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 2fj7_1_C DATA FIRST_RESID 14 DATA SEQUENCE AKTRSSRAGL QFPVGRVHRL LRKGNYAERV GAGAPVYLAA VLEYLTAEIL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAVRNDEEL NKLLGRVTIA QGGVLPNIQS DATA SEQUENCE VLLPKKT 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.589 177.584 0.008 0.000 1.274 14 A CA 0.000 52.041 52.037 0.006 0.000 0.836 14 A CB 0.000 19.003 19.000 0.005 0.000 0.831 15 K N 2.020 122.426 120.400 0.010 0.000 2.670 15 K HA 0.366 4.686 4.320 -0.000 0.000 0.274 15 K C 0.145 176.755 176.600 0.016 0.000 1.068 15 K CA 0.220 56.514 56.287 0.013 0.000 0.967 15 K CB 1.004 33.512 32.500 0.013 0.000 1.297 15 K HN 0.979 nan 8.250 nan 0.000 0.477 16 T N 0.345 114.910 114.554 0.018 0.000 2.856 16 T HA 0.030 4.380 4.350 -0.000 0.000 0.329 16 T C 1.171 175.889 174.700 0.029 0.000 1.094 16 T CA -0.046 62.068 62.100 0.024 0.000 1.112 16 T CB 0.922 69.806 68.868 0.027 0.000 1.009 16 T HN 0.663 nan 8.240 nan 0.000 0.550 17 R N 0.747 121.269 120.500 0.036 0.000 2.148 17 R HA -0.027 4.313 4.340 -0.000 0.000 0.223 17 R C 2.880 179.209 176.300 0.049 0.000 1.088 17 R CA 1.070 57.196 56.100 0.043 0.000 0.985 17 R CB -0.340 29.992 30.300 0.053 0.000 0.880 17 R HN 0.735 nan 8.270 nan 0.000 0.451 18 S N 0.359 116.091 115.700 0.053 0.000 2.370 18 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 18 S C 1.956 176.587 174.600 0.051 0.000 1.033 18 S CA 1.850 60.087 58.200 0.063 0.000 1.011 18 S CB -0.105 63.136 63.200 0.070 0.000 0.852 18 S HN 0.488 nan 8.310 nan 0.000 0.457 19 S N 1.118 116.843 115.700 0.040 0.000 2.470 19 S HA 0.124 4.594 4.470 -0.000 0.000 0.225 19 S C 1.647 176.264 174.600 0.029 0.000 1.006 19 S CA 0.337 58.557 58.200 0.033 0.000 0.934 19 S CB -0.139 63.077 63.200 0.026 0.000 0.778 19 S HN 0.278 nan 8.310 nan 0.000 0.517 20 R N 2.373 122.891 120.500 0.031 0.000 2.062 20 R HA 0.216 4.556 4.340 -0.000 0.000 0.231 20 R C 2.148 178.465 176.300 0.029 0.000 1.136 20 R CA 1.711 57.827 56.100 0.028 0.000 0.948 20 R CB -1.045 29.273 30.300 0.030 0.000 0.845 20 R HN 0.473 nan 8.270 nan 0.000 0.430 21 A N -1.640 121.201 122.820 0.035 0.000 2.218 21 A HA 0.341 4.661 4.320 -0.000 0.000 0.209 21 A C 1.431 179.033 177.584 0.031 0.000 1.168 21 A CA 0.674 52.731 52.037 0.034 0.000 0.804 21 A CB -0.193 18.831 19.000 0.042 0.000 0.834 21 A HN 0.574 nan 8.150 nan 0.000 0.482 22 G N -1.805 107.014 108.800 0.033 0.000 2.195 22 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.246 22 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.246 22 G C 0.306 175.230 174.900 0.040 0.000 0.984 22 G CA 0.510 45.629 45.100 0.031 0.000 0.633 22 G HN 0.326 nan 8.290 nan 0.000 0.525 23 L N -0.794 120.460 121.223 0.051 0.000 2.718 23 L HA 0.541 4.881 4.340 -0.000 0.000 0.152 23 L C 2.145 179.079 176.870 0.106 0.000 1.375 23 L CA 1.244 56.129 54.840 0.074 0.000 2.008 23 L CB -0.270 41.832 42.059 0.072 0.000 2.549 23 L HN 0.224 nan 8.230 nan 0.000 0.557 24 Q N -2.201 117.704 119.800 0.174 0.000 2.399 24 Q HA 0.208 4.547 4.340 -0.000 0.000 0.205 24 Q C -0.227 175.887 176.000 0.189 0.000 0.733 24 Q CA -0.223 55.674 55.803 0.157 0.000 0.916 24 Q CB 0.368 29.199 28.738 0.155 0.000 1.299 24 Q HN 0.155 nan 8.270 nan 0.000 0.455 25 F N 5.260 125.217 119.950 0.012 0.000 2.628 25 F HA 0.046 4.573 4.527 0.000 0.000 0.362 25 F C -1.650 174.160 175.800 0.015 0.000 1.148 25 F CA -1.138 56.868 58.000 0.011 0.000 1.352 25 F CB -0.048 38.956 39.000 0.007 0.000 1.081 25 F HN -0.048 nan 8.300 nan 0.000 0.605 26 P HA 0.033 nan 4.420 nan 0.000 0.269 26 P C 0.595 177.968 177.300 0.121 0.000 1.263 26 P CA 0.126 63.287 63.100 0.102 0.000 0.813 26 P CB 0.714 32.449 31.700 0.059 0.000 0.868 27 V N 4.464 124.443 119.914 0.109 