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 1cje_1_B DATA FIRST_RESID 5 DATA SEQUENCE DKITVHFINR DGETLTTKGK IGDSLLDVVV QNNLDIDGFG ACEGTLACST DATA SEQUENCE CHLIFEQHIF EKLEAITDEE NDMLDLAYGL TDRSRLGCQI CLTKAMDNMT DATA SEQUENCE VRVPDAV 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.305 176.300 0.008 0.000 2.045 5 D CA 0.000 54.004 54.000 0.007 0.000 0.868 5 D CB 0.000 40.804 40.800 0.007 0.000 0.688 6 K N 0.720 121.125 120.400 0.008 0.000 2.132 6 K HA 0.495 4.814 4.320 -0.002 0.000 0.240 6 K C 0.063 176.667 176.600 0.007 0.000 1.036 6 K CA -0.129 56.163 56.287 0.009 0.000 0.888 6 K CB 0.794 33.299 32.500 0.009 0.000 1.071 6 K HN 0.232 nan 8.250 nan 0.000 0.502 7 I N -3.139 117.434 120.570 0.006 0.000 3.145 7 I HA 0.361 4.530 4.170 -0.002 0.000 0.313 7 I C -0.502 175.604 176.117 -0.019 0.000 1.122 7 I CA -0.650 60.647 61.300 -0.005 0.000 0.987 7 I CB 1.779 39.778 38.000 -0.002 0.000 1.236 7 I HN 0.254 nan 8.210 nan 0.000 0.453 8 T N 2.284 116.805 114.554 -0.054 0.000 2.829 8 T HA 0.752 5.101 4.350 -0.002 0.000 0.282 8 T C -0.637 173.945 174.700 -0.196 0.000 0.990 8 T CA -0.454 61.577 62.100 -0.115 0.000 1.028 8 T CB 1.382 70.158 68.868 -0.153 0.000 0.951 8 T HN 0.498 nan 8.240 nan 0.000 0.460 9 V N 4.249 124.052 119.914 -0.185 0.000 2.569 9 V HA 0.298 4.417 4.120 -0.002 0.000 0.301 9 V C -0.734 175.248 176.094 -0.186 0.000 1.044 9 V CA -1.037 61.133 62.300 -0.218 0.000 0.874 9 V CB 1.442 33.233 31.823 -0.054 0.000 1.002 9 V HN 0.854 nan 8.190 nan 0.000 0.424 10 H N 4.601 123.612 119.070 -0.098 0.000 2.652 10 H HA 0.442 4.998 4.556 -0.001 0.000 0.298 10 H C -0.979 174.245 175.328 -0.173 0.000 1.076 10 H CA -0.463 55.559 56.048 -0.044 0.000 1.360 10 H CB 0.810 30.544 29.762 -0.048 0.000 1.421 10 H HN 0.453 nan 8.280 nan 0.000 0.464 11 F N 3.212 123.175 119.950 0.021 0.000 2.388 11 F HA 0.299 4.825 4.527 -0.003 0.000 0.358 11 F C 0.778 176.548 175.800 -0.050 0.000 1.122 11 F CA -0.598 57.365 58.000 -0.061 0.000 1.056 11 F CB 0.937 39.868 39.000 -0.115 0.000 1.155 11 F HN 0.338 nan 8.300 nan 0.000 0.461 12 I N 3.815 124.422 120.570 0.060 0.000 2.322 12 I HA 0.098 4.267 4.170 -0.002 0.000 0.292 12 I C 0.461 176.601 176.117 0.038 0.000 1.060 12 I CA -0.099 61.219 61.300 0.030 0.000 1.309 12 I CB 0.355 38.347 38.000 -0.013 0.000 1.415 12 I HN 0.652 nan 8.210 nan 0.000 0.492 13 N N 4.862 123.583 118.700 0.035 0.000 2.354 13 N HA 0.127 4.866 4.740 -0.002 0.000 0.246 13 N C 1.183 176.705 175.510 0.020 0.000 1.285 13 N CA -0.612 52.451 53.050 0.021 0.000 0.925 13 N CB 0.915 39.405 38.487 0.005 0.000 1.174 13 N HN 0.478 nan 8.380 nan 0.000 0.478 14 R N 0.541 121.057 120.500 0.027 0.000 2.127 14 R HA -0.124 4.215 4.340 -0.002 0.000 0.238 14 R C 0.264 176.575 176.300 0.020 0.000 1.134 14 R CA 1.298 57.418 56.100 0.033 0.000 0.975 14 R CB -0.209 30.122 30.300 0.051 0.000 0.865 14 R HN 0.605 nan 8.270 nan 0.000 0.447 15 D N -0.784 119.624 120.400 0.013 0.000 2.338 15 D HA 0.068 4.707 4.640 -0.002 0.000 0.239 15 D C 1.096 177.398 176.300 0.004 0.000 1.095 15 D CA 0.847 54.851 54.000 0.007 0.000 0.888 15 D CB 0.250 41.052 40.800 0.004 0.000 0.899 15 D HN 0.434 nan 8.370 nan 0.000 0.525 16 G N 0.135 108.938 108.800 0.005 0.000 2.245 16 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.264 16 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.264 16 G C 0.217 175.116 174.900 -0.002 0.000 0.985 16 G CA -0.010 45.090 45.100 0.000 0.000 0.625 16 G HN 0.293 nan 8.290 nan 0.000 0.536 17 E N 1.354 121.554 120.200 0.000 0.000 2.360 17 E HA 0.415 4.764 4.350 -0.002 0.000 0.269 17 E C 0.111 176.715 176.600 0.006 0.000 1.022 17 E CA 0.210 56.610 56.400 -0.001 0.000 0.887 17 E CB 0.715 30.413 29.700 -0.002 0.000 0.990 17 E HN 0.192 nan 8.360 nan 0.000 