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 2cb8_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQAEFEKAAE EVRHLKTKPS DEEMLFIYGH YKQATVGDIN TERPGMLDFT DATA SEQUENCE GKAKWDAWNE LKGTSKEDAM KAYINKVEEL KKKYGI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.657 174.600 0.094 0.000 1.055 2 S CA 0.000 58.230 58.200 0.049 0.000 1.107 2 S CB 0.000 63.228 63.200 0.046 0.000 0.593 3 Q N 0.382 120.238 119.800 0.093 0.000 2.124 3 Q HA -0.056 4.284 4.340 0.000 0.000 0.202 3 Q C 2.416 178.499 176.000 0.139 0.000 0.977 3 Q CA 1.794 57.689 55.803 0.153 0.000 0.850 3 Q CB -0.490 28.306 28.738 0.097 0.000 0.901 3 Q HN 0.844 nan 8.270 nan 0.000 0.429 4 A N 1.153 124.025 122.820 0.086 0.000 1.930 4 A HA -0.221 4.099 4.320 0.000 0.000 0.217 4 A C 1.774 179.411 177.584 0.088 0.000 1.175 4 A CA 1.450 53.526 52.037 0.064 0.000 0.627 4 A CB -0.321 18.706 19.000 0.044 0.000 0.815 4 A HN 0.322 nan 8.150 nan 0.000 0.443 5 E N -1.409 118.859 120.200 0.114 0.000 2.150 5 E HA -0.116 4.234 4.350 0.000 0.000 0.193 5 E C 1.717 178.453 176.600 0.227 0.000 0.985 5 E CA 0.877 57.358 56.400 0.136 0.000 0.814 5 E CB -0.221 29.548 29.700 0.115 0.000 0.752 5 E HN 0.633 nan 8.360 nan 0.000 0.466 6 F N 2.387 122.363 119.950 0.044 0.000 2.102 6 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 6 F C 2.142 177.966 175.800 0.039 0.000 1.105 6 F CA 1.706 59.727 58.000 0.033 0.000 1.239 6 F CB -0.399 38.574 39.000 -0.046 0.000 0.991 6 F HN -0.040 nan 8.300 nan 0.000 0.474 7 E N 0.145 120.332 120.200 -0.021 0.000 2.085 7 E HA -0.324 4.026 4.350 0.000 0.000 0.194 7 E C 2.253 178.848 176.600 -0.008 0.000 0.994 7 E CA 1.611 57.940 56.400 -0.118 0.000 0.801 7 E CB -0.180 29.481 29.700 -0.065 0.000 0.743 7 E HN 0.299 nan 8.360 nan 0.000 0.453 8 K N 0.694 121.129 120.400 0.059 0.000 2.026 8 K HA -0.095 4.225 4.320 0.000 0.000 0.208 8 K C 1.834 178.509 176.600 0.125 0.000 1.048 8 K CA 1.584 57.918 56.287 0.077 0.000 0.929 8 K CB -0.480 32.065 32.500 0.075 0.000 0.713 8 K HN 0.158 nan 8.250 nan 0.000 0.439 9 A N 0.657 123.598 122.820 0.202 0.000 1.902 9 A HA -0.032 4.288 4.320 0.000 0.000 0.217 9 A C 2.392 180.178 177.584 0.337 0.000 1.181 9 A CA 1.949 54.158 52.037 0.287 0.000 0.623 9 A CB -1.092 18.173 19.000 0.441 0.000 0.818 9 A HN 0.473 nan 8.150 nan 0.000 0.443 10 A N -0.146 122.859 122.820 0.308 0.000 2.015 10 A HA -0.088 4.232 4.320 0.000 0.000 0.219 10 A C 1.929 179.584 177.584 0.118 0.000 1.163 10 A CA 2.074 54.244 52.037 0.223 0.000 0.646 10 A CB -0.360 18.595 19.000 -0.074 0.000 0.806 10 A HN 0.647 nan 8.150 nan 0.000 0.448 11 E N 0.593 120.855 120.200 0.104 0.000 2.033 11 E HA -0.142 4.208 4.350 0.000 0.000 0.189 11 E C 1.741 178.466 176.600 0.209 0.000 0.979 11 E CA 1.678 58.154 56.400 0.127 0.000 0.802 11 E CB -0.480 29.275 29.700 0.092 0.000 0.763 11 E HN 0.644 nan 8.360 nan 0.000 0.449 12 E N 0.049 120.352 120.200 0.171 0.000 2.153 12 E HA -0.140 4.210 4.350 0.000 0.000 0.194 12 E C 2.107 178.804 