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 1zyr_1_E DATA FIRST_RESID 2 DATA SEQUENCE AEPGIDKLFG MVDSKYRLTV VVAKRAQQLL RHGFKNTVLE PEERPKMQTL DATA SEQUENCE EGLFDDPNAE TWAMKELLTG RLVFGENLVP EDRLQKEMER IYPGE 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 0.000 177.571 177.584 -0.021 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 3 E N 1.352 121.531 120.200 -0.035 0.000 2.166 3 E HA 0.506 4.856 4.350 0.001 0.000 0.275 3 E C -2.657 173.910 176.600 -0.055 0.000 0.941 3 E CA -2.032 54.338 56.400 -0.050 0.000 0.784 3 E CB 1.160 30.815 29.700 -0.075 0.000 1.115 3 E HN 0.152 nan 8.360 nan 0.000 0.399 4 P HA -0.037 nan 4.420 nan 0.000 0.250 4 P C 0.296 177.561 177.300 -0.059 0.000 1.161 4 P CA 0.893 63.964 63.100 -0.049 0.000 0.863 4 P CB -0.130 31.541 31.700 -0.049 0.000 0.827 5 G N 3.747 112.518 108.800 -0.049 0.000 2.298 5 G HA2 -0.299 3.661 3.960 0.001 0.000 0.287 5 G HA3 -0.299 3.661 3.960 0.001 0.000 0.287 5 G C 0.674 175.526 174.900 -0.079 0.000 1.075 5 G CA 0.007 45.078 45.100 -0.048 0.000 0.960 5 G HN 0.567 nan 8.290 nan 0.000 0.502 6 I N -0.863 119.648 120.570 -0.099 0.000 2.676 6 I HA 0.043 4.214 4.170 0.001 0.000 0.259 6 I C 1.864 177.894 176.117 -0.144 0.000 1.194 6 I CA 1.796 62.971 61.300 -0.208 0.000 1.473 6 I CB 0.001 37.877 38.000 -0.207 0.000 1.096 6 I HN 0.311 nan 8.210 nan 0.000 0.443 7 D N 0.796 121.200 120.400 0.007 0.000 2.085 7 D HA -0.145 4.495 4.640 0.001 0.000 0.199 7 D C 2.067 178.420 176.300 0.087 0.000 0.981 7 D CA 1.190 55.256 54.000 0.110 0.000 0.834 7 D CB -0.113 40.735 40.800 0.080 0.000 0.992 7 D HN 0.345 nan 8.370 nan 0.000 0.457 8 K N 0.601 121.020 120.400 0.033 0.000 2.127 8 K HA -0.135 4.185 4.320 0.001 0.000 0.208 8 K C 2.329 178.950 176.600 0.034 0.000 1.047 8 K CA 0.747 57.052 56.287 0.029 0.000 0.927 8 K CB -0.154 32.350 32.500 0.006 0.000 0.716 8 K HN 0.131 nan 8.250 nan 0.000 0.450 9 L N -0.416 120.800 121.223 -0.012 0.000 2.056 9 L HA -0.104 4.237 4.340 0.001 0.000 0.207 9 L C 2.151 179.047 176.870 0.044 0.000 1.078 9 L CA 1.131 55.946 54.840 -0.042 0.000 0.749 9 L CB -0.226 41.729 42.059 -0.172 0.000 0.901 9 L HN 0.172 nan 8.230 nan 0.000 0.433 10 F N -0.596 119.339 119.950 -0.025 0.000 2.641 10 F HA -0.084 4.443 4.527 0.000 0.000 0.298 10 F C 1.979 177.772 175.800 -0.012 0.000 1.146 10 F CA 0.309 58.289 58.000 -0.033 0.000 1.464 10 F CB 0.104 39.078 39.000 -0.043 0.000 1.101 10 F HN 0.122 nan 8.300 nan 0.000 0.585 11 G N -1.119 107.794 108.800 0.188 0.000 3.044 11 G HA2 0.065 4.025 3.960 0.001 0.000 0.223 11 G HA3 0.065 4.025 3.960 0.001 0.000 0.223 11 G C 1.073 176.035 174.900 0.104 0.000 1.123 11 G CA -0.215 44.954 45.100 0.115 0.000 0.765 11 G HN 0.190 nan 8.290 nan 0.000 0.546 12 M N 1.579 121.255 119.600 0.126 0.000 2.551 12 M HA 0.266 4.746 4.480 0.001 0.000 0.252 12 M C -0.310 176.128 176.300 0.230 0.000 1.219 12 M CA 0.057 55.447 55.300 0.148 0.000 0.978 12 M CB 0.710 33.403 32.600 0.154 0.000 1.533 12 M HN 0.066 nan 8.290 nan 0.000 0.474 13 V N -4.074 115.956 119.914 0.193 0.000 3.181 13 V HA 0.374 4.494 4.120 0.001 0.000 0.308 13 V C 0.096 176.273 176.094 0.139 0.000 1.214 13 V CA -0.967 61.466 62.300 0.222 0.000 1.053 13 V CB 1.617 33.568 31.823 0.213 0.000 