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 2nvm_1_A DATA FIRST_RESID 2 DATA SEQUENCE DKLTHYRHTI QEIIKKYYDL SNSXXXXXXX XXXXXXLPDT VGDRLIIDEQ DATA SEQUENCE RDQYLWLCCG WDGKKRVQHI ILYLQIQNGK IWIEEDSTNL AIVDEXLVAG DATA SEQUENCE IPQTDIILGF HHPSKRG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.262 176.300 -0.064 0.000 2.045 2 D CA 0.000 53.977 54.000 -0.039 0.000 0.868 2 D CB 0.000 40.773 40.800 -0.045 0.000 0.688 3 K N 1.271 121.584 120.400 -0.145 0.000 2.025 3 K HA 0.063 4.383 4.320 0.000 0.000 0.207 3 K C 2.493 178.822 176.600 -0.451 0.000 1.049 3 K CA 0.868 56.959 56.287 -0.328 0.000 0.933 3 K CB -0.067 32.185 32.500 -0.414 0.000 0.714 3 K HN 0.152 nan 8.250 nan 0.000 0.438 4 L N 0.688 121.741 121.223 -0.283 0.000 2.083 4 L HA -0.183 4.157 4.340 0.000 0.000 0.209 4 L C 2.375 179.257 176.870 0.021 0.000 1.083 4 L CA 1.462 56.230 54.840 -0.121 0.000 0.752 4 L CB -0.634 41.409 42.059 -0.028 0.000 0.899 4 L HN 0.300 nan 8.230 nan 0.000 0.433 5 T N -2.209 112.362 114.554 0.028 0.000 2.708 5 T HA -0.267 4.083 4.350 0.000 0.000 0.266 5 T C 1.820 176.607 174.700 0.144 0.000 1.037 5 T CA 1.724 63.872 62.100 0.081 0.000 1.146 5 T CB -0.366 68.537 68.868 0.058 0.000 0.865 5 T HN 0.395 nan 8.240 nan 0.000 0.435 6 H N 0.232 119.340 119.070 0.064 0.000 2.321 6 H HA -0.093 4.463 4.556 0.000 0.000 0.300 6 H C 1.969 177.461 175.328 0.274 0.000 1.087 6 H CA 1.590 57.728 56.048 0.150 0.000 1.319 6 H CB -0.471 29.373 29.762 0.137 0.000 1.379 6 H HN 0.310 nan 8.280 nan 0.000 0.501 7 Y N 0.741 121.056 120.300 0.024 0.000 2.165 7 Y HA -0.155 4.395 4.550 -0.000 0.000 0.286 7 Y C 2.772 178.607 175.900 -0.107 0.000 1.155 7 Y CA 1.365 59.438 58.100 -0.044 0.000 1.164 7 Y CB -0.644 37.838 38.460 0.037 0.000 0.978 7 Y HN 0.211 nan 8.280 nan 0.000 0.513 8 R N -1.109 119.463 120.500 0.120 0.000 2.070 8 R HA -0.213 4.127 4.340 0.000 0.000 0.233 8 R C 2.117 178.371 176.300 -0.076 0.000 1.137 8 R CA 1.759 57.866 56.100 0.011 0.000 0.945 8 R CB -0.744 29.634 30.300 0.130 0.000 0.845 8 R HN 0.411 nan 8.270 nan 0.000 0.430 9 H N 0.344 119.366 119.070 -0.079 0.000 2.352 9 H HA -0.083 4.473 4.556 0.000 0.000 0.299 9 H C 1.743 176.975 175.328 -0.159 0.000 1.097 9 H CA 2.335 58.325 56.048 -0.097 0.000 1.311 9 H CB -0.113 29.612 29.762 -0.062 0.000 1.377 9 H HN 0.063 nan 8.280 nan 0.000 0.504 10 T N 1.264 115.683 114.554 -0.225 0.000 2.708 10 T HA -0.126 4.224 4.350 0.000 0.000 0.266 10 T C 2.014 176.562 174.700 -0.252 0.000 1.037 10 T CA 1.377 63.322 62.100 -0.258 0.000 1.146 10 T CB -0.152 68.553 68.868 -0.272 0.000 0.865 10 T HN 0.202 nan 8.240 nan 0.000 0.435 11 I N 1.852 122.249 120.570 -0.289 0.000 2.163 11 I HA -0.178 3.992 4.170 0.000 0.000 0.243 11 I C 2.569 178.484 176.117 -0.336 0.000 1.085 11 I CA 1.451 62.544 61.300 -0.345 0.000 1.347 11 I CB -1.452 36.172 38.000 -0.627 0.000 1.044 11 I HN 0.391 nan 8.210 nan 0.000 0.408 12 Q N 0.033 119.598 119.800 -0.391 0.000 2.084 12 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 12 Q C 2.145 178.025 176.000 -0.200 0.000 0.978 12 Q CA 1.152 56.808 55.803 -0.245 0.000 0.844 12 Q CB -0.093 28.540 28.738 -0.175 0.000 0.898 12 Q HN 0.489 nan 8.270 nan 0.000 0.426 13 E N 0.642 120.671 120.200 -0.286 0.000 2.077 13 E HA -0.141 4.209 4.350 0.000 0.000 0.193 13 E C 2.035 178.567 176.600 -0.113 0.000 0.989 13 E CA 0.853 57.116 56.400 -0.228 0.000 0.800 13 E CB -0.099 29.417 29.700 -0.306 0.000 