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 3gsd_1_A DATA FIRST_RESID 15 DATA SEQUENCE YSNAIVVLCT APDEASAQNL AAQVLGEKLA ACVTLLPGAT SLYYWEGKLE DATA SEQUENCE QEYEVQLLFK SNTDHQQALL TYIKQHHPYQ TPELLVLPVR DGDKDYLSWL DATA SEQUENCE NASLL 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 15 Y HA 0.000 nan 4.550 nan 0.000 0.201 15 Y C 0.000 175.918 175.900 0.030 0.000 1.272 15 Y CA 0.000 58.116 58.100 0.027 0.000 1.940 15 Y CB 0.000 38.475 38.460 0.026 0.000 1.050 16 S N 0.970 116.733 115.700 0.104 0.000 2.661 16 S HA 0.258 4.728 4.470 -0.000 0.000 0.265 16 S C 0.662 175.327 174.600 0.109 0.000 1.225 16 S CA 0.031 58.281 58.200 0.083 0.000 0.986 16 S CB 0.782 64.011 63.200 0.047 0.000 1.008 16 S HN 0.737 nan 8.310 nan 0.000 0.565 17 N N 0.152 118.902 118.700 0.083 0.000 2.280 17 N HA 0.175 4.915 4.740 -0.000 0.000 0.192 17 N C 0.328 175.885 175.510 0.078 0.000 1.109 17 N CA 0.160 53.258 53.050 0.080 0.000 0.855 17 N CB -0.675 37.849 38.487 0.061 0.000 0.974 17 N HN 0.745 nan 8.380 nan 0.000 0.482 18 A N 1.244 124.111 122.820 0.078 0.000 2.386 18 A HA 0.583 4.903 4.320 -0.000 0.000 0.248 18 A C 0.423 178.063 177.584 0.093 0.000 1.082 18 A CA -0.565 51.521 52.037 0.082 0.000 0.789 18 A CB 0.045 19.105 19.000 0.099 0.000 1.025 18 A HN 0.485 nan 8.150 nan 0.000 0.490 19 I N -2.018 118.609 120.570 0.096 0.000 2.994 19 I HA 0.755 4.925 4.170 -0.000 0.000 0.306 19 I C -1.293 174.892 176.117 0.114 0.000 1.195 19 I CA -1.144 60.217 61.300 0.100 0.000 1.001 19 I CB 2.275 40.331 38.000 0.092 0.000 1.244 19 I HN 0.253 nan 8.210 nan 0.000 0.437 20 V N 4.180 124.163 119.914 0.114 0.000 2.443 20 V HA 0.386 4.506 4.120 -0.000 0.000 0.293 20 V C -0.191 175.986 176.094 0.139 0.000 1.021 20 V CA -0.601 61.777 62.300 0.131 0.000 0.848 20 V CB 1.678 33.565 31.823 0.108 0.000 0.998 20 V HN 0.544 nan 8.190 nan 0.000 0.424 21 V N 6.491 126.518 119.914 0.188 0.000 2.370 21 V HA 0.433 4.553 4.120 -0.000 0.000 0.279 21 V C 0.102 176.344 176.094 0.247 0.000 1.029 21 V CA -0.455 61.952 62.300 0.178 0.000 0.870 21 V CB 1.513 33.410 31.823 0.123 0.000 0.984 21 V HN 0.618 nan 8.190 nan 0.000 0.451 22 L N 4.525 125.851 121.223 0.172 0.000 2.350 22 L HA 0.641 4.980 4.340 -0.000 0.000 0.275 22 L C -0.090 176.890 176.870 0.185 0.000 1.099 22 L CA -0.019 54.925 54.840 0.173 0.000 0.808 22 L CB 1.356 43.484 42.059 0.115 0.000 1.149 22 L HN 0.769 nan 8.230 nan 0.000 0.442 23 C N 1.784 121.221 119.300 0.229 0.000 3.285 23 C HA 0.729 5.189 4.460 -0.000 0.000 0.325 23 C C -0.195 174.935 174.990 0.234 0.000 1.304 23 C CA -0.245 58.916 59.018 0.237 0.000 1.319 23 C CB 1.889 29.846 27.740 0.362 0.000 1.640 23 C HN 0.957 nan 8.230 nan 0.000 0.477 24 T N 1.575 116.274 114.554 0.241 0.000 2.907 24 T HA 0.899 5.249 4.350 -0.000 0.000 0.292 24 T C -0.527 174.341 174.700 0.281 0.000 1.043 24 T CA -0.129 62.110 62.100 0.231 0.000 1.003 24 T CB 1.784 70.773 68.868 0.202 0.000 1.084 24 T HN 1.869 nan 8.240 nan 0.000 0.483 25 A N 2.366 125.262 122.820 0.126 0.000 2.454 25 A HA 0.853 5.173 4.320 -0.000 0.000 0.302 25 A C -2.170 175.391 177.584 -0.040 0.000 1.079 25 A CA -2.082 49.890 52.037 -0.108 0.000 0.731 25 A CB 1.408 20.312 19.000 -0.159 0.000 1.299 25 A HN 0.603 nan 8.150 nan 0.000 0.413 26 P HA 0.016 nan 4.420 nan 0.000 0.221 26 P C -0.299 177.032 177.300 0.052 0.000 