1.069 13 V HN 0.309 nan 8.190 nan 0.000 0.441 14 D N -0.008 120.473 120.400 0.135 0.000 2.340 14 D HA 0.151 4.791 4.640 0.001 0.000 0.220 14 D C 0.500 176.847 176.300 0.078 0.000 1.039 14 D CA 0.731 54.785 54.000 0.089 0.000 0.866 14 D CB 1.117 41.967 40.800 0.083 0.000 0.913 14 D HN 0.677 nan 8.370 nan 0.000 0.523 15 S N -0.602 115.149 115.700 0.085 0.000 2.579 15 S HA 0.130 4.601 4.470 0.001 0.000 0.290 15 S C 0.301 174.916 174.600 0.025 0.000 1.123 15 S CA -0.786 57.456 58.200 0.069 0.000 0.894 15 S CB 1.934 65.218 63.200 0.140 0.000 1.095 15 S HN 0.002 nan 8.310 nan 0.000 0.450 16 K N 2.616 122.930 120.400 -0.143 0.000 2.015 16 K HA -0.180 4.141 4.320 0.001 0.000 0.216 16 K C 0.870 177.344 176.600 -0.210 0.000 1.052 16 K CA 2.385 58.502 56.287 -0.283 0.000 0.937 16 K CB -0.473 31.574 32.500 -0.754 0.000 0.719 16 K HN 0.785 nan 8.250 nan 0.000 0.446 17 Y N 0.313 120.656 120.300 0.071 0.000 2.651 17 Y HA -0.134 4.417 4.550 0.001 0.000 0.293 17 Y C 2.407 178.336 175.900 0.048 0.000 1.151 17 Y CA 1.107 59.243 58.100 0.059 0.000 1.362 17 Y CB -0.280 38.200 38.460 0.033 0.000 0.973 17 Y HN 0.180 nan 8.280 nan 0.000 0.561 18 R N -0.218 120.354 120.500 0.120 0.000 2.074 18 R HA -0.030 4.310 4.340 0.001 0.000 0.218 18 R C 2.088 178.380 176.300 -0.014 0.000 1.137 18 R CA 0.483 56.628 56.100 0.075 0.000 0.998 18 R CB -0.504 29.857 30.300 0.102 0.000 0.895 18 R HN 0.282 nan 8.270 nan 0.000 0.442 19 L N 1.259 122.472 121.223 -0.016 0.000 2.064 19 L HA -0.254 4.087 4.340 0.001 0.000 0.216 19 L C 1.846 178.653 176.870 -0.104 0.000 1.077 19 L CA 2.222 57.004 54.840 -0.096 0.000 0.766 19 L CB -0.873 41.171 42.059 -0.025 0.000 0.890 19 L HN 0.258 nan 8.230 nan 0.000 0.435 20 T N -1.043 113.490 114.554 -0.035 0.000 2.569 20 T HA -0.216 4.135 4.350 0.001 0.000 0.263 20 T C 1.894 176.576 174.700 -0.030 0.000 1.074 20 T CA 2.253 64.339 62.100 -0.023 0.000 1.176 20 T CB -0.526 68.362 68.868 0.035 0.000 0.863 20 T HN 0.234 nan 8.240 nan 0.000 0.410 21 V N 1.312 121.223 119.914 -0.004 0.000 2.231 21 V HA -0.224 3.896 4.120 0.001 0.000 0.250 21 V C 2.672 178.733 176.094 -0.055 0.000 1.058 21 V CA 1.899 64.194 62.300 -0.010 0.000 1.022 21 V CB -1.169 30.662 31.823 0.013 0.000 0.640 21 V HN 0.316 nan 8.190 nan 0.000 0.445 22 V N -0.671 119.173 119.914 -0.116 0.000 2.278 22 V HA -0.278 3.842 4.120 0.001 0.000 0.251 22 V C 2.442 178.441 176.094 -0.158 0.000 1.062 22 V CA 2.369 64.551 62.300 -0.196 0.000 1.038 22 V CB -0.540 31.001 31.823 -0.470 0.000 0.646 22 V HN 0.438 nan 8.190 nan 0.000 0.447 23 V N -0.539 119.287 119.914 -0.146 0.000 2.515 23 V HA -0.175 3.945 4.120 0.001 0.000 0.250 23 V C 2.485 178.542 176.094 -0.063 0.000 1.058 23 V CA 1.906 64.144 62.300 -0.103 0.000 1.064 23 V CB -0.275 31.488 31.823 -0.100 0.000 0.675 23 V HN 0.553 nan 8.190 nan 0.000 0.461 24 A N -0.348 122.441 122.820 -0.052 0.000 1.841 24 A HA -0.209 4.112 4.320 0.001 0.000 0.214 24 A C 2.260 179.825 177.584 -0.031 0.000 1.195 24 A CA 1.940 53.958 52.037 -0.031 0.000 0.611 24 A CB -0.574 18.415 19.000 -0.018 0.000 0.835 24 A HN 0.511 nan 8.150 nan 0.000 0.443 25 K N -0.839 119.542 120.400 -0.031 0.000 2.074 25 K HA -0.226 4.094 4.320 0.001 0.000 0.209 25 K C 2.320 178.904 