0.000 2.287 27 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 27 V C 2.801 178.969 176.094 0.124 0.000 1.053 27 V CA 2.550 64.915 62.300 0.107 0.000 1.027 27 V CB -1.928 29.952 31.823 0.095 0.000 0.646 27 V HN 0.579 nan 8.190 nan 0.000 0.447 28 G N -0.520 108.343 108.800 0.104 0.000 2.440 28 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 28 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 28 G C 1.749 176.719 174.900 0.117 0.000 1.154 28 G CA 0.968 46.131 45.100 0.104 0.000 0.767 28 G HN 0.411 nan 8.290 nan 0.000 0.552 29 R N -0.237 120.317 120.500 0.090 0.000 2.083 29 R HA -0.080 4.260 4.340 -0.000 0.000 0.237 29 R C 2.669 179.030 176.300 0.102 0.000 1.137 29 R CA 1.531 57.681 56.100 0.083 0.000 0.951 29 R CB -0.432 29.908 30.300 0.066 0.000 0.851 29 R HN 0.287 nan 8.270 nan 0.000 0.434 30 V N 0.348 120.327 119.914 0.108 0.000 2.720 30 V HA -0.236 3.884 4.120 -0.000 0.000 0.256 30 V C 2.218 178.362 176.094 0.083 0.000 1.082 30 V CA 1.740 64.089 62.300 0.083 0.000 1.101 30 V CB -0.748 31.116 31.823 0.068 0.000 0.693 30 V HN 0.439 nan 8.190 nan 0.000 0.479 31 H N 0.938 120.027 119.070 0.031 0.000 2.287 31 H HA -0.030 4.526 4.556 -0.000 0.000 0.309 31 H C 2.498 177.848 175.328 0.037 0.000 1.059 31 H CA 2.030 58.096 56.048 0.029 0.000 1.357 31 H CB -0.110 29.670 29.762 0.029 0.000 1.409 31 H HN 0.310 nan 8.280 nan 0.000 0.515 32 R N 0.745 121.386 120.500 0.234 0.000 2.133 32 R HA -0.153 4.187 4.340 -0.000 0.000 0.245 32 R C 2.496 178.883 176.300 0.144 0.000 1.137 32 R CA 2.153 58.337 56.100 0.141 0.000 0.947 32 R CB -0.619 29.727 30.300 0.076 0.000 0.865 32 R HN 0.330 nan 8.270 nan 0.000 0.437 33 L N 0.735 122.033 121.223 0.124 0.000 2.079 33 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 33 L C 2.670 179.638 176.870 0.165 0.000 1.081 33 L CA 1.131 56.046 54.840 0.125 0.000 0.752 33 L CB -0.506 41.610 42.059 0.095 0.000 0.896 33 L HN 0.331 nan 8.230 nan 0.000 0.433 34 L N -0.550 120.743 121.223 0.116 0.000 2.187 34 L HA -0.228 4.112 4.340 -0.000 0.000 0.213 34 L C 2.830 179.841 176.870 0.236 0.000 1.100 34 L CA 1.323 56.213 54.840 0.085 0.000 0.765 34 L CB -0.244 41.796 42.059 -0.032 0.000 0.904 34 L HN 0.238 nan 8.230 nan 0.000 0.437 35 R N -0.557 120.067 120.500 0.207 0.000 2.048 35 R HA -0.093 4.247 4.340 -0.000 0.000 0.221 35 R C 2.144 178.531 176.300 0.143 0.000 1.174 35 R CA 0.674 56.879 56.100 0.175 0.000 0.971 35 R CB -0.303 30.086 30.300 0.148 0.000 0.863 35 R HN 0.055 nan 8.270 nan 0.000 0.439 36 K N 0.380 120.855 120.400 0.125 0.000 2.448 36 K HA -0.160 4.160 4.320 -0.000 0.000 0.200 36 K C 1.445 178.091 176.600 0.077 0.000 1.045 36 K CA 1.439 57.779 56.287 0.088 0.000 0.933 36 K CB -0.086 32.464 32.500 0.084 0.000 0.755 36 K HN 0.350 nan 8.250 nan 0.000 0.481 37 G N -0.308 108.573 108.800 0.135 0.000 2.784 37 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.208 37 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.208 37 G C -0.043 174.724 174.900 -0.222 0.000 1.120 37 G CA 0.106 45.185 45.100 -0.036 0.000 0.774 37 G HN 0.464 nan 8.290 nan 0.000 0.528 38 N N -0.785 117.929 118.700 0.024 0.000 2.671 38 N HA -0.238 4.502 4.740 -0.000 0.000 0.261 38 N C 0.167 175.638 175.510 -0.064 0.000 1.053 38 N CA 0.217 53.273 53.050 0.010 0.000 0.732 38 N CB -1.549 36.919 38.487 -0.032 0.000 0.887 38 N HN 0.396 nan 8.380 nan 0.000 0.546 39 Y N -0.792 119.517 120.300 0.015 0.000 2.544 39 Y HA 0.439 4.989 4.550 -0.000 0.000 0.286 39 Y C 1.544 177.449 175.900 0.008 0.000 1.141 39 Y CA 0.977 59.083 58.100 0.011 0.000 1.299 39 Y CB 0.239 38.704 38.460 0.009 0.000 1.030 39 Y HN 0.533 nan 8.280 nan 0.000 0.543 40 A N -1.179 121.731 122.820 0.150 0.000 2.540 40 A HA 0.483 4.803 4.320 -0.000 0.000 