0.426 18 T N 3.582 118.138 114.554 0.004 0.000 2.744 18 T HA 0.463 4.812 4.350 -0.002 0.000 0.291 18 T C 0.154 174.879 174.700 0.042 0.000 0.957 18 T CA -0.630 61.481 62.100 0.018 0.000 1.002 18 T CB 0.001 68.858 68.868 -0.018 0.000 0.919 18 T HN 0.264 nan 8.240 nan 0.000 0.468 19 L N 1.639 122.914 121.223 0.086 0.000 2.349 19 L HA 0.814 5.153 4.340 -0.002 0.000 0.278 19 L C 0.068 177.049 176.870 0.185 0.000 0.996 19 L CA -0.887 54.006 54.840 0.089 0.000 0.825 19 L CB 1.596 43.669 42.059 0.024 0.000 1.243 19 L HN 0.461 nan 8.230 nan 0.000 0.412 20 T N 1.226 115.890 114.554 0.184 0.000 2.902 20 T HA 0.711 5.060 4.350 -0.002 0.000 0.283 20 T C -0.319 174.453 174.700 0.120 0.000 1.009 20 T CA 0.012 62.255 62.100 0.237 0.000 1.051 20 T CB 1.788 70.865 68.868 0.348 0.000 0.999 20 T HN 0.948 nan 8.240 nan 0.000 0.474 21 T N 1.928 116.543 114.554 0.102 0.000 2.739 21 T HA 0.596 4.945 4.350 -0.002 0.000 0.303 21 T C -1.971 172.752 174.700 0.038 0.000 1.389 21 T CA -0.863 61.265 62.100 0.047 0.000 1.001 21 T CB 1.270 70.137 68.868 -0.001 0.000 1.436 21 T HN 0.692 nan 8.240 nan 0.000 0.500 22 K N 1.113 121.525 120.400 0.021 0.000 2.316 22 K HA 0.752 5.071 4.320 -0.002 0.000 0.251 22 K C -0.170 176.444 176.600 0.024 0.000 0.934 22 K CA -0.865 55.432 56.287 0.017 0.000 0.802 22 K CB 1.727 34.231 32.500 0.007 0.000 1.171 22 K HN 0.819 nan 8.250 nan 0.000 0.426 23 G N 1.491 110.311 108.800 0.033 0.000 2.574 23 G HA2 0.519 4.478 3.960 -0.002 0.000 0.299 23 G HA3 0.519 4.478 3.960 -0.002 0.000 0.299 23 G C -1.169 173.749 174.900 0.029 0.000 1.298 23 G CA -0.824 44.298 45.100 0.036 0.000 0.952 23 G HN 0.291 nan 8.290 nan 0.000 0.477 24 K N 0.526 120.942 120.400 0.026 0.000 2.237 24 K HA 0.319 4.638 4.320 -0.002 0.000 0.270 24 K C 0.635 177.251 176.600 0.026 0.000 1.015 24 K CA -0.447 55.853 56.287 0.022 0.000 0.949 24 K CB 1.001 33.512 32.500 0.018 0.000 0.976 24 K HN 0.201 nan 8.250 nan 0.000 0.472 25 I N 2.221 122.804 120.570 0.020 0.000 2.710 25 I HA -0.034 4.135 4.170 -0.002 0.000 0.286 25 I C 1.585 177.715 176.117 0.021 0.000 1.181 25 I CA 1.269 62.581 61.300 0.020 0.000 1.430 25 I CB -0.067 37.942 38.000 0.014 0.000 1.367 25 I HN 0.991 nan 8.210 nan 0.000 0.577 26 G N 5.285 114.099 108.800 0.024 0.000 2.241 26 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.244 26 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.244 26 G C 0.064 174.983 174.900 0.031 0.000 0.998 26 G CA -0.205 44.908 45.100 0.023 0.000 0.621 26 G HN 0.544 nan 8.290 nan 0.000 0.519 27 D N 1.339 121.762 120.400 0.039 0.000 2.345 27 D HA 0.531 5.170 4.640 -0.002 0.000 0.247 27 D C 1.006 177.347 176.300 0.069 0.000 1.108 27 D CA 0.668 54.698 54.000 0.049 0.000 0.894 27 D CB 1.358 42.188 40.800 0.050 0.000 1.203 27 D HN 0.544 nan 8.370 nan 0.000 0.430 28 S N 1.156 116.902 115.700 0.078 0.000 2.617 28 S HA 0.185 4.654 4.470 -0.002 0.000 0.269 28 S C 1.342 176.031 174.600 0.150 0.000 1.292 28 S CA -0.781 57.483 58.200 0.105 0.000 1.010 28 S CB 0.691 63.949 63.200 0.097 0.000 0.944 28 S HN 0.466 nan 8.310 nan 0.000 0.536 29 L N 0.710 122.055 121.223 0.204 0.000 2.265 29 L HA -0.084 4.255 4.340 -0.002 0.000 0.215 29 L C 2.308 179.359 176.870 0.302 0.000 1.117 29 L CA 0.691 55.701 54.840 0.284 0.000 0.782 29 L CB -0.586 41.677 42.059 0.340 0.000 0.914 29 L HN 0.720 nan 8.230 nan 0.000 0.441 30 L N -0.221 121.170 121.223 0.280 0.000 2.027 30 L HA -0.185 4.154 4.340 -0.002 0.000 0.206 30 L C 2.011 178.985 176.870 0.174 0.000 1.074 30 L CA 1.870 56.892 54.840 0.303 0.000 0.745 30 L CB -0.666 41.519 42.059 0.209 0.000 0.898 30 L HN 0.160 nan 8.230 nan 0.000 0.433 31 D N -0.524 119.949 120.400 0.122 0.000 2.133 31 D HA -0.185 4.454 4.640 -0.002 0.000 0.195 31 D C 2.340 178.668 176.300 