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 1rn7_1_A DATA FIRST_RESID 11 DATA SEQUENCE AGGIHATDLN DKSVQRALDF AISEYNKVIN KDEYYSRPLQ VMAAYQQIVG DATA SEQUENCE GVNYYFNVKF GRTTcTKSQP NLDNcPFNDQ PKLKEEEFcS FQINEVPWED DATA SEQUENCE KISILNYKcR KV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.629 177.584 0.076 0.000 1.274 11 A CA 0.000 52.073 52.037 0.061 0.000 0.836 11 A CB 0.000 19.033 19.000 0.055 0.000 0.831 12 G N 0.221 109.055 108.800 0.056 0.000 3.286 12 G HA2 0.442 4.408 3.960 0.009 0.000 0.213 12 G HA3 0.442 4.408 3.960 0.009 0.000 0.213 12 G C 0.614 175.543 174.900 0.050 0.000 1.274 12 G CA 0.912 46.044 45.100 0.053 0.000 1.218 12 G HN 1.392 nan 8.290 nan 0.000 0.504 13 G N -0.240 108.613 108.800 0.089 0.000 2.377 13 G HA2 0.494 4.459 3.960 0.009 0.000 0.299 13 G HA3 0.494 4.459 3.960 0.009 0.000 0.299 13 G C -0.048 174.856 174.900 0.007 0.000 1.150 13 G CA -0.905 44.209 45.100 0.023 0.000 0.847 13 G HN 0.281 nan 8.290 nan 0.000 0.501 14 I N 1.944 122.422 120.570 -0.153 0.000 2.452 14 I HA 0.162 4.337 4.170 0.009 0.000 0.287 14 I C -0.105 175.785 176.117 -0.377 0.000 1.079 14 I CA -0.247 60.945 61.300 -0.180 0.000 1.387 14 I CB 0.347 38.225 38.000 -0.203 0.000 1.404 14 I HN 0.413 nan 8.210 nan 0.000 0.522 15 H N 3.962 122.765 119.070 -0.444 0.000 2.621 15 H HA 0.674 5.235 4.556 0.008 0.000 0.360 15 H C -0.096 175.080 175.328 -0.252 0.000 1.163 15 H CA -0.669 55.145 56.048 -0.389 0.000 1.194 15 H CB 1.566 31.017 29.762 -0.519 0.000 1.649 15 H HN 0.673 nan 8.280 nan 0.000 0.532 16 A N 1.537 124.386 122.820 0.047 0.000 2.316 16 A HA 0.657 4.982 4.320 0.009 0.000 0.284 16 A C -0.257 177.470 177.584 0.237 0.000 1.115 16 A CA -0.135 51.973 52.037 0.118 0.000 0.812 16 A CB 0.244 19.291 19.000 0.079 0.000 1.064 16 A HN 0.745 nan 8.150 nan 0.000 0.489 17 T N 0.320 115.025 114.554 0.253 0.000 2.696 17 T HA 0.646 5.002 4.350 0.009 0.000 0.291 17 T C -1.288 173.526 174.700 0.191 0.000 1.095 17 T CA -0.493 61.761 62.100 0.257 0.000 1.026 17 T CB 1.525 70.585 68.868 0.319 0.000 1.390 17 T HN 0.805 nan 8.240 nan 0.000 0.513 18 D N -0.590 119.906 120.400 0.161 0.000 2.585 18 D HA 0.377 5.023 4.640 0.009 0.000 0.254 18 D C 0.045 176.427 176.300 0.137 0.000 1.067 18 D CA -1.080 53.002 54.000 0.137 0.000 1.090 18 D CB 0.462 41.322 40.800 0.099 0.000 1.408 18 D HN 0.417 nan 8.370 nan 0.000 0.554 19 L N 0.293 121.583 121.223 0.111 0.000 2.715 19 L HA 0.197 4.543 4.340 0.009 0.000 0.238 19 L C 0.976 177.880 176.870 0.057 0.000 1.212 19 L CA -0.068 54.827 54.840 0.091 0.000 1.017 19 L CB -0.672 41.425 42.059 0.064 0.000 1.269 19 L HN 0.232 nan 8.230 nan 0.000 0.452 20 N N -0.491 118.243 118.700 0.057 0.000 2.353 20 N HA -0.030 4.716 4.740 0.009 0.000 0.185 20 N C 0.349 175.877 175.510 0.031 0.000 1.098 20 N CA 0.326 53.399 53.050 0.039 0.000 0.872 20 N CB 0.482 38.992 38.487 0.038 0.000 0.970 20 N HN 0.327 nan 8.380 nan 0.000 0.467 21 D N 1.306 121.729 120.400 0.038 0.000 2.295 21 D HA 0.081 4.727 4.640 0.009 0.000 0.248 21 D C 0.713 177.022 176.300 0.014 0.000 1.154 21 D CA -0.133 53.880 54.000 0.022 0.000 0.857 21 D CB 1.347 42.159 40.800 0.020 0.000 1.117 21 D HN -0.054 nan 8.370 nan 0.000 0.468 22 K N 1.558 121.959 120.400 0.003 0.000 2.113 22 K HA -0.123 4.202 4.320 0.009 0.000 0.208 22 K C 1.981 178.568 176.600 -0.022 0.000 1.047 22 K CA 1.169 57.452 56.287 -0.007 0.000 0.928 22 K CB 0.109 32.605 32.500 -0.006 0.000 0.716 22 K HN 0.282 nan 8.250 nan 0.000 0.446 23 S N 0.569 116.261 115.700 -0.014 0.000 2.368 23 S HA -0.082 4.393 4.470 0.009 0.000 0.224 23 S C 2.108 176.619 174.600 -0.148 0.000 1.029 23 S CA 0.969 59.150 58.200 -0.033 0.000 0.988 23 S CB -0.094 63.144 63.200 0.064 0.000 0.838 23 S HN 0.044 nan 8.310 nan 0.000 0.462 24 V N 2.047 121.931 119.914 -0.050 0.000 2.343 24 V HA -0.221 3.904 4.120 0.009 0.000 0.247 24 V C 2.450 178.534 