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 2be5_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 0.000 177.579 177.584 -0.008 0.000 1.274 2 A CA 0.000 52.038 52.037 0.001 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 E N 0.795 120.983 120.200 -0.020 0.000 2.319 3 E HA 0.501 4.851 4.350 0.000 0.000 0.268 3 E C -2.426 174.152 176.600 -0.036 0.000 1.050 3 E CA -1.646 54.735 56.400 -0.032 0.000 0.878 3 E CB 0.026 29.694 29.700 -0.053 0.000 1.066 3 E HN 0.303 nan 8.360 nan 0.000 0.406 4 P HA -0.006 nan 4.420 nan 0.000 0.261 4 P C 0.335 177.608 177.300 -0.046 0.000 1.183 4 P CA 0.598 63.679 63.100 -0.031 0.000 0.761 4 P CB 0.191 31.875 31.700 -0.028 0.000 0.785 5 G N 3.712 112.494 108.800 -0.031 0.000 2.447 5 G HA2 -0.307 3.653 3.960 0.000 0.000 0.293 5 G HA3 -0.307 3.653 3.960 0.000 0.000 0.293 5 G C 0.929 175.793 174.900 -0.060 0.000 0.894 5 G CA 0.478 45.561 45.100 -0.029 0.000 1.066 5 G HN 0.639 nan 8.290 nan 0.000 0.503 6 I N -0.758 119.762 120.570 -0.084 0.000 2.361 6 I HA -0.108 4.062 4.170 0.000 0.000 0.251 6 I C 1.992 178.024 176.117 -0.141 0.000 1.133 6 I CA 2.275 63.456 61.300 -0.199 0.000 1.413 6 I CB -0.042 37.840 38.000 -0.196 0.000 1.073 6 I HN 0.333 nan 8.210 nan 0.000 0.424 7 D N 1.002 121.426 120.400 0.040 0.000 2.084 7 D HA -0.198 4.442 4.640 0.000 0.000 0.196 7 D C 2.061 178.435 176.300 0.124 0.000 0.985 7 D CA 1.439 55.537 54.000 0.163 0.000 0.826 7 D CB -0.471 40.401 40.800 0.120 0.000 0.978 7 D HN 0.405 nan 8.370 nan 0.000 0.456 8 K N 0.633 121.066 120.400 0.055 0.000 2.074 8 K HA -0.113 4.207 4.320 0.000 0.000 0.209 8 K C 2.410 179.034 176.600 0.041 0.000 1.048 8 K CA 0.737 57.050 56.287 0.044 0.000 0.926 8 K CB -0.210 32.300 32.500 0.016 0.000 0.713 8 K HN 0.117 nan 8.250 nan 0.000 0.444 9 L N -0.185 121.027 121.223 -0.018 0.000 1.976 9 L HA -0.168 4.172 4.340 0.000 0.000 0.209 9 L C 2.331 179.220 176.870 0.032 0.000 1.071 9 L CA 1.437 56.239 54.840 -0.063 0.000 0.746 9 L CB -0.459 41.477 42.059 -0.204 0.000 0.890 9 L HN 0.174 nan 8.230 nan 0.000 0.432 10 F N 0.074 120.032 119.950 0.013 0.000 2.115 10 F HA -0.288 4.239 4.527 0.000 0.000 0.300 10 F C 2.433 178.261 175.800 0.046 0.000 1.092 10 F CA 0.918 58.935 58.000 0.029 0.000 1.245 10 F CB -0.555 38.464 39.000 0.032 0.000 0.995 10 F HN 0.174 nan 8.300 nan 0.000 0.481 11 G N -0.670 108.281 108.800 0.253 0.000 2.422 11 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 11 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 11 G C 1.434 176.426 174.900 0.154 0.000 1.146 11 G CA 0.434 45.632 45.100 0.163 0.000 0.769 11 G HN 0.140 nan 8.290 nan 0.000 0.547 12 M N 0.921 120.615 119.600 0.156 0.000 2.686 12 M HA 0.121 4.601 4.480 0.000 0.000 0.246 12 M C 0.695 177.190 176.300 0.324 0.000 1.096 12 M CA 0.302 55.719 55.300 0.195 0.000 1.076 12 M CB -0.653 32.044 32.600 0.163 0.000 1.504 12 M HN 0.165 nan 8.290 nan 0.000 0.524 13 V N -2.532 117.551 119.914 0.281 0.000 2.769 13 V HA 0.366 4.486 4.120 0.000 0.000 0.312 13 V C 0.788 177.023 176.094 0.235 0.000 1.061 13 V CA -0.954 61.559 62.300 0.356 0.000 0.931 13 V CB 1.714 33.701 31.823 0.274 0.000 1.010 13 V HN 0.253 nan 8.190 nan 0.000 0.433 14 D N 1.970 122.497 120.400 0.211 