176.600 -0.028 0.000 1.048 25 K CA 1.792 58.065 56.287 -0.022 0.000 0.926 25 K CB -0.200 32.293 32.500 -0.012 0.000 0.713 25 K HN 0.390 nan 8.250 nan 0.000 0.444 26 R N 1.337 121.814 120.500 -0.039 0.000 2.092 26 R HA -0.064 4.277 4.340 0.001 0.000 0.231 26 R C 1.935 178.197 176.300 -0.064 0.000 1.119 26 R CA 1.694 57.768 56.100 -0.042 0.000 0.970 26 R CB -0.612 29.660 30.300 -0.046 0.000 0.864 26 R HN 0.167 nan 8.270 nan 0.000 0.440 27 A N 0.473 123.260 122.820 -0.055 0.000 1.877 27 A HA -0.196 4.125 4.320 0.001 0.000 0.216 27 A C 2.094 179.633 177.584 -0.074 0.000 1.186 27 A CA 1.594 53.595 52.037 -0.060 0.000 0.620 27 A CB -0.549 18.438 19.000 -0.022 0.000 0.822 27 A HN 0.557 nan 8.150 nan 0.000 0.443 28 Q N -0.073 119.694 119.800 -0.055 0.000 2.061 28 Q HA -0.281 4.060 4.340 0.001 0.000 0.204 28 Q C 2.285 178.226 176.000 -0.098 0.000 0.984 28 Q CA 2.069 57.835 55.803 -0.061 0.000 0.846 28 Q CB -0.395 28.314 28.738 -0.049 0.000 0.902 28 Q HN 0.961 nan 8.270 nan 0.000 0.421 29 Q N 0.175 119.924 119.800 -0.084 0.000 2.291 29 Q HA -0.128 4.212 4.340 0.001 0.000 0.205 29 Q C 1.699 177.636 176.000 -0.105 0.000 0.970 29 Q CA 0.884 56.648 55.803 -0.066 0.000 0.876 29 Q CB -0.173 28.604 28.738 0.066 0.000 0.935 29 Q HN 0.275 nan 8.270 nan 0.000 0.455 30 L N 0.161 121.264 121.223 -0.200 0.000 2.551 30 L HA 0.066 4.406 4.340 0.001 0.000 0.228 30 L C 1.473 178.049 176.870 -0.491 0.000 1.153 30 L CA 1.064 55.634 54.840 -0.451 0.000 0.851 30 L CB 0.079 41.806 42.059 -0.553 0.000 0.959 30 L HN 0.310 nan 8.230 nan 0.000 0.451 31 L N -2.927 118.193 121.223 -0.172 0.000 2.614 31 L HA 0.102 4.442 4.340 0.001 0.000 0.185 31 L C 2.337 179.166 176.870 -0.068 0.000 1.098 31 L CA -0.095 54.750 54.840 0.008 0.000 0.852 31 L CB -0.296 41.788 42.059 0.042 0.000 1.213 31 L HN -0.073 nan 8.230 nan 0.000 0.491 32 R N 0.414 120.808 120.500 -0.177 0.000 2.178 32 R HA -0.207 4.134 4.340 0.001 0.000 0.257 32 R C 0.733 176.799 176.300 -0.389 0.000 1.163 32 R CA 1.586 57.487 56.100 -0.331 0.000 0.981 32 R CB -0.384 29.600 30.300 -0.527 0.000 0.878 32 R HN 0.368 nan 8.270 nan 0.000 0.454 33 H N -0.547 118.505 119.070 -0.029 0.000 2.421 33 H HA 0.321 4.877 4.556 0.001 0.000 0.241 33 H C 0.865 176.183 175.328 -0.017 0.000 1.428 33 H CA 0.225 56.265 56.048 -0.014 0.000 1.136 33 H CB -0.257 29.491 29.762 -0.023 0.000 1.612 33 H HN 0.470 nan 8.280 nan 0.000 0.537 34 G N 0.731 109.590 108.800 0.098 0.000 2.591 34 G HA2 -0.330 3.631 3.960 0.001 0.000 0.278 34 G HA3 -0.330 3.631 3.960 0.001 0.000 0.278 34 G C -0.237 174.754 174.900 0.151 0.000 1.293 34 G CA -0.059 45.119 45.100 0.130 0.000 0.930 34 G HN 0.428 nan 8.290 nan 0.000 0.562 35 F N 0.924 120.818 119.950 -0.094 0.000 2.831 35 F HA 0.513 5.040 4.527 0.001 0.000 0.355 35 F C 1.362 177.112 175.800 -0.083 0.000 1.341 35 F CA -0.421 57.472 58.000 -0.177 0.000 1.201 35 F CB 0.958 39.777 39.000 -0.302 0.000 1.058 35 F HN 0.232 nan 8.300 nan 0.000 0.514 36 K N -0.582 119.802 120.400 -0.025 0.000 2.440 36 K HA 0.218 4.538 4.320 0.001 0.000 0.207 36 K C 0.764 177.172 176.600 -0.320 0.000 1.112 36 K CA 0.241 56.535 56.287 0.012 0.000 1.036 36 K CB 0.414 33.019 32.500 0.174 0.000 0.935 36 K HN 0.194 nan 8.250 nan 0.000 0.564 