 0.506 42.474 42.059 -0.152 0.000 1.067 97 L HN 0.207 nan 8.230 nan 0.000 0.477 98 T N -4.325 110.286 114.554 0.096 0.000 3.058 98 T HA 0.204 4.553 4.350 -0.001 0.000 0.278 98 T C 0.917 175.668 174.700 0.085 0.000 0.974 98 T CA 0.085 62.239 62.100 0.090 0.000 0.893 98 T CB 0.241 69.152 68.868 0.072 0.000 1.138 98 T HN 0.077 nan 8.240 nan 0.000 0.529 99 G N 0.208 109.056 108.800 0.080 0.000 2.441 99 G HA2 0.338 4.298 3.960 -0.001 0.000 0.243 99 G HA3 0.338 4.298 3.960 -0.001 0.000 0.243 99 G C 0.955 175.936 174.900 0.134 0.000 1.281 99 G CA -0.265 44.888 45.100 0.087 0.000 0.854 99 G HN 0.453 nan 8.290 nan 0.000 0.560 100 C N 0.467 119.846 119.300 0.131 0.000 2.468 100 C HA 0.218 4.678 4.460 -0.001 0.000 0.277 100 C C 1.263 176.345 174.990 0.152 0.000 1.400 100 C CA 0.353 59.473 59.018 0.171 0.000 1.770 100 C CB -1.462 26.339 27.740 0.102 0.000 1.905 100 C HN 0.775 nan 8.230 nan 0.000 0.519 101 K N -1.030 119.439 120.400 0.114 0.000 2.512 101 K HA 0.535 4.855 4.320 -0.001 0.000 0.263 101 K C 0.311 176.964 176.600 0.088 0.000 0.966 101 K CA -0.042 56.306 56.287 0.101 0.000 0.851 101 K CB 1.152 33.684 32.500 0.054 0.000 1.395 101 K HN 0.092 nan 8.250 nan 0.000 0.440 102 G N 0.670 109.520 108.800 0.082 0.000 2.225 102 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.267 102 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.267 102 G C -0.052 174.883 174.900 0.057 0.000 1.024 102 G CA 0.786 45.922 45.100 0.060 0.000 0.784 102 G HN 1.073 nan 8.290 nan 0.000 0.507 103 S N -1.816 113.929 115.700 0.075 0.000 2.766 103 S HA 0.704 5.173 4.470 -0.001 0.000 0.307 103 S C 1.148 175.770 174.600 0.036 0.000 1.121 103 S CA -0.230 58.003 58.200 0.055 0.000 0.980 103 S CB 1.547 64.789 63.200 0.070 0.000 1.159 103 S HN 0.142 nan 8.310 nan 0.000 0.546 104 K N -0.523 119.888 120.400 0.019 0.000 2.365 104 K HA 0.050 4.370 4.320 -0.001 0.000 0.199 104 K C 1.587 178.178 176.600 -0.015 0.000 1.045 104 K CA 0.741 57.032 56.287 0.006 0.000 0.962 104 K CB -0.489 32.011 32.500 -0.000 0.000 0.759 104 K HN 0.552 nan 8.250 nan 0.000 0.469 105 C N -0.127 119.138 119.300 -0.059 0.000 2.564 105 C HA 0.064 4.524 4.460 -0.001 0.000 0.281 105 C C 0.975 175.813 174.990 -0.254 0.000 1.314 105 C CA 0.012 58.899 59.018 -0.219 0.000 1.706 105 C CB -0.396 27.104 27.740 -0.400 0.000 2.109 105 C HN 0.357 nan 8.230 nan 0.000 0.502 106 H N 0.866 119.964 119.070 0.047 0.000 2.589 106 H HA 0.348 4.904 4.556 -0.000 0.000 0.335 106 H C 0.127 175.481 175.328 0.043 0.000 1.019 106 H CA -0.169 55.909 56.048 0.051 0.000 1.213 106 H CB 1.428 31.229 29.762 0.066 0.000 1.472 106 H HN 0.382 nan 8.280 nan 0.000 0.508 107 S N 0.000 115.794 115.700 0.156 0.000 2.498 107 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 107 S CA 0.000 58.257 58.200 0.096 0.000 1.107 107 S CB 0.000 63.243 63.200 0.071 0.000 0.593 107 S HN 0.000 nan 8.310 nan 0.000 0.517