0.046 0.000 0.997 31 D CA 1.719 55.763 54.000 0.073 0.000 0.840 31 D CB -0.402 40.436 40.800 0.063 0.000 0.947 31 D HN 0.298 nan 8.370 nan 0.000 0.452 32 V N 0.688 120.639 119.914 0.062 0.000 2.287 32 V HA -0.226 3.893 4.120 -0.002 0.000 0.248 32 V C 2.685 178.712 176.094 -0.112 0.000 1.053 32 V CA 1.191 63.501 62.300 0.016 0.000 1.027 32 V CB -0.575 31.319 31.823 0.119 0.000 0.646 32 V HN 0.068 nan 8.190 nan 0.000 0.447 33 V N -0.373 119.441 119.914 -0.166 0.000 2.295 33 V HA -0.212 3.907 4.120 -0.002 0.000 0.246 33 V C 2.354 178.353 176.094 -0.159 0.000 1.049 33 V CA 1.876 63.984 62.300 -0.320 0.000 1.024 33 V CB -0.489 31.077 31.823 -0.428 0.000 0.648 33 V HN 0.384 nan 8.190 nan 0.000 0.447 34 V N -0.356 119.533 119.914 -0.042 0.000 2.216 34 V HA -0.343 3.776 4.120 -0.002 0.000 0.243 34 V C 2.445 178.521 176.094 -0.029 0.000 1.044 34 V CA 2.332 64.626 62.300 -0.010 0.000 0.995 34 V CB -0.920 30.923 31.823 0.033 0.000 0.633 34 V HN 0.515 nan 8.190 nan 0.000 0.446 35 Q N 0.291 120.080 119.800 -0.019 0.000 2.096 35 Q HA -0.276 4.063 4.340 -0.002 0.000 0.208 35 Q C 1.884 177.861 176.000 -0.038 0.000 0.993 35 Q CA 2.349 58.141 55.803 -0.020 0.000 0.862 35 Q CB -0.394 28.338 28.738 -0.009 0.000 0.915 35 Q HN 0.730 nan 8.270 nan 0.000 0.416 36 N N 0.349 119.011 118.700 -0.064 0.000 2.461 36 N HA -0.008 4.731 4.740 -0.002 0.000 0.188 36 N C -0.590 174.864 175.510 -0.094 0.000 1.134 36 N CA -0.216 52.787 53.050 -0.079 0.000 0.878 36 N CB 0.179 38.603 38.487 -0.105 0.000 0.972 36 N HN 0.186 nan 8.380 nan 0.000 0.456 37 N N 1.200 119.845 118.700 -0.092 0.000 2.696 37 N HA -0.160 4.579 4.740 -0.002 0.000 0.256 37 N C -1.129 174.308 175.510 -0.123 0.000 1.031 37 N CA 0.519 53.516 53.050 -0.087 0.000 0.730 37 N CB -0.838 37.616 38.487 -0.055 0.000 0.894 37 N HN 0.155 nan 8.380 nan 0.000 0.544 38 L N 0.842 121.946 121.223 -0.197 0.000 2.426 38 L HA 0.099 4.438 4.340 -0.002 0.000 0.271 38 L C 1.428 178.187 176.870 -0.185 0.000 1.169 38 L CA 0.413 55.103 54.840 -0.250 0.000 0.836 38 L CB 0.406 42.188 42.059 -0.461 0.000 1.112 38 L HN 0.092 nan 8.230 nan 0.000 0.465 39 D N 4.056 124.371 120.400 -0.142 0.000 2.671 39 D HA 0.146 4.785 4.640 -0.002 0.000 0.228 39 D C -0.422 175.825 176.300 -0.088 0.000 1.102 39 D CA 0.227 54.174 54.000 -0.089 0.000 1.044 39 D CB -0.221 40.543 40.800 -0.060 0.000 1.113 39 D HN 0.284 nan 8.370 nan 0.000 0.480 40 I N 1.410 121.915 120.570 -0.108 0.000 2.464 40 I HA 0.082 4.251 4.170 -0.002 0.000 0.277 40 I C 0.596 176.738 176.117 0.042 0.000 1.040 40 I CA -0.838 60.418 61.300 -0.073 0.000 1.153 40 I CB 1.275 39.126 38.000 -0.248 0.000 1.274 40 I HN -0.085 nan 8.210 nan 0.000 0.469 41 D N 4.979 125.415 120.400 0.061 0.000 2.515 41 D HA -0.073 4.566 4.640 -0.002 0.000 0.232 41 D C 1.328 177.715 176.300 0.144 0.000 1.157 41 D CA 1.572 55.624 54.000 0.086 0.000 0.871 41 D CB 1.081 41.920 40.800 0.067 0.000 1.200 41 D HN 0.881 nan 8.370 nan 0.000 0.466 42 G N 3.170 112.042 108.800 0.120 0.000 2.402 42 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.300 42 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.300 42 G C 0.202 175.194 174.900 0.153 0.000 0.987 42 G CA 0.477 45.648 45.100 0.119 0.000 0.881 42 G HN 0.456 nan 8.290 nan 0.000 0.512 43 F N 0.484 120.451 119.950 0.029 0.000 2.405 43 F HA 0.513 5.039 4.527 -0.002 0.000 0.355 43 F C 1.114 176.928 175.800 0.024 0.000 1.121 43 F CA 0.157 58.174 58.000 0.029 0.000 1.112 43 F CB 1.239 40.250 39.000 0.019 0.000 1.126 43 F HN 0.734 nan 8.300 nan 0.000 0.481 44 G N 3.884 112.546 108.800 -0.229 0.000 2.130 44 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.216 44 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.216 44 G C 0.981 175.862 174.900 -0.033 0.000 0.999 