0.000 2.144 14 D HA -0.054 4.586 4.640 0.000 0.000 0.200 14 D C 1.014 177.375 176.300 0.102 0.000 0.978 14 D CA 1.356 55.427 54.000 0.119 0.000 0.833 14 D CB 0.406 41.254 40.800 0.080 0.000 0.961 14 D HN 0.653 nan 8.370 nan 0.000 0.470 15 S N -0.546 115.238 115.700 0.140 0.000 2.526 15 S HA 0.275 4.745 4.470 0.000 0.000 0.293 15 S C 0.587 175.307 174.600 0.200 0.000 1.092 15 S CA -0.878 57.390 58.200 0.113 0.000 0.980 15 S CB 2.792 66.042 63.200 0.084 0.000 1.048 15 S HN 0.066 nan 8.310 nan 0.000 0.483 16 K N 3.144 123.666 120.400 0.204 0.000 2.020 16 K HA -0.153 4.167 4.320 0.000 0.000 0.212 16 K C 1.060 177.957 176.600 0.496 0.000 1.050 16 K CA 1.915 58.434 56.287 0.387 0.000 0.929 16 K CB -0.475 32.199 32.500 0.290 0.000 0.714 16 K HN 0.866 nan 8.250 nan 0.000 0.443 17 Y N 0.155 120.521 120.300 0.111 0.000 2.574 17 Y HA -0.127 4.423 4.550 0.000 0.000 0.294 17 Y C 2.556 178.502 175.900 0.077 0.000 1.142 17 Y CA 0.460 58.612 58.100 0.087 0.000 1.314 17 Y CB 0.015 38.510 38.460 0.059 0.000 0.991 17 Y HN 0.229 nan 8.280 nan 0.000 0.555 18 R N 0.547 121.202 120.500 0.257 0.000 2.062 18 R HA -0.135 4.205 4.340 0.000 0.000 0.226 18 R C 2.174 178.522 176.300 0.081 0.000 1.125 18 R CA 0.881 57.089 56.100 0.179 0.000 0.966 18 R CB -0.436 30.000 30.300 0.226 0.000 0.861 18 R HN 0.306 nan 8.270 nan 0.000 0.433 19 L N 1.335 122.597 121.223 0.066 0.000 2.043 19 L HA -0.157 4.183 4.340 0.000 0.000 0.212 19 L C 1.752 178.568 176.870 -0.090 0.000 1.075 19 L CA 2.217 57.011 54.840 -0.077 0.000 0.752 19 L CB -1.001 41.049 42.059 -0.015 0.000 0.891 19 L HN 0.221 nan 8.230 nan 0.000 0.432 20 T N -0.865 113.674 114.554 -0.025 0.000 2.746 20 T HA -0.152 4.198 4.350 0.000 0.000 0.267 20 T C 1.995 176.667 174.700 -0.046 0.000 1.039 20 T CA 1.690 63.757 62.100 -0.055 0.000 1.142 20 T CB -0.413 68.415 68.868 -0.067 0.000 0.866 20 T HN 0.256 nan 8.240 nan 0.000 0.444 21 V N 1.172 121.079 119.914 -0.012 0.000 2.295 21 V HA -0.162 3.958 4.120 0.000 0.000 0.246 21 V C 2.628 178.710 176.094 -0.021 0.000 1.049 21 V CA 1.338 63.639 62.300 0.002 0.000 1.024 21 V CB -0.920 30.931 31.823 0.047 0.000 0.648 21 V HN 0.294 nan 8.190 nan 0.000 0.447 22 V N -0.418 119.459 119.914 -0.061 0.000 2.220 22 V HA -0.273 3.847 4.120 0.000 0.000 0.246 22 V C 2.459 178.495 176.094 -0.097 0.000 1.049 22 V CA 2.247 64.483 62.300 -0.107 0.000 1.003 22 V CB -0.560 31.066 31.823 -0.329 0.000 0.634 22 V HN 0.370 nan 8.190 nan 0.000 0.444 23 V N -0.018 119.823 119.914 -0.122 0.000 2.250 23 V HA -0.369 3.751 4.120 0.000 0.000 0.250 23 V C 2.678 178.739 176.094 -0.054 0.000 1.060 23 V CA 2.522 64.769 62.300 -0.089 0.000 1.030 23 V CB -1.053 30.712 31.823 -0.096 0.000 0.643 23 V HN 0.617 nan 8.190 nan 0.000 0.445 24 A N -0.914 121.877 122.820 -0.049 0.000 1.902 24 A HA -0.249 4.071 4.320 0.000 0.000 0.217 24 A C 2.250 179.816 177.584 -0.030 0.000 1.181 24 A CA 2.019 54.035 52.037 -0.035 0.000 0.623 24 A CB -0.450 18.531 19.000 -0.032 0.000 0.818 24 A HN 0.571 nan 8.150 nan 0.000 0.443 25 K N -1.149 119.237 120.400 -0.023 0.000 2.217 25 K HA -0.096 4.224 4.320 0.000 0.000 0.202 25 K C 2.235 178.824 176.600 -0.019 0.000 1.051 25 K CA 1.184 57.464 56.287 -0.012 0.000 0.952 25 K