176.094 -0.017 0.000 1.051 24 V CA 1.627 63.910 62.300 -0.029 0.000 1.036 24 V CB -0.789 31.133 31.823 0.165 0.000 0.654 24 V HN 0.479 nan 8.190 nan 0.000 0.451 25 Q N -0.257 119.528 119.800 -0.025 0.000 2.061 25 Q HA -0.250 4.096 4.340 0.009 0.000 0.204 25 Q C 2.506 178.452 176.000 -0.090 0.000 0.984 25 Q CA 1.929 57.701 55.803 -0.050 0.000 0.846 25 Q CB -0.345 28.375 28.738 -0.030 0.000 0.902 25 Q HN 0.550 nan 8.270 nan 0.000 0.421 26 R N 0.562 121.004 120.500 -0.096 0.000 2.083 26 R HA -0.187 4.158 4.340 0.009 0.000 0.237 26 R C 2.159 178.394 176.300 -0.109 0.000 1.137 26 R CA 1.453 57.497 56.100 -0.094 0.000 0.951 26 R CB -0.323 29.918 30.300 -0.099 0.000 0.851 26 R HN 0.253 nan 8.270 nan 0.000 0.434 27 A N 1.246 123.944 122.820 -0.203 0.000 1.902 27 A HA -0.169 4.157 4.320 0.009 0.000 0.217 27 A C 2.087 179.618 177.584 -0.088 0.000 1.181 27 A CA 1.318 53.261 52.037 -0.156 0.000 0.623 27 A CB -0.623 18.071 19.000 -0.509 0.000 0.818 27 A HN 0.408 nan 8.150 nan 0.000 0.443 28 L N 0.039 121.079 121.223 -0.306 0.000 2.046 28 L HA -0.165 4.181 4.340 0.009 0.000 0.208 28 L C 1.670 178.327 176.870 -0.355 0.000 1.077 28 L CA 2.441 56.860 54.840 -0.703 0.000 0.747 28 L CB -0.653 40.981 42.059 -0.707 0.000 0.896 28 L HN 0.322 nan 8.230 nan 0.000 0.432 29 D N -0.999 119.295 120.400 -0.177 0.000 2.149 29 D HA -0.252 4.393 4.640 0.009 0.000 0.198 29 D C 2.012 178.283 176.300 -0.048 0.000 0.990 29 D CA 1.408 55.359 54.000 -0.083 0.000 0.839 29 D CB -0.256 40.526 40.800 -0.031 0.000 0.948 29 D HN 0.411 nan 8.370 nan 0.000 0.460 30 F N 1.484 121.333 119.950 -0.169 0.000 2.134 30 F HA -0.115 4.415 4.527 0.005 0.000 0.299 30 F C 2.152 177.829 175.800 -0.205 0.000 1.097 30 F CA 1.425 59.338 58.000 -0.146 0.000 1.264 30 F CB -0.325 38.603 39.000 -0.120 0.000 1.001 30 F HN -0.065 nan 8.300 nan 0.000 0.479 31 A N 0.520 123.107 122.820 -0.388 0.000 1.930 31 A HA -0.102 4.224 4.320 0.009 0.000 0.217 31 A C 2.314 179.565 177.584 -0.555 0.000 1.175 31 A CA 1.758 53.355 52.037 -0.733 0.000 0.627 31 A CB -1.132 17.276 19.000 -0.987 0.000 0.815 31 A HN 0.483 nan 8.150 nan 0.000 0.443 32 I N -0.675 119.720 120.570 -0.292 0.000 2.315 32 I HA -0.192 3.984 4.170 0.009 0.000 0.248 32 I C 2.832 178.901 176.117 -0.081 0.000 1.117 32 I CA 1.387 62.650 61.300 -0.062 0.000 1.404 32 I CB -0.221 37.795 38.000 0.027 0.000 1.071 32 I HN 0.441 nan 8.210 nan 0.000 0.419 33 S N 0.631 116.245 115.700 -0.144 0.000 2.348 33 S HA -0.190 4.286 4.470 0.009 0.000 0.221 33 S C 2.022 176.490 174.600 -0.219 0.000 1.033 33 S CA 1.353 59.477 58.200 -0.127 0.000 1.010 33 S CB -0.145 62.977 63.200 -0.130 0.000 0.891 33 S HN 0.324 nan 8.310 nan 0.000 0.442 34 E N 0.190 120.151 120.200 -0.398 0.000 2.077 34 E HA -0.130 4.226 4.350 0.009 0.000 0.193 34 E C 1.769 178.199 176.600 -0.284 0.000 0.989 34 E CA 1.222 57.387 56.400 -0.391 0.000 0.800 34 E CB -0.780 28.578 29.700 -0.570 0.000 0.746 34 E HN 0.786 nan 8.360 nan 0.000 0.452 35 Y N 2.630 122.695 120.300 -0.391 0.000 2.081 35 Y HA -0.242 4.312 4.550 0.007 0.000 0.280 35 Y C 1.925 177.616 175.900 -0.348 0.000 1.163 35 Y CA 1.942 59.812 58.100 -0.384 0.000 1.135 35 Y CB -0.399 37.738 38.460 -0.538 0.000 0.970 35 Y HN 0.022 nan 8.280 nan 0.000 0.498 36 N N 0.194 118.690 118.700 -0.340 0.000 2.244 36 N HA -0.141 4.605 4.740 0.009 0.000 0.183 36 N C 1.584 176.953 175.510 -0.234 0.000 1.016 36 N CA 1.585 54.451 53.050 -0.307 0.000 0.866 36 N CB -0.132 38.316 38.487 -0.066 0.000 0.980 36 N HN 0.521 nan 8.380 nan 0.000 0.430 37 K N -0.060 120.223 120.400 -0.196 0.000 2.202 37 K HA 0.104 4.429 4.320 0.009 0.000 0.201 37 K C 1.820 178.322 176.600 -0.164 0.000 1.051 37 K CA 0.479 56.676 56.287 -0.150 0.000 0.977 37 K CB 0.546 32.977 32.500 -0.115 0.000 0.792 37 K HN -0.063 nan 8.250 nan 0.000 0.469 38 V N 0.706 120.499 119.914 -0.202 0.000 2.743 38 V HA -0.002 4.123 4.120 0.009 0.000 0.237 38 V C 1.957 177.933 176.094 -0.198 0.000 1.113 38 V CA 0.553 62.752 62.300 -0.167 0.000 1.141 38 V CB -0.041 31.702 31.823 -0.134 0.000 0.873 38 V HN 0.130 nan 8.190 nan 0.000 0.486 39 I N 0.352 120.741 120.570 -0.301 0.000 2.162 39 I HA -0.084 4.091 4.170 0.009 0.000 0.238 39 I C 1.288 177.173 176.117 -0.387 0.000 1.076 39 I CA 1.092 62.200 61.300 -0.320 0.000 1.353 39 I CB -0.191 37.575 38.000 -0.390 0.000 1.063 39 I HN 0.314 nan 8.210 nan 0.000 0.408 40 N N 1.935 120.209 118.700 -0.711 0.000 2.430 40 N HA 0.007 4.752 4.740 0.009 0.000 0.265 40 N C 0.053 175.354 175.510 -0.348 0.000 1.100 40 N CA 0.157 52.826 53.050 -0.634 0.000 0.961 40 N CB 1.271 39.094 38.487 -1.106 0.000 1.075 40 N HN 0.035 nan 8.380 nan 0.000 0.478 41 K N 1.635 121.913 120.400 -0.204 0.000 2.387 41 K HA 0.134 4.459 4.320 0.009 0.000 0.198 41 K C -0.434 176.112 176.600 -0.090 0.000 1.022 41 K CA -0.310 55.900 56.287 -0.130 0.000 1.128 41 K CB -0.064 32.385 32.500 -0.085 0.000 0.853 41 K HN 0.606 nan 8.250 nan 0.000 0.523 42 D N 0.381 120.731 120.400 -0.084 0.000 2.361 42 D HA -0.048 4.598 4.640 0.009 0.000 0.239 42 D C 0.877 177.155 176.300 -0.036 0.000 1.200 42 D CA 0.291 54.282 54.000 -0.015 0.000 0.915 42 D CB 0.874 41.702 40.800 0.046 0.000 1.170 42 D HN 0.140 nan 8.370 nan 0.000 0.444 43 E N 0.118 120.296 120.200 -0.037 0.000 2.371 43 E HA -0.066 4.290 4.350 0.009 0.000 0.194 43 E C -0.286 176.135 176.600 -0.298 0.000 1.012 43 E CA 0.169 56.453 56.400 -0.193 0.000 0.860 43 E CB 0.207 29.730 29.700 -0.296 0.000 0.811 43 E HN 0.467 nan 8.360 nan 0.000 0.502 44 Y N -0.609 119.703 120.300 0.019 0.000 2.419 44 Y HA 0.203 4.758 4.550 0.009 0.000 0.328 44 Y C -0.259 175.690 175.900 0.083 0.000 1.162 44 Y CA -1.078 57.055 58.100 0.055 0.000 1.174 44 Y CB 0.583 39.077 38.460 0.057 0.000 1.228 44 Y HN -0.033 nan 8.280 nan 0.000 0.473 45 Y N 1.319 121.703 120.300 0.141 0.000 2.425 45 Y HA 0.292 4.848 4.550 0.009 0.000 0.331 45 Y C -0.193 175.781 175.900 0.124 0.000 1.157 45 Y CA -0.058 58.088 58.100 0.076 0.000 1.372 45 Y CB 0.559 39.041 38.460 0.036 0.000 1.253 45 Y HN 0.513 nan 8.280 nan 0.000 0.536 46 S N 6.506 121.947 115.700 -0.432 0.000 2.473 46 S HA 0.649 5.124 4.470 0.009 0.000 0.307 46 S C -0.911 173.468 174.600 -0.369 0.000 1.094 46 S CA -1.025 57.066 58.200 -0.183 0.000 1.070 46 S CB 1.067 64.325 63.200 0.095 0.000 1.019 46 S HN 0.733 nan 8.310 nan 0.000 0.480 47 R N 1.407 121.905 120.500 -0.004 0.000 2.919 47 R HA 0.686 5.032 4.340 0.009 0.000 0.260 47 R C -3.327 173.151 176.300 0.298 0.000 1.067 47 R CA -2.572 53.592 56.100 0.106 0.000 1.003 47 R CB -0.237 30.092 30.300 0.049 0.000 1.192 47 R HN 0.227 nan 8.270 nan 0.000 0.488 48 P HA 0.114 nan 4.420 nan 0.000 0.271 48 P C -0.169 177.167 177.300 0.061 0.000 1.216 48 P CA -0.192 62.820 63.100 -0.146 0.000 0.776 48 P CB 0.724 32.269 31.700 -0.258 0.000 0.881 49 L N 1.035 122.209 121.223 -0.082 0.000 2.467 49 L HA 0.180 4.525 4.340 0.009 0.000 0.213 49 L C 0.815 177.631 176.870 -0.091 0.000 1.053 49 L CA 0.843 55.601 54.840 -0.137 0.000 0.847 49 L CB 0.133 42.024 42.059 -0.279 0.000 1.075 49 L HN 0.412 nan 8.230 nan 0.000 0.479 50 Q N -0.536 119.207 119.800 -0.094 0.000 2.379 50 Q HA 0.608 4.954 4.340 0.009 0.000 0.278 50 Q C -1.540 174.431 176.000 -0.048 0.000 1.068 50 Q CA -0.421 55.356 55.803 -0.043 0.000 0.816 50 Q CB 3.662 32.395 28.738 -0.008 0.000 1.387 50 Q HN -0.205 nan 8.270 nan 0.000 0.413 51 V N 2.290 122.206 119.914 0.004 0.000 2.808 51 V HA 0.545 4.671 4.120 0.009 0.000 0.308 51 V C -0.927 175.241 176.094 0.122 0.000 1.099 51 V CA -0.564 61.760 62.300 0.040 0.000 0.920 51 V CB 2.067 33.895 31.823 0.010 0.000 1.014 51 V HN 0.746 nan 8.190 nan 0.000 0.425 52 M N 3.714 123.427 119.600 0.188 0.000 2.321 52 M HA 0.850 5.336 4.480 0.009 0.000 0.315 52 M C -0.414 176.048 