1.150 26 P CA 1.546 64.689 63.100 0.072 0.000 0.800 26 P CB -0.080 31.657 31.700 0.063 0.000 0.787 27 D N -2.891 117.499 120.400 -0.015 0.000 2.665 27 D HA 0.113 4.753 4.640 -0.000 0.000 0.287 27 D C 0.647 176.928 176.300 -0.032 0.000 1.266 27 D CA -0.827 53.169 54.000 -0.008 0.000 0.830 27 D CB 0.287 41.083 40.800 -0.007 0.000 1.356 27 D HN -0.244 nan 8.370 nan 0.000 0.437 28 E N -0.278 119.906 120.200 -0.028 0.000 2.106 28 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 28 E C 1.898 178.474 176.600 -0.040 0.000 0.984 28 E CA 1.313 57.693 56.400 -0.034 0.000 0.806 28 E CB -0.149 29.532 29.700 -0.032 0.000 0.750 28 E HN 0.516 nan 8.360 nan 0.000 0.458 29 A N 1.617 124.415 122.820 -0.038 0.000 1.865 29 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 29 A C 2.389 179.944 177.584 -0.048 0.000 1.191 29 A CA 2.264 54.279 52.037 -0.036 0.000 0.623 29 A CB -0.770 18.212 19.000 -0.030 0.000 0.826 29 A HN 0.353 nan 8.150 nan 0.000 0.444 30 S N 0.069 115.727 115.700 -0.071 0.000 2.383 30 S HA 0.075 4.545 4.470 -0.000 0.000 0.227 30 S C 2.105 176.638 174.600 -0.111 0.000 1.026 30 S CA 1.330 59.465 58.200 -0.108 0.000 0.981 30 S CB -0.700 62.396 63.200 -0.173 0.000 0.818 30 S HN 0.924 nan 8.310 nan 0.000 0.472 31 A N 1.822 124.585 122.820 -0.095 0.000 1.877 31 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 31 A C 2.362 179.919 177.584 -0.045 0.000 1.186 31 A CA 1.649 53.645 52.037 -0.068 0.000 0.620 31 A CB -0.919 18.049 19.000 -0.054 0.000 0.822 31 A HN 0.654 nan 8.150 nan 0.000 0.443 32 Q N -0.422 119.353 119.800 -0.043 0.000 2.084 32 Q HA -0.164 4.175 4.340 -0.000 0.000 0.202 32 Q C 1.948 177.939 176.000 -0.014 0.000 0.978 32 Q CA 1.449 57.233 55.803 -0.032 0.000 0.844 32 Q CB -0.226 28.494 28.738 -0.030 0.000 0.898 32 Q HN 0.622 nan 8.270 nan 0.000 0.426 33 N N 0.754 119.447 118.700 -0.012 0.000 2.084 33 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 33 N C 1.714 177.247 175.510 0.038 0.000 1.030 33 N CA 0.866 53.920 53.050 0.007 0.000 0.849 33 N CB -0.373 38.114 38.487 -0.000 0.000 1.012 33 N HN 0.138 nan 8.380 nan 0.000 0.423 34 L N 1.062 122.312 121.223 0.045 0.000 2.046 34 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 34 L C 2.052 179.026 176.870 0.173 0.000 1.077 34 L CA 1.661 56.577 54.840 0.126 0.000 0.747 34 L CB -0.930 41.201 42.059 0.119 0.000 0.896 34 L HN 0.141 nan 8.230 nan 0.000 0.432 35 A N -0.431 122.451 122.820 0.104 0.000 1.902 35 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 35 A C 2.466 180.073 177.584 0.038 0.000 1.181 35 A CA 1.884 53.956 52.037 0.058 0.000 0.623 35 A CB -1.226 17.732 19.000 -0.071 0.000 0.818 35 A HN 0.591 nan 8.150 nan 0.000 0.443 36 A N -0.740 122.090 122.820 0.017 0.000 1.902 36 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 36 A C 2.143 179.717 177.584 -0.016 0.000 1.181 36 A CA 1.714 53.750 52.037 -0.001 0.000 0.623 36 A CB -0.604 18.396 19.000 0.000 0.000 0.818 36 A HN 0.660 nan 8.150 nan 0.000 0.443 37 Q N -0.578 119.225 119.800 0.005 0.000 2.020 37 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 37 Q C 2.183 178.038 176.000 -0.241 0.000 0.982 37 Q CA 1.735 57.513 55.803 -0.042 0.000 0.838 37 Q CB -0.425 28.373 28.738 0.101 0.000 0.899 37 Q HN 0.466 nan 8.270 nan 0.000 0.423 38 V N 1.231 121.034 119.914 -0.186 0.000 2.332 38 