CB -0.057 32.448 32.500 0.009 0.000 0.736 25 K HN 0.319 nan 8.250 nan 0.000 0.453 26 R N 1.539 122.023 120.500 -0.027 0.000 2.075 26 R HA 0.025 4.365 4.340 0.000 0.000 0.226 26 R C 1.949 178.212 176.300 -0.062 0.000 1.114 26 R CA 1.552 57.632 56.100 -0.033 0.000 0.972 26 R CB -0.677 29.604 30.300 -0.033 0.000 0.869 26 R HN 0.107 nan 8.270 nan 0.000 0.437 27 A N 0.208 122.998 122.820 -0.051 0.000 1.978 27 A HA -0.218 4.102 4.320 0.000 0.000 0.220 27 A C 2.119 179.656 177.584 -0.079 0.000 1.170 27 A CA 1.645 53.649 52.037 -0.055 0.000 0.636 27 A CB -0.553 18.437 19.000 -0.017 0.000 0.810 27 A HN 0.510 nan 8.150 nan 0.000 0.448 28 Q N -0.342 119.413 119.800 -0.075 0.000 2.002 28 Q HA -0.270 4.070 4.340 0.000 0.000 0.204 28 Q C 2.415 178.308 176.000 -0.178 0.000 0.988 28 Q CA 2.406 58.151 55.803 -0.097 0.000 0.843 28 Q CB -0.287 28.407 28.738 -0.074 0.000 0.908 28 Q HN 0.916 nan 8.270 nan 0.000 0.420 29 Q N -0.413 119.278 119.800 -0.182 0.000 2.170 29 Q HA -0.195 4.145 4.340 0.000 0.000 0.203 29 Q C 1.882 177.711 176.000 -0.286 0.000 0.976 29 Q CA 1.238 56.855 55.803 -0.310 0.000 0.858 29 Q CB -0.305 28.458 28.738 0.042 0.000 0.907 29 Q HN 0.297 nan 8.270 nan 0.000 0.433 30 L N 0.943 122.011 121.223 -0.258 0.000 2.043 30 L HA -0.198 4.142 4.340 0.000 0.000 0.212 30 L C 2.259 178.880 176.870 -0.416 0.000 1.075 30 L CA 1.700 56.267 54.840 -0.456 0.000 0.752 30 L CB -0.509 41.187 42.059 -0.604 0.000 0.891 30 L HN 0.451 nan 8.230 nan 0.000 0.432 31 L N -3.760 117.358 121.223 -0.176 0.000 2.130 31 L HA 0.092 4.432 4.340 0.000 0.000 0.200 31 L C 2.545 179.369 176.870 -0.077 0.000 1.075 31 L CA 0.693 55.542 54.840 0.016 0.000 0.768 31 L CB -0.999 41.085 42.059 0.041 0.000 0.933 31 L HN -0.178 nan 8.230 nan 0.000 0.451 32 R N 0.349 120.728 120.500 -0.202 0.000 2.103 32 R HA -0.124 4.216 4.340 0.000 0.000 0.234 32 R C 2.423 178.617 176.300 -0.176 0.000 1.132 32 R CA 1.918 57.876 56.100 -0.238 0.000 0.925 32 R CB -1.128 28.937 30.300 -0.392 0.000 0.842 32 R HN 0.523 nan 8.270 nan 0.000 0.430 33 H N -0.729 118.321 119.070 -0.033 0.000 2.563 33 H HA 0.276 4.832 4.556 0.000 0.000 0.272 33 H C 0.555 175.891 175.328 0.013 0.000 1.005 33 H CA 1.029 57.072 56.048 -0.009 0.000 1.171 33 H CB -0.494 29.248 29.762 -0.034 0.000 1.351 33 H HN 0.383 nan 8.280 nan 0.000 0.602 34 G N 0.035 108.873 108.800 0.064 0.000 2.841 34 G HA2 -0.181 3.779 3.960 0.000 0.000 0.684 34 G HA3 -0.181 3.779 3.960 0.000 0.000 0.684 34 G C -0.296 174.616 174.900 0.021 0.000 1.273 34 G CA -0.535 44.619 45.100 0.090 0.000 0.811 34 G HN 0.176 nan 8.290 nan 0.000 0.631 35 F N 1.026 120.927 119.950 -0.082 0.000 2.699 35 F HA 0.208 4.735 4.527 0.000 0.000 0.298 35 F C 2.330 178.065 175.800 -0.108 0.000 1.154 35 F CA 0.905 58.797 58.000 -0.180 0.000 1.457 35 F CB 0.361 39.196 39.000 -0.276 0.000 1.106 35 F HN 0.348 nan 8.300 nan 0.000 0.585 36 K N 0.456 120.918 120.400 0.103 0.000 2.505 36 K HA 0.025 4.345 4.320 0.000 0.000 0.192 36 K C 0.001 176.614 176.600 0.022 0.000 1.025 36 K CA 0.162 56.576 56.287 0.211 0.000 1.086 36 K CB -0.697 32.012 32.500 0.348 0.000 0.840 36 K HN 0.211 nan 8.250 nan 0.000 0.514 37 N N 1.288 119.691 118.700 -0.494 0.000 3.167 37 N HA -0.050 4.690 