176.300 0.270 0.000 1.052 52 M CA -0.446 54.971 55.300 0.194 0.000 0.936 52 M CB 2.247 34.951 32.600 0.174 0.000 1.639 52 M HN 0.767 nan 8.290 nan 0.000 0.433 53 A N 2.358 125.322 122.820 0.239 0.000 2.469 53 A HA 1.052 5.377 4.320 0.009 0.000 0.299 53 A C -1.442 176.233 177.584 0.151 0.000 1.098 53 A CA -0.590 51.571 52.037 0.207 0.000 0.737 53 A CB 1.817 21.006 19.000 0.316 0.000 1.312 53 A HN 0.947 nan 8.150 nan 0.000 0.414 54 A N 0.038 122.925 122.820 0.112 0.000 2.604 54 A HA 0.810 5.135 4.320 0.009 0.000 0.295 54 A C -1.254 176.463 177.584 0.221 0.000 1.067 54 A CA -0.371 51.766 52.037 0.167 0.000 0.683 54 A CB 0.904 19.977 19.000 0.121 0.000 1.281 54 A HN 2.107 nan 8.150 nan 0.000 0.407 55 Y N -0.696 119.664 120.300 0.100 0.000 2.581 55 Y HA 0.838 5.393 4.550 0.008 0.000 0.345 55 Y C -0.728 175.204 175.900 0.053 0.000 1.036 55 Y CA -0.866 57.203 58.100 -0.052 0.000 1.042 55 Y CB 1.619 39.980 38.460 -0.166 0.000 1.289 55 Y HN 0.830 nan 8.280 nan 0.000 0.471 56 Q N 2.036 121.849 119.800 0.022 0.000 2.284 56 Q HA 0.356 4.702 4.340 0.009 0.000 0.269 56 Q C -1.964 174.063 176.000 0.046 0.000 1.026 56 Q CA -0.768 55.056 55.803 0.035 0.000 0.831 56 Q CB 2.296 31.128 28.738 0.157 0.000 1.322 56 Q HN 0.922 nan 8.270 nan 0.000 0.419 57 Q N 4.505 124.353 119.800 0.080 0.000 2.331 57 Q HA 0.468 4.813 4.340 0.009 0.000 0.257 57 Q C -0.075 175.958 176.000 0.055 0.000 0.957 57 Q CA -0.253 55.591 55.803 0.068 0.000 0.923 57 Q CB 1.223 30.019 28.738 0.097 0.000 1.212 57 Q HN 0.621 nan 8.270 nan 0.000 0.443 58 I N -2.126 118.470 120.570 0.043 0.000 3.237 58 I HA 0.576 4.751 4.170 0.009 0.000 0.308 58 I C -0.263 175.897 176.117 0.072 0.000 1.093 58 I CA -1.523 59.807 61.300 0.050 0.000 1.001 58 I CB 1.229 39.252 38.000 0.038 0.000 1.245 58 I HN 0.122 nan 8.210 nan 0.000 0.485 59 V N 2.815 122.772 119.914 0.071 0.000 2.479 59 V HA 0.394 4.520 4.120 0.009 0.000 0.281 59 V C 1.117 177.279 176.094 0.113 0.000 1.031 59 V CA 1.502 63.857 62.300 0.092 0.000 1.038 59 V CB -0.323 31.541 31.823 0.068 0.000 0.981 59 V HN 1.193 nan 8.190 nan 0.000 0.478 60 G N 3.580 112.498 108.800 0.196 0.000 2.213 60 G HA2 0.055 4.021 3.960 0.009 0.000 0.226 60 G HA3 0.055 4.021 3.960 0.009 0.000 0.226 60 G C 0.470 175.425 174.900 0.092 0.000 0.992 60 G CA -0.237 44.995 45.100 0.219 0.000 0.632 60 G HN 1.707 nan 8.290 nan 0.000 0.511 61 G N -2.102 106.721 108.800 0.038 0.000 2.335 61 G HA2 0.611 4.577 3.960 0.009 0.000 0.291 61 G HA3 0.611 4.577 3.960 0.009 0.000 0.291 61 G C -1.537 173.307 174.900 -0.093 0.000 1.261 61 G CA 0.452 45.463 45.100 -0.148 0.000 0.871 61 G HN 1.255 nan 8.290 nan 0.000 0.491 62 V N 0.565 120.380 119.914 -0.165 0.000 2.914 62 V HA 0.696 4.821 4.120 0.009 0.000 0.314 62 V C -0.967 174.935 176.094 -0.319 0.000 1.084 62 V CA -1.146 61.016 62.300 -0.230 0.000 0.963 62 V CB 2.147 33.767 31.823 -0.338 0.000 1.025 62 V HN 0.631 nan 8.190 nan 0.000 0.432 63 N N 1.190 119.653 118.700 -0.395 0.000 2.321 63 N HA 0.609 5.354 4.740 0.009 0.000 0.299 63 N C -1.627 173.441 175.510 -0.738 0.000 1.048 63 N CA -0.370 52.401 53.050 -0.466 0.000 0.836 63 N CB 1.770 40.046 38.487 -0.351 0.000 1.269 63 N HN 0.590 nan 8.380 nan 0.000 0.486 64 Y N 1.270 121.260 120.300 -0.517 0.000 2.393 64 Y HA 0.434 4.989 4.550 0.008 0.000 0.341 64 Y C -0.663 174.723 175.900 -0.857 0.000 0.988 64 Y CA -0.734 57.014 58.100 -0.586 0.000 1.078 64 Y CB 1.273 39.475 38.460 -0.430 0.000 1.203 64 Y HN 0.387 nan 8.280 nan 0.000 0.453 65 Y N 2.946 123.081 120.300 -0.275 0.000 2.341 65 Y HA 0.596 5.148 4.550 0.004 0.000 0.338 65 Y C -1.055 174.667 175.900 -0.298 0.000 0.965 65 Y CA -1.219 56.784 58.100 -0.163 0.000 1.108 65 Y CB 1.228 39.655 38.460 -0.055 0.000 1.180 65 Y HN 0.428 nan 8.280 nan 0.000 0.458 66 F N 2.026 122.165 119.950 0.316 0.000 2.540 66 F HA 0.447 4.979 4.527 0.008 0.000 0.317 66 