0.291 40 A C 0.316 177.942 177.584 0.070 0.000 1.083 40 A CA -0.517 51.572 52.037 0.087 0.000 0.650 40 A CB 0.510 19.558 19.000 0.080 0.000 1.292 40 A HN -0.071 nan 8.150 nan 0.000 0.435 41 E N -0.013 120.216 120.200 0.049 0.000 2.046 41 E HA 0.033 4.383 4.350 -0.000 0.000 0.190 41 E C 0.374 177.005 176.600 0.052 0.000 0.982 41 E CA 1.424 57.850 56.400 0.043 0.000 0.800 41 E CB 0.030 29.748 29.700 0.030 0.000 0.756 41 E HN 0.488 nan 8.360 nan 0.000 0.449 42 R N -0.421 120.109 120.500 0.049 0.000 2.409 42 R HA 0.418 4.758 4.340 -0.000 0.000 0.313 42 R C -1.347 174.983 176.300 0.051 0.000 0.953 42 R CA -0.516 55.618 56.100 0.056 0.000 0.849 42 R CB 2.311 32.636 30.300 0.043 0.000 1.171 42 R HN -0.127 nan 8.270 nan 0.000 0.458 43 V N 3.987 123.945 119.914 0.074 0.000 2.338 43 V HA 0.207 4.327 4.120 -0.000 0.000 0.255 43 V C 1.295 177.380 176.094 -0.015 0.000 1.082 43 V CA -0.302 61.992 62.300 -0.010 0.000 0.951 43 V CB 0.455 32.222 31.823 -0.092 0.000 1.102 43 V HN 0.969 nan 8.190 nan 0.000 0.489 44 G N 3.967 112.752 108.800 -0.025 0.000 2.711 44 G HA2 0.137 4.097 3.960 -0.000 0.000 0.367 44 G HA3 0.137 4.097 3.960 -0.000 0.000 0.367 44 G C 1.062 175.970 174.900 0.013 0.000 1.276 44 G CA 0.311 45.408 45.100 -0.004 0.000 1.193 44 G HN 0.935 nan 8.290 nan 0.000 0.704 45 A N -1.603 121.235 122.820 0.030 0.000 2.140 45 A HA 0.428 4.748 4.320 -0.000 0.000 0.209 45 A C 2.335 179.934 177.584 0.025 0.000 1.181 45 A CA 1.448 53.525 52.037 0.065 0.000 0.824 45 A CB -0.021 19.017 19.000 0.064 0.000 0.879 45 A HN 1.047 nan 8.150 nan 0.000 0.480 46 G N -0.383 108.408 108.800 -0.015 0.000 2.459 46 G HA2 0.234 4.194 3.960 -0.000 0.000 0.213 46 G HA3 0.234 4.194 3.960 -0.000 0.000 0.213 46 G C 1.639 176.521 174.900 -0.031 0.000 1.155 46 G CA 1.086 46.171 45.100 -0.026 0.000 0.811 46 G HN 0.604 nan 8.290 nan 0.000 0.534 47 A N 2.426 125.208 122.820 -0.064 0.000 1.848 47 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 47 A C 0.936 178.504 177.584 -0.027 0.000 1.220 47 A CA 2.349 54.354 52.037 -0.053 0.000 0.645 47 A CB -1.547 17.394 19.000 -0.097 0.000 0.842 47 A HN 0.360 nan 8.150 nan 0.000 0.451 48 P HA -0.198 nan 4.420 nan 0.000 0.219 48 P C 1.658 178.965 177.300 0.011 0.000 1.153 48 P CA 2.087 65.139 63.100 -0.081 0.000 0.865 48 P CB -0.382 31.236 31.700 -0.137 0.000 0.788 49 V N -0.639 119.299 119.914 0.040 0.000 2.216 49 V HA -0.267 3.853 4.120 -0.000 0.000 0.243 49 V C 2.592 178.739 176.094 0.089 0.000 1.044 49 V CA 2.062 64.402 62.300 0.066 0.000 0.995 49 V CB -1.668 30.198 31.823 0.071 0.000 0.633 49 V HN -0.062 nan 8.190 nan 0.000 0.446 50 Y N -0.125 120.148 120.300 -0.044 0.000 2.132 50 Y HA -0.315 4.235 4.550 -0.000 0.000 0.280 50 Y C 2.163 178.024 175.900 -0.066 0.000 1.193 50 Y CA 1.948 60.017 58.100 -0.052 0.000 1.157 50 Y CB -0.478 37.951 38.460 -0.052 0.000 0.966 50 Y HN 0.158 nan 8.280 nan 0.000 0.511 51 L N -0.268 120.988 121.223 0.055 0.000 1.925 51 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 51 L C 2.628 179.429 176.870 -0.114 0.000 1.082 51 L CA 2.232 57.041 54.840 -0.053 0.000 0.764 51 L CB -1.410 40.623 42.059 -0.043 0.000 0.887 51 L HN 0.189 nan 8.230 nan 0.000 0.432 52 A N -0.713 122.067 122.820 -0.067 0.000 2.067 52 A HA -0.339 3.981 4.320 -0.000 0.000 0.224 52 A C 2.321 179.767 177.584 -0.231 0.000 1.172 52 A CA 2.312 54.293 52.037 -0.093 0.000 0.662 52 A CB -1.278 17.741 19.000 0.033 0.000 0.814 52 A HN 0.656 nan 8.150 nan 0.000 0.468 53 A N -0.999 121.717 122.820 -0.173 0.000 1.872 53 A HA 0.073 4.393 4.320 -0.000 0.000 0.214 53 A C 2.225 179.658 177.584 -0.252 0.000 1.187 53 A CA 1.642 53.560 52.037 -0.197 0.000 0.614 53 A CB -0.831 18.071 19.000 -0.163 0.000 0.826 53 A HN 0.445 nan 8.150 nan 