4.740 0.000 0.000 0.318 37 N C -0.251 175.031 175.510 -0.379 0.000 1.268 37 N CA 0.377 52.799 53.050 -1.047 0.000 1.197 37 N CB 0.204 38.180 38.487 -0.851 0.000 1.464 37 N HN -0.034 nan 8.380 nan 0.000 0.555 38 T N -1.605 112.911 114.554 -0.063 0.000 2.940 38 T HA 0.417 4.767 4.350 0.000 0.000 0.288 38 T C 1.015 175.752 174.700 0.062 0.000 1.045 38 T CA -0.840 61.295 62.100 0.059 0.000 1.018 38 T CB 1.061 70.058 68.868 0.216 0.000 1.151 38 T HN -0.008 nan 8.240 nan 0.000 0.529 39 V N 1.085 121.009 119.914 0.018 0.000 3.578 39 V HA 0.337 4.457 4.120 0.000 0.000 0.290 39 V C 0.287 176.368 176.094 -0.023 0.000 1.376 39 V CA -0.071 62.238 62.300 0.015 0.000 1.083 39 V CB -0.217 31.611 31.823 0.009 0.000 0.911 39 V HN 0.594 nan 8.190 nan 0.000 0.433 40 L N -2.732 118.446 121.223 -0.075 0.000 3.320 40 L HA 0.660 5.000 4.340 0.000 0.000 0.331 40 L C 1.048 177.821 176.870 -0.162 0.000 1.306 40 L CA 0.070 54.843 54.840 -0.112 0.000 0.892 40 L CB -0.065 41.911 42.059 -0.138 0.000 1.337 40 L HN 0.032 nan 8.230 nan 0.000 0.604 41 E N 1.465 121.591 120.200 -0.123 0.000 2.047 41 E HA 0.048 4.398 4.350 0.000 0.000 0.191 41 E C -0.726 175.787 176.600 -0.145 0.000 0.987 41 E CA 1.152 57.466 56.400 -0.142 0.000 0.799 41 E CB -0.885 28.798 29.700 -0.029 0.000 0.752 41 E HN 0.387 nan 8.360 nan 0.000 0.449 42 P HA -0.266 nan 4.420 nan 0.000 0.234 42 P C 1.070 178.290 177.300 -0.134 0.000 0.905 42 P CA 2.400 65.439 63.100 -0.101 0.000 1.088 42 P CB -0.299 31.360 31.700 -0.067 0.000 0.681 43 E N 0.871 121.008 120.200 -0.104 0.000 2.001 43 E HA -0.154 4.196 4.350 0.000 0.000 0.195 43 E C 0.228 176.766 176.600 -0.104 0.000 1.002 43 E CA 1.691 58.034 56.400 -0.095 0.000 0.819 43 E CB -1.185 28.477 29.700 -0.064 0.000 0.769 43 E HN 0.437 nan 8.360 nan 0.000 0.454 44 E N 1.548 121.693 120.200 -0.091 0.000 2.102 44 E HA 0.374 4.724 4.350 0.000 0.000 0.263 44 E C -0.479 176.057 176.600 -0.107 0.000 0.894 44 E CA -0.582 55.772 56.400 -0.077 0.000 0.746 44 E CB 1.404 31.074 29.700 -0.050 0.000 1.129 44 E HN 0.188 nan 8.360 nan 0.000 0.416 45 R N 1.490 121.923 120.500 -0.113 0.000 3.045 45 R HA 0.622 4.962 4.340 0.000 0.000 0.245 45 R C -2.913 173.338 176.300 -0.081 0.000 1.333 45 R CA -2.464 53.532 56.100 -0.173 0.000 1.036 45 R CB -1.548 28.608 30.300 -0.241 0.000 1.340 45 R HN 0.107 nan 8.270 nan 0.000 0.488 46 P HA 0.188 nan 4.420 nan 0.000 0.268 46 P C -1.166 176.310 177.300 0.294 0.000 1.205 46 P CA -0.083 63.020 63.100 0.005 0.000 0.771 46 P CB 0.455 32.043 31.700 -0.187 0.000 0.858 47 K N 1.894 122.410 120.400 0.193 0.000 2.557 47 K HA 0.674 4.994 4.320 0.000 0.000 0.257 47 K C -1.466 175.128 176.600 -0.011 0.000 0.933 47 K CA -0.872 55.468 56.287 0.089 0.000 0.820 47 K CB 1.850 34.460 32.500 0.183 0.000 1.330 47 K HN 0.316 nan 8.250 nan 0.000 0.432 48 M N 1.729 121.254 119.600 -0.124 0.000 2.716 48 M HA 0.244 4.724 4.480 0.000 0.000 0.307 48 M C -0.645 175.576 176.300 -0.132 0.000 1.223 48 M CA -0.385 54.856 55.300 -0.098 0.000 0.871 48 M CB 2.476 35.020 32.600 -0.094 0.000 1.739 48 M HN 0.756 nan 8.290 nan 0.000 0.475 49 Q N -0.173 119.574 119.800 -0.087 0.000 2.179 49 Q HA 0.176 4.516 4.340 0.000 0.000 0.213 49 Q C 0.550 176.509 176.000 -0.069 0.000 0.833 49 Q CA -0.025 55.732 55.803 -0.077 0.000 0.990 49 Q CB 0.387 29.098 28.738 -0.044 0.000 1.132 49 Q HN 0.793 nan 8.270 nan 0.000 0.493 50 T N 1.048 115.557 114.554 -0.075 0.000 3.035 50 T HA 0.044 4.394 4.350 0.000 0.000 0.268 50 T C 0.234 174.899 174.700 -0.058 0.000 1.109 50 T CA 0.875 62.941 62.100 -0.058 0.000 1.119 50 T CB -0.006 68.828 68.868 -0.056 0.000 0.900 50 T HN 0.222 nan 8.240 nan 0.000 0.503 51 L N -1.257 119.917 121.223 -0.083 0.000 3.042 51 L HA 0.518 4.858 4.340 0.000 0.000 0.282 51 L C -1.229 175.543 176.870 -0.163 0.000 1.032 51 L CA -0.509 54.278 54.840 -0.088 0.000 1.001 51 L CB 1.035 43.047 42.059 -0.077 0.000 1.587 51 L HN -0.457 nan 8.230 nan 0.000 0.368 52 E N 0.121 120.187 120.200 -0.224 0.000 2.394 52 E HA 0.341 4.691 4.350 0.000 0.000 0.191 52 E C 1.340 177.281 176.600 -1.098 0.000 1.044 52 E CA 0.693 56.792 56.400 -0.502 0.000 0.939 52 E CB -0.152 29.399 29.700 -0.248 0.000 1.089 52 E HN 0.755 nan 8.360 nan 0.000 0.456 53 G N 0.497 108.961 108.800 -0.560 0.000 2.780 53 G HA2 -0.215 3.745 3.960 0.000 0.000 0.205 53 G HA3 -0.215 3.745 3.960 0.000 0.000 0.205 53 G C 1.210 175.904 174.900 -0.345 0.000 1.158 53 G CA 0.092 44.949 45.100 -0.405 0.000 0.812 53 G HN 0.383 nan 8.290 nan 0.000 0.521 54 L N -0.845 120.115 121.223 -0.437 0.000 2.376 54 L HA 0.187 4.527 4.340 0.000 0.000 0.219 54 L C 2.191 179.180 176.870 0.199 0.000 1.133 54 L CA 0.363 55.149 54.840 -0.090 0.000 0.816 54 L CB -0.198 41.871 42.059 0.016 0.000 0.933 54 L HN 0.366 nan 8.230 nan 0.000 0.449 55 F N -0.582 119.493 119.950 0.210 0.000 2.346 55 F HA -0.284 4.243 4.527 0.000 0.000 0.301 55 F C 2.190 178.188 175.800 0.330 0.000 1.070 55 F CA 0.698 58.882 58.000 0.306 0.000 1.407 55 F CB -0.195 38.911 39.000 0.176 0.000 1.072 55 F HN 0.321 nan 8.300 nan 0.000 0.543 56 D N 0.311 120.860 120.400 0.248 0.000 2.943 56 D HA -0.043 4.597 4.640 0.000 0.000 0.282 56 D C 0.241 176.303 176.300 -0.397 0.000 1.148 56 D CA 1.425 55.448 54.000 0.038 0.000 1.006 56 D CB 0.232 41.034 40.800 0.003 0.000 1.168 56 D HN 0.394 nan 8.370 nan 0.000 0.450 57 D N -1.011 119.090 120.400 -0.499 0.000 3.118 57 D HA 0.224 4.864 4.640 0.000 0.000 0.352 57 D C -2.155 173.765 176.300 -0.633 0.000 1.498 57 D CA -0.609 52.827 54.000 -0.940 0.000 0.759 57 D CB 0.834 41.212 40.800 -0.704 0.000 1.251 57 D HN 0.035 nan 8.370 nan 0.000 0.504 58 P HA 0.070 nan 4.420 nan 0.000 0.200 58 P C -0.362 176.804 177.300 -0.223 0.000 1.198 58 P CA 0.304 63.261 63.100 -0.238 0.000 0.892 58 P CB 0.229 31.867 31.700 -0.103 0.000 0.724 59 N N -1.061 117.576 118.700 -0.105 0.000 2.425 59 N HA 0.359 5.099 4.740 0.000 0.000 0.268 59 N C 0.714 176.251 175.510 0.045 0.000 0.991 59 N CA -0.242 52.794 53.050 -0.023 0.000 0.931 59 N CB 1.106 39.620 38.487 0.046 0.000 1.130 59 N HN -0.018 nan 8.380 nan 0.000 0.493 60 A N 3.607 126.465 122.820 0.063 0.000 1.834 60 A HA -0.230 4.090 4.320 0.000 0.000 0.216 60 A C 1.677 179.356 177.584 0.159 0.000 1.203 60 A CA 1.737 53.883 52.037 0.183 0.000 0.621 60 A CB -0.670 18.407 19.000 0.129 0.000 0.841 60 A HN 0.868 nan 8.150 nan 0.000 0.446 61 E N 0.174 120.432 120.200 0.096 0.000 2.333 61 E HA -0.075 4.275 4.350 0.000 0.000 0.198 