176.600 0.161 0.000 0.988 12 E CA 1.091 57.595 56.400 0.172 0.000 0.811 12 E CB -0.131 29.636 29.700 0.113 0.000 0.746 12 E HN 0.194 nan 8.360 nan 0.000 0.466 13 V N 1.351 121.338 119.914 0.122 0.000 2.720 13 V HA -0.187 3.933 4.120 0.000 0.000 0.256 13 V C 1.650 177.755 176.094 0.018 0.000 1.082 13 V CA 1.393 63.733 62.300 0.067 0.000 1.101 13 V CB -0.285 31.567 31.823 0.049 0.000 0.693 13 V HN 0.157 nan 8.190 nan 0.000 0.479 14 R N -0.553 119.940 120.500 -0.012 0.000 2.307 14 R HA 0.091 4.431 4.340 0.000 0.000 0.199 14 R C 1.263 177.336 176.300 -0.377 0.000 1.000 14 R CA 0.669 56.650 56.100 -0.199 0.000 1.023 14 R CB -0.648 29.486 30.300 -0.276 0.000 0.908 14 R HN 0.670 nan 8.270 nan 0.000 0.473 15 H N -0.524 118.547 119.070 0.003 0.000 2.674 15 H HA 0.258 4.814 4.556 -0.000 0.000 0.274 15 H C 0.222 175.552 175.328 0.004 0.000 1.121 15 H CA -0.392 55.657 56.048 0.001 0.000 1.132 15 H CB 0.642 30.409 29.762 0.008 0.000 1.606 15 H HN -0.045 nan 8.280 nan 0.000 0.558 16 L N 1.278 122.538 121.223 0.062 0.000 2.506 16 L HA -0.039 4.301 4.340 0.000 0.000 0.281 16 L C 1.618 178.493 176.870 0.009 0.000 1.228 16 L CA 0.297 55.167 54.840 0.051 0.000 0.850 16 L CB 0.961 43.035 42.059 0.024 0.000 1.110 16 L HN 0.042 nan 8.230 nan 0.000 0.496 17 K N 0.417 120.840 120.400 0.040 0.000 2.283 17 K HA 0.001 4.321 4.320 0.000 0.000 0.202 17 K C 0.096 176.672 176.600 -0.041 0.000 1.048 17 K CA 0.789 57.088 56.287 0.019 0.000 0.948 17 K CB -0.012 32.519 32.500 0.052 0.000 0.742 17 K HN 0.626 nan 8.250 nan 0.000 0.458 18 T N 0.787 115.258 114.554 -0.139 0.000 2.861 18 T HA 0.194 4.544 4.350 0.000 0.000 0.287 18 T C -0.882 173.527 174.700 -0.484 0.000 1.003 18 T CA -0.864 61.057 62.100 -0.297 0.000 0.977 18 T CB 2.225 70.889 68.868 -0.340 0.000 0.996 18 T HN -0.106 nan 8.240 nan 0.000 0.448 19 K N 3.524 123.724 120.400 -0.333 0.000 2.451 19 K HA 0.227 4.548 4.320 0.000 0.000 0.280 19 K C -2.371 173.979 176.600 -0.417 0.000 1.020 19 K CA -1.115 55.000 56.287 -0.288 0.000 1.008 19 K CB 0.047 32.448 32.500 -0.165 0.000 0.917 19 K HN 0.183 nan 8.250 nan 0.000 0.478 20 P HA -0.040 nan 4.420 nan 0.000 0.269 20 P C -0.834 176.426 177.300 -0.067 0.000 1.217 20 P CA -0.277 62.714 63.100 -0.182 0.000 0.783 20 P CB 0.695 32.386 31.700 -0.014 0.000 0.898 21 S N 0.571 116.295 115.700 0.040 0.000 2.596 21 S HA 0.028 4.498 4.470 0.000 0.000 0.260 21 S C 0.784 175.413 174.600 0.048 0.000 1.336 21 S CA -0.074 58.155 58.200 0.048 0.000 0.993 21 S CB 0.159 63.409 63.200 0.084 0.000 0.923 21 S HN 0.328 nan 8.310 nan 0.000 0.567 22 D N 0.599 121.027 120.400 0.046 0.000 2.117 22 D HA -0.114 4.526 4.640 0.000 0.000 0.197 22 D C 1.808 178.163 176.300 0.091 0.000 0.987 22 D CA 1.697 55.732 54.000 0.058 0.000 0.829 22 D CB -0.445 40.385 40.800 0.049 0.000 0.961 22 D HN 0.869 nan 8.370 nan 0.000 0.460 23 E N 0.673 120.929 120.200 0.093 0.000 2.085 23 E HA -0.222 4.128 4.350 0.000 0.000 0.194 23 E C 1.664 178.358 176.600 0.157 