44 G CA 0.207 45.251 45.100 -0.094 0.000 0.686 44 G HN 1.294 nan 8.290 nan 0.000 0.515 45 A N 0.196 122.991 122.820 -0.042 0.000 1.883 45 A HA -0.261 4.058 4.320 -0.002 0.000 0.222 45 A C 2.917 180.494 177.584 -0.011 0.000 1.339 45 A CA 3.278 55.308 52.037 -0.012 0.000 0.692 45 A CB -1.448 17.544 19.000 -0.014 0.000 0.845 45 A HN 2.097 nan 8.150 nan 0.000 0.467 46 C N -1.204 118.081 119.300 -0.025 0.000 2.511 46 C HA 0.361 4.819 4.460 -0.002 0.000 0.277 46 C C 0.772 175.756 174.990 -0.009 0.000 1.451 46 C CA 0.458 59.467 59.018 -0.016 0.000 1.735 46 C CB -2.076 25.651 27.740 -0.022 0.000 1.704 46 C HN 0.669 nan 8.230 nan 0.000 0.571 47 E N 0.231 120.427 120.200 -0.006 0.000 2.271 47 E HA -0.123 4.225 4.350 -0.002 0.000 0.223 47 E C 1.010 177.616 176.600 0.009 0.000 1.223 47 E CA 0.604 57.010 56.400 0.009 0.000 0.704 47 E CB -1.694 28.015 29.700 0.015 0.000 1.194 47 E HN 1.386 nan 8.360 nan 0.000 0.375 48 G N 0.234 109.034 108.800 -0.000 0.000 2.221 48 G HA2 -0.382 3.577 3.960 -0.002 0.000 0.265 48 G HA3 -0.382 3.577 3.960 -0.002 0.000 0.265 48 G C 0.536 175.436 174.900 -0.000 0.000 1.041 48 G CA 0.942 46.045 45.100 0.004 0.000 0.807 48 G HN 0.750 nan 8.290 nan 0.000 0.502 49 T N -2.221 112.329 114.554 -0.007 0.000 3.134 49 T HA 0.521 4.870 4.350 -0.002 0.000 0.260 49 T C 1.239 175.931 174.700 -0.013 0.000 1.027 49 T CA 0.409 62.505 62.100 -0.007 0.000 0.913 49 T CB 0.090 68.955 68.868 -0.005 0.000 1.046 49 T HN 1.239 nan 8.240 nan 0.000 0.553 50 L N -0.120 121.092 121.223 -0.019 0.000 3.634 50 L HA -0.220 4.118 4.340 -0.002 0.000 0.423 50 L C 1.012 177.868 176.870 -0.024 0.000 1.253 50 L CA 0.424 55.249 54.840 -0.024 0.000 0.885 50 L CB -1.677 40.370 42.059 -0.020 0.000 1.789 50 L HN 0.570 nan 8.230 nan 0.000 0.904 51 A N -0.777 122.028 122.820 -0.025 0.000 2.631 51 A HA 0.593 4.912 4.320 -0.002 0.000 0.294 51 A C 0.356 177.925 177.584 -0.025 0.000 1.156 51 A CA 0.420 52.445 52.037 -0.021 0.000 0.963 51 A CB 0.210 19.202 19.000 -0.014 0.000 1.202 51 A HN 0.768 nan 8.150 nan 0.000 0.523 52 C N -4.014 115.263 119.300 -0.037 0.000 3.253 52 C HA 0.753 5.212 4.460 -0.002 0.000 0.362 52 C C 0.511 175.460 174.990 -0.068 0.000 1.487 52 C CA 0.339 59.330 59.018 -0.044 0.000 1.179 52 C CB 0.982 28.694 27.740 -0.047 0.000 1.660 52 C HN 0.160 nan 8.230 nan 0.000 0.438 53 S N -0.635 115.016 115.700 -0.081 0.000 2.733 53 S HA 0.077 4.546 4.470 -0.002 0.000 0.247 53 S C 1.335 175.847 174.600 -0.146 0.000 1.043 53 S CA 0.702 58.835 58.200 -0.112 0.000 1.066 53 S CB 0.275 63.406 63.200 -0.115 0.000 1.045 53 S HN 1.216 nan 8.310 nan 0.000 0.586 54 T N -0.095 114.363 114.554 -0.160 0.000 3.052 54 T HA -0.139 4.210 4.350 -0.002 0.000 0.270 54 T C 1.662 176.032 174.700 -0.549 0.000 1.147 54 T CA 1.212 63.178 62.100 -0.223 0.000 1.089 54 T CB -1.142 67.633 68.868 -0.155 0.000 0.875 54 T HN 0.651 nan 8.240 nan 0.000 0.541 55 C N 0.071 119.046 119.300 -0.541 0.000 2.780 55 C HA 0.403 4.862 4.460 -0.002 0.000 0.287 55 C C 1.088 175.941 174.990 -0.227 0.000 1.288 55 C CA -1.637 56.855 59.018 -0.878 0.000 1.713 55 C CB -2.468 24.973 27.740 -0.497 0.000 1.955 55 C HN 0.684 nan 8.230 nan 0.000 0.613 56 H N 1.116 120.064 119.070 -0.203 0.000 3.094 56 H HA 0.329 4.884 4.556 -0.001 0.000 0.320 56 H C -1.030 174.364 175.328 0.110 0.000 1.000 56 H CA 0.150 56.175 56.048 -0.039 0.000 1.413 56 H CB 0.275 29.956 29.762 -0.135 0.000 1.405 56 H HN 0.342 nan 8.280 nan 0.000 0.586 57 L N 5.872 127.348 121.223 0.421 0.000 2.422 57 L HA 0.307 4.646 4.340 -0.002 0.000 0.264 57 L C -1.051 175.947 176.870 0.212 0.000 0.984 57 L CA -0.603 54.346 54.840 0.182 0.000 0.819 57 L CB 1.852 44.004 42.059 0.154 0.000 1.330 57 L HN 0.553 nan 8.230 nan 0.000 0.410 58 I N 3.342 123.879 120.570 -0.056 0.000 2.336 58 I HA 0.467 4.636 4.170 -0.002 0.000 0.292 58 I C -0.443 175.627 176.117 -0.079 0.000 0.991 58 I CA 0.124 61.442 61.300 0.030 0.000 1.227 58 I CB 0.745 38.710 38.000 -0.059 0.000 1.366 58 I HN 0.213 nan 8.210 nan 0.000 0.466 59 F N 3.380 123.316 119.950 -0.023 0.000 2.557 59 F HA 0.499 5.026 4.527 -0.001 0.000 0.336 59 F C 0.825 176.603 175.800 -0.035 0.000 1.058 59 F CA -0.968 57.026 58.000 -0.011 0.000 0.988 59 F CB 0.708 39.761 39.000 0.088 0.000 1.275 59 F HN 0.296 nan 8.300 nan 0.000 0.488 60 E N 0.913 121.207 120.200 0.157 0.000 2.354 60 E HA 0.013 4.361 4.350 -0.002 0.000 0.269 60 E C 0.769 177.422 176.600 0.090 0.000 1.036 60 E CA -0.108 56.351 56.400 0.097 0.000 0.876 60 E CB 1.078 30.840 29.700 0.103 0.000 1.009 60 E HN 0.540 nan 8.360 nan 0.000 0.416 61 Q N 2.313 122.199 119.800 0.144 0.000 2.045 61 Q HA -0.223 4.116 4.340 -0.002 0.000 0.206 61 Q C 1.902 177.999 176.000 0.162 0.000 0.991 61 Q CA 1.783 57.685 55.803 0.165 0.000 0.851 61 Q CB -0.384 28.441 28.738 0.144 0.000 0.911 61 Q HN 0.665 nan 8.270 nan 0.000 0.418 62 H N -1.068 118.067 119.070 0.108 0.000 2.492 62 H HA -0.089 4.466 4.556 -0.002 0.000 0.296 62 H C 1.948 177.328 175.328 0.086 0.000 1.095 62 H CA 1.336 57.434 56.048 0.083 0.000 1.281 62 H CB -0.410 29.389 29.762 0.060 0.000 1.374 62 H HN 0.294 nan 8.280 nan 0.000 0.545 63 I N -0.508 119.828 120.570 -0.390 0.000 2.681 63 I HA -0.100 4.069 4.170 -0.002 0.000 0.247 63 I C 2.456 178.522 176.117 -0.086 0.000 1.091 63 I CA 0.503 61.672 61.300 -0.218 0.000 1.442 63 I CB -0.386 37.484 38.000 -0.215 0.000 1.219 63 I HN 0.042 nan 8.210 nan 0.000 0.451 64 F N 2.447 122.299 119.950 -0.162 0.000 2.111 64 F HA -0.362 4.165 4.527 -0.001 0.000 0.300 64 F C 2.441 178.144 175.800 -0.162 0.000 1.088 64 F CA 2.357 60.222 58.000 -0.225 0.000 1.243 64 F CB -0.343 38.594 39.000 -0.104 0.000 0.996 64 F HN 0.119 nan 8.300 nan 0.000 0.483 65 E N 0.855 121.045 120.200 -0.016 0.000 2.267 65 E HA -0.256 4.093 4.350 -0.002 0.000 0.197 65 E C 0.768 177.268 176.600 -0.166 0.000 0.998 65 E CA 1.388 57.743 56.400 -0.075 0.000 0.830 65 E CB -0.238 29.500 29.700 0.064 0.000 0.751 65 E HN 0.635 nan 8.360 nan 0.000 0.491 66 K N 0.002 120.303 120.400 -0.165 0.000 3.135 66 K HA 0.245 4.564 4.320 -0.002 0.000 0.210 66 K C -0.702 175.789 176.600 -0.182 0.000 1.176 66 K CA -0.485 55.718 56.287 -0.140 0.000 1.064 66 K CB 0.533 32.992 32.500 -0.068 0.000 1.009 66 K HN -0.109 nan 8.250 nan 0.000 0.472 67 L N 1.344 122.396 121.223 -0.285 0.000 2.376 67 L HA 0.334 4.673 4.340 -0.002 0.000 0.267 67 L C 0.060 176.795 176.870 -0.225 0.000 1.035 67 L CA -0.605 54.066 54.840 -0.283 0.000 0.800 67 L CB 1.182 42.980 42.059 -0.435 0.000 1.290 67 L HN 0.213 nan 8.230 nan 0.000 0.462 68 E N 0.638 120.731 120.200 -0.178 0.000 2.442 68 E HA 0.329 4.678 4.350 -0.002 0.000 0.262 68 E C -0.146 176.365 176.600 -0.148 0.000 1.004 68 E CA 0.080 56.401 56.400 -0.132 0.000 0.928 68 E CB 0.121 29.763 29.700 -0.096 0.000 0.937 68 E HN 0.603 nan 8.360 nan 0.000 0.446 69 A N 3.044 125.795 122.820 -0.116 0.000 2.580 69 A HA 0.032 4.351 4.320 -0.002 0.000 0.244 69 A C -0.252 177.270 177.584 -0.104 0.000 1.045 69 A CA -0.217 51.755 52.037 -0.108 0.000 0.761 69 A CB -0.520 18.435 19.000 -0.076 0.000 0.962 69 A HN 0.484 nan 8.150 nan 0.000 0.512 70 I N 3.140 123.642 120.570 -0.112 0.000 2.505 70 I HA 0.152 4.320 4.170 -0.002 0.000 0.287 70 I C 1.317 177.399 176.117 -0.059 0.000 1.104 70 I CA 0.635 61.881 61.300 -0.090 0.000 1.387 70 I CB 0.204 38.154 38.000 -0.083 0.000 1.404 70 I HN 0.661 nan 8.210 nan 0.000 0.528 71 T N 0.348 114.872 114.554 -0.050 0.000 2.897 71 T HA 0.239 4.588 4.350 -0.002 0.000 0.294 71 T C 0.719 175.400 174.700 -0.031 0.000 1.004 71 T CA -0.708 61.370 62.100 -0.037 0.000 1.106 71 T CB 0.931 69.779 68.868 -0.033 0.000 0.949 71 T HN 0.575 nan 8.240 nan 0.000 0.520 72 D N 1.005 121.390 120.400 -0.026 0.000 2.203 72 D HA -0.157 4.482 4.640 -0.002 0.000 0.199 72 D C 1.946 178.232 176.300 -0.022 0.000 0.997 72 D CA 1.234 55.221 54.000 -0.022 0.000 0.863 72 D CB 0.039 40.828 40.800 -0.018 0.000 0.928 72 D HN 0.669 nan 8.370 nan 0.000 0.458 73 E N 0.894 121.081 120.200 -0.022 0.000 2.038 73 E HA -0.244 4.105 4.350 -0.002 0.000 0.195 73 E C 2.019 178.604 176.600 -0.025 0.000 1.000 73 E CA 1.003 57.391 56.400 -0.022 0.000 0.803 73 E CB -0.545 29.143 29.700 -0.020 0.000 0.750 73 E HN 0.515 nan 8.360 nan 0.000 0.448 74 E N 0.609 120.792 120.200 -0.028 0.000 2.072 74 E HA -0.139 4.210 4.350 -0.002 0.000 0.191 74 E C 2.035 178.614 176.600 -0.036 0.000 0.985 74 E CA 0.554 56.934 56.400 -0.032 0.000 0.801 74 E CB 0.081 29.761 29.700 -0.033 0.000 0.750 74 E HN 0.131 nan 8.360 nan 0.000 0.452 75 N N 1.089 119.770 118.700 -0.031 0.000 2.069 75 N HA -0.151 4.588 4.740 -0.002 0.000 0.191 75 N C 1.206 176.697 175.510 -0.032 0.000 1.031 75 N CA 1.337 54.369 53.050 -0.029 0.000 0.852 75 N CB -0.213 38.261 38.487 -0.022 0.000 1.018 75 N HN 0.244 nan 8.380 nan 0.000 0.423 76 D N 0.064 120.448 120.400 -0.027 0.000 2.350 76 D HA -0.110 4.529 4.640 -0.002 0.000 0.216 76 D C 1.571 177.853 176.300 -0.030 0.000 0.968 76 D CA 0.551 54.536 54.000 -0.025 0.000 0.894 76 D CB 0.140 40.928 40.800 -0.020 0.000 0.909 76 D HN 0.266 nan 8.370 nan 0.000 0.520 77 M N -0.275 119.301 119.600 -0.039 0.000 2.730 77 M HA 0.092 4.571 4.480 -0.002 0.000 0.258 77 M C 1.426 177.682 176.300 -0.073 0.000 1.279 77 M CA 0.283 55.554 55.300 -0.048 0.000 1.183 77 M CB 0.182 32.755 32.600 -0.046 0.000 1.291 77 M HN -0.093 nan 8.290 nan 0.000 0.518 78 L N 0.461 121.632 121.223 -0.085 0.000 2.201 78 L HA -0.068 4.271 4.340 -0.002 0.000 0.212 78 L C 1.030 177.817 176.870 -0.140 0.000 1.105 78 L CA 1.842 56.598 54.840 -0.140 0.000 0.775 78 L CB -0.803 41.185 42.059 -0.119 0.000 0.913 78 L HN 0.217 nan 8.230 nan 0.000 0.440 79 D N -0.550 119.801 120.400 -0.081 0.000 2.310 79 D HA -0.088 4.550 4.640 -0.002 0.000 0.212 79 D C 1.893 178.164 176.300 -0.047 0.000 0.965 79 D CA 1.015 54.980 54.000 -0.057 0.000 0.879 79 D CB -0.010 40.770 40.800 -0.032 0.000 0.921 79 D HN 0.387 nan 8.370 nan 0.000 0.510 80 L N -0.047 121.145 121.223 -0.052 0.000 2.592 80 L HA 0.280 4.619 4.340 -0.002 0.000 0.227 80 L C 0.796 177.648 176.870 -0.029 0.000 1.127 80 L CA -0.343 54.481 54.840 -0.025 0.000 0.884 80 L CB 0.030 42.078 42.059 -0.018 0.000 1.065 80 L HN -0.133 nan 8.230 nan 0.000 0.457 81 A N 0.281 123.042 122.820 -0.097 0.000 2.328 81 A HA 0.385 4.704 4.320 -0.002 0.000 0.284 81 A C -0.492 177.063 177.584 -0.048 0.000 1.160 81 A CA -0.403 51.543 52.037 -0.153 0.000 0.818 81 A CB -0.064 18.727 19.000 -0.348 0.000 1.087 81 A HN 0.288 nan 8.150 nan 0.000 0.504 82 Y N 0.495 120.852 120.300 0.095 0.000 2.326 82 Y HA 0.488 5.037 4.550 -0.002 0.000 0.333 82 Y C 1.023 177.013 175.900 0.151 0.000 1.240 82 Y CA -1.140 57.015 58.100 0.093 0.000 1.365 82 Y CB 0.173 38.673 38.460 0.066 0.000 1.289 82 Y HN 1.535 nan 8.280 nan 0.000 0.548 83 G N 2.333 111.337 108.800 0.341 0.000 2.314 83 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.292 83 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.292 83 G C -0.639 174.408 174.900 0.245 0.000 1.059 83 G CA 0.088 45.341 45.100 0.254 0.000 0.982 83 G HN 0.875 nan 8.290 nan 0.000 0.505 84 L N 0.642 121.992 121.223 0.212 0.000 2.466 84 L HA 0.851 5.190 4.340 -0.002 0.000 0.257 84 L C 1.151 178.094 176.870 0.121 0.000 1.189 84 L CA 0.990 55.952 54.840 0.204 0.000 0.813 84 L CB 1.284 43.360 42.059 0.028 0.000 1.118 84 