0.000 0.442 54 V N 0.256 120.004 119.914 -0.277 0.000 2.358 54 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 54 V C 2.559 178.519 176.094 -0.223 0.000 1.047 54 V CA 1.859 64.034 62.300 -0.208 0.000 1.035 54 V CB -0.805 30.887 31.823 -0.218 0.000 0.658 54 V HN 0.553 nan 8.190 nan 0.000 0.452 55 L N -0.039 120.979 121.223 -0.342 0.000 2.079 55 L HA -0.230 4.109 4.340 -0.000 0.000 0.210 55 L C 2.552 178.900 176.870 -0.869 0.000 1.081 55 L CA 2.050 56.601 54.840 -0.481 0.000 0.752 55 L CB -0.531 41.249 42.059 -0.465 0.000 0.896 55 L HN 0.445 nan 8.230 nan 0.000 0.433 56 E N -0.565 119.006 120.200 -1.049 0.000 2.072 56 E HA -0.259 4.091 4.350 -0.000 0.000 0.190 56 E C 2.146 178.606 176.600 -0.233 0.000 0.982 56 E CA 0.935 56.799 56.400 -0.894 0.000 0.803 56 E CB -0.151 29.285 29.700 -0.440 0.000 0.755 56 E HN 0.392 nan 8.360 nan 0.000 0.453 57 Y N 1.584 121.716 120.300 -0.281 0.000 2.034 57 Y HA -0.242 4.308 4.550 -0.000 0.000 0.269 57 Y C 1.947 177.777 175.900 -0.117 0.000 1.125 57 Y CA 1.919 59.924 58.100 -0.158 0.000 1.097 57 Y CB -0.916 37.448 38.460 -0.159 0.000 0.978 57 Y HN 0.047 nan 8.280 nan 0.000 0.480 58 L N -0.257 120.678 121.223 -0.480 0.000 2.151 58 L HA -0.348 3.992 4.340 -0.000 0.000 0.215 58 L C 2.228 178.939 176.870 -0.264 0.000 1.084 58 L CA 2.059 56.600 54.840 -0.497 0.000 0.764 58 L CB -0.973 40.912 42.059 -0.290 0.000 0.891 58 L HN 0.370 nan 8.230 nan 0.000 0.435 59 T N -0.632 113.846 114.554 -0.126 0.000 2.812 59 T HA -0.072 4.277 4.350 -0.000 0.000 0.264 59 T C 1.985 176.693 174.700 0.015 0.000 1.042 59 T CA 1.151 63.271 62.100 0.034 0.000 1.140 59 T CB -0.143 68.911 68.868 0.309 0.000 0.870 59 T HN 0.465 nan 8.240 nan 0.000 0.445 60 A N 1.447 124.274 122.820 0.011 0.000 1.969 60 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 60 A C 2.195 179.761 177.584 -0.029 0.000 1.169 60 A CA 1.797 53.851 52.037 0.028 0.000 0.635 60 A CB -0.505 18.544 19.000 0.081 0.000 0.810 60 A HN 0.431 nan 8.150 nan 0.000 0.445 61 E N 0.275 120.385 120.200 -0.149 0.000 2.051 61 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 61 E C 1.666 178.202 176.600 -0.108 0.000 0.991 61 E CA 1.650 57.940 56.400 -0.183 0.000 0.799 61 E CB -0.405 29.003 29.700 -0.487 0.000 0.748 61 E HN 0.540 nan 8.360 nan 0.000 0.449 62 I N -0.124 120.381 120.570 -0.107 0.000 2.333 62 I HA -0.096 4.074 4.170 -0.000 0.000 0.246 62 I C 1.970 178.074 176.117 -0.022 0.000 1.106 62 I CA 1.141 62.406 61.300 -0.058 0.000 1.411 62 I CB -0.251 37.717 38.000 -0.054 0.000 1.082 62 I HN 0.182 nan 8.210 nan 0.000 0.420 63 L N 0.353 121.570 121.223 -0.010 0.000 2.127 63 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 63 L C 2.483 179.352 176.870 -0.001 0.000 1.089 63 L CA 1.840 56.683 54.840 0.005 0.000 0.757 63 L CB -0.857 41.212 42.059 0.017 0.000 0.899 63 L HN 0.408 nan 8.230 nan 0.000 0.434 64 E N 1.090 121.288 120.200 -0.004 0.000 2.015 64 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 64 E C 2.197 178.791 176.600 -0.010 0.000 0.991 64 E CA 1.211 57.608 56.400 -0.004 0.000 0.802 64 E CB -0.217 29.485 29.700 0.003 0.000 0.759 64 E HN 0.391 nan 8.360 nan 0.000 0.447 65 L N 0.179 121.396 121.223 -0.011 0.000 2.265 65 L HA -0.053 4.287 4.340 -0.000 0.000 0.215 65 L C 2.432 179.297 176.870 -0.007 0.000 1.117 65 L CA 0.750 55.584 54.840 -0.009 0.000 0.782 65 L CB -0.494 41.559 42.059 -0.009 0.000 0.914 65 L HN 0.236 nan 8.230 nan 0.000 0.441 66 A N 0.559 123.377 122.820 -0.003 0.000 1.874 66 A HA 0.009 4.329 4.320 -0.000 0.000 0.214 66 A C 2.440 180.004 177.584 -0.032 0.000 1.189 66 A CA 1.359 53.403 52.037 0.013 0.000 0.615 66 A CB -1.132 17.885 19.000 0.028 0.000 0.830 66 A HN 0.369 nan 8.150 nan 0.000 0.443 67 G N 0.271 109.046 108.800 -0.042 0.000 2.453 67 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.215 67 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.215 67 G C 1.319 176.153 174.900 -0.111 0.000 1.201 67 G CA 1.209 46.261 45.100 -0.081 0.000 0.784 67 G HN 0.512 nan 8.290 nan 0.000 0.545 68 N N 1.343 120.003 118.700 -0.066 0.000 2.133 68 N HA -0.172 4.568 4.740 -0.000 0.000 0.193 68 N C 2.286 177.747 175.510 -0.082 0.000 1.012 68 N CA 1.579 54.594 53.050 -0.059 0.000 0.871 68 N CB -0.490 37.978 38.487 -0.032 0.000 1.011 68 N HN 0.371 nan 8.380 nan 0.000 0.435 69 A N 0.256 123.020 122.820 -0.092 0.000 1.930 69 A HA 0.107 4.427 4.320 -0.000 0.000 0.217 69 A C 2.283 179.711 177.584 -0.261 0.000 1.175 69 A CA 1.747 53.731 52.037 -0.090 0.000 0.627 69 A CB -0.803 18.196 19.000 -0.001 0.000 0.815 69 A HN 0.326 nan 8.150 nan 0.000 0.443 70 A N -0.659 121.856 122.820 -0.508 0.000 1.969 70 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 70 A C 2.228 179.644 177.584 -0.280 0.000 1.169 70 A CA 1.411 53.006 52.037 -0.737 0.000 0.635 70 A CB -0.428 18.185 19.000 -0.644 0.000 0.810 70 A HN 0.512 nan 8.150 nan 0.000 0.445 71 R N -0.188 120.208 120.500 -0.174 0.000 2.066 71 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 71 R C 1.457 177.718 176.300 -0.065 0.000 1.131 71 R CA 1.654 57.698 56.100 -0.093 0.000 0.955 71 R CB -0.298 29.963 30.300 -0.065 0.000 0.851 71 R HN 0.515 nan 8.270 nan 0.000 0.432 72 D N 0.627 120.990 120.400 -0.060 0.000 2.088 72 D HA -0.169 4.471 4.640 -0.000 0.000 0.191 72 D C 0.936 177.227 176.300 -0.015 0.000 0.992 72 D CA 1.109 55.092 54.000 -0.028 0.000 0.831 72 D CB -0.611 40.180 40.800 -0.016 0.000 0.973 72 D HN 0.267 nan 8.370 nan 0.000 0.447 73 N N 1.467 120.162 118.700 -0.008 0.000 2.668 73 N HA -0.089 4.651 4.740 -0.000 0.000 0.201 73 N C 0.087 175.611 175.510 0.022 0.000 1.408 73 N CA 0.221 53.292 53.050 0.035 0.000 0.905 73 N CB 0.027 38.590 38.487 0.128 0.000 1.093 73 N HN 0.263 nan 8.380 nan 0.000 0.453 74 K N -0.590 119.806 120.400 -0.006 0.000 2.852 74 K HA -0.225 4.095 4.320 -0.000 0.000 0.248 74 K C -0.183 176.417 176.600 -0.001 0.000 0.967 74 K CA 1.096 57.379 56.287 -0.006 0.000 0.724 74 K CB -0.450 32.052 32.500 0.003 0.000 1.223 74 K HN 0.180 nan 8.250 nan 0.000 0.480 75 K N -0.862 119.536 120.400 -0.005 0.000 2.139 75 K HA 0.235 4.555 4.320 -0.000 0.000 0.243 75 K C 1.072 177.659 176.600 -0.021 0.000 0.983 75 K CA -0.082 56.215 56.287 0.015 0.000 0.890 75 K CB 1.395 33.950 32.500 0.091 0.000 1.090 75 K HN 0.072 nan 8.250 nan 0.000 0.445 76 T N -1.340 113.213 114.554 -0.000 0.000 3.132 76 T HA 0.261 4.611 4.350 -0.000 0.000 0.274 76 T C -0.309 174.393 174.700 0.004 0.000 1.011 76 T CA -0.372 61.721 62.100 -0.011 0.000 0.899 76 T CB 0.000 68.866 68.868 -0.004 0.000 1.089 76 T HN 0.388 nan 8.240 nan 0.000 0.543 77 R N 1.095 121.616 120.500 0.035 0.000 2.502 77 R HA 0.514 4.854 4.340 -0.000 0.000 0.298 77 R C -1.363 175.027 176.300 0.149 0.000 1.018 77 R CA -0.782 55.356 56.100 0.062 0.000 0.899 77 R CB 0.712 31.044 30.300 0.054 0.000 1.181 77 R HN 0.184 nan 8.270 nan 0.000 0.444 78 I N 6.130 126.786 120.570 0.144 0.000 2.648 78 I HA 0.114 4.284 4.170 -0.000 0.000 0.284 78 I C 0.417 176.662 176.117 0.213 0.000 1.153 78 I CA 0.267 61.762 61.300 0.324 0.000 1.426 78 I CB 0.647 38.751 38.000 0.173 0.000 1.381 78 I HN 0.456 nan 8.210 nan 0.000 0.571 79 I N 4.357 125.002 120.570 0.126 0.000 2.607 79 I HA 0.438 4.608 4.170 -0.000 0.000 0.290 79 I C -2.285 173.715 176.117 -0.194 0.000 1.129 79 I CA -2.026 59.218 61.300 -0.095 0.000 1.042 79 I CB 1.962 39.870 38.000 -0.154 0.000 1.242 79 I HN 0.294 nan 8.210 nan 0.000 0.421 80 P HA -0.369 nan 4.420 nan 0.000 0.235 80 P C 1.503 178.739 177.300 -0.106 