0.746 13 E HN 0.414 nan 8.360 nan 0.000 0.452 14 I N 0.848 121.371 120.570 -0.078 0.000 2.163 14 I HA -0.234 3.936 4.170 0.000 0.000 0.240 14 I C 2.656 178.858 176.117 0.143 0.000 1.081 14 I CA 0.748 62.082 61.300 0.056 0.000 1.353 14 I CB -0.172 37.864 38.000 0.061 0.000 1.054 14 I HN 0.048 nan 8.210 nan 0.000 0.407 15 I N 0.933 121.548 120.570 0.075 0.000 2.226 15 I HA -0.330 3.840 4.170 0.000 0.000 0.245 15 I C 2.463 178.610 176.117 0.049 0.000 1.100 15 I CA 1.684 63.061 61.300 0.129 0.000 1.374 15 I CB -0.081 37.993 38.000 0.125 0.000 1.057 15 I HN 0.160 nan 8.210 nan 0.000 0.413 16 K N 0.487 120.871 120.400 -0.027 0.000 2.097 16 K HA -0.261 4.059 4.320 0.000 0.000 0.206 16 K C 2.157 178.727 176.600 -0.050 0.000 1.049 16 K CA 1.558 57.812 56.287 -0.055 0.000 0.933 16 K CB -0.190 32.267 32.500 -0.072 0.000 0.717 16 K HN 0.292 nan 8.250 nan 0.000 0.442 17 K N 0.386 120.741 120.400 -0.075 0.000 2.002 17 K HA -0.193 4.127 4.320 0.000 0.000 0.209 17 K C 1.928 178.361 176.600 -0.279 0.000 1.048 17 K CA 1.644 57.816 56.287 -0.191 0.000 0.930 17 K CB -0.168 32.173 32.500 -0.264 0.000 0.714 17 K HN 0.096 nan 8.250 nan 0.000 0.438 18 Y N -0.565 119.708 120.300 -0.045 0.000 2.242 18 Y HA -0.216 4.334 4.550 0.000 0.000 0.291 18 Y C 2.326 178.011 175.900 -0.358 0.000 1.137 18 Y CA 1.648 59.734 58.100 -0.023 0.000 1.181 18 Y CB -0.629 37.952 38.460 0.202 0.000 0.989 18 Y HN 0.232 nan 8.280 nan 0.000 0.527 19 Y N 1.320 121.182 120.300 -0.730 0.000 2.128 19 Y HA -0.287 4.263 4.550 0.000 0.000 0.284 19 Y C 1.928 177.479 175.900 -0.581 0.000 1.154 19 Y CA 2.010 59.364 58.100 -1.243 0.000 1.149 19 Y CB -0.451 37.422 38.460 -0.978 0.000 0.976 19 Y HN 0.069 nan 8.280 nan 0.000 0.505 20 D N 0.276 120.492 120.400 -0.307 0.000 2.178 20 D HA -0.187 4.453 4.640 0.000 0.000 0.202 20 D C 2.271 178.434 176.300 -0.228 0.000 0.974 20 D CA 1.264 55.111 54.000 -0.255 0.000 0.841 20 D CB -0.483 40.247 40.800 -0.116 0.000 0.953 20 D HN 0.460 nan 8.370 nan 0.000 0.478 21 L N 0.291 121.397 121.223 -0.195 0.000 2.141 21 L HA -0.152 4.188 4.340 0.000 0.000 0.209 21 L C 2.324 179.161 176.870 -0.055 0.000 1.094 21 L CA 0.923 55.693 54.840 -0.117 0.000 0.763 21 L CB -0.108 41.876 42.059 -0.125 0.000 0.908 21 L HN -0.030 nan 8.230 nan 0.000 0.437 22 S N 0.975 116.647 115.700 -0.048 0.000 2.368 22 S HA -0.153 4.317 4.470 0.000 0.000 0.224 22 S C 1.300 175.875 174.600 -0.042 0.000 1.029 22 S CA 1.665 59.898 58.200 0.054 0.000 0.988 22 S CB -0.291 63.078 63.200 0.282 0.000 0.838 22 S HN 0.778 nan 8.310 nan 0.000 0.462 23 N N 0.141 118.732 118.700 -0.182 0.000 2.282 23 N HA 0.343 5.083 4.740 0.000 0.000 0.240 23 N C -0.191 175.233 175.510 -0.144 0.000 1.182 23 N CA 0.252 53.198 53.050 -0.173 0.000 0.874 23 N CB 0.254 38.584 38.487 -0.261 0.000 1.126 23 N HN 0.161 nan 8.380 nan 0.000 0.516 39 P HA 0.136 nan 4.420 nan 0.000 0.237 39 P C -0.071 177.290 177.300 0.102 0.000 1.178 39 P CA 0.678 63.820 63.100 0.070 0.000 0.766 39 P CB 0.221 31.957 31.700 0.061 0.000 0.876 40 D N -1.278 119.193 120.400 0.117 0.000 2.379 40 D HA 0.003 4.643 4.640 0.000 0.000 0.208 40 D C 0.639 177.069 176.300 0.216 0.000 1.065 40 D CA 0.530 54.650 54.000 0.201 0.000 0.848 40 D CB 0.075 40.976 40.800 0.168 0.000 0.949 40 D HN 0.257 nan 8.370 nan 0.000 0.509 41 T N -0.779 113.856 114.554 0.135 0.000 2.898 41 T HA 0.238 4.588 4.350 0.000 0.000 0.301 41 T C 0.722 175.481 174.700 0.099 0.000 