37 N N 0.911 119.168 118.700 -0.739 0.000 2.571 37 N HA -0.068 4.672 4.740 0.001 0.000 0.189 37 N C 0.554 175.720 175.510 -0.572 0.000 1.154 37 N CA 0.371 52.581 53.050 -1.401 0.000 0.907 37 N CB -0.021 37.907 38.487 -0.933 0.000 0.977 37 N HN 0.010 nan 8.380 nan 0.000 0.449 38 T N -0.134 114.272 114.554 -0.247 0.000 2.937 38 T HA 0.058 4.409 4.350 0.001 0.000 0.316 38 T C 1.385 176.080 174.700 -0.007 0.000 1.079 38 T CA -0.235 61.865 62.100 0.001 0.000 1.131 38 T CB 0.637 69.706 68.868 0.336 0.000 1.000 38 T HN 0.085 nan 8.240 nan 0.000 0.549 39 V N 2.746 122.659 119.914 -0.003 0.000 3.633 39 V HA 0.399 4.519 4.120 0.001 0.000 0.283 39 V C -0.158 175.927 176.094 -0.015 0.000 1.305 39 V CA 0.030 62.332 62.300 0.003 0.000 1.153 39 V CB -1.432 30.392 31.823 0.002 0.000 0.950 39 V HN 0.699 nan 8.190 nan 0.000 0.432 40 L N -3.400 117.796 121.223 -0.046 0.000 2.710 40 L HA 0.969 5.310 4.340 0.001 0.000 0.260 40 L C -0.222 176.580 176.870 -0.114 0.000 0.993 40 L CA -0.281 54.509 54.840 -0.083 0.000 0.877 40 L CB 1.229 43.207 42.059 -0.134 0.000 1.461 40 L HN 0.022 nan 8.230 nan 0.000 0.413 41 E N -0.587 119.555 120.200 -0.096 0.000 2.241 41 E HA 0.240 4.590 4.350 0.001 0.000 0.264 41 E C -1.896 174.666 176.600 -0.063 0.000 1.091 41 E CA 1.009 57.355 56.400 -0.090 0.000 1.872 41 E CB -0.655 29.064 29.700 0.031 0.000 3.264 41 E HN 0.563 nan 8.360 nan 0.000 1.030 42 P HA -0.286 nan 4.420 nan 0.000 0.241 42 P C 0.275 177.572 177.300 -0.005 0.000 0.811 42 P CA 2.455 65.561 63.100 0.009 0.000 1.119 42 P CB -0.293 31.409 31.700 0.003 0.000 0.732 43 E N 0.535 120.720 120.200 -0.025 0.000 4.127 43 E HA 0.051 4.401 4.350 0.001 0.000 0.334 43 E C -0.174 176.371 176.600 -0.092 0.000 1.483 43 E CA -0.621 55.761 56.400 -0.031 0.000 1.817 43 E CB -0.447 29.239 29.700 -0.023 0.000 1.406 43 E HN 0.221 nan 8.360 nan 0.000 0.813 44 E N 1.359 121.509 120.200 -0.084 0.000 3.306 44 E HA -0.147 4.203 4.350 0.001 0.000 0.230 44 E C -0.336 176.143 176.600 -0.201 0.000 0.992 44 E CA 0.598 56.922 56.400 -0.126 0.000 0.938 44 E CB 0.001 29.652 29.700 -0.083 0.000 0.904 44 E HN 0.231 nan 8.360 nan 0.000 0.568 45 R N 2.309 122.620 120.500 -0.315 0.000 2.844 45 R HA 0.397 4.738 4.340 0.001 0.000 0.264 45 R C -2.691 173.314 176.300 -0.492 0.000 1.077 45 R CA -2.437 53.418 56.100 -0.409 0.000 0.953 45 R CB -0.766 29.260 30.300 -0.456 0.000 1.272 45 R HN 0.183 nan 8.270 nan 0.000 0.447 46 P HA -0.150 nan 4.420 nan 0.000 0.269 46 P C -0.731 176.401 177.300 -0.279 0.000 1.153 46 P CA 1.162 64.049 63.100 -0.355 0.000 0.754 46 P CB 0.263 31.728 31.700 -0.393 0.000 0.758 47 K N 1.376 121.746 120.400 -0.050 0.000 2.589 47 K HA 0.640 4.961 4.320 0.001 0.000 0.265 47 K C -1.182 175.505 176.600 0.144 0.000 0.935 47 K CA -0.997 55.346 56.287 0.094 0.000 0.850 47 K CB 1.628 34.171 32.500 0.071 0.000 1.372 47 K HN 0.324 nan 8.250 nan 0.000 0.420 48 M N 0.859 120.575 119.600 0.194 0.000 2.739 48 M HA 0.275 4.756 4.480 0.001 0.000 0.284 48 M C -0.358 176.002 176.300 0.102 0.000 1.103 48 M CA -0.278 55.094 55.300 0.120 0.000 0.809 48 M CB 2.124 34.786 32.600 0.103 0.000 1.708 48 M HN 0.832 nan 8.290 nan 0.000 0.481 49 Q N -1.606 118.231 119.800 0.063 0.000 2.089 49 Q HA 0.155 4.495 