0.000 1.116 80 P CA 2.263 65.320 63.100 -0.072 0.000 0.991 80 P CB -0.097 31.568 31.700 -0.058 0.000 0.764 81 R N -0.785 119.598 120.500 -0.195 0.000 2.153 81 R HA -0.235 4.105 4.340 -0.000 0.000 0.252 81 R C 2.102 178.327 176.300 -0.125 0.000 1.158 81 R CA 2.152 58.139 56.100 -0.188 0.000 0.975 81 R CB -1.511 28.628 30.300 -0.269 0.000 0.871 81 R HN 0.451 nan 8.270 nan 0.000 0.450 82 H N -0.759 118.309 119.070 -0.004 0.000 2.284 82 H HA 0.038 4.594 4.556 -0.000 0.000 0.304 82 H C 2.054 177.378 175.328 -0.006 0.000 1.069 82 H CA 1.331 57.376 56.048 -0.005 0.000 1.327 82 H CB -0.128 29.631 29.762 -0.004 0.000 1.387 82 H HN 0.043 nan 8.280 nan 0.000 0.498 83 L N 0.622 121.908 121.223 0.106 0.000 2.021 83 L HA -0.313 4.027 4.340 -0.000 0.000 0.215 83 L C 2.688 179.575 176.870 0.029 0.000 1.074 83 L CA 1.660 56.531 54.840 0.052 0.000 0.760 83 L CB -0.413 41.662 42.059 0.026 0.000 0.889 83 L HN 0.358 nan 8.230 nan 0.000 0.433 84 Q N 0.516 120.324 119.800 0.014 0.000 1.993 84 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 84 Q C 2.202 178.212 176.000 0.016 0.000 0.984 84 Q CA 1.725 57.531 55.803 0.005 0.000 0.837 84 Q CB -0.555 28.178 28.738 -0.010 0.000 0.902 84 Q HN 0.386 nan 8.270 nan 0.000 0.423 85 L N -0.068 121.173 121.223 0.029 0.000 2.103 85 L HA -0.278 4.062 4.340 -0.000 0.000 0.215 85 L C 2.264 179.154 176.870 0.034 0.000 1.080 85 L CA 1.600 56.464 54.840 0.039 0.000 0.764 85 L CB -0.816 41.289 42.059 0.076 0.000 0.890 85 L HN 0.477 nan 8.230 nan 0.000 0.435 86 A N -1.199 121.644 122.820 0.038 0.000 1.935 86 A HA -0.051 4.269 4.320 -0.000 0.000 0.214 86 A C 2.163 179.752 177.584 0.008 0.000 1.178 86 A CA 0.913 52.963 52.037 0.022 0.000 0.640 86 A CB -0.361 18.653 19.000 0.023 0.000 0.825 86 A HN 0.209 nan 8.150 nan 0.000 0.447 87 V N 0.194 120.112 119.914 0.007 0.000 2.548 87 V HA -0.135 3.985 4.120 -0.000 0.000 0.249 87 V C 2.554 178.647 176.094 -0.002 0.000 1.055 87 V CA 1.572 63.871 62.300 -0.003 0.000 1.065 87 V CB -0.747 31.073 31.823 -0.005 0.000 0.681 87 V HN 0.378 nan 8.190 nan 0.000 0.462 88 R N 0.198 120.699 120.500 0.002 0.000 2.153 88 R HA 0.074 4.414 4.340 -0.000 0.000 0.218 88 R C 1.178 177.480 176.300 0.002 0.000 1.072 88 R CA 0.393 56.493 56.100 0.002 0.000 0.990 88 R CB -0.733 29.569 30.300 0.003 0.000 0.889 88 R HN 0.391 nan 8.270 nan 0.000 0.452 89 N N 2.013 120.715 118.700 0.004 0.000 2.994 89 N HA -0.011 4.729 4.740 -0.000 0.000 0.306 89 N C -1.056 174.455 175.510 0.002 0.000 1.348 89 N CA 0.215 53.267 53.050 0.004 0.000 1.109 89 N CB 0.164 38.656 38.487 0.008 0.000 1.415 89 N HN 0.193 nan 8.380 nan 0.000 0.529 90 D N -0.097 120.303 120.400 -0.000 0.000 2.312 90 D HA -0.037 4.603 4.640 -0.000 0.000 0.229 90 D C 0.710 177.008 176.300 -0.003 0.000 1.337 90 D CA -0.205 53.793 54.000 -0.002 0.000 0.964 90 D CB 0.785 41.581 40.800 -0.007 0.000 1.456 90 D HN 0.044 nan 8.370 nan 0.000 0.547 91 E N 2.387 122.586 120.200 -0.000 0.000 2.132 91 E HA -0.312 4.038 4.350 -0.000 0.000 0.218 91 E C 1.161 177.760 176.600 -0.001 0.000 1.058 91 E CA 2.064 58.464 56.400 0.000 0.000 0.882 91 E CB 0.298 30.000 29.700 0.002 0.000 0.774 91 E HN 0.489 nan 8.360 nan 0.000 0.467 92 E N 0.402 120.601 120.200 -0.001 0.000 1.949 92 E HA -0.213 4.137 4.350 -0.000 0.000 0.205 92 E C 2.329 178.923 176.600 -0.011 0.000 0.957 92 E CA 1.183 57.581 56.400 -0.003 0.000 0.886 92 E CB -1.057 28.643 29.700 0.000 0.000 0.824 92 E HN 0.349 nan 8.360 nan 0.000 0.555 93 L N 0.981 122.192 121.223 -0.021 0.000 2.166 93 L HA -0.388 3.952 4.340 -0.000 0.000 0.228 93 L C 2.424 179.283 176.870 -0.019 0.000 1.101 93 L CA 2.088 56.911 54.840 -0.029 0.000 0.821 93 L CB -0.852 41.185 42.059 -0.035 0.000 0.908 93 L HN 0.337 nan 8.230 nan 