F C -0.262 175.613 175.800 0.125 0.000 1.104 66 F CA -1.060 57.075 58.000 0.224 0.000 0.913 66 F CB 1.632 40.768 39.000 0.226 0.000 1.170 66 F HN 0.420 nan 8.300 nan 0.000 0.450 67 N N 2.442 121.295 118.700 0.256 0.000 2.518 67 N HA 0.489 5.234 4.740 0.009 0.000 0.254 67 N C -1.373 174.106 175.510 -0.051 0.000 0.979 67 N CA -0.168 52.881 53.050 -0.003 0.000 0.930 67 N CB 2.161 40.817 38.487 0.283 0.000 1.152 67 N HN 0.236 nan 8.380 nan 0.000 0.505 68 V N 1.760 121.458 119.914 -0.361 0.000 2.604 68 V HA 0.415 4.540 4.120 0.009 0.000 0.305 68 V C 0.165 176.006 176.094 -0.422 0.000 1.043 68 V CA -0.905 61.165 62.300 -0.384 0.000 0.888 68 V CB 2.524 34.001 31.823 -0.576 0.000 0.995 68 V HN 0.416 nan 8.190 nan 0.000 0.429 69 K N 3.465 123.710 120.400 -0.258 0.000 2.307 69 K HA 0.601 4.927 4.320 0.009 0.000 0.263 69 K C -1.547 174.888 176.600 -0.275 0.000 0.973 69 K CA -0.385 55.862 56.287 -0.068 0.000 0.846 69 K CB 0.831 33.372 32.500 0.069 0.000 1.100 69 K HN 0.482 nan 8.250 nan 0.000 0.438 70 F N 1.270 121.179 119.950 -0.068 0.000 2.432 70 F HA 0.554 5.085 4.527 0.007 0.000 0.329 70 F C 1.024 176.837 175.800 0.022 0.000 1.076 70 F CA -0.361 57.597 58.000 -0.069 0.000 1.018 70 F CB 2.085 40.949 39.000 -0.226 0.000 1.201 70 F HN 0.591 nan 8.300 nan 0.000 0.489 71 G N 1.139 110.140 108.800 0.335 0.000 2.571 71 G HA2 0.532 4.497 3.960 0.009 0.000 0.304 71 G HA3 0.532 4.497 3.960 0.009 0.000 0.304 71 G C -1.761 173.383 174.900 0.406 0.000 1.314 71 G CA -1.056 44.211 45.100 0.279 0.000 0.975 71 G HN 0.624 nan 8.290 nan 0.000 0.485 72 R N 0.337 121.006 120.500 0.283 0.000 2.340 72 R HA 0.461 4.806 4.340 0.009 0.000 0.300 72 R C 1.049 177.472 176.300 0.204 0.000 1.069 72 R CA -0.042 56.183 56.100 0.207 0.000 0.984 72 R CB 0.489 30.855 30.300 0.110 0.000 1.003 72 R HN 0.661 nan 8.270 nan 0.000 0.459 73 T N -0.303 114.331 114.554 0.133 0.000 2.852 73 T HA 0.136 4.491 4.350 0.009 0.000 0.281 73 T C 1.110 175.827 174.700 0.029 0.000 0.993 73 T CA -0.109 62.019 62.100 0.045 0.000 0.933 73 T CB 1.302 70.190 68.868 0.034 0.000 1.187 73 T HN 0.653 nan 8.240 nan 0.000 0.559 74 T N -2.672 111.899 114.554 0.028 0.000 3.105 74 T HA 0.295 4.651 4.350 0.009 0.000 0.253 74 T C 0.484 175.306 174.700 0.203 0.000 1.047 74 T CA -0.597 61.515 62.100 0.020 0.000 0.944 74 T CB -1.031 67.838 68.868 0.003 0.000 1.016 74 T HN 0.598 nan 8.240 nan 0.000 0.544 75 c N 3.358 122.109 118.600 0.252 0.000 2.376 75 c HA 0.745 5.320 4.570 0.009 0.000 0.335 75 c C 1.120 175.366 174.090 0.261 0.000 1.229 75 c CA -0.900 55.558 56.329 0.214 0.000 1.867 75 c CB 1.029 43.591 42.510 0.088 0.000 2.319 75 c HN 0.682 nan 8.230 nan 0.000 0.515 76 T N 0.142 114.732 114.554 0.059 0.000 2.904 76 T HA 0.244 4.599 4.350 0.009 0.000 0.290 76 T C 0.838 175.510 174.700 -0.046 0.000 1.018 76 T CA -0.488 61.540 62.100 -0.121 0.000 1.075 76 T CB 0.771 69.512 68.868 -0.212 0.000 0.986 76 T HN 0.696 nan 8.240 nan 0.000 0.523 77 K N 0.855 121.230 120.400 -0.043 0.000 2.147 77 K HA -0.096 4.230 4.320 0.009 0.000 0.205 77 K C 2.524 179.081 176.600 -0.072 0.000 1.049 77 K CA 1.495 57.776 56.287 -0.009 0.000 0.936 77 K CB -0.245 32.260 32.500 0.008 0.000 0.722 77 K HN 0.788 nan 8.250 nan 0.000 0.446 78 S N 0.626 116.277 115.700 -0.083 0.000 2.555 78 S HA -0.121 4.355 4.470 0.009 0.000 0.230 78 S C 0.897 175.446 174.600 -0.084 0.000 0.978 78 S CA 0.067 58.219 58.200 -0.080 0.000 0.934 78 S CB -0.153 63.001 63.200 -0.076 0.000 0.766 78 S HN 0.261 nan 8.310 nan 0.000 0.533 79 Q N 2.161 121.905 119.800 -0.093 0.000 2.327 79 Q HA 0.364 4.709 4.340 0.009 0.000 0.254 79 Q C -2.647 173.281 176.000 -0.119 0.000 0.952 79 Q CA -2.090 53.658 55.803 -0.091 0.000 0.884 79 Q CB 0.652 29.347 28.738 -0.073 0.000 1.224 79 Q HN 0.190 nan 8.270 nan 0.000 0.422 80 P HA 0.084 nan 4.420 nan 0.000 0.276 80 P C -1.352 175.879 177.300 -0.115 0.000 1.261 80 P CA -0.367 62.672 63.100 -0.101 0.000 0.800 80 P CB 0.431 32.089 31.700 -0.071 0.000 1.066 81 N N -0.455 118.178 118.700 -0.111 0.000 2.620 81 N HA -0.182 4.564 4.740 0.009 0.000 0.293 81 N C -1.038 174.387 175.510 -0.141 0.000 1.178 81 N CA 0.587 53.574 53.050 -0.106 0.000 0.750 81 N CB -1.007 37.437 38.487 -0.071 0.000 0.949 81 N HN 0.260 nan 8.380 nan 0.000 0.555 82 L N 1.693 122.788 121.223 -0.214 0.000 2.935 82 L HA 0.406 4.751 4.340 0.009 0.000 0.214 82 L C 1.357 178.132 176.870 -0.158 0.000 1.574 82 L CA -0.223 54.436 54.840 -0.302 0.000 1.628 82 L CB 0.078 41.674 42.059 -0.771 0.000 2.455 82 L HN 0.666 nan 8.230 nan 0.000 0.578 83 D N -0.978 119.387 120.400 -0.058 0.000 3.041 83 D HA -0.292 4.353 4.640 0.009 0.000 0.214 83 D C 0.367 176.668 176.300 0.001 0.000 1.153 83 D CA 1.609 55.663 54.000 0.090 0.000 0.972 83 D CB -1.711 39.136 40.800 0.079 0.000 1.126 83 D HN 0.770 nan 8.370 nan 0.000 0.400 84 N N -0.730 117.946 118.700 -0.040 0.000 2.160 84 N HA 0.077 4.823 4.740 0.009 0.000 0.226 84 N C -0.633 174.834 175.510 -0.071 0.000 1.256 84 N CA -0.221 52.800 53.050 -0.048 0.000 0.890 84 N CB -0.114 38.351 38.487 -0.037 0.000 1.116 84 N HN 0.279 nan 8.380 nan 0.000 0.517 85 c N 4.341 122.889 118.600 -0.086 0.000 2.566 85 c HA 0.351 4.927 4.570 0.009 0.000 0.393 85 c C -1.676 172.298 174.090 -0.195 0.000 1.309 85 c CA -0.932 55.343 56.329 -0.090 0.000 1.801 85 c CB 0.450 42.945 42.510 -0.025 0.000 2.493 85 c HN 0.362 nan 8.230 nan 0.000 0.575 86 P HA 0.077 nan 4.420 nan 0.000 0.269 86 P C -0.609 176.605 177.300 -0.143 0.000 1.215 86 P CA 0.156 63.189 63.100 -0.113 0.000 0.780 86 P CB 0.453 32.148 31.700 -0.007 0.000 0.898 87 F N 0.580 120.551 119.950 0.035 0.000 2.410 87 F HA 0.132 4.664 4.527 0.008 0.000 0.334 87 F C 1.745 177.545 175.800 -0.001 0.000 1.134 87 F CA -0.091 57.924 58.000 0.026 0.000 1.227 87 F CB 0.034 39.048 39.000 0.023 0.000 1.194 87 F HN 0.258 nan 8.300 nan 0.000 0.571 88 N N 2.738 121.544 118.700 0.176 0.000 2.415 88 N HA -0.040 4.705 4.740 0.009 0.000 0.250 88 N C 0.429 175.981 175.510 0.070 0.000 1.127 88 N CA -0.058 53.023 53.050 0.053 0.000 0.945 88 N CB 0.275 38.736 38.487 -0.043 0.000 1.196 88 N HN 0.637 nan 8.380 nan 0.000 0.499 89 D N 1.872 122.310 120.400 0.063 0.000 2.323 89 D HA -0.106 4.539 4.640 0.009 0.000 0.209 89 D C -0.142 176.168 176.300 0.016 0.000 0.973 89 D CA 0.266 54.291 54.000 0.042 0.000 0.874 89 D CB 0.151 40.978 40.800 0.044 0.000 0.930 89 D HN 0.376 nan 8.370 nan 0.000 0.521 90 Q N 1.845 121.649 119.800 0.007 0.000 2.308 90 Q HA 0.071 4.416 4.340 0.009 0.000 0.313 90 Q C -2.156 173.842 176.000 -0.003 0.000 1.075 90 Q CA -0.711 55.090 55.803 -0.003 0.000 0.995 90 Q CB 0.094 28.823 28.738 -0.015 0.000 1.107 90 Q HN 0.209 nan 8.270 nan 0.000 0.380 91 P HA 0.003 nan 4.420 nan 0.000 0.267 91 P C 0.328 177.627 177.300 -0.001 0.000 1.205 91 P CA 0.247 63.346 63.100 -0.001 0.000 0.765 91 P CB 0.667 32.367 31.700 -0.001 0.000 0.828 92 K N 2.130 122.530 120.400 0.000 0.000 3.218 92 K HA -0.151 4.175 4.320 0.009 0.000 0.337 92 K C 0.520 177.121 176.600 0.001 0.000 0.705 92 K CA 1.337 57.626 56.287 0.002 0.000 1.482 92 K CB -2.106 30.396 32.500 0.002 0.000 1.173 92 K HN 0.321 nan 8.250 nan 0.000 0.488 93 L N 0.555 121.773 121.223 -0.008 0.000 2.640 93 L HA 0.226 4.571 4.340 0.009 0.000 0.230 93 L C 0.573 177.434 176.870 -0.016 0.000 1.123 93 L CA -0.240 54.588 54.840 -0.021 0.000 0.900 93 L CB 0.178 42.208 42.059 -0.048 0.000 1.146 93 L HN 0.042 nan 8.230 nan 0.000 0.484 94 K N 2.196 122.597 120.400 0.002 0.000 2.292 94 K HA 0.105 4.430 4.320 0.009 0.000 0.290 94 K C -0.521 176.098 176.600 0.031 0.000 1.083 94 K CA -0.094 56.203 56.287 0.017 0.000 0.918 94 K CB 0.476 32.982 32.500 0.010 0.000 1.089 94 K HN -0.043 nan 8.250 nan 0.000 0.473 95 E N 3.996 124.228 120.200 0.052 0.000 