0.000 0.994 23 E CA 1.109 57.582 56.400 0.122 0.000 0.801 23 E CB 0.096 29.853 29.700 0.096 0.000 0.743 23 E HN 0.320 nan 8.360 nan 0.000 0.453 24 E N -0.283 119.985 120.200 0.114 0.000 2.072 24 E HA -0.170 4.180 4.350 0.000 0.000 0.191 24 E C 2.185 178.878 176.600 0.156 0.000 0.985 24 E CA 1.126 57.587 56.400 0.101 0.000 0.801 24 E CB -0.023 29.721 29.700 0.073 0.000 0.750 24 E HN 0.321 nan 8.360 nan 0.000 0.452 25 M N 0.279 119.957 119.600 0.130 0.000 2.117 25 M HA -0.141 4.340 4.480 0.000 0.000 0.262 25 M C 2.339 178.770 176.300 0.219 0.000 1.065 25 M CA 1.365 56.747 55.300 0.138 0.000 1.114 25 M CB -0.698 31.952 32.600 0.084 0.000 1.361 25 M HN 0.183 nan 8.290 nan 0.000 0.408 26 L N -1.450 119.909 121.223 0.226 0.000 2.093 26 L HA -0.191 4.149 4.340 0.000 0.000 0.208 26 L C 2.453 179.535 176.870 0.353 0.000 1.085 26 L CA 0.841 55.846 54.840 0.274 0.000 0.755 26 L CB -0.675 41.514 42.059 0.217 0.000 0.904 26 L HN 0.102 nan 8.230 nan 0.000 0.435 27 F N 0.636 120.709 119.950 0.204 0.000 2.102 27 F HA -0.273 4.254 4.527 0.001 0.000 0.298 27 F C 2.369 178.357 175.800 0.312 0.000 1.105 27 F CA 1.512 59.665 58.000 0.255 0.000 1.239 27 F CB -0.055 39.008 39.000 0.103 0.000 0.991 27 F HN -0.116 nan 8.300 nan 0.000 0.474 28 I N -0.377 120.491 120.570 0.497 0.000 2.179 28 I HA -0.317 3.853 4.170 0.000 0.000 0.242 28 I C 2.352 178.747 176.117 0.463 0.000 1.088 28 I CA 1.665 63.179 61.300 0.357 0.000 1.357 28 I CB -1.561 36.529 38.000 0.150 0.000 1.051 28 I HN 0.273 nan 8.210 nan 0.000 0.409 29 Y N 1.942 122.394 120.300 0.254 0.000 2.114 29 Y HA -0.179 4.371 4.550 0.000 0.000 0.284 29 Y C 2.559 178.544 175.900 0.142 0.000 1.143 29 Y CA 1.969 60.180 58.100 0.184 0.000 1.135 29 Y CB -0.841 37.688 38.460 0.115 0.000 0.980 29 Y HN 0.118 nan 8.280 nan 0.000 0.499 30 G N -1.511 107.329 108.800 0.067 0.000 2.418 30 G HA2 -0.286 3.675 3.960 0.000 0.000 0.217 30 G HA3 -0.286 3.675 3.960 0.000 0.000 0.217 30 G C 1.141 175.838 174.900 -0.338 0.000 1.158 30 G CA 1.249 46.252 45.100 -0.162 0.000 0.771 30 G HN 0.551 nan 8.290 nan 0.000 0.545 31 H N -1.856 117.128 119.070 -0.143 0.000 2.428 31 H HA 0.011 4.567 4.556 0.000 0.000 0.296 31 H C 2.014 177.309 175.328 -0.056 0.000 1.062 31 H CA 1.195 57.179 56.048 -0.107 0.000 1.350 31 H CB -0.278 29.443 29.762 -0.068 0.000 1.403 31 H HN 0.440 nan 8.280 nan 0.000 0.533 32 Y N 1.990 122.318 120.300 0.047 0.000 2.128 32 Y HA -0.249 4.301 4.550 0.000 0.000 0.284 32 Y C 1.861 177.552 175.900 -0.349 0.000 1.154 32 Y CA 1.431 59.468 58.100 -0.105 0.000 1.149 32 Y CB 0.110 38.532 38.460 -0.063 0.000 0.976 32 Y HN -0.070 nan 8.280 nan 0.000 0.505 33 K N 0.013 120.012 120.400 -0.669 0.000 2.057 33 K HA -0.210 4.110 4.320 0.000 0.000 0.206 33 K C 2.079 178.158 176.600 -0.868 0.000 1.050 33 K CA 1.563 57.144 56.287 -1.178 0.000 0.935 33 K CB -0.627 30.475 32.500 -2.330 0.000 0.715 33 K HN 0.368 nan 8.250 nan 0.000 0.439 34 Q N 0.763 120.207 119.800 -0.594 0.000 2.170 34 