1.049 41 T CA -0.718 61.450 62.100 0.113 0.000 1.095 41 T CB 1.715 70.629 68.868 0.076 0.000 0.976 41 T HN -0.261 nan 8.240 nan 0.000 0.539 42 V N 2.855 122.816 119.914 0.078 0.000 2.475 42 V HA 0.438 4.558 4.120 0.000 0.000 0.292 42 V C 1.155 177.289 176.094 0.066 0.000 1.003 42 V CA 0.506 62.838 62.300 0.052 0.000 1.120 42 V CB -0.466 31.372 31.823 0.025 0.000 0.937 42 V HN 1.177 nan 8.190 nan 0.000 0.476 43 G N 3.603 112.451 108.800 0.081 0.000 2.519 43 G HA2 0.545 4.505 3.960 0.000 0.000 0.307 43 G HA3 0.545 4.505 3.960 0.000 0.000 0.307 43 G C -1.164 173.829 174.900 0.155 0.000 1.266 43 G CA -0.693 44.468 45.100 0.102 0.000 0.970 43 G HN 0.566 nan 8.290 nan 0.000 0.481 44 D N 0.762 121.286 120.400 0.207 0.000 2.302 44 D HA 0.418 5.058 4.640 0.000 0.000 0.248 44 D C 0.083 176.642 176.300 0.432 0.000 1.094 44 D CA 0.105 54.338 54.000 0.389 0.000 0.897 44 D CB 1.558 42.596 40.800 0.395 0.000 1.200 44 D HN 0.093 nan 8.370 nan 0.000 0.429 45 R N 1.433 122.218 120.500 0.474 0.000 2.628 45 R HA 0.466 4.806 4.340 0.000 0.000 0.288 45 R C -0.953 175.466 176.300 0.198 0.000 0.980 45 R CA -1.037 55.234 56.100 0.285 0.000 0.891 45 R CB 1.833 32.227 30.300 0.157 0.000 1.188 45 R HN 0.280 nan 8.270 nan 0.000 0.450 46 L N 3.675 124.815 121.223 -0.138 0.000 2.307 46 L HA 0.587 4.927 4.340 0.000 0.000 0.284 46 L C -0.687 176.110 176.870 -0.121 0.000 1.023 46 L CA -0.315 54.351 54.840 -0.290 0.000 0.810 46 L CB 1.113 42.672 42.059 -0.834 0.000 1.231 46 L HN 0.559 nan 8.230 nan 0.000 0.423 47 I N 6.786 127.331 120.570 -0.042 0.000 2.495 47 I HA 0.369 4.539 4.170 0.000 0.000 0.277 47 I C -0.772 175.331 176.117 -0.025 0.000 1.045 47 I CA -0.279 60.999 61.300 -0.036 0.000 1.135 47 I CB 1.113 39.091 38.000 -0.036 0.000 1.241 47 I HN 0.430 nan 8.210 nan 0.000 0.469 48 I N 4.830 125.381 120.570 -0.031 0.000 2.330 48 I HA 0.278 4.448 4.170 0.000 0.000 0.289 48 I C -0.539 175.515 176.117 -0.104 0.000 1.001 48 I CA -0.146 61.143 61.300 -0.018 0.000 1.193 48 I CB 1.570 39.627 38.000 0.095 0.000 1.345 48 I HN 0.474 nan 8.210 nan 0.000 0.461 49 D N 6.463 126.702 120.400 -0.269 0.000 2.446 49 D HA 0.174 4.814 4.640 0.000 0.000 0.251 49 D C 0.764 176.897 176.300 -0.279 0.000 1.137 49 D CA -0.254 53.615 54.000 -0.218 0.000 0.890 49 D CB 1.068 41.757 40.800 -0.185 0.000 1.071 49 D HN 0.502 nan 8.370 nan 0.000 0.528 50 E N 1.573 121.716 120.200 -0.095 0.000 2.150 50 E HA -0.160 4.190 4.350 0.000 0.000 0.193 50 E C 1.423 178.026 176.600 0.004 0.000 0.985 50 E CA 0.771 57.182 56.400 0.018 0.000 0.814 50 E CB 0.426 30.183 29.700 0.096 0.000 0.752 50 E HN 0.595 nan 8.360 nan 0.000 0.466 51 Q N 0.404 120.192 119.800 -0.021 0.000 2.050 51 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 51 Q C 1.904 177.891 176.000 -0.021 0.000 0.980 51 Q CA 1.218 57.014 55.803 -0.012 0.000 0.840 51 Q CB -0.075 28.653 28.738 -0.018 0.000 0.898 51 Q HN 0.120 nan 8.270 nan 0.000 0.424 52 R N 0.191 120.657 120.500 -0.057 0.000 2.334 52 R HA 0.013 4.353 4.340 0.000 0.000 0.216 52 R C -0.464 175.795 176.300 -0.069 0.000 0.905 52 R CA 0.030 56.096 56.100 -0.056 0.000 1.064 52 R CB 0.569 30.833 30.300 -0.060 0.000 1.046 52 R HN 0.147 nan 8.270 nan 0.000 0.508 53 D N 1.899 122.231 120.400 -0.113 0.000 2.705 53 D HA -0.149 4.491 4.640 0.000 0.000 0.240 53 D C -0.885 175.268 176.300 -0.244 0.000 1.137 53 D CA 1.154 55.099 54.000 -0.091 0.000 0.677 53 D CB -0.416 40.483 40.800 