4.340 0.001 0.000 0.227 49 Q C 0.904 176.918 176.000 0.024 0.000 0.774 49 Q CA 0.183 56.013 55.803 0.045 0.000 0.960 49 Q CB 0.953 29.715 28.738 0.039 0.000 1.179 49 Q HN 0.839 nan 8.270 nan 0.000 0.460 50 T N 1.389 115.954 114.554 0.017 0.000 2.897 50 T HA -0.032 4.318 4.350 0.001 0.000 0.271 50 T C 0.363 175.061 174.700 -0.003 0.000 1.084 50 T CA 1.119 63.221 62.100 0.005 0.000 1.123 50 T CB -0.190 68.679 68.868 0.000 0.000 0.865 50 T HN 0.268 nan 8.240 nan 0.000 0.496 51 L N -3.017 118.203 121.223 -0.004 0.000 2.866 51 L HA 0.503 4.843 4.340 0.001 0.000 0.262 51 L C -1.655 175.203 176.870 -0.021 0.000 0.986 51 L CA -1.041 53.783 54.840 -0.026 0.000 0.925 51 L CB 1.319 43.353 42.059 -0.041 0.000 1.484 51 L HN -0.451 nan 8.230 nan 0.000 0.414 52 E N 1.678 121.836 120.200 -0.071 0.000 1.775 52 E HA 0.345 4.696 4.350 0.001 0.000 0.266 52 E C 0.677 177.194 176.600 -0.139 0.000 1.191 52 E CA 0.709 57.071 56.400 -0.064 0.000 1.048 52 E CB 0.794 30.368 29.700 -0.210 0.000 1.081 52 E HN 0.896 nan 8.360 nan 0.000 0.434 53 G N 1.608 110.439 108.800 0.051 0.000 3.192 53 G HA2 -0.029 3.932 3.960 0.001 0.000 0.239 53 G HA3 -0.029 3.932 3.960 0.001 0.000 0.239 53 G C 1.163 176.184 174.900 0.202 0.000 1.084 53 G CA -0.306 44.837 45.100 0.071 0.000 0.784 53 G HN 0.454 nan 8.290 nan 0.000 0.540 54 L N -0.087 121.322 121.223 0.310 0.000 2.456 54 L HA 0.205 4.545 4.340 0.001 0.000 0.224 54 L C 2.008 179.131 176.870 0.422 0.000 1.148 54 L CA 0.514 55.524 54.840 0.284 0.000 0.825 54 L CB -0.267 41.942 42.059 0.249 0.000 0.937 54 L HN 0.284 nan 8.230 nan 0.000 0.450 55 F N -0.591 119.457 119.950 0.164 0.000 2.373 55 F HA -0.255 4.273 4.527 0.001 0.000 0.300 55 F C 2.254 178.208 175.800 0.257 0.000 1.080 55 F CA 0.973 59.113 58.000 0.233 0.000 1.417 55 F CB -0.017 39.064 39.000 0.134 0.000 1.070 55 F HN 0.303 nan 8.300 nan 0.000 0.546 56 D N -0.140 120.416 120.400 0.260 0.000 2.840 56 D HA -0.037 4.604 4.640 0.001 0.000 0.277 56 D C 0.173 176.228 176.300 -0.407 0.000 1.066 56 D CA 1.220 55.230 54.000 0.018 0.000 0.979 56 D CB 0.236 41.033 40.800 -0.004 0.000 1.157 56 D HN 0.318 nan 8.370 nan 0.000 0.466 57 D N -0.591 119.547 120.400 -0.438 0.000 3.007 57 D HA 0.257 4.897 4.640 0.001 0.000 0.363 57 D C -2.164 173.824 176.300 -0.520 0.000 1.474 57 D CA -0.720 52.799 54.000 -0.802 0.000 0.767 57 D CB 0.755 41.184 40.800 -0.620 0.000 1.227 57 D HN 0.097 nan 8.370 nan 0.000 0.471 58 P HA 0.111 nan 4.420 nan 0.000 0.239 58 P C -0.243 176.976 177.300 -0.135 0.000 1.215 58 P CA -0.222 62.792 63.100 -0.144 0.000 0.654 58 P CB 0.271 31.975 31.700 0.006 0.000 1.146 59 N N -0.536 118.163 118.700 -0.002 0.000 2.468 59 N HA 0.149 4.889 4.740 0.001 0.000 0.265 59 N C 0.907 176.462 175.510 0.075 0.000 1.199 59 N CA -0.217 52.860 53.050 0.045 0.000 0.928 59 N CB 0.748 39.296 38.487 0.102 0.000 1.059 59 N HN 0.163 nan 8.380 nan 0.000 0.467 60 A N 3.700 126.563 122.820 0.071 0.000 1.824 60 A HA -0.231 4.089 4.320 0.001 0.000 0.215 60 A C 1.875 179.533 177.584 0.124 0.000 1.209 60 A CA 1.647 53.762 52.037 0.130 0.000 0.614 60 A CB -0.593 18.452 19.000 0.074 0.000 0.852 60 A HN 0.852 nan 8.150 nan 0.000 0.447 61 E N -0.026 120.223 120.200 0.082 0.000 2.160 61 E HA -0.127 