Q HA -0.021 4.319 4.340 0.000 0.000 0.203 34 Q C 1.707 177.586 176.000 -0.202 0.000 0.976 34 Q CA 1.661 57.353 55.803 -0.185 0.000 0.858 34 Q CB -0.217 28.437 28.738 -0.139 0.000 0.907 34 Q HN 0.308 nan 8.270 nan 0.000 0.433 35 A N -1.038 121.601 122.820 -0.301 0.000 2.067 35 A HA -0.033 4.287 4.320 0.000 0.000 0.217 35 A C 1.967 179.406 177.584 -0.242 0.000 1.156 35 A CA 1.541 53.383 52.037 -0.325 0.000 0.683 35 A CB -0.409 18.218 19.000 -0.621 0.000 0.808 35 A HN 0.580 nan 8.150 nan 0.000 0.455 36 T N -4.239 110.127 114.554 -0.312 0.000 3.156 36 T HA 0.069 4.419 4.350 0.000 0.000 0.236 36 T C 1.618 176.213 174.700 -0.175 0.000 0.978 36 T CA 1.034 62.969 62.100 -0.275 0.000 1.240 36 T CB -0.659 67.901 68.868 -0.512 0.000 0.951 36 T HN -0.039 nan 8.240 nan 0.000 0.420 37 V N 1.776 121.580 119.914 -0.182 0.000 2.453 37 V HA 0.358 4.478 4.120 0.000 0.000 0.247 37 V C 1.998 178.130 176.094 0.062 0.000 1.048 37 V CA 1.374 63.669 62.300 -0.009 0.000 1.049 37 V CB -1.405 30.488 31.823 0.118 0.000 0.672 37 V HN 1.136 nan 8.190 nan 0.000 0.457 38 G N 0.071 108.908 108.800 0.062 0.000 2.484 38 G HA2 -0.192 3.769 3.960 0.000 0.000 0.225 38 G HA3 -0.192 3.769 3.960 0.000 0.000 0.225 38 G C -0.809 174.225 174.900 0.224 0.000 1.250 38 G CA -0.137 45.016 45.100 0.087 0.000 0.926 38 G HN 0.322 nan 8.290 nan 0.000 0.581 39 D N 0.584 121.029 120.400 0.075 0.000 2.488 39 D HA 0.316 4.956 4.640 0.000 0.000 0.238 39 D C 1.075 177.266 176.300 -0.181 0.000 1.138 39 D CA 0.171 54.142 54.000 -0.048 0.000 0.873 39 D CB 0.784 41.528 40.800 -0.094 0.000 1.183 39 D HN 0.644 nan 8.370 nan 0.000 0.458 40 I N 2.292 122.445 120.570 -0.696 0.000 2.775 40 I HA -0.187 3.983 4.170 0.000 0.000 0.290 40 I C 0.808 176.554 176.117 -0.618 0.000 1.203 40 I CA 0.314 60.779 61.300 -1.391 0.000 1.433 40 I CB 0.390 37.256 38.000 -1.889 0.000 1.354 40 I HN 0.374 nan 8.210 nan 0.000 0.579 41 N N 3.800 122.235 118.700 -0.442 0.000 2.307 41 N HA 0.080 4.820 4.740 0.000 0.000 0.248 41 N C -0.613 174.892 175.510 -0.007 0.000 1.322 41 N CA -0.251 52.727 53.050 -0.121 0.000 0.861 41 N CB 0.242 38.722 38.487 -0.011 0.000 1.303 41 N HN 0.568 nan 8.380 nan 0.000 0.498 42 T N -2.569 111.996 114.554 0.017 0.000 2.924 42 T HA 0.508 4.858 4.350 0.000 0.000 0.291 42 T C -0.352 174.546 174.700 0.331 0.000 1.045 42 T CA -0.671 61.546 62.100 0.194 0.000 1.015 42 T CB 2.233 71.284 68.868 0.306 0.000 1.103 42 T HN -0.097 nan 8.240 nan 0.000 0.496 43 E N 1.169 121.463 120.200 0.158 0.000 2.343 43 E HA 0.215 4.565 4.350 0.000 0.000 0.269 43 E C 0.159 176.531 176.600 -0.380 0.000 1.047 43 E CA -0.522 55.864 56.400 -0.022 0.000 0.874 43 E CB 1.064 30.719 29.700 -0.076 0.000 1.033 43 E HN 0.586 nan 8.360 nan 0.000 0.409 44 R N 2.707 122.584 120.500 -1.038 0.000 2.489 44 R HA 0.101 4.441 4.340 0.000 0.000 0.287 44 R C -2.010 173.882 176.300 -0.681 0.000 1.053 44 R CA -1.087 54.011 56.100 -1.671 0.000 1.036 44 R CB -0.005 29.206 30.300 -1.815 0.000 