0.166 0.000 1.049 53 D HN 0.215 nan 8.370 nan 0.000 0.427 54 Q N 0.267 119.724 119.800 -0.571 0.000 2.330 54 Q HA 0.462 4.803 4.340 0.000 0.000 0.269 54 Q C -0.584 175.063 176.000 -0.590 0.000 1.022 54 Q CA -0.397 55.233 55.803 -0.288 0.000 0.796 54 Q CB 1.504 30.199 28.738 -0.072 0.000 1.271 54 Q HN 0.223 nan 8.270 nan 0.000 0.450 55 Y N 2.021 122.453 120.300 0.221 0.000 2.327 55 Y HA 0.583 5.133 4.550 -0.000 0.000 0.325 55 Y C -0.411 175.649 175.900 0.266 0.000 0.999 55 Y CA -0.603 57.599 58.100 0.170 0.000 1.195 55 Y CB 1.767 40.298 38.460 0.118 0.000 1.132 55 Y HN 0.494 nan 8.280 nan 0.000 0.455 56 L N 3.542 124.930 121.223 0.274 0.000 2.445 56 L HA 0.683 5.023 4.340 0.000 0.000 0.262 56 L C -2.080 174.933 176.870 0.238 0.000 0.974 56 L CA -0.678 54.300 54.840 0.229 0.000 0.822 56 L CB 2.103 44.154 42.059 -0.014 0.000 1.339 56 L HN 0.739 nan 8.230 nan 0.000 0.409 57 W N 7.222 128.551 121.300 0.048 0.000 2.619 57 W HA 0.640 5.300 4.660 0.000 0.000 0.327 57 W C -2.075 174.462 176.519 0.029 0.000 1.027 57 W CA -1.326 56.055 57.345 0.060 0.000 1.233 57 W CB 1.383 30.927 29.460 0.140 0.000 1.370 57 W HN 0.388 nan 8.180 nan 0.000 0.453 58 L N 4.818 126.173 121.223 0.219 0.000 2.303 58 L HA 0.914 5.254 4.340 0.000 0.000 0.256 58 L C -0.477 176.463 176.870 0.117 0.000 1.034 58 L CA -1.533 53.297 54.840 -0.016 0.000 0.832 58 L CB 1.022 43.057 42.059 -0.041 0.000 1.403 58 L HN 0.547 nan 8.230 nan 0.000 0.419 59 C N -0.769 118.554 119.300 0.038 0.000 2.561 59 C HA 0.940 5.400 4.460 0.000 0.000 0.319 59 C C -0.131 174.884 174.990 0.042 0.000 1.198 59 C CA -1.030 58.048 59.018 0.099 0.000 1.665 59 C CB 0.507 28.308 27.740 0.102 0.000 2.258 59 C HN 1.245 nan 8.230 nan 0.000 0.493 60 C N 2.958 122.280 119.300 0.037 0.000 2.891 60 C HA 0.993 5.453 4.460 0.000 0.000 0.342 60 C C 0.276 175.252 174.990 -0.024 0.000 1.126 60 C CA 1.367 60.371 59.018 -0.023 0.000 1.322 60 C CB 0.907 28.641 27.740 -0.009 0.000 1.763 60 C HN 2.191 nan 8.230 nan 0.000 0.491 61 G N 3.086 111.810 108.800 -0.126 0.000 2.368 61 G HA2 0.352 4.312 3.960 0.000 0.000 0.269 61 G HA3 0.352 4.312 3.960 0.000 0.000 0.269 61 G C -2.324 172.370 174.900 -0.343 0.000 1.291 61 G CA -0.445 44.609 45.100 -0.076 0.000 0.903 61 G HN 0.770 nan 8.290 nan 0.000 0.483 62 W N 0.407 121.717 121.300 0.016 0.000 2.739 62 W HA 0.610 5.270 4.660 0.000 0.000 0.331 62 W C -1.128 175.395 176.519 0.007 0.000 1.049 62 W CA -0.376 56.975 57.345 0.010 0.000 1.234 62 W CB 2.264 31.729 29.460 0.008 0.000 1.404 62 W HN 0.465 nan 8.180 nan 0.000 0.477 63 D N 2.104 122.623 120.400 0.198 0.000 2.479 63 D HA 0.426 5.066 4.640 0.000 0.000 0.247 63 D C 0.911 177.301 176.300 0.150 0.000 1.119 63 D CA 0.933 55.006 54.000 0.122 0.000 0.922 63 D CB 0.136 40.964 40.800 0.046 0.000 1.014 63 D HN 0.592 nan 8.370 nan 0.000 0.510 64 G N 4.616 113.508 108.800 0.153 0.000 2.565 64 G HA2 -0.376 3.584 3.960 0.000 0.000 0.295 64 G HA3 -0.376 3.584 3.960 0.000 0.000 0.295 64 G C 0.913 175.918 174.900 0.175 0.000 1.165 64 G CA 0.626 45.796 45.100 0.116 0.000 0.977 64 G HN 0.596 nan 8.290 nan 0.000 0.546 65 K N 0.646 121.138 120.400 0.154 0.000 2.444 65 K HA 0.373 4.693 4.320 0.000 0.000 0.193 65 K C 1.025 177.848 176.600 0.372 0.000 1.024 65 K CA 0.972 57.379 56.287 0.199 0.000 1.077 65 K CB 0.283 32.842 32.500 0.099 0.000 0.833 65 K HN 0.435 nan 8.250 nan 0.000 0.517 66 K N 1.890 122.465 120.400 0.292 0.000 2.248 