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 38 V C 2.202 178.182 176.094 -0.190 0.000 1.055 38 V CA 1.675 63.813 62.300 -0.271 0.000 1.038 38 V CB -0.499 31.366 31.823 0.070 0.000 0.651 38 V HN 0.331 nan 8.190 nan 0.000 0.450 39 L N 0.096 121.267 121.223 -0.087 0.000 2.056 39 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 39 L C 2.652 179.456 176.870 -0.110 0.000 1.078 39 L CA 1.626 56.417 54.840 -0.082 0.000 0.749 39 L CB -1.113 40.923 42.059 -0.039 0.000 0.901 39 L HN 0.452 nan 8.230 nan 0.000 0.433 40 G N -0.602 108.131 108.800 -0.111 0.000 2.422 40 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 40 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 40 G C 1.415 176.235 174.900 -0.134 0.000 1.146 40 G CA 0.380 45.419 45.100 -0.101 0.000 0.769 40 G HN 0.289 nan 8.290 nan 0.000 0.547 41 E N 0.412 120.481 120.200 -0.218 0.000 2.482 41 E HA 0.021 4.371 4.350 -0.000 0.000 0.196 41 E C 0.557 177.049 176.600 -0.180 0.000 1.047 41 E CA 0.173 56.433 56.400 -0.233 0.000 0.869 41 E CB -0.000 29.432 29.700 -0.446 0.000 0.836 41 E HN 0.469 nan 8.360 nan 0.000 0.520 42 K N -0.065 120.230 120.400 -0.175 0.000 3.117 42 K HA -0.180 4.140 4.320 -0.000 0.000 0.269 42 K C 0.671 177.144 176.600 -0.212 0.000 1.098 42 K CA 0.201 56.379 56.287 -0.181 0.000 0.785 42 K CB -1.825 30.581 32.500 -0.157 0.000 1.242 42 K HN 0.150 nan 8.250 nan 0.000 0.491 43 L N -0.787 120.324 121.223 -0.187 0.000 2.607 43 L HA 0.278 4.618 4.340 -0.000 0.000 0.228 43 L C 0.739 177.546 176.870 -0.106 0.000 1.123 43 L CA 0.211 54.969 54.840 -0.137 0.000 0.890 43 L CB 0.423 42.399 42.059 -0.137 0.000 1.103 43 L HN 0.378 nan 8.230 nan 0.000 0.468 44 A N -1.147 121.611 122.820 -0.104 0.000 2.606 44 A HA 0.746 5.066 4.320 -0.000 0.000 0.293 44 A C 0.180 177.691 177.584 -0.122 0.000 1.082 44 A CA 0.118 52.134 52.037 -0.035 0.000 0.685 44 A CB 1.231 20.344 19.000 0.188 0.000 1.284 44 A HN -0.039 nan 8.150 nan 0.000 0.408 45 A N -0.500 122.230 122.820 -0.149 0.000 1.997 45 A HA 0.462 4.782 4.320 -0.000 0.000 0.212 45 A C 0.852 178.413 177.584 -0.038 0.000 1.178 45 A CA 1.194 53.056 52.037 -0.292 0.000 0.698 45 A CB -0.477 18.188 19.000 -0.558 0.000 0.842 45 A HN 1.974 nan 8.150 nan 0.000 0.458 46 C N -0.785 118.566 119.300 0.085 0.000 2.891 46 C HA 0.610 5.070 4.460 -0.000 0.000 0.342 46 C C -1.660 173.351 174.990 0.036 0.000 1.126 46 C CA -0.599 58.511 59.018 0.152 0.000 1.322 46 C CB 0.974 28.904 27.740 0.316 0.000 1.763 46 C HN 0.271 nan 8.230 nan 0.000 0.491 47 V N 5.226 125.102 119.914 -0.063 0.000 2.444 47 V HA 0.551 4.671 4.120 -0.000 0.000 0.294 47 V C 0.162 176.136 176.094 -0.200 0.000 1.022 47 V CA -0.134 62.002 62.300 -0.275 0.000 0.850 47 V CB 1.915 33.454 31.823 -0.475 0.000 0.992 47 V HN 0.937 nan 8.190 nan 0.000 0.426 48 T N 6.408 120.849 114.554 -0.188 0.000 2.771 48 T HA 0.673 5.023 4.350 -0.000 0.000 0.281 48 T C -0.566 174.055 174.700 -0.131 0.000 0.982 48 T CA -0.360 61.672 62.100 -0.114 0.000 0.978 48 T CB 1.152 69.987 68.868 -0.055 0.000 0.930 48 T HN 0.220 nan 8.240 nan 0.000 0.447 49 L N 3.906 125.071 121.223 -0.098 0.000 2.307 49 L HA 0.521 4.861 4.340 -0.000 0.000 0.284 49 L C -0.292 176.555 176.870 -0.037 0.000 1.023 49 L CA -0.280 54.516 54.840 -0.073 0.000 0.810 49 L CB 1.143 43.159 42.059 -0.071 0.000 1.231 49 L HN 0.552 nan 8.230 nan 