4.223 4.350 0.001 0.000 0.195 61 E C 1.564 178.228 176.600 0.106 0.000 0.991 61 E CA 1.938 58.379 56.400 0.070 0.000 0.810 61 E CB -1.862 27.854 29.700 0.026 0.000 0.742 61 E HN 0.408 nan 8.360 nan 0.000 0.466 62 T N -0.009 114.632 114.554 0.144 0.000 2.778 62 T HA -0.156 4.194 4.350 0.001 0.000 0.269 62 T C 0.922 175.736 174.700 0.191 0.000 1.050 62 T CA 1.578 63.762 62.100 0.140 0.000 1.137 62 T CB -0.387 68.578 68.868 0.161 0.000 0.860 62 T HN 0.311 nan 8.240 nan 0.000 0.468 63 W N 1.270 122.574 121.300 0.006 0.000 2.413 63 W HA 0.169 4.830 4.660 0.001 0.000 0.315 63 W C 2.815 179.301 176.519 -0.055 0.000 1.186 63 W CA 0.494 57.832 57.345 -0.011 0.000 1.326 63 W CB -1.249 28.226 29.460 0.026 0.000 1.153 63 W HN 0.202 nan 8.180 nan 0.000 0.489 64 A N -0.059 122.871 122.820 0.184 0.000 1.940 64 A HA -0.296 4.024 4.320 0.001 0.000 0.221 64 A C 1.969 179.552 177.584 -0.002 0.000 1.190 64 A CA 2.615 54.681 52.037 0.050 0.000 0.647 64 A CB -0.898 18.107 19.000 0.008 0.000 0.821 64 A HN 0.316 nan 8.150 nan 0.000 0.457 65 M N -2.085 117.513 119.600 -0.004 0.000 2.506 65 M HA -0.002 4.479 4.480 0.001 0.000 0.260 65 M C 1.859 178.122 176.300 -0.060 0.000 1.104 65 M CA 1.280 56.550 55.300 -0.051 0.000 1.112 65 M CB -0.060 32.502 32.600 -0.064 0.000 1.401 65 M HN 0.243 nan 8.290 nan 0.000 0.473 66 K N 0.810 121.173 120.400 -0.061 0.000 2.426 66 K HA 0.034 4.354 4.320 0.001 0.000 0.193 66 K C 1.295 177.822 176.600 -0.123 0.000 1.028 66 K CA 0.789 57.006 56.287 -0.116 0.000 1.047 66 K CB 0.271 32.656 32.500 -0.192 0.000 0.821 66 K HN 0.339 nan 8.250 nan 0.000 0.513 67 E N -0.649 119.500 120.200 -0.085 0.000 2.094 67 E HA -0.039 4.311 4.350 0.001 0.000 0.193 67 E C 1.347 177.925 176.600 -0.036 0.000 0.950 67 E CA 0.304 56.663 56.400 -0.068 0.000 0.842 67 E CB -0.178 29.499 29.700 -0.039 0.000 0.816 67 E HN 0.067 nan 8.360 nan 0.000 0.465 68 L N 1.902 123.107 121.223 -0.031 0.000 2.349 68 L HA -0.091 4.249 4.340 0.001 0.000 0.220 68 L C 1.869 178.736 176.870 -0.004 0.000 1.130 68 L CA 1.174 56.005 54.840 -0.016 0.000 0.791 68 L CB -0.365 41.650 42.059 -0.074 0.000 0.918 68 L HN 0.128 nan 8.230 nan 0.000 0.444 69 L N -1.227 119.978 121.223 -0.031 0.000 2.068 69 L HA -0.020 4.320 4.340 0.001 0.000 0.204 69 L C 0.533 177.394 176.870 -0.015 0.000 1.076 69 L CA 0.642 55.465 54.840 -0.029 0.000 0.753 69 L CB -0.133 41.895 42.059 -0.053 0.000 0.910 69 L HN 0.175 nan 8.230 nan 0.000 0.439 70 T N 0.491 115.029 114.554 -0.028 0.000 2.814 70 T HA 0.162 4.512 4.350 0.001 0.000 0.297 70 T C 0.755 175.454 174.700 -0.001 0.000 0.956 70 T CA 0.041 62.127 62.100 -0.024 0.000 1.123 70 T CB 1.068 69.909 68.868 -0.045 0.000 0.902 70 T HN 0.412 nan 8.240 nan 0.000 0.528 71 G N 2.855 111.659 108.800 0.007 0.000 3.022 71 G HA2 -0.084 3.876 3.960 0.001 0.000 0.246 71 G HA3 -0.084 3.876 3.960 0.001 0.000 0.246 71 G C 1.110 176.021 174.900 0.019 0.000 0.859 71 G CA -0.128 44.985 45.100 0.021 0.000 1.941 71 G HN 0.657 nan 8.290 nan 0.000 0.589 72 R N -0.735 119.778 120.500 0.021 0.000 2.121 72 R HA 0.235 4.575 4.340 0.001 0.000 0.206 72 R C 1.045 177.369 176.300 0.040 0.000 1.094 72 R CA -0.330 55.782 56.100 0.020 0.000 1.055 72 R CB 0.042 30.346 30.300 0.005 0.000 