66 K HA 0.165 4.485 4.320 0.000 0.000 0.281 66 K C -0.954 175.655 176.600 0.016 0.000 1.054 66 K CA -0.780 55.601 56.287 0.158 0.000 0.903 66 K CB 0.781 33.314 32.500 0.056 0.000 1.077 66 K HN 0.315 nan 8.250 nan 0.000 0.474 67 R N 3.044 123.357 120.500 -0.311 0.000 2.401 67 R HA 0.225 4.565 4.340 0.000 0.000 0.299 67 R C -1.009 174.993 176.300 -0.496 0.000 1.064 67 R CA -0.064 55.459 56.100 -0.961 0.000 1.000 67 R CB 0.123 29.859 30.300 -0.939 0.000 0.973 67 R HN 0.460 nan 8.270 nan 0.000 0.438 68 V N 5.880 125.506 119.914 -0.480 0.000 2.417 68 V HA 0.418 4.538 4.120 0.000 0.000 0.291 68 V C -0.278 175.683 176.094 -0.221 0.000 1.024 68 V CA -0.469 61.680 62.300 -0.253 0.000 0.861 68 V CB 1.385 33.112 31.823 -0.160 0.000 0.985 68 V HN 0.785 nan 8.190 nan 0.000 0.436 69 Q N 3.741 123.466 119.800 -0.124 0.000 3.025 69 Q HA 0.339 4.679 4.340 0.000 0.000 0.216 69 Q C -1.679 174.318 176.000 -0.004 0.000 0.828 69 Q CA -0.477 55.277 55.803 -0.081 0.000 0.806 69 Q CB 1.008 29.674 28.738 -0.119 0.000 1.423 69 Q HN 0.994 nan 8.270 nan 0.000 0.455 70 H N 3.389 122.392 119.070 -0.112 0.000 2.689 70 H HA 0.464 5.020 4.556 0.000 0.000 0.346 70 H C -1.146 174.099 175.328 -0.138 0.000 1.037 70 H CA -0.370 55.607 56.048 -0.118 0.000 1.234 70 H CB 1.002 30.691 29.762 -0.123 0.000 1.572 70 H HN 0.539 nan 8.280 nan 0.000 0.524 71 I N 7.342 127.583 120.570 -0.547 0.000 2.452 71 I HA 0.028 4.198 4.170 0.000 0.000 0.287 71 I C 0.783 176.451 176.117 -0.748 0.000 1.079 71 I CA 0.265 61.279 61.300 -0.476 0.000 1.387 71 I CB 0.747 38.580 38.000 -0.278 0.000 1.404 71 I HN 0.718 nan 8.210 nan 0.000 0.522 72 I N 5.864 126.053 120.570 -0.634 0.000 2.729 72 I HA 0.081 4.251 4.170 0.000 0.000 0.256 72 I C 0.032 175.880 176.117 -0.448 0.000 1.115 72 I CA 0.714 61.587 61.300 -0.712 0.000 1.446 72 I CB 0.330 37.551 38.000 -1.298 0.000 1.176 72 I HN 0.355 nan 8.210 nan 0.000 0.446 73 L N 0.062 121.146 121.223 -0.233 0.000 2.470 73 L HA 0.454 4.795 4.340 0.000 0.000 0.268 73 L C -1.773 175.229 176.870 0.221 0.000 0.964 73 L CA -0.605 54.261 54.840 0.042 0.000 0.839 73 L CB 1.775 43.979 42.059 0.242 0.000 1.276 73 L HN -0.000 nan 8.230 nan 0.000 0.403 74 Y N 5.652 125.984 120.300 0.054 0.000 2.361 74 Y HA 0.746 5.296 4.550 0.000 0.000 0.328 74 Y C -2.048 173.939 175.900 0.144 0.000 1.044 74 Y CA -1.377 56.780 58.100 0.095 0.000 1.085 74 Y CB 1.289 39.776 38.460 0.046 0.000 1.194 74 Y HN 0.494 nan 8.280 nan 0.000 0.438 75 L N 6.245 127.536 121.223 0.113 0.000 2.388 75 L HA 0.667 5.007 4.340 0.000 0.000 0.264 75 L C -1.143 175.780 176.870 0.088 0.000 0.998 75 L CA -1.047 53.812 54.840 0.033 0.000 0.817 75 L CB 2.699 44.844 42.059 0.142 0.000 1.338 75 L HN 0.736 nan 8.230 nan 0.000 0.414 76 Q N 1.492 121.334 119.800 0.071 0.000 2.462 76 Q HA 0.711 5.051 4.340 0.000 0.000 0.285 76 Q C -1.651 174.490 176.000 0.235 0.000 1.035 76 Q CA -0.881 55.013 55.803 0.153 0.000 0.799 76 Q CB 2.878 31.597 28.738 -0.032 0.000 1.452 76 Q HN 0.552 nan 8.270 nan 0.000 0.404 77 I N 2.227 122.947 120.570 0.250 0.000 2.362 77 I HA 0.333 4.503 4.170 0.000 0.000 0.289 77 I C -0.811 175.406 176.117 0.166 0.000 0.994 77 I CA -0.575 60.882 61.300 0.261 0.000 1.158 77 I CB 1.604 39.774 38.000 0.284 0.000 1.315 77 I HN 0.686 nan 8.210 nan 0.000 0.451 78 Q N 4.286 124.201 119.800 0.192 0.000 2.284 78 Q HA 0.446 4.786 4.340 0.000 0.000 0.269 78 Q C -0.684 175.427 176.000 0.185 0.000 1.026 