0.000 0.423 50 L N 5.860 127.073 121.223 -0.016 0.000 2.387 50 L HA 0.452 4.792 4.340 -0.000 0.000 0.259 50 L C -2.153 174.725 176.870 0.014 0.000 1.050 50 L CA -1.514 53.326 54.840 0.001 0.000 0.922 50 L CB 0.952 43.019 42.059 0.012 0.000 1.280 50 L HN 0.402 nan 8.230 nan 0.000 0.449 51 P HA 0.209 nan 4.420 nan 0.000 0.276 51 P C 0.785 178.098 177.300 0.022 0.000 1.261 51 P CA 0.109 63.215 63.100 0.010 0.000 0.800 51 P CB 1.193 32.886 31.700 -0.012 0.000 1.066 52 G N -1.124 107.693 108.800 0.028 0.000 2.153 52 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.252 52 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.252 52 G C 0.414 175.392 174.900 0.130 0.000 0.994 52 G CA 0.166 45.291 45.100 0.041 0.000 0.698 52 G HN 0.855 nan 8.290 nan 0.000 0.521 53 A N -0.759 122.143 122.820 0.137 0.000 2.313 53 A HA 0.805 5.125 4.320 -0.000 0.000 0.261 53 A C 0.549 178.248 177.584 0.192 0.000 1.090 53 A CA 0.876 52.996 52.037 0.139 0.000 0.807 53 A CB 0.795 19.858 19.000 0.104 0.000 1.055 53 A HN 0.754 nan 8.150 nan 0.000 0.492 54 T N 1.298 115.925 114.554 0.122 0.000 2.824 54 T HA 0.555 4.905 4.350 -0.000 0.000 0.282 54 T C -0.446 174.287 174.700 0.056 0.000 0.993 54 T CA -0.193 61.937 62.100 0.050 0.000 0.967 54 T CB 1.209 70.059 68.868 -0.030 0.000 0.960 54 T HN 0.550 nan 8.240 nan 0.000 0.441 55 S N 2.690 118.436 115.700 0.076 0.000 2.482 55 S HA 0.702 5.172 4.470 -0.000 0.000 0.303 55 S C -0.922 173.760 174.600 0.137 0.000 1.091 55 S CA -0.695 57.594 58.200 0.148 0.000 1.057 55 S CB 0.796 64.126 63.200 0.216 0.000 1.031 55 S HN 0.398 nan 8.310 nan 0.000 0.485 56 L N 3.911 125.203 121.223 0.115 0.000 2.346 56 L HA 0.763 5.103 4.340 -0.000 0.000 0.276 56 L C -0.819 176.119 176.870 0.113 0.000 1.006 56 L CA -0.494 54.319 54.840 -0.045 0.000 0.817 56 L CB 0.884 42.894 42.059 -0.081 0.000 1.272 56 L HN 0.805 nan 8.230 nan 0.000 0.421 57 Y N 0.143 120.405 120.300 -0.064 0.000 2.687 57 Y HA 0.529 5.079 4.550 -0.000 0.000 0.338 57 Y C -1.782 174.102 175.900 -0.026 0.000 1.189 57 Y CA -1.616 56.495 58.100 0.019 0.000 1.097 57 Y CB 0.463 38.963 38.460 0.067 0.000 1.342 57 Y HN 0.324 nan 8.280 nan 0.000 0.461 58 Y N 2.199 122.631 120.300 0.220 0.000 2.313 58 Y HA 0.313 4.863 4.550 -0.000 0.000 0.332 58 Y C -0.435 175.698 175.900 0.388 0.000 1.071 58 Y CA -0.335 57.867 58.100 0.170 0.000 1.169 58 Y CB 1.219 39.730 38.460 0.086 0.000 1.192 58 Y HN 0.722 nan 8.280 nan 0.000 0.487 59 W N 5.483 126.908 121.300 0.208 0.000 2.830 59 W HA 0.285 4.945 4.660 -0.000 0.000 0.335 59 W C -0.722 175.868 176.519 0.119 0.000 1.043 59 W CA -0.973 56.487 57.345 0.191 0.000 1.239 59 W CB 1.368 30.970 29.460 0.238 0.000 1.378 59 W HN 0.779 nan 8.180 nan 0.000 0.456 60 E N 3.266 123.230 120.200 -0.394 0.000 2.360 60 E HA -0.237 4.113 4.350 -0.000 0.000 0.238 60 E C 1.039 177.615 176.600 -0.039 0.000 1.186 60 E CA 1.128 57.375 56.400 -0.255 0.000 0.719 60 E CB -1.269 28.296 29.700 -0.226 0.000 1.236 60 E HN 0.983 nan 8.360 nan 0.000 0.386 61 G N -0.762 108.060 108.800 0.036 0.000 2.205 61 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.261 61 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.261 61 G C 0.140 175.187 174.900 0.246 0.000 0.980 61 G CA 0.720 45.884 45.100 0.107 0.000 0.632 61 G HN 0.125 nan 8.290 nan 0.000 0.533 62 K N -0.078 120.452 