0.964 72 R HN 0.322 nan 8.270 nan 0.000 0.473 73 L N 1.386 122.645 121.223 0.059 0.000 2.476 73 L HA 0.123 4.463 4.340 0.001 0.000 0.264 73 L C -0.182 176.770 176.870 0.135 0.000 1.224 73 L CA -0.085 54.810 54.840 0.092 0.000 0.821 73 L CB 0.881 42.999 42.059 0.098 0.000 1.101 73 L HN -0.147 nan 8.230 nan 0.000 0.488 74 V N 0.988 120.993 119.914 0.153 0.000 2.962 74 V HA 0.607 4.727 4.120 0.001 0.000 0.313 74 V C -0.874 175.371 176.094 0.252 0.000 1.099 74 V CA -0.622 61.752 62.300 0.123 0.000 0.971 74 V CB 1.855 33.700 31.823 0.036 0.000 1.028 74 V HN 0.633 nan 8.190 nan 0.000 0.430 75 F N 0.415 120.372 119.950 0.011 0.000 2.688 75 F HA 0.957 5.484 4.527 0.001 0.000 0.308 75 F C -0.291 175.518 175.800 0.015 0.000 1.117 75 F CA -0.302 57.706 58.000 0.014 0.000 0.976 75 F CB 1.478 40.487 39.000 0.014 0.000 1.291 75 F HN 0.843 nan 8.300 nan 0.000 0.439 76 G N 1.124 110.006 108.800 0.137 0.000 2.645 76 G HA2 0.398 4.359 3.960 0.001 0.000 0.292 76 G HA3 0.398 4.359 3.960 0.001 0.000 0.292 76 G C -0.787 174.174 174.900 0.102 0.000 1.415 76 G CA -0.593 44.530 45.100 0.039 0.000 0.785 76 G HN 0.641 nan 8.290 nan 0.000 0.483 77 E N -0.332 119.906 120.200 0.063 0.000 2.106 77 E HA -0.029 4.321 4.350 0.001 0.000 0.192 77 E C 0.085 176.716 176.600 0.050 0.000 0.984 77 E CA 0.807 57.245 56.400 0.064 0.000 0.806 77 E CB 0.188 29.914 29.700 0.044 0.000 0.750 77 E HN 0.362 nan 8.360 nan 0.000 0.458 78 N N -0.252 118.470 118.700 0.037 0.000 2.969 78 N HA 0.014 4.754 4.740 0.001 0.000 0.230 78 N C -0.170 175.353 175.510 0.022 0.000 1.397 78 N CA -0.014 53.054 53.050 0.030 0.000 0.762 78 N CB 0.636 39.138 38.487 0.023 0.000 1.495 78 N HN 0.011 nan 8.380 nan 0.000 0.583 79 L N 1.717 122.956 121.223 0.027 0.000 2.262 79 L HA 0.448 4.789 4.340 0.001 0.000 0.197 79 L C -0.210 176.671 176.870 0.019 0.000 1.073 79 L CA 1.337 56.188 54.840 0.018 0.000 0.800 79 L CB 0.517 42.591 42.059 0.024 0.000 0.987 79 L HN 0.151 nan 8.230 nan 0.000 0.470 80 V N 0.627 120.557 119.914 0.026 0.000 2.623 80 V HA 0.392 4.512 4.120 0.001 0.000 0.304 80 V C -2.271 173.837 176.094 0.025 0.000 1.054 80 V CA -1.512 60.802 62.300 0.023 0.000 0.882 80 V CB 1.121 32.959 31.823 0.026 0.000 1.002 80 V HN 0.094 nan 8.190 nan 0.000 0.424 81 P HA -0.055 nan 4.420 nan 0.000 0.252 81 P C 1.105 178.418 177.300 0.023 0.000 1.147 81 P CA 0.371 63.482 63.100 0.019 0.000 0.779 81 P CB 0.404 32.113 31.700 0.014 0.000 0.733 82 E N 2.507 122.721 120.200 0.025 0.000 2.245 82 E HA -0.342 4.009 4.350 0.001 0.000 0.217 82 E C 1.117 177.734 176.600 0.029 0.000 1.069 82 E CA 2.128 58.545 56.400 0.028 0.000 0.877 82 E CB -0.645 29.070 29.700 0.025 0.000 0.757 82 E HN 0.488 nan 8.360 nan 0.000 0.464 83 D N 0.492 120.906 120.400 0.024 0.000 2.269 83 D HA -0.016 4.625 4.640 0.001 0.000 0.220 83 D C 2.042 178.357 176.300 0.025 0.000 0.962 83 D CA 0.954 54.969 54.000 0.025 0.000 0.884 83 D CB -0.168 40.644 40.800 0.020 0.000 1.023 83 D HN 0.135 nan 8.370 nan 0.000 0.484 84 R N -0.075 120.436 120.500 0.019 0.000 2.341 84 R HA -0.051 4.290 4.340 0.001 0.000 0.213 84 R C 1.969 178.279 176.300 0.016 0.000 1.082 84 R CA 0.347 56.456 56.100 0.015 0.000 1.017 84 R CB -0.253 30.053 30.300 0.010 0.000 0.860 84 R