78 Q CA -0.989 54.861 55.803 0.078 0.000 0.831 78 Q CB 1.585 30.231 28.738 -0.154 0.000 1.322 78 Q HN 0.560 nan 8.270 nan 0.000 0.419 79 N N 1.173 119.945 118.700 0.120 0.000 2.727 79 N HA -0.208 4.532 4.740 0.000 0.000 0.249 79 N C 0.647 176.250 175.510 0.155 0.000 1.048 79 N CA 1.786 54.912 53.050 0.128 0.000 0.714 79 N CB -1.226 37.341 38.487 0.134 0.000 0.959 79 N HN 1.245 nan 8.380 nan 0.000 0.544 80 G N -1.553 107.339 108.800 0.154 0.000 2.168 80 G HA2 -0.383 3.578 3.960 0.000 0.000 0.257 80 G HA3 -0.383 3.578 3.960 0.000 0.000 0.257 80 G C -0.029 175.037 174.900 0.276 0.000 0.997 80 G CA 1.051 46.252 45.100 0.168 0.000 0.708 80 G HN 0.557 nan 8.290 nan 0.000 0.520 81 K N -0.703 119.875 120.400 0.297 0.000 2.328 81 K HA 0.667 4.987 4.320 0.000 0.000 0.246 81 K C -0.098 176.671 176.600 0.281 0.000 0.955 81 K CA -1.089 55.348 56.287 0.250 0.000 0.817 81 K CB 2.002 34.591 32.500 0.148 0.000 1.208 81 K HN 0.117 nan 8.250 nan 0.000 0.432 82 I N 1.857 122.479 120.570 0.088 0.000 2.312 82 I HA 0.180 4.350 4.170 0.000 0.000 0.291 82 I C -0.877 175.244 176.117 0.006 0.000 1.031 82 I CA -0.493 60.855 61.300 0.080 0.000 1.293 82 I CB 0.437 38.388 38.000 -0.081 0.000 1.403 82 I HN 0.331 nan 8.210 nan 0.000 0.484 83 W N 7.385 128.657 121.300 -0.047 0.000 2.314 83 W HA 0.474 5.134 4.660 -0.000 0.000 0.310 83 W C -0.190 176.276 176.519 -0.088 0.000 1.075 83 W CA -0.425 56.874 57.345 -0.077 0.000 1.253 83 W CB 0.706 30.109 29.460 -0.095 0.000 1.238 83 W HN 0.248 nan 8.180 nan 0.000 0.440 84 I N 4.939 125.562 120.570 0.088 0.000 2.291 84 I HA 0.060 4.230 4.170 0.000 0.000 0.292 84 I C 1.024 177.284 176.117 0.239 0.000 1.064 84 I CA -0.208 61.178 61.300 0.144 0.000 1.269 84 I CB 0.888 39.012 38.000 0.207 0.000 1.418 84 I HN 0.466 nan 8.210 nan 0.000 0.485 85 E N 3.805 124.075 120.200 0.116 0.000 2.140 85 E HA 0.004 4.354 4.350 0.000 0.000 0.191 85 E C 0.249 177.002 176.600 0.255 0.000 0.973 85 E CA 0.704 57.184 56.400 0.133 0.000 0.829 85 E CB 0.351 29.938 29.700 -0.189 0.000 0.781 85 E HN 0.539 nan 8.360 nan 0.000 0.466 86 E N 0.854 121.159 120.200 0.175 0.000 2.304 86 E HA 0.272 4.622 4.350 0.000 0.000 0.277 86 E C -2.038 174.503 176.600 -0.098 0.000 0.898 86 E CA -0.500 55.914 56.400 0.025 0.000 0.764 86 E CB 1.577 31.300 29.700 0.039 0.000 1.216 86 E HN -0.187 nan 8.360 nan 0.000 0.419 87 D N 1.789 121.982 120.400 -0.344 0.000 2.593 87 D HA 0.289 4.929 4.640 0.000 0.000 0.251 87 D C -0.221 175.884 176.300 -0.325 0.000 1.140 87 D CA -0.399 53.398 54.000 -0.339 0.000 0.855 87 D CB 1.507 42.029 40.800 -0.463 0.000 1.267 87 D HN 0.281 nan 8.370 nan 0.000 0.532 88 S N 0.942 116.496 115.700 -0.243 0.000 2.540 88 S HA 0.006 4.476 4.470 0.000 0.000 0.218 88 S C 1.328 175.824 174.600 -0.173 0.000 0.977 88 S CA 0.363 58.440 58.200 -0.205 0.000 0.918 88 S CB -0.142 62.922 63.200 -0.226 0.000 0.806 88 S HN 0.490 nan 8.310 nan 0.000 0.496 89 T N -0.451 113.967 114.554 -0.228 0.000 3.092 89 T HA 0.241 4.591 4.350 0.000 0.000 0.258 89 T C 0.258 174.866 174.700 -0.153 0.000 1.031 89 T CA -0.338 61.618 62.100 -0.240 0.000 0.925 89 T CB -0.594 67.959 68.868 -0.525 0.000 1.036 89 T HN 0.273 nan 8.240 nan 0.000 0.544 90 N N 1.898 120.514 118.700 -0.140 0.000 2.740 90 N HA -0.173 4.567 4.740 0.000 0.000 0.248 90 N C 0.527 175.998 175.510 -0.065 0.000 1.062 90 N CA 0.973 53.968 53.050 -0.092 0.000 0.704 90 N CB -1.969 36.486 38.487 -0.053 0.000 0.968 