0.966 44 R HN 0.179 nan 8.270 nan 0.000 0.432 45 P HA -0.001 nan 4.420 nan 0.000 0.269 45 P C -0.358 176.808 177.300 -0.223 0.000 1.217 45 P CA -0.031 62.933 63.100 -0.227 0.000 0.783 45 P CB 0.500 32.127 31.700 -0.123 0.000 0.898 46 G N 1.304 110.002 108.800 -0.170 0.000 2.699 46 G HA2 0.118 4.078 3.960 0.000 0.000 0.246 46 G HA3 0.118 4.078 3.960 0.000 0.000 0.246 46 G C 1.159 175.973 174.900 -0.142 0.000 1.219 46 G CA -0.386 44.624 45.100 -0.150 0.000 0.866 46 G HN 0.666 nan 8.290 nan 0.000 0.572 47 M N -0.304 119.234 119.600 -0.103 0.000 2.267 47 M HA 0.042 4.522 4.480 0.000 0.000 0.263 47 M C 1.347 177.593 176.300 -0.091 0.000 1.063 47 M CA 1.661 56.932 55.300 -0.047 0.000 1.090 47 M CB -0.380 32.219 32.600 -0.002 0.000 1.392 47 M HN 0.318 nan 8.290 nan 0.000 0.422 48 L N 0.186 121.251 121.223 -0.264 0.000 2.607 48 L HA 0.176 4.516 4.340 0.000 0.000 0.228 48 L C 0.311 176.536 176.870 -1.076 0.000 1.123 48 L CA -0.199 54.228 54.840 -0.688 0.000 0.890 48 L CB -0.354 41.475 42.059 -0.383 0.000 1.103 48 L HN 0.206 nan 8.230 nan 0.000 0.468 49 D N 0.022 120.084 120.400 -0.563 0.000 2.522 49 D HA 0.061 4.701 4.640 0.000 0.000 0.218 49 D C 0.918 177.067 176.300 -0.252 0.000 1.149 49 D CA -0.319 53.446 54.000 -0.393 0.000 0.981 49 D CB 0.378 41.061 40.800 -0.195 0.000 1.041 49 D HN -0.050 nan 8.370 nan 0.000 0.518 50 F N 0.788 120.737 119.950 -0.002 0.000 2.084 50 F HA -0.102 4.425 4.527 0.000 0.000 0.296 50 F C 2.564 178.371 175.800 0.011 0.000 1.111 50 F CA 0.826 58.829 58.000 0.005 0.000 1.224 50 F CB -1.096 37.906 39.000 0.004 0.000 0.991 50 F HN 0.234 nan 8.300 nan 0.000 0.471 51 T N -0.273 114.384 114.554 0.171 0.000 2.777 51 T HA -0.084 4.266 4.350 0.000 0.000 0.266 51 T C 2.378 177.104 174.700 0.043 0.000 1.040 51 T CA 1.417 63.567 62.100 0.082 0.000 1.141 51 T CB -1.020 67.874 68.868 0.043 0.000 0.868 51 T HN 0.426 nan 8.240 nan 0.000 0.444 52 G N 2.380 111.197 108.800 0.029 0.000 2.418 52 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 52 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 52 G C 1.519 176.487 174.900 0.113 0.000 1.158 52 G CA 1.146 46.272 45.100 0.043 0.000 0.771 52 G HN 0.628 nan 8.290 nan 0.000 0.545 53 K N 0.404 120.858 120.400 0.090 0.000 2.155 53 K HA 0.348 4.668 4.320 0.000 0.000 0.203 53 K C 2.556 179.290 176.600 0.223 0.000 1.052 53 K CA 1.144 57.511 56.287 0.133 0.000 0.948 53 K CB -0.300 32.234 32.500 0.057 0.000 0.728 53 K HN 0.165 nan 8.250 nan 0.000 0.448 54 A N 2.217 125.142 122.820 0.175 0.000 1.873 54 A HA -0.129 4.191 4.320 0.000 0.000 0.215 54 A C 2.014 179.710 177.584 0.188 0.000 1.186 54 A CA 1.584 53.722 52.037 0.169 0.000 0.616 54 A CB -0.380 18.695 19.000 0.125 0.000 0.823 54 A HN 0.341 nan 8.150 nan 0.000 0.442 55 K N -1.784 118.690 120.400 0.123 0.000 2.032 55 K HA -0.223 4.097 4.320 0.000 0.000 0.209 55 K C 1.812 178.659 176.600 0.411 0.000 1.048 55 K CA 1.743 58.068 56.287 0.063 0.000 0.927 55 K CB -0.311 31.970 32.500 -0.365 