120.400 0.217 0.000 2.207 62 K HA 0.618 4.938 4.320 -0.000 0.000 0.255 62 K C -0.348 176.161 176.600 -0.151 0.000 0.941 62 K CA -1.190 55.159 56.287 0.103 0.000 0.825 62 K CB 2.220 34.743 32.500 0.038 0.000 1.119 62 K HN 0.272 nan 8.250 nan 0.000 0.430 63 L N 3.466 124.393 121.223 -0.494 0.000 2.385 63 L HA 0.127 4.467 4.340 -0.000 0.000 0.281 63 L C -0.115 176.442 176.870 -0.522 0.000 1.106 63 L CA 0.638 54.938 54.840 -0.900 0.000 0.856 63 L CB 0.133 41.659 42.059 -0.889 0.000 1.186 63 L HN 0.364 nan 8.230 nan 0.000 0.453 64 E N 4.549 124.373 120.200 -0.626 0.000 2.222 64 E HA 0.330 4.679 4.350 -0.000 0.000 0.272 64 E C -1.088 175.144 176.600 -0.612 0.000 0.982 64 E CA -0.445 55.597 56.400 -0.597 0.000 0.842 64 E CB 1.767 31.024 29.700 -0.739 0.000 1.144 64 E HN 0.606 nan 8.360 nan 0.000 0.397 65 Q N 1.971 121.534 119.800 -0.396 0.000 2.337 65 Q HA 0.213 4.553 4.340 -0.000 0.000 0.260 65 Q C -1.210 174.634 176.000 -0.260 0.000 0.982 65 Q CA -0.384 55.239 55.803 -0.301 0.000 0.734 65 Q CB 0.982 29.572 28.738 -0.246 0.000 1.272 65 Q HN 0.298 nan 8.270 nan 0.000 0.461 66 E N 2.342 122.438 120.200 -0.174 0.000 2.312 66 E HA 0.272 4.622 4.350 -0.000 0.000 0.267 66 E C -1.243 175.306 176.600 -0.085 0.000 0.894 66 E CA -0.726 55.607 56.400 -0.111 0.000 0.773 66 E CB 1.358 31.094 29.700 0.059 0.000 1.241 66 E HN 0.482 nan 8.360 nan 0.000 0.432 67 Y N 0.981 121.317 120.300 0.061 0.000 2.359 67 Y HA 0.212 4.762 4.550 -0.000 0.000 0.330 67 Y C 1.003 176.954 175.900 0.085 0.000 1.143 67 Y CA 0.541 58.676 58.100 0.060 0.000 1.318 67 Y CB 0.740 39.224 38.460 0.040 0.000 1.234 67 Y HN 0.275 nan 8.280 nan 0.000 0.522 68 E N 0.481 120.832 120.200 0.253 0.000 2.449 68 E HA 0.548 4.898 4.350 -0.000 0.000 0.278 68 E C -1.671 175.011 176.600 0.136 0.000 0.992 68 E CA -1.051 55.461 56.400 0.187 0.000 0.807 68 E CB 2.587 32.400 29.700 0.188 0.000 1.350 68 E HN 0.211 nan 8.360 nan 0.000 0.462 69 V N 1.851 121.825 119.914 0.101 0.000 2.398 69 V HA 0.205 4.325 4.120 -0.000 0.000 0.286 69 V C -0.417 175.723 176.094 0.077 0.000 1.026 69 V CA -0.591 61.748 62.300 0.064 0.000 0.868 69 V CB 1.432 33.270 31.823 0.024 0.000 0.982 69 V HN 0.529 nan 8.190 nan 0.000 0.443 70 Q N 4.242 124.081 119.800 0.066 0.000 2.296 70 Q HA 0.578 4.918 4.340 -0.000 0.000 0.257 70 Q C -1.331 174.697 176.000 0.045 0.000 0.942 70 Q CA -0.026 55.821 55.803 0.073 0.000 0.939 70 Q CB 1.206 29.984 28.738 0.066 0.000 1.198 70 Q HN 0.618 nan 8.270 nan 0.000 0.429 71 L N 4.006 125.269 121.223 0.068 0.000 2.334 71 L HA 0.538 4.878 4.340 -0.000 0.000 0.275 71 L C -1.032 175.856 176.870 0.030 0.000 1.036 71 L CA -0.554 54.282 54.840 -0.008 0.000 0.807 71 L CB 1.395 43.437 42.059 -0.028 0.000 1.231 71 L HN 0.585 nan 8.230 nan 0.000 0.438 72 L N 2.931 124.108 121.223 -0.077 0.000 2.372 72 L HA 0.451 4.791 4.340 -0.000 0.000 0.273 72 L C -0.978 175.855 176.870 -0.062 0.000 0.989 72 L CA 0.118 54.970 54.840 0.020 0.000 0.841 72 L CB 0.867 42.941 42.059 0.025 0.000 1.225 72 L HN 0.248 nan 8.230 nan 0.000 0.414 73 F N 2.569 122.554 119.950 0.058 0.000 2.404 73 F HA 0.414 4.941 4.527 -0.000 0.000 0.358 73 F C 0.642 176.478 175.800 0.059 0.000 1.120 73 F CA -0.558 57.473 58.000 0.053 0.000 1.144 73 F CB 0.866 39.894 39.000 0.046 0.000 1.133 73 F HN 0.259 nan 8.300 nan 0.000 0.495 74 K N 2.907 123.424 