0.000 0.447 94 N N 0.338 119.031 118.700 -0.012 0.000 2.037 94 N HA -0.296 4.444 4.740 -0.000 0.000 0.196 94 N C 1.806 177.312 175.510 -0.007 0.000 1.034 94 N CA 2.251 55.297 53.050 -0.008 0.000 0.861 94 N CB -0.196 38.288 38.487 -0.004 0.000 1.039 94 N HN 0.228 nan 8.380 nan 0.000 0.427 95 K N -0.627 119.769 120.400 -0.006 0.000 2.209 95 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 95 K C 1.900 178.497 176.600 -0.006 0.000 1.048 95 K CA 0.792 57.077 56.287 -0.004 0.000 0.940 95 K CB -0.170 32.329 32.500 -0.002 0.000 0.729 95 K HN 0.262 nan 8.250 nan 0.000 0.451 96 L N 1.031 122.248 121.223 -0.010 0.000 2.056 96 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 96 L C 1.615 178.478 176.870 -0.011 0.000 1.078 96 L CA 1.591 56.423 54.840 -0.013 0.000 0.749 96 L CB -0.067 41.978 42.059 -0.024 0.000 0.901 96 L HN 0.176 nan 8.230 nan 0.000 0.433 97 L N -0.869 120.347 121.223 -0.012 0.000 2.628 97 L HA 0.193 4.533 4.340 -0.000 0.000 0.229 97 L C 2.042 178.909 176.870 -0.005 0.000 1.137 97 L CA 0.472 55.307 54.840 -0.009 0.000 0.909 97 L CB -0.914 41.139 42.059 -0.011 0.000 1.137 97 L HN 0.375 nan 8.230 nan 0.000 0.470 98 G N 0.384 109.182 108.800 -0.004 0.000 2.621 98 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 98 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 98 G C 1.526 176.426 174.900 -0.001 0.000 1.127 98 G CA 0.439 45.538 45.100 -0.002 0.000 0.747 98 G HN 0.218 nan 8.290 nan 0.000 0.561 99 R N -1.082 119.418 120.500 -0.000 0.000 2.541 99 R HA 0.254 4.594 4.340 -0.000 0.000 0.332 99 R C -0.188 176.113 176.300 0.001 0.000 0.951 99 R CA -0.136 55.965 56.100 0.001 0.000 1.136 99 R CB 0.570 30.871 30.300 0.002 0.000 1.449 99 R HN 0.224 nan 8.270 nan 0.000 0.531 100 V N 1.667 121.581 119.914 -0.000 0.000 2.617 100 V HA 0.415 4.535 4.120 -0.000 0.000 0.298 100 V C 0.083 176.176 176.094 -0.001 0.000 1.048 100 V CA -0.141 62.159 62.300 -0.000 0.000 0.964 100 V CB 2.064 33.886 31.823 -0.001 0.000 1.004 100 V HN 0.081 nan 8.190 nan 0.000 0.466 101 T N 5.119 119.672 114.554 -0.002 0.000 2.812 101 T HA 0.524 4.874 4.350 -0.000 0.000 0.282 101 T C -0.458 174.239 174.700 -0.004 0.000 0.990 101 T CA -0.370 61.728 62.100 -0.003 0.000 0.960 101 T CB 1.091 69.957 68.868 -0.003 0.000 0.948 101 T HN 0.267 nan 8.240 nan 0.000 0.438 102 I N 2.999 123.565 120.570 -0.007 0.000 2.337 102 I HA 0.341 4.511 4.170 -0.000 0.000 0.291 102 I C 1.069 177.179 176.117 -0.012 0.000 1.046 102 I CA -0.806 60.489 61.300 -0.009 0.000 1.324 102 I CB 0.113 38.106 38.000 -0.011 0.000 1.409 102 I HN 0.761 nan 8.210 nan 0.000 0.494 103 A N 6.753 129.566 122.820 -0.012 0.000 2.511 103 A HA 0.108 4.428 4.320 -0.000 0.000 0.242 103 A C 0.936 178.508 177.584 -0.020 0.000 1.069 103 A CA 0.058 52.087 52.037 -0.013 0.000 0.763 103 A CB 0.127 19.121 19.000 -0.011 0.000 1.001 103 A HN 0.787 nan 8.150 nan 0.000 0.498 104 Q N 0.100 119.887 119.800 -0.022 0.000 2.494 104 Q HA -0.191 4.149 4.340 -0.000 0.000 0.272 104 Q C 0.879 176.855 176.000 -0.040 0.000 1.145 104 Q CA 1.373 57.158 55.803 -0.030 0.000 0.943 104 Q CB -1.956 26.762 28.738 -0.033 0.000 1.338 104 Q HN 1.279 nan 8.270 nan 0.000 0.492 105 G N -1.014 107.767 108.800 -0.032 0.000 3.044 105 G HA2 0.417 4.377 3.960 -0.000 0.000 0.223 105 G HA3 0.417 4.377 3.960 -0.000 0.000 0.223 105 G C 0.783 175.665 174.900 -0.030 0.000 1.123 105 G CA 0.949 46.027 45.100 -0.036 0.000 0.765 105 G HN 0.849 nan 8.290 nan 0.000 0.546 106 G N -0.665 108.121 108.800 -0.024 0.000 2.960 106 G HA2 0.084 4.043 3.960 -0.000 0.000 0.267 106 G HA3 0.084 4.043 3.960 -0.000 0.000 0.267 106 G C 0.373 175.265 174.900 -0.012 0.000 1.492 106 G CA 0.169 45.259 45.100 -0.018 0.000 0.953 106 G HN 1.414 nan 8.290 nan 0.000 0.555 