61 E C 1.469 178.145 176.600 0.127 0.000 1.007 61 E CA 1.471 57.920 56.400 0.081 0.000 0.845 61 E CB -1.436 28.278 29.700 0.023 0.000 0.766 61 E HN 0.509 nan 8.360 nan 0.000 0.507 62 T N -0.230 114.431 114.554 0.179 0.000 2.962 62 T HA -0.105 4.245 4.350 0.000 0.000 0.270 62 T C 0.704 175.567 174.700 0.273 0.000 1.088 62 T CA 1.075 63.287 62.100 0.187 0.000 1.127 62 T CB -0.242 68.744 68.868 0.196 0.000 0.883 62 T HN 0.287 nan 8.240 nan 0.000 0.493 63 W N 1.521 122.853 121.300 0.054 0.000 2.501 63 W HA 0.340 5.000 4.660 0.000 0.000 0.309 63 W C 2.807 179.312 176.519 -0.024 0.000 1.165 63 W CA 0.081 57.449 57.345 0.039 0.000 1.381 63 W CB -1.287 28.211 29.460 0.064 0.000 1.142 63 W HN 0.189 nan 8.180 nan 0.000 0.509 64 A N 0.407 123.358 122.820 0.218 0.000 1.896 64 A HA -0.326 3.994 4.320 0.000 0.000 0.220 64 A C 1.994 179.586 177.584 0.015 0.000 1.206 64 A CA 2.977 55.055 52.037 0.069 0.000 0.647 64 A CB -1.101 17.913 19.000 0.024 0.000 0.828 64 A HN 0.305 nan 8.150 nan 0.000 0.455 65 M N -1.478 118.128 119.600 0.009 0.000 2.080 65 M HA -0.185 4.295 4.480 0.000 0.000 0.260 65 M C 2.251 178.531 176.300 -0.034 0.000 1.068 65 M CA 2.176 57.454 55.300 -0.036 0.000 1.109 65 M CB -0.422 32.154 32.600 -0.039 0.000 1.342 65 M HN 0.338 nan 8.290 nan 0.000 0.405 66 K N 1.072 121.463 120.400 -0.016 0.000 2.211 66 K HA -0.187 4.133 4.320 0.000 0.000 0.204 66 K C 1.429 177.989 176.600 -0.068 0.000 1.047 66 K CA 1.757 58.012 56.287 -0.053 0.000 0.935 66 K CB -0.054 32.391 32.500 -0.093 0.000 0.728 66 K HN 0.588 nan 8.250 nan 0.000 0.452 67 E N -0.629 119.541 120.200 -0.049 0.000 2.075 67 E HA -0.084 4.266 4.350 0.000 0.000 0.190 67 E C 1.850 178.431 176.600 -0.032 0.000 0.969 67 E CA 0.501 56.874 56.400 -0.046 0.000 0.815 67 E CB -0.418 29.266 29.700 -0.025 0.000 0.776 67 E HN 0.043 nan 8.360 nan 0.000 0.457 68 L N 1.497 122.697 121.223 -0.038 0.000 2.081 68 L HA -0.124 4.216 4.340 0.000 0.000 0.212 68 L C 2.240 179.090 176.870 -0.033 0.000 1.080 68 L CA 1.349 56.161 54.840 -0.047 0.000 0.754 68 L CB -0.434 41.562 42.059 -0.106 0.000 0.893 68 L HN 0.236 nan 8.230 nan 0.000 0.433 69 L N -1.355 119.843 121.223 -0.041 0.000 2.261 69 L HA -0.128 4.212 4.340 0.000 0.000 0.216 69 L C 0.729 177.590 176.870 -0.015 0.000 1.114 69 L CA 0.804 55.625 54.840 -0.031 0.000 0.777 69 L CB -0.230 41.805 42.059 -0.040 0.000 0.910 69 L HN 0.269 nan 8.230 nan 0.000 0.440 70 T N -1.388 113.156 114.554 -0.016 0.000 2.881 70 T HA 0.388 4.738 4.350 0.000 0.000 0.278 70 T C 0.655 175.363 174.700 0.012 0.000 0.982 70 T CA -0.103 61.992 62.100 -0.008 0.000 0.989 70 T CB 1.406 70.261 68.868 -0.021 0.000 1.058 70 T HN 0.199 nan 8.240 nan 0.000 0.529 71 G N -0.078 108.733 108.800 0.017 0.000 3.949 71 G HA2 0.173 4.133 3.960 0.000 0.000 0.295 71 G HA3 0.173 4.133 3.960 0.000 0.000 0.295 71 G C 0.905 175.825 174.900 0.034 0.000 1.286 71 G CA -0.433 44.687 45.100 0.035 0.000 1.171 71 G HN 0.546 nan 8.290 nan 0.000 0.586 72 R N -0.754 119.764 120.500 0.030 0.000 2.123 72 R HA 0.251 4.591 4.340 0.000 0.000 0.209 72 R C 0.645 176.972 176.300 0.046 0.000 1.078 72 R CA -0.104 56.014 56.100 0.029 0.000 1.028 72 R CB 0.043 30.353 30.300 0.017 0.000 0.939 72 R HN 0.270 nan 