0.000 0.712 55 K HN 0.706 nan 8.250 nan 0.000 0.441 56 W N 2.475 123.910 121.300 0.226 0.000 2.358 56 W HA -0.225 4.435 4.660 -0.000 0.000 0.303 56 W C 1.378 178.023 176.519 0.209 0.000 1.208 56 W CA 1.614 59.121 57.345 0.270 0.000 1.274 56 W CB -0.024 29.521 29.460 0.143 0.000 1.138 56 W HN 0.086 nan 8.180 nan 0.000 0.515 57 D N 0.046 120.739 120.400 0.488 0.000 2.117 57 D HA -0.183 4.457 4.640 0.000 0.000 0.197 57 D C 2.278 178.659 176.300 0.135 0.000 0.987 57 D CA 1.979 56.159 54.000 0.300 0.000 0.829 57 D CB -0.984 39.986 40.800 0.284 0.000 0.961 57 D HN 0.239 nan 8.370 nan 0.000 0.460 58 A N 0.188 123.131 122.820 0.206 0.000 1.933 58 A HA -0.175 4.145 4.320 0.000 0.000 0.218 58 A C 2.061 179.725 177.584 0.133 0.000 1.175 58 A CA 1.217 53.361 52.037 0.179 0.000 0.628 58 A CB -0.914 18.245 19.000 0.265 0.000 0.814 58 A HN 0.360 nan 8.150 nan 0.000 0.444 59 W N 1.265 122.515 121.300 -0.083 0.000 2.443 59 W HA -0.076 4.584 4.660 0.000 0.000 0.296 59 W C 1.750 178.052 176.519 -0.361 0.000 1.202 59 W CA 1.178 58.377 57.345 -0.245 0.000 1.312 59 W CB -0.866 28.461 29.460 -0.222 0.000 1.120 59 W HN 0.438 nan 8.180 nan 0.000 0.536 60 N N 0.728 119.134 118.700 -0.489 0.000 2.149 60 N HA -0.225 4.515 4.740 0.000 0.000 0.188 60 N C 1.567 176.881 175.510 -0.328 0.000 1.019 60 N CA 2.128 54.762 53.050 -0.693 0.000 0.857 60 N CB -0.404 37.478 38.487 -1.009 0.000 0.997 60 N HN 0.306 nan 8.380 nan 0.000 0.426 61 E N -0.594 119.502 120.200 -0.174 0.000 2.265 61 E HA -0.102 4.248 4.350 0.000 0.000 0.196 61 E C 1.084 177.618 176.600 -0.110 0.000 0.996 61 E CA 0.617 56.959 56.400 -0.096 0.000 0.832 61 E CB -0.024 29.654 29.700 -0.037 0.000 0.756 61 E HN 0.484 nan 8.360 nan 0.000 0.491 62 L N 0.628 121.766 121.223 -0.141 0.000 2.592 62 L HA 0.101 4.441 4.340 0.000 0.000 0.227 62 L C 0.900 177.700 176.870 -0.117 0.000 1.127 62 L CA -0.180 54.575 54.840 -0.142 0.000 0.884 62 L CB -0.095 41.839 42.059 -0.209 0.000 1.065 62 L HN -0.070 nan 8.230 nan 0.000 0.457 63 K N 1.195 121.504 120.400 -0.151 0.000 2.511 63 K HA 0.088 4.408 4.320 0.000 0.000 0.280 63 K C 1.156 177.700 176.600 -0.093 0.000 1.008 63 K CA 1.088 57.286 56.287 -0.149 0.000 1.050 63 K CB 0.272 32.660 32.500 -0.187 0.000 0.889 63 K HN 0.276 nan 8.250 nan 0.000 0.484 64 G N 2.588 111.344 108.800 -0.074 0.000 2.213 64 G HA2 -0.226 3.734 3.960 0.000 0.000 0.236 64 G HA3 -0.226 3.734 3.960 0.000 0.000 0.236 64 G C 0.130 175.004 174.900 -0.043 0.000 0.991 64 G CA 0.200 45.269 45.100 -0.052 0.000 0.629 64 G HN 0.637 nan 8.290 nan 0.000 0.517 65 T N 1.815 116.339 114.554 -0.049 0.000 2.851 65 T HA 0.493 4.843 4.350 0.000 0.000 0.298 65 T C 0.758 175.433 174.700 -0.042 0.000 0.977 65 T CA 0.796 62.869 62.100 -0.044 0.000 1.126 65 T CB 1.480 70.312 68.868 -0.061 0.000 0.916 65 T HN 0.708 nan 8.240 nan 0.000 0.529 66 S N 2.221 117.899 115.700 -0.037 0.000 2.568 66 S HA 0.051 4.521 4.470 0.000 0.000 0.282 66 S C 1.526 176.090 174.600 -0.060 0.000 