120.400 0.195 0.000 2.253 74 K HA 0.537 4.857 4.320 -0.000 0.000 0.277 74 K C -0.185 176.487 176.600 0.120 0.000 1.053 74 K CA -0.318 56.073 56.287 0.172 0.000 0.892 74 K CB 1.651 34.279 32.500 0.214 0.000 1.102 74 K HN 0.598 nan 8.250 nan 0.000 0.469 75 S N 1.964 117.722 115.700 0.098 0.000 2.973 75 S HA 0.459 4.929 4.470 -0.000 0.000 0.317 75 S C -1.731 172.893 174.600 0.039 0.000 1.196 75 S CA -0.791 57.428 58.200 0.033 0.000 0.894 75 S CB 0.790 64.023 63.200 0.054 0.000 1.292 75 S HN 0.788 nan 8.310 nan 0.000 0.614 76 N N -0.971 117.759 118.700 0.051 0.000 2.509 76 N HA 0.321 5.061 4.740 -0.000 0.000 0.280 76 N C 0.577 176.151 175.510 0.107 0.000 1.306 76 N CA 0.118 53.217 53.050 0.082 0.000 0.782 76 N CB 0.278 38.807 38.487 0.070 0.000 1.493 76 N HN 0.561 nan 8.380 nan 0.000 0.498 77 T N -3.407 111.197 114.554 0.082 0.000 2.833 77 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 77 T C 0.618 175.336 174.700 0.031 0.000 1.054 77 T CA 1.416 63.550 62.100 0.058 0.000 1.135 77 T CB -0.492 68.404 68.868 0.047 0.000 0.869 77 T HN 0.444 nan 8.240 nan 0.000 0.466 78 D N 1.085 121.501 120.400 0.027 0.000 2.309 78 D HA -0.027 4.613 4.640 -0.000 0.000 0.212 78 D C 1.111 177.244 176.300 -0.278 0.000 0.968 78 D CA 0.991 54.927 54.000 -0.107 0.000 0.882 78 D CB -0.218 40.500 40.800 -0.137 0.000 0.918 78 D HN 0.668 nan 8.370 nan 0.000 0.503 79 H N -1.182 117.877 119.070 -0.019 0.000 2.784 79 H HA 0.202 4.758 4.556 -0.000 0.000 0.273 79 H C 1.543 176.861 175.328 -0.017 0.000 1.112 79 H CA -0.181 55.852 56.048 -0.024 0.000 1.162 79 H CB 0.519 30.256 29.762 -0.041 0.000 1.586 79 H HN 0.014 nan 8.280 nan 0.000 0.548 80 Q N 0.890 120.733 119.800 0.071 0.000 2.002 80 Q HA -0.284 4.056 4.340 -0.000 0.000 0.204 80 Q C 1.956 177.971 176.000 0.025 0.000 0.988 80 Q CA 1.970 57.801 55.803 0.046 0.000 0.843 80 Q CB 0.211 28.971 28.738 0.036 0.000 0.908 80 Q HN 0.316 nan 8.270 nan 0.000 0.420 81 Q N 0.039 119.848 119.800 0.014 0.000 2.084 81 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 81 Q C 1.809 177.824 176.000 0.024 0.000 0.978 81 Q CA 2.017 57.827 55.803 0.011 0.000 0.844 81 Q CB -0.580 28.159 28.738 0.002 0.000 0.898 81 Q HN 0.498 nan 8.270 nan 0.000 0.426 82 A N 0.099 122.937 122.820 0.030 0.000 1.908 82 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 82 A C 2.000 179.630 177.584 0.077 0.000 1.181 82 A CA 1.577 53.648 52.037 0.057 0.000 0.627 82 A CB -0.889 18.143 19.000 0.053 0.000 0.818 82 A HN 0.473 nan 8.150 nan 0.000 0.445 83 L N -0.739 120.511 121.223 0.044 0.000 1.994 83 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 83 L C 2.185 179.046 176.870 -0.016 0.000 1.071 83 L CA 1.823 56.660 54.840 -0.005 0.000 0.745 83 L CB -0.715 41.317 42.059 -0.046 0.000 0.892 83 L HN 0.262 nan 8.230 nan 0.000 0.431 84 L N -0.568 120.643 121.223 -0.021 0.000 2.046 84 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 84 L C 2.483 179.362 176.870 0.013 0.000 1.077 84 L CA 2.211 57.034 54.840 -0.028 0.000 0.747 84 L CB -1.509 40.538 42.059 -0.019 0.000 0.896 84 L HN 0.292 nan 8.230 nan 0.000 0.432 85 T N -1.966 112.613 114.554 0.043 0.000 2.746 85 T HA -0.253 4.097 4.350 -0.000 0.000 0.267 85 T C 1.766 176.521 174.700 0.091 0.000 1.039 85 T CA 1.526 63.658 62.100 0.053 0.000 1.142 85 T CB -0.417 68.484 68.868 0.054 0.000 0.866 