8.270 nan 0.000 0.463 73 L N 0.955 122.213 121.223 0.058 0.000 2.472 73 L HA 0.181 4.521 4.340 0.000 0.000 0.260 73 L C -0.211 176.738 176.870 0.133 0.000 1.209 73 L CA -0.262 54.628 54.840 0.083 0.000 0.817 73 L CB 0.915 43.020 42.059 0.077 0.000 1.106 73 L HN -0.169 nan 8.230 nan 0.000 0.479 74 V N 1.552 121.555 119.914 0.148 0.000 2.567 74 V HA 0.318 4.438 4.120 0.000 0.000 0.298 74 V C -0.817 175.404 176.094 0.211 0.000 1.047 74 V CA -0.494 61.897 62.300 0.151 0.000 0.880 74 V CB 1.226 33.082 31.823 0.055 0.000 1.009 74 V HN 0.513 nan 8.190 nan 0.000 0.429 75 F N 2.379 122.338 119.950 0.015 0.000 2.426 75 F HA 1.003 5.530 4.527 0.000 0.000 0.348 75 F C 0.348 176.160 175.800 0.019 0.000 1.124 75 F CA -0.461 57.550 58.000 0.018 0.000 1.008 75 F CB 1.668 40.681 39.000 0.021 0.000 1.139 75 F HN 0.584 nan 8.300 nan 0.000 0.452 76 G N 2.727 111.516 108.800 -0.018 0.000 2.818 76 G HA2 0.313 4.273 3.960 0.000 0.000 0.286 76 G HA3 0.313 4.273 3.960 0.000 0.000 0.286 76 G C -0.233 174.664 174.900 -0.005 0.000 1.364 76 G CA -0.686 44.353 45.100 -0.102 0.000 0.938 76 G HN 0.633 nan 8.290 nan 0.000 0.490 77 E N -0.358 119.830 120.200 -0.020 0.000 2.112 77 E HA -0.015 4.335 4.350 0.000 0.000 0.190 77 E C -0.101 176.509 176.600 0.017 0.000 0.979 77 E CA 0.735 57.142 56.400 0.013 0.000 0.814 77 E CB 0.205 29.906 29.700 0.001 0.000 0.762 77 E HN 0.335 nan 8.360 nan 0.000 0.460 78 N N 0.642 119.344 118.700 0.003 0.000 2.722 78 N HA 0.050 4.790 4.740 0.000 0.000 0.242 78 N C 0.075 175.585 175.510 0.000 0.000 1.398 78 N CA 0.037 53.091 53.050 0.007 0.000 0.755 78 N CB 1.468 39.958 38.487 0.004 0.000 1.268 78 N HN 0.022 nan 8.380 nan 0.000 0.522 79 L N 0.975 122.202 121.223 0.006 0.000 2.121 79 L HA 0.370 4.710 4.340 0.000 0.000 0.200 79 L C -0.066 176.808 176.870 0.007 0.000 1.077 79 L CA 1.615 56.456 54.840 0.002 0.000 0.766 79 L CB 0.387 42.452 42.059 0.009 0.000 0.931 79 L HN 0.038 nan 8.230 nan 0.000 0.452 80 V N 1.069 120.991 119.914 0.014 0.000 2.525 80 V HA 0.411 4.531 4.120 0.000 0.000 0.299 80 V C -2.241 173.861 176.094 0.014 0.000 1.034 80 V CA -1.523 60.784 62.300 0.012 0.000 0.863 80 V CB 0.973 32.804 31.823 0.014 0.000 0.999 80 V HN 0.146 nan 8.190 nan 0.000 0.423 81 P HA -0.052 nan 4.420 nan 0.000 0.257 81 P C 0.918 178.227 177.300 0.015 0.000 1.144 81 P CA 0.425 63.531 63.100 0.011 0.000 0.761 81 P CB 0.475 32.180 31.700 0.008 0.000 0.734 82 E N 2.389 122.600 120.200 0.017 0.000 2.149 82 E HA -0.291 4.059 4.350 0.000 0.000 0.215 82 E C 1.246 177.859 176.600 0.022 0.000 1.055 82 E CA 1.774 58.187 56.400 0.021 0.000 0.870 82 E CB -0.452 29.261 29.700 0.020 0.000 0.764 82 E HN 0.597 nan 8.360 nan 0.000 0.463 83 D N -0.608 119.803 120.400 0.018 0.000 2.355 83 D HA -0.031 4.609 4.640 0.000 0.000 0.206 83 D C 1.871 178.180 176.300 0.015 0.000 1.010 83 D CA 0.107 54.118 54.000 0.019 0.000 0.875 83 D CB 0.261 41.071 40.800 0.016 0.000 0.966 83 D HN -0.053 nan 8.370 nan 0.000 0.512 84 R N 0.872 121.379 120.500 0.011 0.000 2.235 84 R HA 0.017 4.357 4.340 0.000 0.000 0.213 84 R C 2.242 178.543 176.300 0.002 0.000 1.059 84 R CA 0.439 56.543 56.100 0.006 0.000 0.997 84 R CB -0.581 29.722 30.300 0.005 0.000 0.884 84 R HN 0.237 nan 