L HN 0.750 nan 8.230 nan 0.000 0.471 85 T N -2.141 112.469 114.554 0.093 0.000 2.618 85 T HA 0.419 4.768 4.350 -0.002 0.000 0.286 85 T C -0.299 174.362 174.700 -0.066 0.000 1.027 85 T CA -0.508 61.597 62.100 0.009 0.000 1.063 85 T CB 0.790 69.653 68.868 -0.009 0.000 1.440 85 T HN 0.424 nan 8.240 nan 0.000 0.505 86 D N -0.206 120.107 120.400 -0.146 0.000 2.388 86 D HA 0.304 4.943 4.640 -0.002 0.000 0.221 86 D C 0.556 176.449 176.300 -0.678 0.000 1.133 86 D CA -0.015 53.846 54.000 -0.232 0.000 0.831 86 D CB 0.149 40.869 40.800 -0.133 0.000 0.962 86 D HN 0.421 nan 8.370 nan 0.000 0.502 87 R N -0.421 119.639 120.500 -0.733 0.000 2.599 87 R HA 0.251 4.590 4.340 -0.002 0.000 0.451 87 R C -0.369 175.691 176.300 -0.400 0.000 0.988 87 R CA -0.173 55.141 56.100 -1.310 0.000 1.085 87 R CB 0.932 30.893 30.300 -0.566 0.000 1.452 87 R HN -0.152 nan 8.270 nan 0.000 0.596 88 S N 0.815 116.445 115.700 -0.116 0.000 2.617 88 S HA 0.610 5.079 4.470 -0.002 0.000 0.283 88 S C -0.185 174.609 174.600 0.323 0.000 1.189 88 S CA -0.697 57.663 58.200 0.267 0.000 1.036 88 S CB 1.434 64.773 63.200 0.232 0.000 1.014 88 S HN 0.140 nan 8.310 nan 0.000 0.522 89 R N 0.766 121.475 120.500 0.348 0.000 2.690 89 R HA 0.312 4.651 4.340 -0.002 0.000 0.269 89 R C -1.826 174.605 176.300 0.219 0.000 1.037 89 R CA -0.809 55.411 56.100 0.199 0.000 0.877 89 R CB 0.515 30.851 30.300 0.059 0.000 1.255 89 R HN 0.427 nan 8.270 nan 0.000 0.467 90 L N 2.267 123.551 121.223 0.102 0.000 2.295 90 L HA 0.208 4.547 4.340 -0.002 0.000 0.288 90 L C 1.778 178.731 176.870 0.137 0.000 1.079 90 L CA 0.643 55.532 54.840 0.081 0.000 0.830 90 L CB 0.332 42.394 42.059 0.004 0.000 1.200 90 L HN 0.996 nan 8.230 nan 0.000 0.438 91 G N 3.249 112.180 108.800 0.218 0.000 2.550 91 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.222 91 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.222 91 G C 1.518 176.547 174.900 0.216 0.000 1.113 91 G CA 1.294 46.579 45.100 0.307 0.000 0.748 91 G HN 0.850 nan 8.290 nan 0.000 0.585 92 C N -1.258 118.115 119.300 0.122 0.000 2.472 92 C HA 0.225 4.684 4.460 -0.002 0.000 0.278 92 C C 2.182 177.212 174.990 0.066 0.000 1.447 92 C CA 0.450 59.522 59.018 0.089 0.000 1.773 92 C CB -0.322 27.441 27.740 0.038 0.000 1.793 92 C HN 0.355 nan 8.230 nan 0.000 0.544 93 Q N 0.579 120.414 119.800 0.059 0.000 2.356 93 Q HA 0.349 4.688 4.340 -0.002 0.000 0.205 93 Q C 0.379 176.395 176.000 0.028 0.000 0.901 93 Q CA 0.404 56.224 55.803 0.029 0.000 0.938 93 Q CB 0.323 29.064 28.738 0.004 0.000 1.081 93 Q HN 0.602 nan 8.270 nan 0.000 0.517 94 I N 1.360 121.972 120.570 0.070 0.000 2.291 94 I HA 0.142 4.311 4.170 -0.002 0.000 0.290 94 I C -0.128 176.041 176.117 0.086 0.000 1.050 94 I CA -0.769 60.570 61.300 0.065 0.000 1.245 94 I CB 0.359 38.436 38.000 0.129 0.000 1.405 94 I HN -0.065 nan 8.210 nan 0.000 0.478 95 C N 6.449 125.777 119.300 0.047 0.000 2.350 95 C HA 0.420 4.879 4.460 -0.002 0.000 0.348 95 C C 0.611 175.629 174.990 0.046 0.000 1.260 95 C CA -0.910 58.138 59.018 0.049 0.000 1.966 95 C CB 1.019 28.776 27.740 0.029 0.000 2.380 95 C HN 0.447 nan 8.230 nan 0.000 0.535 96 L N 3.814 125.071 121.223 0.056 0.000 2.490 96 L HA 0.303 4.642 4.340 -0.002 0.000 0.274 96 L C 0.921 177.808 176.870 0.028 0.000 1.201 96 L CA 1.227 56.095 54.840 0.048 0.000 0.869 96 L CB 0.238 42.328 42.059 0.051 0.000 1.123 96 L HN 0.995 nan 8.230 nan 0.000 0.484 97 T N -0.309 114.258 114.554 0.022 0.000 2.907 97 T HA 0.412 4.761 4.350 -0.002 0.000 0.290 97 T C 0.896 175.605 174.700 0.014 0.000 1.066 97 T CA -0.861 61.246 62.100 0.012 0.000 1.012 97 T CB 1.779 70.649 68.868 0.003 0.000 1.184 97 T HN 0.541 nan 8.240 nan 0.000 0.522 98 K N 0.388 120.795 120.400 0.011 0.000 2.209 98 K HA 0.027 4.346 4.320 -0.002 