2.151 95 E HA 0.242 4.597 4.350 0.009 0.000 0.275 95 E C -0.822 175.838 176.600 0.100 0.000 0.936 95 E CA -0.423 56.020 56.400 0.072 0.000 0.777 95 E CB 1.834 31.582 29.700 0.081 0.000 1.108 95 E HN 0.586 nan 8.360 nan 0.000 0.401 96 E N 1.522 121.780 120.200 0.095 0.000 2.312 96 E HA 0.530 4.885 4.350 0.009 0.000 0.267 96 E C -0.785 175.904 176.600 0.148 0.000 0.894 96 E CA -0.734 55.735 56.400 0.115 0.000 0.773 96 E CB 2.754 32.489 29.700 0.058 0.000 1.241 96 E HN 0.367 nan 8.360 nan 0.000 0.432 97 E N 1.841 122.161 120.200 0.201 0.000 2.352 97 E HA 0.317 4.672 4.350 0.009 0.000 0.280 97 E C -1.926 174.836 176.600 0.270 0.000 0.930 97 E CA -0.637 55.901 56.400 0.230 0.000 0.765 97 E CB 1.418 31.271 29.700 0.255 0.000 1.219 97 E HN 0.355 nan 8.360 nan 0.000 0.434 98 F N 4.265 124.263 119.950 0.079 0.000 2.436 98 F HA 0.624 5.156 4.527 0.009 0.000 0.340 98 F C -1.119 174.699 175.800 0.031 0.000 1.113 98 F CA -0.358 57.662 58.000 0.033 0.000 1.022 98 F CB 0.816 39.818 39.000 0.004 0.000 1.128 98 F HN 0.559 nan 8.300 nan 0.000 0.466 99 c N 3.030 121.206 118.600 -0.706 0.000 2.898 99 c HA 0.755 5.330 4.570 0.009 0.000 0.304 99 c C -0.640 172.898 174.090 -0.921 0.000 1.237 99 c CA -0.966 54.972 56.329 -0.652 0.000 1.529 99 c CB 1.443 43.635 42.510 -0.531 0.000 2.021 99 c HN 0.876 nan 8.230 nan 0.000 0.474 100 S N 0.842 116.145 115.700 -0.661 0.000 2.473 100 S HA 0.862 5.338 4.470 0.009 0.000 0.307 100 S C -1.217 173.193 174.600 -0.317 0.000 1.094 100 S CA -0.384 57.601 58.200 -0.359 0.000 1.070 100 S CB 0.601 63.728 63.200 -0.122 0.000 1.019 100 S HN 0.486 nan 8.310 nan 0.000 0.480 101 F N 0.956 121.025 119.950 0.198 0.000 2.508 101 F HA 0.522 5.053 4.527 0.007 0.000 0.325 101 F C 0.487 176.444 175.800 0.261 0.000 1.090 101 F CA -0.624 57.538 58.000 0.271 0.000 0.945 101 F CB 2.263 41.458 39.000 0.324 0.000 1.156 101 F HN 0.553 nan 8.300 nan 0.000 0.463 102 Q N 3.696 123.752 119.800 0.427 0.000 2.363 102 Q HA 0.573 4.919 4.340 0.009 0.000 0.265 102 Q C -1.150 174.965 176.000 0.193 0.000 1.032 102 Q CA -0.282 55.657 55.803 0.226 0.000 0.746 102 Q CB 2.278 31.175 28.738 0.265 0.000 1.237 102 Q HN 0.550 nan 8.270 nan 0.000 0.475 103 I N 1.900 122.533 120.570 0.105 0.000 2.441 103 I HA 0.362 4.538 4.170 0.009 0.000 0.295 103 I C -0.397 175.769 176.117 0.081 0.000 0.994 103 I CA -0.951 60.458 61.300 0.181 0.000 1.144 103 I CB 1.862 40.053 38.000 0.319 0.000 1.314 103 I HN 0.473 nan 8.210 nan 0.000 0.445 104 N N 4.769 123.511 118.700 0.071 0.000 2.372 104 N HA 0.335 5.080 4.740 0.009 0.000 0.291 104 N C -1.247 174.254 175.510 -0.014 0.000 1.024 104 N CA -0.440 52.612 53.050 0.002 0.000 0.873 104 N CB 1.761 40.241 38.487 -0.012 0.000 1.206 104 N HN 0.663 nan 8.380 nan 0.000 0.486 105 E N 2.678 122.859 120.200 -0.033 0.000 2.272 105 E HA 0.404 4.759 4.350 0.009 0.000 0.269 105 E C -1.565 174.901 176.600 -0.222 0.000 0.877 105 E CA -0.828 55.522 56.400 -0.084 0.000 0.755 105 E CB 1.518 31.263 29.700 0.076 0.000 1.192 105 E HN 0.336 nan 8.360 nan 0.000 0.422 106 V N 6.628 126.341 119.914 -0.335 0.000 2.259 106 V HA 0.188 4.313 4.120 0.009 0.000 0.267 106 V C -1.836 173.834 176.094 -0.706 0.000 1.051 106 V CA -1.508 60.405 62.300 -0.644 0.000 0.830 106 V CB 0.659 32.144 31.823 -0.564 0.000 1.080 106 V HN 0.715 nan 8.190 nan 0.000 0.467 107 P HA -0.208 nan 4.420 nan 0.000 0.210 107 P C 1.310 178.463 177.300 -0.244 0.000 1.151 107 P CA 1.913 64.817 63.100 -0.327 0.000 0.949 107 P CB -0.108 31.517 31.700 -0.125 0.000 0.786 108 W N 0.037 121.335 121.300 -0.004 0.000 2.782 108 W HA -0.016 4.650 4.660 0.010 0.000 0.248 108 W C 0.667 177.181 176.519 -0.009 0.000 1.265 108 W CA 0.509 57.850 57.345 -0.006 0.000 1.316 108 W CB -1.377 28.079 29.460 -0.005 0.000 1.140 108 W HN 0.143 nan 8.180 nan 0.000 0.665 109 E N -0.077 120.010 120.200 -0.190 0.000 2.676 109 E HA -0.063 4.293 4.350 0.009 0.000 0.225 109 E C 0.035 176.573 176.600 -0.104 0.000 0.944 109 E CA 0.277 56.618 56.400 -0.098 0.000 1.156 109 E CB 0.014 29.631 29.700 -0.139 0.000 1.117 109 E HN 0.068 nan 8.360 nan 0.000 0.523 110 D N 2.003 122.329 120.400 -0.123 0.000 2.837 110 D HA -0.166 4.479 4.640 0.009 0.000 0.230 110 D C -0.818 175.396 176.300 -0.143 0.000 1.152 110 D CA 1.095 55.028 54.000 -0.112 0.000 0.736 110 D CB -0.702 40.058 40.800 -0.066 0.000 1.084 110 D HN 0.079 nan 8.370 nan 0.000 0.429 111 K N 0.360 120.650 120.400 -0.183 0.000 2.206 111 K HA 0.721 5.046 4.320 0.009 0.000 0.264 111 K C -0.214 176.245 176.600 -0.234 0.000 0.967 111 K CA -0.819 55.355 56.287 -0.188 0.000 0.844 111 K CB 2.193 34.596 32.500 -0.162 0.000 1.099 111 K HN 0.262 nan 8.250 nan 0.000 0.441 112 I N 1.182 121.570 120.570 -0.303 0.000 2.775 112 I HA 0.300 4.475 4.170 0.009 0.000 0.295 112 I C -1.474 174.369 176.117 -0.457 0.000 1.287 112 I CA -0.145 60.911 61.300 -0.407 0.000 1.029 112 I CB 2.020 39.651 38.000 -0.614 0.000 1.282 112 I HN 0.847 nan 8.210 nan 0.000 0.426 113 S N 6.431 122.008 115.700 -0.204 0.000 2.596 113 S HA 0.614 5.090 4.470 0.009 0.000 0.270 113 S C -1.046 173.714 174.600 0.267 0.000 1.155 113 S CA -0.887 57.358 58.200 0.074 0.000 0.827 113 S CB 1.611 64.851 63.200 0.066 0.000 1.130 113 S HN 0.497 nan 8.310 nan 0.000 0.467 114 I N 2.696 123.493 120.570 0.378 0.000 2.297 114 I HA 0.182 4.357 4.170 0.009 0.000 0.291 114 I C 0.392 176.667 176.117 0.262 0.000 1.033 114 I CA -0.655 60.853 61.300 0.347 0.000 1.253 114 I CB 1.048 39.262 38.000 0.355 0.000 1.396 114 I HN 0.567 nan 8.210 nan 0.000 0.476 115 L N 5.496 126.849 121.223 0.217 0.000 2.056 115 L HA -0.010 4.336 4.340 0.009 0.000 0.207 115 L C 0.693 177.666 176.870 0.172 0.000 1.078 115 L CA 1.554 56.491 54.840 0.161 0.000 0.749 115 L CB -0.719 41.416 42.059 0.127 0.000 0.901 115 L HN 0.747 nan 8.230 nan 0.000 0.433 116 N N -2.311 116.527 118.700 0.230 0.000 3.127 116 N HA 0.356 5.102 4.740 0.009 0.000 0.239 116 N C -1.596 174.093 175.510 0.298 0.000 1.407 116 N CA -0.614 52.545 53.050 0.183 0.000 0.891 116 N CB 1.075 39.618 38.487 0.094 0.000 1.447 116 N HN -0.002 nan 8.380 nan 0.000 0.507 117 Y N -1.239 119.116 120.300 0.091 0.000 2.604 117 Y HA 0.636 5.198 4.550 0.020 0.000 0.331 117 Y C -1.882 173.969 175.900 -0.082 0.000 1.158 117 Y CA -0.862 57.216 58.100 -0.037 0.000 1.056 117 Y CB 1.268 39.737 38.460 0.016 0.000 1.330 117 Y HN 0.422 nan 8.280 nan 0.000 0.457 118 K N 3.319 123.698 120.400 -0.035 0.000 2.601 118 K HA 0.654 4.980 4.320 0.009 0.000 0.249 118 K C -1.799 174.800 176.600 -0.001 0.000 0.966 118 K CA -0.465 55.800 56.287 -0.038 0.000 0.827 118 K CB 1.906 34.378 32.500 -0.046 0.000 1.178 118 K HN 0.838 nan 8.250 nan 0.000 0.437 119 c N 1.678 120.342 118.600 0.107 0.000 2.454 119 c HA 0.611 5.187 4.570 0.009 0.000 0.336 119 c C -0.245 173.920 174.090 0.126 0.000 1.189 119 c CA -0.786 55.604 56.329 0.101 0.000 1.877 119 c CB 0.956 43.578 42.510 0.187 0.000 2.348 119 c HN 0.810 nan 8.230 nan 0.000 0.508 120 R N 1.093 121.684 120.500 0.153 0.000 2.515 120 R HA 0.284 4.630 4.340 0.009 0.000 0.278 120 R C -1.132 175.262 176.300 0.156 0.000 1.107 120 R CA -0.696 55.491 56.100 0.145 0.000 0.945 120 R CB 1.669 32.055 30.300 0.143 0.000 1.219 120 R HN 0.726 nan 8.270 nan 0.000 0.434 121 K N 2.836 123.308 120.400 0.121 0.000 2.451 121 K HA 0.162 4.488 4.320 0.009 0.000 0.280 121 K C -0.317 176.338 176.600 0.093 0.000 1.020 121 K CA -0.019 56.334 56.287 0.110 0.000 1.008 121 K CB 0.660 33.210 32.500 0.083 0.000 0.917 121 K HN 0.260 nan 8.250 nan 0.000 0.478 122 V N 0.000 119.969 119.914 0.092 0.000 2.409 122 V HA 0.000 4.125 4.120 0.009 0.000 0.244 122 V CA 0.000 62.334 62.300 0.056 0.000 1.235 122 V CB 0.000 31.857 31.823 0.056 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556