8.270 nan 0.000 0.462 85 L N 0.405 121.631 121.223 0.004 0.000 2.007 85 L HA -0.200 4.140 4.340 0.000 0.000 0.205 85 L C 2.205 179.060 176.870 -0.025 0.000 1.073 85 L CA 1.796 56.633 54.840 -0.006 0.000 0.744 85 L CB -0.439 41.626 42.059 0.009 0.000 0.898 85 L HN 0.378 nan 8.230 nan 0.000 0.435 86 Q N -0.342 119.460 119.800 0.004 0.000 2.234 86 Q HA -0.283 4.057 4.340 0.000 0.000 0.206 86 Q C 2.112 178.108 176.000 -0.005 0.000 0.980 86 Q CA 1.807 57.619 55.803 0.015 0.000 0.869 86 Q CB -0.475 28.304 28.738 0.069 0.000 0.912 86 Q HN 0.510 nan 8.270 nan 0.000 0.436 87 K N 0.728 121.127 120.400 -0.001 0.000 1.984 87 K HA -0.149 4.171 4.320 0.000 0.000 0.209 87 K C 2.064 178.656 176.600 -0.013 0.000 1.046 87 K CA 1.316 57.603 56.287 0.000 0.000 0.934 87 K CB 0.099 32.601 32.500 0.004 0.000 0.717 87 K HN 0.167 nan 8.250 nan 0.000 0.438 88 E N 0.506 120.693 120.200 -0.021 0.000 2.160 88 E HA -0.218 4.132 4.350 0.000 0.000 0.195 88 E C 1.896 178.474 176.600 -0.037 0.000 0.991 88 E CA 1.197 57.584 56.400 -0.022 0.000 0.810 88 E CB -0.103 29.586 29.700 -0.018 0.000 0.742 88 E HN 0.321 nan 8.360 nan 0.000 0.466 89 M N 0.689 120.232 119.600 -0.094 0.000 2.156 89 M HA -0.122 4.358 4.480 0.000 0.000 0.264 89 M C 1.772 178.020 176.300 -0.087 0.000 1.067 89 M CA 1.408 56.601 55.300 -0.178 0.000 1.131 89 M CB 0.124 32.390 32.600 -0.556 0.000 1.368 89 M HN -0.033 nan 8.290 nan 0.000 0.416 90 E N -0.687 119.485 120.200 -0.047 0.000 2.077 90 E HA -0.239 4.111 4.350 0.000 0.000 0.193 90 E C 2.069 178.692 176.600 0.038 0.000 0.989 90 E CA 1.207 57.629 56.400 0.038 0.000 0.800 90 E CB -0.147 29.581 29.700 0.046 0.000 0.746 90 E HN 0.327 nan 8.360 nan 0.000 0.452 91 R N 0.516 121.024 120.500 0.013 0.000 2.091 91 R HA -0.108 4.232 4.340 0.000 0.000 0.238 91 R C 2.083 178.379 176.300 -0.007 0.000 1.136 91 R CA 1.360 57.462 56.100 0.004 0.000 0.959 91 R CB -0.184 30.114 30.300 -0.004 0.000 0.856 91 R HN 0.243 nan 8.270 nan 0.000 0.437 92 I N -2.328 118.239 120.570 -0.005 0.000 3.228 92 I HA -0.001 4.169 4.170 0.000 0.000 0.279 92 I C -0.119 175.912 176.117 -0.144 0.000 1.221 92 I CA 0.137 61.398 61.300 -0.065 0.000 1.458 92 I CB 0.290 38.261 38.000 -0.047 0.000 1.105 92 I HN -0.004 nan 8.210 nan 0.000 0.445 93 Y N 2.683 122.978 120.300 -0.008 0.000 2.345 93 Y HA 0.392 4.942 4.550 0.000 0.000 0.331 93 Y C -2.371 173.552 175.900 0.038 0.000 0.959 93 Y CA -2.330 55.781 58.100 0.019 0.000 1.204 93 Y CB 1.129 39.605 38.460 0.027 0.000 1.135 93 Y HN -0.097 nan 8.280 nan 0.000 0.477 94 P HA 0.584 nan 4.420 nan 0.000 0.281 94 P C 0.424 177.817 177.300 0.154 0.000 1.264 94 P CA -0.111 63.056 63.100 0.111 0.000 0.824 94 P CB 1.848 33.573 31.700 0.042 0.000 1.092 95 G N -1.140 107.727 108.800 0.112 0.000 3.006 95 G HA2 -0.117 3.843 3.960 0.000 0.000 0.195 95 G HA3 -0.117 3.843 3.960 0.000 0.000 0.195 95 G C -0.121 174.827 174.900 0.080 0.000 1.034 95 G CA 0.149 45.312 45.100 0.105 0.000 0.807 95 G HN 0.575 nan 8.290 nan 0.000 0.469 96 E N 0.000 120.250 120.200 0.084 0.000 2.725 96 E HA 0.000 4.350 4.350 0.000 0.000 0.291 96 E CA 0.000 56.438 56.400 0.063 0.000 0.976 96 E CB 0.000 29.729 29.700 0.048 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440