HN 0.171 nan 8.270 nan 0.000 0.473 85 L N 1.196 122.433 121.223 0.024 0.000 1.948 85 L HA -0.250 4.091 4.340 0.001 0.000 0.212 85 L C 2.423 179.309 176.870 0.026 0.000 1.074 85 L CA 2.149 57.006 54.840 0.028 0.000 0.753 85 L CB -0.691 41.392 42.059 0.040 0.000 0.888 85 L HN 0.357 nan 8.230 nan 0.000 0.432 86 Q N -0.396 119.435 119.800 0.051 0.000 2.248 86 Q HA -0.310 4.030 4.340 0.001 0.000 0.208 86 Q C 2.065 178.088 176.000 0.037 0.000 0.984 86 Q CA 2.029 57.879 55.803 0.079 0.000 0.875 86 Q CB -0.562 28.240 28.738 0.106 0.000 0.910 86 Q HN 0.589 nan 8.270 nan 0.000 0.433 87 K N 0.835 121.249 120.400 0.023 0.000 1.968 87 K HA -0.185 4.135 4.320 0.001 0.000 0.222 87 K C 2.143 178.735 176.600 -0.014 0.000 1.043 87 K CA 1.603 57.896 56.287 0.010 0.000 0.991 87 K CB -0.015 32.490 32.500 0.009 0.000 0.744 87 K HN 0.122 nan 8.250 nan 0.000 0.445 88 E N 0.408 120.595 120.200 -0.020 0.000 2.136 88 E HA -0.275 4.076 4.350 0.001 0.000 0.202 88 E C 1.951 178.512 176.600 -0.065 0.000 1.019 88 E CA 1.645 58.022 56.400 -0.038 0.000 0.819 88 E CB -0.299 29.383 29.700 -0.029 0.000 0.739 88 E HN 0.327 nan 8.360 nan 0.000 0.458 89 M N 0.973 120.523 119.600 -0.083 0.000 2.149 89 M HA -0.159 4.321 4.480 0.001 0.000 0.261 89 M C 1.591 177.753 176.300 -0.230 0.000 1.064 89 M CA 1.621 56.820 55.300 -0.169 0.000 1.102 89 M CB -0.108 32.289 32.600 -0.339 0.000 1.369 89 M HN 0.020 nan 8.290 nan 0.000 0.408 90 E N -1.543 118.563 120.200 -0.158 0.000 2.427 90 E HA -0.127 4.223 4.350 0.001 0.000 0.196 90 E C 1.983 178.576 176.600 -0.012 0.000 1.028 90 E CA 0.389 56.769 56.400 -0.034 0.000 0.864 90 E CB -0.073 29.661 29.700 0.056 0.000 0.813 90 E HN 0.485 nan 8.360 nan 0.000 0.514 91 R N 0.627 121.102 120.500 -0.043 0.000 2.156 91 R HA 0.059 4.399 4.340 0.001 0.000 0.207 91 R C 1.743 177.989 176.300 -0.090 0.000 1.040 91 R CA 0.559 56.630 56.100 -0.048 0.000 1.013 91 R CB 0.274 30.546 30.300 -0.046 0.000 0.931 91 R HN 0.131 nan 8.270 nan 0.000 0.465 92 I N -0.688 119.787 120.570 -0.158 0.000 3.462 92 I HA 0.052 4.222 4.170 0.001 0.000 0.290 92 I C -0.120 175.726 176.117 -0.452 0.000 1.236 92 I CA 0.083 61.186 61.300 -0.329 0.000 1.418 92 I CB 0.406 38.107 38.000 -0.497 0.000 1.102 92 I HN -0.025 nan 8.210 nan 0.000 0.441 93 Y N 2.343 122.617 120.300 -0.043 0.000 2.334 93 Y HA 0.411 4.962 4.550 0.001 0.000 0.336 93 Y C -2.300 173.608 175.900 0.014 0.000 0.960 93 Y CA -2.554 55.537 58.100 -0.015 0.000 1.164 93 Y CB 0.784 39.226 38.460 -0.029 0.000 1.155 93 Y HN -0.127 nan 8.280 nan 0.000 0.478 94 P HA 0.455 nan 4.420 nan 0.000 0.279 94 P C 0.440 177.822 177.300 0.137 0.000 1.239 94 P CA 0.071 63.245 63.100 0.122 0.000 0.789 94 P CB 1.656 33.410 31.700 0.089 0.000 0.933 95 G N 0.434 109.298 108.800 0.108 0.000 4.426 95 G HA2 -0.032 3.929 3.960 0.001 0.000 0.182 95 G HA3 -0.032 3.929 3.960 0.001 0.000 0.182 95 G C -0.346 174.600 174.900 0.076 0.000 1.373 95 G CA -0.067 45.092 45.100 0.098 0.000 0.879 95 G HN 0.535 nan 8.290 nan 0.000 0.294 96 E N 0.000 120.250 120.200 0.083 0.000 2.725 96 E HA 0.000 4.350 4.350 0.001 0.000 0.291 96 E CA 0.000 56.436 56.400 0.060 0.000 0.976 96 E CB 0.000 29.730 29.700 0.050 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440