90 N HN 0.722 nan 8.380 nan 0.000 0.547 91 L N -4.537 116.640 121.223 -0.076 0.000 4.937 91 L HA -0.352 3.988 4.340 0.000 0.000 0.422 91 L C 1.768 178.612 176.870 -0.044 0.000 1.059 91 L CA 1.061 55.880 54.840 -0.036 0.000 1.111 91 L CB -1.914 40.145 42.059 -0.001 0.000 2.033 91 L HN 0.441 nan 8.230 nan 0.000 0.708 92 A N 0.936 123.715 122.820 -0.068 0.000 1.940 92 A HA -0.165 4.155 4.320 0.000 0.000 0.219 92 A C 1.964 179.537 177.584 -0.019 0.000 1.176 92 A CA 1.999 54.023 52.037 -0.022 0.000 0.631 92 A CB -0.462 18.554 19.000 0.026 0.000 0.814 92 A HN 0.743 nan 8.150 nan 0.000 0.446 93 I N -2.421 118.078 120.570 -0.118 0.000 2.286 93 I HA -0.156 4.014 4.170 0.000 0.000 0.248 93 I C 1.929 178.032 176.117 -0.024 0.000 1.115 93 I CA 1.623 62.885 61.300 -0.063 0.000 1.392 93 I CB -0.725 37.207 38.000 -0.113 0.000 1.065 93 I HN 0.053 nan 8.210 nan 0.000 0.418 94 V N 1.863 121.759 119.914 -0.030 0.000 2.358 94 V HA -0.278 3.842 4.120 0.000 0.000 0.246 94 V C 2.361 178.441 176.094 -0.022 0.000 1.047 94 V CA 2.446 64.727 62.300 -0.032 0.000 1.035 94 V CB -0.989 30.816 31.823 -0.029 0.000 0.658 94 V HN 0.476 nan 8.190 nan 0.000 0.452 95 D N -0.128 120.268 120.400 -0.007 0.000 2.123 95 D HA -0.136 4.504 4.640 0.000 0.000 0.196 95 D C 1.342 177.652 176.300 0.017 0.000 0.992 95 D CA 1.008 55.012 54.000 0.006 0.000 0.833 95 D CB 0.025 40.836 40.800 0.018 0.000 0.954 95 D HN 0.634 nan 8.370 nan 0.000 0.455 99 V N 1.375 121.302 119.914 0.023 0.000 2.490 99 V HA -0.200 3.921 4.120 0.000 0.000 0.250 99 V C 2.355 178.485 176.094 0.060 0.000 1.061 99 V CA 2.191 64.512 62.300 0.035 0.000 1.064 99 V CB -0.645 31.198 31.823 0.033 0.000 0.670 99 V HN 0.476 nan 8.190 nan 0.000 0.461 100 A N -0.489 122.376 122.820 0.075 0.000 2.252 100 A HA 0.392 4.712 4.320 0.000 0.000 0.207 100 A C 1.959 179.677 177.584 0.224 0.000 1.194 100 A CA 0.930 53.061 52.037 0.158 0.000 0.809 100 A CB -0.744 18.328 19.000 0.120 0.000 0.814 100 A HN 1.186 nan 8.150 nan 0.000 0.482 101 G N -0.758 108.111 108.800 0.115 0.000 2.162 101 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 101 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 101 G C 0.130 175.093 174.900 0.105 0.000 0.976 101 G CA 0.247 45.401 45.100 0.091 0.000 0.655 101 G HN 0.519 nan 8.290 nan 0.000 0.533 102 I N 2.970 123.583 120.570 0.073 0.000 2.452 102 I HA 0.214 4.384 4.170 0.000 0.000 0.287 102 I C -1.270 174.833 176.117 -0.024 0.000 1.079 102 I CA -1.805 59.484 61.300 -0.018 0.000 1.387 102 I CB 0.751 38.593 38.000 -0.264 0.000 1.404 102 I HN -0.032 nan 8.210 nan 0.000 0.522 103 P HA 0.033 nan 4.420 nan 0.000 0.271 103 P C 0.041 177.318 177.300 -0.039 0.000 1.218 103 P CA -0.392 62.711 63.100 0.005 0.000 0.780 103 P CB 0.643 32.367 31.700 0.040 0.000 0.901 104 Q N 1.309 121.083 119.800 -0.044 0.000 2.226 104 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 104 Q C 1.214 177.165 176.000 -0.081 0.000 0.975 104 Q CA 2.046 57.808 55.803 -0.069 0.000 0.866 104 Q CB -1.345 27.356 28.738 -0.061 0.000 0.915 104 Q HN 0.518 nan 8.270 nan 0.000 0.440 105 T N -1.569 112.953 114.554 -0.053 0.000 2.929 105 T HA -0.112 4.238 4.350 0.000 0.000 0.271 105 T C 0.730 175.395 174.700 -0.058 0.000 1.085 105 T CA 1.239 63.307 62.100 -0.053 0.000 1.125 105 T CB -0.139 68.716 68.868 -0.022 0.000 0.874 105 T HN 0.217 nan 8.240 nan 0.000 0.494 106 D N 0.679 121.052 120.400 -0.045 0.000 2.328 106 D HA 0.318 