107 V N -0.762 119.147 119.914 -0.008 0.000 3.503 107 V HA 0.834 4.954 4.120 -0.000 0.000 0.294 107 V C 0.981 177.074 176.094 -0.002 0.000 1.102 107 V CA -0.900 61.397 62.300 -0.005 0.000 0.979 107 V CB 1.395 33.216 31.823 -0.004 0.000 1.240 107 V HN 1.034 nan 8.190 nan 0.000 0.444 108 L N 1.448 122.671 121.223 -0.000 0.000 2.276 108 L HA 0.464 4.804 4.340 -0.000 0.000 0.286 108 L C -2.121 174.750 176.870 0.002 0.000 1.061 108 L CA -1.698 53.144 54.840 0.002 0.000 0.807 108 L CB 1.541 43.602 42.059 0.003 0.000 1.177 108 L HN 0.609 nan 8.230 nan 0.000 0.429 109 P HA 0.016 nan 4.420 nan 0.000 0.252 109 P C -1.097 176.206 177.300 0.003 0.000 1.183 109 P CA 0.544 63.646 63.100 0.004 0.000 0.973 109 P CB 0.011 31.715 31.700 0.006 0.000 0.990 110 N N 2.766 121.467 118.700 0.002 0.000 2.825 110 N HA 0.676 5.416 4.740 -0.000 0.000 0.253 110 N C -1.648 173.863 175.510 0.001 0.000 1.426 110 N CA -0.715 52.336 53.050 0.002 0.000 0.851 110 N CB 1.340 39.828 38.487 0.002 0.000 1.470 110 N HN 0.016 nan 8.380 nan 0.000 0.517 111 I N 0.293 120.864 120.570 0.001 0.000 2.908 111 I HA 0.242 4.412 4.170 -0.000 0.000 0.300 111 I C -0.645 175.473 176.117 0.001 0.000 1.385 111 I CA -0.912 60.389 61.300 0.001 0.000 1.004 111 I CB 2.129 40.130 38.000 0.001 0.000 1.309 111 I HN 0.462 nan 8.210 nan 0.000 0.449 112 Q N 1.110 120.911 119.800 0.001 0.000 2.407 112 Q HA 0.294 4.634 4.340 -0.000 0.000 0.214 112 Q C 0.709 176.709 176.000 0.001 0.000 1.043 112 Q CA 0.098 55.902 55.803 0.001 0.000 0.983 112 Q CB 1.317 30.055 28.738 0.001 0.000 1.211 112 Q HN 0.709 nan 8.270 nan 0.000 0.564 113 S N -0.453 115.247 115.700 0.001 0.000 2.412 113 S HA -0.078 4.392 4.470 -0.000 0.000 0.223 113 S C 1.775 176.376 174.600 0.001 0.000 1.048 113 S CA 0.916 59.116 58.200 0.001 0.000 0.954 113 S CB -0.215 62.986 63.200 0.001 0.000 0.840 113 S HN 0.494 nan 8.310 nan 0.000 0.503 114 V N 2.021 121.936 119.914 0.001 0.000 2.380 114 V HA -0.156 3.964 4.120 -0.000 0.000 0.251 114 V C 2.069 178.164 176.094 0.001 0.000 1.063 114 V CA 1.919 64.219 62.300 0.001 0.000 1.055 114 V CB -1.442 30.381 31.823 0.001 0.000 0.657 114 V HN 0.531 nan 8.190 nan 0.000 0.455 115 L N -0.395 120.828 121.223 0.001 0.000 2.263 115 L HA -0.047 4.293 4.340 -0.000 0.000 0.216 115 L C 1.636 178.507 176.870 0.001 0.000 1.111 115 L CA 0.853 55.693 54.840 0.000 0.000 0.773 115 L CB -0.737 41.322 42.059 0.000 0.000 0.906 115 L HN 0.313 nan 8.230 nan 0.000 0.439 116 L N 2.092 123.315 121.223 0.001 0.000 2.485 116 L HA 0.092 4.432 4.340 -0.000 0.000 0.275 116 L C -1.698 175.172 176.870 0.001 0.000 1.207 116 L CA -1.270 53.571 54.840 0.001 0.000 0.855 116 L CB 0.539 42.598 42.059 0.001 0.000 1.114 116 L HN -0.097 nan 8.230 nan 0.000 0.485 117 P HA 0.287 nan 4.420 nan 0.000 0.288 117 P C -0.997 176.303 177.300 0.001 0.000 1.363 117 P CA -0.392 62.709 63.100 0.001 0.000 0.837 117 P CB 1.573 33.273 31.700 0.001 0.000 0.981 118 K N 1.942 122.343 120.400 0.001 0.000 2.137 118 K HA 0.429 4.749 4.320 -0.000 0.000 0.251 118 K C -0.734 175.866 176.600 0.001 0.000 1.048 118 K CA -1.132 55.155 56.287 0.001 0.000 0.873 118 K CB 0.963 33.463 32.500 0.001 0.000 1.442 118 K HN 0.150 nan 8.250 nan 0.000 0.467 119 K N 1.682 122.082 120.400 0.001 0.000 6.281 119 K HA -0.167 4.153 4.320 -0.000 0.000 0.629 119 K C -0.547 176.053 176.600 0.000 0.000 1.517 119 K CA 1.352 57.639 56.287 0.000 0.000 1.607 119 K CB -1.868 30.633 32.500 0.000 0.000 1.837 119 K HN 0.817 nan 8.250 nan 0.000 0.354 120 T N 0.000 114.554 114.554 0.000 0.000 3.816 120 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 120 T CA 0.000 62.100 62.100 0.000 0.000 1.349 120 T CB 0.000 68.868 68.868 0.000 0.000 0.612 120 T HN 0.000 nan 8.240 nan 0.000 0.658