1.338 66 S CA -0.349 57.827 58.200 -0.041 0.000 1.045 66 S CB 0.367 63.547 63.200 -0.034 0.000 0.873 66 S HN 0.686 nan 8.310 nan 0.000 0.516 67 K N 2.385 122.743 120.400 -0.070 0.000 2.103 67 K HA -0.178 4.142 4.320 0.000 0.000 0.207 67 K C 1.947 178.466 176.600 -0.135 0.000 1.048 67 K CA 1.815 58.036 56.287 -0.109 0.000 0.930 67 K CB -0.140 32.301 32.500 -0.099 0.000 0.716 67 K HN 0.719 nan 8.250 nan 0.000 0.444 68 E N 1.317 121.461 120.200 -0.094 0.000 2.106 68 E HA -0.175 4.175 4.350 0.000 0.000 0.192 68 E C 1.440 177.991 176.600 -0.081 0.000 0.984 68 E CA 1.431 57.778 56.400 -0.090 0.000 0.806 68 E CB 0.081 29.749 29.700 -0.054 0.000 0.750 68 E HN 0.176 nan 8.360 nan 0.000 0.458 69 D N -0.249 120.119 120.400 -0.054 0.000 2.144 69 D HA -0.097 4.543 4.640 0.000 0.000 0.200 69 D C 1.766 178.062 176.300 -0.007 0.000 0.978 69 D CA 1.260 55.246 54.000 -0.022 0.000 0.833 69 D CB -0.225 40.573 40.800 -0.004 0.000 0.961 69 D HN 0.310 nan 8.370 nan 0.000 0.470 70 A N 1.027 123.824 122.820 -0.038 0.000 1.898 70 A HA -0.146 4.174 4.320 0.000 0.000 0.216 70 A C 2.198 179.735 177.584 -0.079 0.000 1.181 70 A CA 1.398 53.438 52.037 0.006 0.000 0.620 70 A CB -0.547 18.393 19.000 -0.100 0.000 0.819 70 A HN 0.208 nan 8.150 nan 0.000 0.442 71 M N -0.467 118.967 119.600 -0.277 0.000 2.132 71 M HA -0.148 4.332 4.480 0.000 0.000 0.263 71 M C 1.929 178.114 176.300 -0.192 0.000 1.065 71 M CA 1.914 56.900 55.300 -0.524 0.000 1.122 71 M CB -0.180 32.027 32.600 -0.655 0.000 1.365 71 M HN 0.331 nan 8.290 nan 0.000 0.411 72 K N 0.326 120.674 120.400 -0.086 0.000 2.032 72 K HA -0.132 4.188 4.320 0.000 0.000 0.209 72 K C 2.044 178.672 176.600 0.047 0.000 1.048 72 K CA 1.583 57.867 56.287 -0.005 0.000 0.927 72 K CB -0.433 32.065 32.500 -0.002 0.000 0.712 72 K HN 0.468 nan 8.250 nan 0.000 0.441 73 A N 0.759 123.617 122.820 0.064 0.000 1.902 73 A HA -0.216 4.104 4.320 0.000 0.000 0.217 73 A C 2.076 179.755 177.584 0.158 0.000 1.181 73 A CA 1.359 53.454 52.037 0.098 0.000 0.623 73 A CB -0.764 18.270 19.000 0.057 0.000 0.818 73 A HN 0.417 nan 8.150 nan 0.000 0.443 74 Y N 0.320 120.647 120.300 0.044 0.000 2.145 74 Y HA -0.188 4.363 4.550 0.000 0.000 0.286 74 Y C 2.046 178.030 175.900 0.140 0.000 1.145 74 Y CA 1.933 60.121 58.100 0.146 0.000 1.148 74 Y CB -0.264 38.269 38.460 0.122 0.000 0.981 74 Y HN 0.265 nan 8.280 nan 0.000 0.507 75 I N 0.414 121.183 120.570 0.330 0.000 2.226 75 I HA -0.346 3.824 4.170 0.000 0.000 0.245 75 I C 2.561 178.733 176.117 0.091 0.000 1.100 75 I CA 1.711 63.160 61.300 0.247 0.000 1.374 75 I CB -0.583 37.535 38.000 0.196 0.000 1.057 75 I HN 0.383 nan 8.210 nan 0.000 0.413 76 N N 1.260 119.992 118.700 0.053 0.000 2.166 76 N HA -0.245 4.495 4.740 0.000 0.000 0.186 76 N C 1.905 177.370 175.510 -0.076 0.000 1.019 76 N CA 1.366 54.412 53.050 -0.006 0.000 0.856 76 N CB 0.090 38.574 38.487 -0.005 0.000 0.993 76 N HN 0.144 nan 8.380 nan 0.000 0.426 77 K N 0.996 121.322 120.400 -0.123 0.000 