0.000 0.204 98 K C 2.261 178.872 176.600 0.018 0.000 1.048 98 K CA 1.193 57.487 56.287 0.013 0.000 0.940 98 K CB -0.446 32.060 32.500 0.011 0.000 0.729 98 K HN 0.688 nan 8.250 nan 0.000 0.451 99 A N 0.803 123.634 122.820 0.018 0.000 2.209 99 A HA -0.019 4.300 4.320 -0.002 0.000 0.212 99 A C 1.792 179.398 177.584 0.037 0.000 1.158 99 A CA 0.902 52.956 52.037 0.028 0.000 0.742 99 A CB -0.360 18.652 19.000 0.021 0.000 0.790 99 A HN 0.201 nan 8.150 nan 0.000 0.472 100 M N -0.424 119.193 119.600 0.028 0.000 2.428 100 M HA 0.060 4.539 4.480 -0.002 0.000 0.239 100 M C 0.038 176.347 176.300 0.015 0.000 1.121 100 M CA -0.196 55.121 55.300 0.029 0.000 1.019 100 M CB 0.054 32.675 32.600 0.035 0.000 1.485 100 M HN 0.202 nan 8.290 nan 0.000 0.484 101 D N 1.849 122.257 120.400 0.013 0.000 2.533 101 D HA -0.111 4.528 4.640 -0.002 0.000 0.236 101 D C 0.339 176.632 176.300 -0.010 0.000 1.137 101 D CA 1.127 55.124 54.000 -0.005 0.000 0.867 101 D CB 0.258 41.061 40.800 0.006 0.000 1.170 101 D HN 0.249 nan 8.370 nan 0.000 0.474 102 N N 0.847 119.502 118.700 -0.075 0.000 2.747 102 N HA -0.222 4.517 4.740 -0.002 0.000 0.249 102 N C -0.147 175.346 175.510 -0.028 0.000 1.107 102 N CA 1.157 54.141 53.050 -0.110 0.000 0.707 102 N CB -1.043 37.458 38.487 0.024 0.000 1.054 102 N HN 0.585 nan 8.380 nan 0.000 0.555 103 M N -2.400 117.161 119.600 -0.065 0.000 2.227 103 M HA 0.459 4.938 4.480 -0.002 0.000 0.316 103 M C -0.347 175.924 176.300 -0.047 0.000 1.144 103 M CA 0.085 55.381 55.300 -0.007 0.000 1.121 103 M CB 1.261 33.844 32.600 -0.028 0.000 1.440 103 M HN 0.017 nan 8.290 nan 0.000 0.473 104 T N 2.601 117.138 114.554 -0.029 0.000 2.864 104 T HA 0.545 4.894 4.350 -0.002 0.000 0.299 104 T C -0.512 174.045 174.700 -0.239 0.000 1.011 104 T CA -0.758 61.299 62.100 -0.071 0.000 0.975 104 T CB 1.028 69.915 68.868 0.033 0.000 0.962 104 T HN 0.635 nan 8.240 nan 0.000 0.448 105 V N 1.984 121.628 119.914 -0.450 0.000 2.630 105 V HA 0.774 4.893 4.120 -0.002 0.000 0.305 105 V C -0.166 175.715 176.094 -0.354 0.000 1.046 105 V CA -1.252 60.691 62.300 -0.596 0.000 0.934 105 V CB 1.731 32.983 31.823 -0.953 0.000 1.003 105 V HN 0.808 nan 8.190 nan 0.000 0.451 106 R N 2.780 123.122 120.500 -0.264 0.000 2.480 106 R HA 0.702 5.041 4.340 -0.002 0.000 0.306 106 R C -1.303 174.935 176.300 -0.104 0.000 0.958 106 R CA -0.621 55.400 56.100 -0.131 0.000 0.861 106 R CB 2.069 32.312 30.300 -0.094 0.000 1.171 106 R HN 0.768 nan 8.270 nan 0.000 0.445 107 V N 6.530 126.426 119.914 -0.030 0.000 2.572 107 V HA 0.179 4.298 4.120 -0.002 0.000 0.291 107 V C -1.893 174.172 176.094 -0.048 0.000 1.039 107 V CA -1.399 60.905 62.300 0.007 0.000 1.055 107 V CB 0.944 32.815 31.823 0.080 0.000 0.969 107 V HN 0.808 nan 8.190 nan 0.000 0.482 108 P HA 0.024 nan 4.420 nan 0.000 0.266 108 P C -0.524 176.820 177.300 0.072 0.000 1.193 108 P CA -0.022 62.998 63.100 -0.132 0.000 0.770 108 P CB 0.319 31.820 31.700 -0.331 0.000 0.836 109 D N 0.754 121.209 120.400 0.093 0.000 2.399 109 D HA 0.401 5.040 4.640 -0.002 0.000 0.241 109 D C -0.006 176.391 176.300 0.161 0.000 1.133 109 D CA 0.799 54.859 54.000 0.101 0.000 0.890 109 D CB 0.224 41.062 40.800 0.063 0.000 1.201 109 D HN 0.333 nan 8.370 nan 0.000 0.432 110 A N 1.151 124.020 122.820 0.081 0.000 2.547 110 A HA 0.483 4.802 4.320 -0.002 0.000 0.298 110 A C -0.353 177.224 177.584 -0.011 0.000 1.062 110 A CA -0.854 51.187 52.037 0.005 0.000 0.748 110 A CB 0.463 19.495 19.000 0.054 0.000 1.288 110 A HN 0.257 nan 8.150 nan 0.000 0.396 111 V N 0.000 119.886 119.914 -0.046 0.000 2.409 111 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 111 V CA 0.000 62.282 62.300 -0.030 0.000 1.235 111 V CB 0.000 31.801 31.823 -0.037 0.000 1.184 111 V HN 0.000 nan 8.190 nan 0.000 0.556