4.958 4.640 0.000 0.000 0.221 106 D C -0.005 176.210 176.300 -0.142 0.000 1.072 106 D CA 0.031 54.013 54.000 -0.031 0.000 0.850 106 D CB 0.047 40.906 40.800 0.099 0.000 0.922 106 D HN 0.515 nan 8.370 nan 0.000 0.516 107 I N 1.608 122.065 120.570 -0.187 0.000 2.389 107 I HA 0.248 4.418 4.170 0.000 0.000 0.288 107 I C -0.607 175.323 176.117 -0.312 0.000 0.999 107 I CA -0.711 60.450 61.300 -0.231 0.000 1.129 107 I CB 1.983 39.873 38.000 -0.184 0.000 1.288 107 I HN -0.323 nan 8.210 nan 0.000 0.444 108 I N 6.896 127.183 120.570 -0.471 0.000 2.433 108 I HA 0.336 4.506 4.170 0.000 0.000 0.292 108 I C -0.037 175.790 176.117 -0.484 0.000 1.001 108 I CA -0.696 60.215 61.300 -0.649 0.000 1.119 108 I CB 1.998 39.152 38.000 -1.411 0.000 1.289 108 I HN 0.441 nan 8.210 nan 0.000 0.438 109 L N 5.708 126.671 121.223 -0.433 0.000 2.358 109 L HA 0.265 4.605 4.340 0.000 0.000 0.274 109 L C 1.655 178.231 176.870 -0.491 0.000 1.136 109 L CA -0.234 54.261 54.840 -0.576 0.000 0.970 109 L CB 0.552 42.140 42.059 -0.785 0.000 1.314 109 L HN 0.862 nan 8.230 nan 0.000 0.427 110 G N 2.367 111.038 108.800 -0.215 0.000 2.450 110 G HA2 -0.321 3.639 3.960 0.000 0.000 0.220 110 G HA3 -0.321 3.639 3.960 0.000 0.000 0.220 110 G C 1.230 176.160 174.900 0.050 0.000 1.130 110 G CA 0.744 45.890 45.100 0.077 0.000 0.760 110 G HN 0.712 nan 8.290 nan 0.000 0.557 111 F N 1.116 121.128 119.950 0.103 0.000 2.365 111 F HA 0.172 4.699 4.527 0.000 0.000 0.300 111 F C 1.164 177.055 175.800 0.153 0.000 1.090 111 F CA 0.156 58.217 58.000 0.102 0.000 1.408 111 F CB -0.913 38.127 39.000 0.066 0.000 1.060 111 F HN 0.379 nan 8.300 nan 0.000 0.534 112 H N -0.429 118.428 119.070 -0.354 0.000 2.476 112 H HA 0.253 4.810 4.556 0.000 0.000 0.328 112 H C 0.100 175.390 175.328 -0.064 0.000 1.073 112 H CA -0.926 55.046 56.048 -0.128 0.000 1.229 112 H CB 0.273 29.933 29.762 -0.170 0.000 1.432 112 H HN 0.181 nan 8.280 nan 0.000 0.477 113 H N 5.115 124.075 119.070 -0.182 0.000 3.193 113 H HA -0.086 4.470 4.556 -0.000 0.000 0.306 113 H C -1.426 173.754 175.328 -0.247 0.000 0.960 113 H CA -0.389 55.560 56.048 -0.165 0.000 1.375 113 H CB 0.950 30.647 29.762 -0.109 0.000 1.321 113 H HN 0.720 nan 8.280 nan 0.000 0.578 114 P HA -0.241 nan 4.420 nan 0.000 0.218 114 P C 1.643 178.866 177.300 -0.128 0.000 1.152 114 P CA 2.402 65.341 63.100 -0.268 0.000 0.857 114 P CB 0.004 31.536 31.700 -0.281 0.000 0.787 115 S N -0.606 115.122 115.700 0.047 0.000 2.402 115 S HA -0.187 4.283 4.470 0.000 0.000 0.233 115 S C 1.530 176.113 174.600 -0.028 0.000 1.030 115 S CA 1.379 59.627 58.200 0.079 0.000 1.003 115 S CB -0.928 62.382 63.200 0.182 0.000 0.813 115 S HN 0.169 nan 8.310 nan 0.000 0.477 116 K N 0.669 120.990 120.400 -0.132 0.000 2.444 116 K HA 0.278 4.598 4.320 0.000 0.000 0.193 116 K C 2.000 178.521 176.600 -0.132 0.000 1.024 116 K CA 0.149 56.329 56.287 -0.179 0.000 1.077 116 K CB 0.112 32.414 32.500 -0.329 0.000 0.833 116 K HN 0.431 nan 8.250 nan 0.000 0.517 117 R N -0.424 119.998 120.500 -0.130 0.000 2.167 117 R HA 0.162 4.502 4.340 0.000 0.000 0.201 117 R C 1.265 177.536 176.300 -0.048 0.000 1.024 117 R CA 0.375 56.434 56.100 -0.068 0.000 1.053 117 R CB 0.096 30.328 30.300 -0.115 0.000 0.987 117 R HN 0.134 nan 8.270 nan 0.000 0.493 118 G N 0.000 108.772 108.800 -0.046 0.000 5.446 118 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 118 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925