2.026 77 K HA -0.019 4.302 4.320 0.000 0.000 0.208 77 K C 1.982 178.468 176.600 -0.190 0.000 1.048 77 K CA 1.037 57.164 56.287 -0.267 0.000 0.929 77 K CB -0.565 31.683 32.500 -0.420 0.000 0.713 77 K HN -0.014 nan 8.250 nan 0.000 0.439 78 V N 1.696 121.520 119.914 -0.149 0.000 2.332 78 V HA -0.218 3.902 4.120 0.000 0.000 0.248 78 V C 2.218 178.292 176.094 -0.033 0.000 1.055 78 V CA 2.004 64.256 62.300 -0.081 0.000 1.038 78 V CB -0.520 31.288 31.823 -0.024 0.000 0.651 78 V HN 0.365 nan 8.190 nan 0.000 0.450 79 E N -0.011 120.174 120.200 -0.025 0.000 2.077 79 E HA -0.251 4.099 4.350 0.000 0.000 0.193 79 E C 2.198 178.768 176.600 -0.050 0.000 0.989 79 E CA 1.412 57.800 56.400 -0.020 0.000 0.800 79 E CB -0.276 29.419 29.700 -0.010 0.000 0.746 79 E HN 0.775 nan 8.360 nan 0.000 0.452 80 E N 0.775 120.923 120.200 -0.087 0.000 2.077 80 E HA -0.167 4.183 4.350 0.000 0.000 0.193 80 E C 2.259 178.779 176.600 -0.133 0.000 0.989 80 E CA 0.754 57.082 56.400 -0.121 0.000 0.800 80 E CB -0.045 29.556 29.700 -0.165 0.000 0.746 80 E HN 0.194 nan 8.360 nan 0.000 0.452 81 L N 0.347 121.510 121.223 -0.099 0.000 2.093 81 L HA -0.143 4.197 4.340 0.000 0.000 0.208 81 L C 2.618 179.494 176.870 0.010 0.000 1.085 81 L CA 1.146 55.962 54.840 -0.040 0.000 0.755 81 L CB -0.288 41.816 42.059 0.076 0.000 0.904 81 L HN 0.046 nan 8.230 nan 0.000 0.435 82 K N 0.374 120.781 120.400 0.013 0.000 2.097 82 K HA -0.176 4.144 4.320 0.000 0.000 0.206 82 K C 2.113 178.709 176.600 -0.007 0.000 1.049 82 K CA 1.342 57.648 56.287 0.031 0.000 0.933 82 K CB -0.029 32.487 32.500 0.026 0.000 0.717 82 K HN 0.237 nan 8.250 nan 0.000 0.442 83 K N 0.628 120.997 120.400 -0.052 0.000 2.155 83 K HA -0.119 4.201 4.320 0.000 0.000 0.203 83 K C 2.068 178.596 176.600 -0.121 0.000 1.052 83 K CA 0.940 57.184 56.287 -0.070 0.000 0.948 83 K CB 0.077 32.533 32.500 -0.074 0.000 0.728 83 K HN 0.055 nan 8.250 nan 0.000 0.448 84 K N -0.078 120.189 120.400 -0.223 0.000 2.044 84 K HA -0.100 4.220 4.320 0.000 0.000 0.204 84 K C 1.236 177.601 176.600 -0.392 0.000 1.049 84 K CA 1.295 57.333 56.287 -0.415 0.000 0.945 84 K CB 0.148 32.206 32.500 -0.737 0.000 0.724 84 K HN 0.073 nan 8.250 nan 0.000 0.440 85 Y N -0.578 119.710 120.300 -0.021 0.000 2.498 85 Y HA 0.309 4.859 4.550 -0.001 0.000 0.259 85 Y C 0.836 176.732 175.900 -0.006 0.000 1.086 85 Y CA 0.262 58.353 58.100 -0.014 0.000 1.287 85 Y CB 0.793 39.244 38.460 -0.014 0.000 1.146 85 Y HN 0.269 nan 8.280 nan 0.000 0.523 86 G N 1.189 110.063 108.800 0.124 0.000 2.758 86 G HA2 -0.140 3.820 3.960 0.000 0.000 0.686 86 G HA3 -0.140 3.820 3.960 0.000 0.000 0.686 86 G C -0.974 173.981 174.900 0.092 0.000 1.389 86 G CA -0.236 44.913 45.100 0.081 0.000 0.845 86 G HN 0.336 nan 8.290 nan 0.000 0.572 87 I N 0.000 120.609 120.570 0.064 0.000 2.984 87 I HA 0.000 4.170 4.170 0.000 0.000 0.288 87 I CA 0.000 61.340 61.300 0.066 0.000 1.566 87 I CB 0.000 38.041 38.000 0.068 0.000 1.214 87 I HN 0.000 nan 8.210 nan 0.000 0.494