85 T HN 0.291 nan 8.240 nan 0.000 0.444 86 Y N 1.425 121.748 120.300 0.038 0.000 2.114 86 Y HA -0.115 4.435 4.550 -0.000 0.000 0.284 86 Y C 2.102 178.101 175.900 0.164 0.000 1.143 86 Y CA 1.184 59.346 58.100 0.104 0.000 1.135 86 Y CB -0.367 38.085 38.460 -0.013 0.000 0.980 86 Y HN 0.144 nan 8.280 nan 0.000 0.499 87 I N 0.126 120.823 120.570 0.211 0.000 2.163 87 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 87 I C 2.377 178.559 176.117 0.108 0.000 1.085 87 I CA 1.753 63.138 61.300 0.141 0.000 1.347 87 I CB -0.461 37.519 38.000 -0.033 0.000 1.044 87 I HN 0.114 nan 8.210 nan 0.000 0.408 88 K N 1.207 121.629 120.400 0.037 0.000 2.113 88 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 88 K C 1.988 178.570 176.600 -0.029 0.000 1.047 88 K CA 1.698 57.985 56.287 -0.001 0.000 0.928 88 K CB -0.160 32.331 32.500 -0.015 0.000 0.716 88 K HN 0.401 nan 8.250 nan 0.000 0.446 89 Q N -1.478 118.270 119.800 -0.087 0.000 2.398 89 Q HA -0.005 4.335 4.340 -0.000 0.000 0.204 89 Q C 0.107 175.793 176.000 -0.524 0.000 0.932 89 Q CA 0.705 56.335 55.803 -0.288 0.000 0.916 89 Q CB 0.341 28.851 28.738 -0.379 0.000 1.024 89 Q HN 0.474 nan 8.270 nan 0.000 0.504 90 H N -0.585 118.377 119.070 -0.179 0.000 2.591 90 H HA 0.251 4.807 4.556 -0.000 0.000 0.241 90 H C -1.015 174.303 175.328 -0.017 0.000 1.292 90 H CA -0.230 55.732 56.048 -0.143 0.000 1.022 90 H CB 0.219 29.819 29.762 -0.270 0.000 1.875 90 H HN 0.050 nan 8.280 nan 0.000 0.570 91 H N 0.629 119.685 119.070 -0.023 0.000 2.637 91 H HA 0.179 4.735 4.556 -0.000 0.000 0.363 91 H C -1.792 173.494 175.328 -0.071 0.000 1.131 91 H CA -2.299 53.726 56.048 -0.038 0.000 1.183 91 H CB 2.570 32.316 29.762 -0.028 0.000 1.637 91 H HN 0.127 nan 8.280 nan 0.000 0.531 92 P HA -0.103 nan 4.420 nan 0.000 0.218 92 P C -0.141 177.257 177.300 0.163 0.000 1.149 92 P CA 1.138 64.205 63.100 -0.055 0.000 0.817 92 P CB 0.123 31.672 31.700 -0.253 0.000 0.785 93 Y N -0.189 120.317 120.300 0.343 0.000 2.307 93 Y HA 0.185 4.735 4.550 -0.000 0.000 0.324 93 Y C 2.008 177.919 175.900 0.019 0.000 1.238 93 Y CA -0.952 57.202 58.100 0.089 0.000 1.280 93 Y CB 0.119 38.547 38.460 -0.053 0.000 1.248 93 Y HN -0.155 nan 8.280 nan 0.000 0.508 94 Q N 0.682 120.577 119.800 0.159 0.000 2.187 94 Q HA 0.014 4.353 4.340 -0.000 0.000 0.199 94 Q C -0.016 176.017 176.000 0.056 0.000 0.957 94 Q CA 1.107 56.965 55.803 0.092 0.000 0.857 94 Q CB -0.061 28.736 28.738 0.099 0.000 0.929 94 Q HN 0.654 nan 8.270 nan 0.000 0.453 95 T N 3.430 118.006 114.554 0.037 0.000 3.331 95 T HA 0.296 4.646 4.350 -0.000 0.000 0.381 95 T C -2.495 172.159 174.700 -0.076 0.000 1.656 95 T CA -1.164 60.940 62.100 0.007 0.000 1.453 95 T CB 1.539 70.467 68.868 0.101 0.000 1.066 95 T HN 0.052 nan 8.240 nan 0.000 0.655 96 P HA 0.204 nan 4.420 nan 0.000 0.277 96 P C -0.095 177.119 177.300 -0.144 0.000 1.240 96 P CA -0.491 62.441 63.100 -0.281 0.000 0.798 96 P CB 1.031 32.226 31.700 -0.843 0.000 0.979 97 E N 2.073 122.225 120.200 -0.081 0.000 2.366 97 E HA 0.163 4.513 4.350 -0.000 0.000 0.266 97 E C -1.098 175.497 176.600 -0.008 0.000 1.015 97 E CA -0.054 56.331 56.400 -0.025 0.000 0.906 97 E CB -0.069 29.640 29.700 0.014 0.000 0.979 97 E HN 0.377 nan 8.360 nan 0.000 0.443 98 L N 6.474 127.696 121.223 -0.002 0.000 2.573 98 L HA 0.353 4.693 4.340 -0.000 0.000 0.260 98 L C -1.179 175.703 176.870 0.019 0.000 0.997 98 L CA -0.325 54.517 54.840 0.003 0.000 0.890 98 L CB 0.934 42.977 42.059 -0.027 0.000 1.179 98 L HN 0.535 nan 8.230 nan 0.000 0.439 99 L N 3.786 125.034 121.223 0.042 0.000 2.376 99 L HA 0.583 4.923 4.340 -0.000 0.000 0.275 99 L C -0.514 176.392 176.870 0.060 0.000 0.987 99 L CA -0.876 53.992 54.840 0.047 0.000 0.828 99 L CB 2.506 44.596 42.059 0.053 0.000 1.249 99 L HN 0.129 nan 8.230 nan 0.000 0.409 100 V N 4.812 124.759 119.914 0.054 0.000 2.364 100 V HA 0.341 4.461 4.120 -0.000 0.000 0.272 100 V C 0.228 176.364 176.094 0.071 0.000 1.036 100 V CA -0.354 61.984 62.300 0.064 0.000 0.880 100 V CB 1.314 33.169 31.823 0.053 0.000 0.991 100 V HN 0.500 nan 8.190 nan 0.000 0.460 101 L N 8.309 129.581 121.223 0.082 0.000 2.292 101 L HA 0.486 4.826 4.340 -0.000 0.000 0.284 101 L C -2.008 174.920 176.870 0.096 0.000 1.065 101 L CA -1.673 53.218 54.840 0.084 0.000 0.806 101 L CB 1.679 43.785 42.059 0.079 0.000 1.175 101 L HN 0.417 nan 8.230 nan 0.000 0.431 102 P HA 0.170 nan 4.420 nan 0.000 0.276 102 P C -0.920 176.442 177.300 0.103 0.000 1.244 102 P CA -0.349 62.844 63.100 0.156 0.000 0.801 102 P CB 1.701 33.561 31.700 0.267 0.000 1.006 103 V N 3.622 123.580 119.914 0.072 0.000 2.378 103 V HA 0.251 4.371 4.120 -0.000 0.000 0.288 103 V C 1.909 177.887 176.094 -0.194 0.000 1.016 103 V CA -0.478 61.807 62.300 -0.025 0.000 0.840 103 V CB 1.150 32.991 31.823 0.030 0.000 0.994 103 V HN 0.632 nan 8.190 nan 0.000 0.431 104 R N 2.670 122.917 120.500 -0.423 0.000 2.119 104 R HA 0.122 4.462 4.340 -0.000 0.000 0.222 104 R C 0.188 176.263 176.300 -0.374 0.000 1.088 104 R CA 0.955 56.545 56.100 -0.850 0.000 0.984 104 R CB 0.369 30.152 30.300 -0.861 0.000 0.884 104 R HN 0.621 nan 8.270 nan 0.000 0.447 105 D N -1.617 118.672 120.400 -0.185 0.000 2.671 105 D HA 0.476 5.116 4.640 -0.000 0.000 0.273 105 D C -1.500 174.788 176.300 -0.020 0.000 1.264 105 D CA 0.017 53.972 54.000 -0.075 0.000 0.788 105 D CB 2.172 42.931 40.800 -0.067 0.000 1.324 105 D HN 0.234 nan 8.370 nan 0.000 0.424 106 G N 0.066 108.878 108.800 0.021 0.000 2.623 106 G HA2 0.412 4.372 3.960 -0.000 0.000 0.290 106 G HA3 0.412 4.372 3.960 -0.000 0.000 0.290 106 G C -1.551 173.393 174.900 0.073 0.000 1.437 106 G CA -0.697 44.440 45.100 0.062 0.000 0.798 106 G HN 0.425 nan 8.290 nan 0.000 0.488 107 D N -0.262 120.194 120.400 0.094 0.000 2.417 107 D HA 0.198 4.838 4.640 -0.000 0.000 0.250 107 D C 1.564 177.940 176.300 0.127 0.000 1.166 107 D CA -0.169 53.886 54.000 0.092 0.000 0.881 107 D CB 1.381 42.233 40.800 0.085 0.000 1.164 107 D HN 0.422 nan 8.370 nan 0.000 0.467 108 K N 2.963 123.415 120.400 0.086 0.000 2.034 108 K HA -0.243 4.077 4.320 -0.000 0.000 0.214 108 K C 0.974 177.631 176.600 0.095 0.000 1.051 108 K CA 2.112 58.445 56.287 0.077 0.000 0.931 108 K CB -0.078 32.454 32.500 0.053 0.000 0.715 108 K HN 0.517 nan 8.250 nan 0.000 0.446 109 D N -0.989 119.472 120.400 0.102 0.000 2.144 109 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 109 D C 1.813 178.216 176.300 0.172 0.000 0.978 109 D CA 1.122 55.189 54.000 0.112 0.000 0.833 109 D CB -0.371 40.480 40.800 0.086 0.000 0.961 109 D HN 0.330 nan 8.370 nan 0.000 0.470 110 Y N 1.498 121.849 120.300 0.086 0.000 2.163 110 Y HA -0.099 4.450 4.550 -0.000 0.000 0.288 110 Y C 2.228 178.257 175.900 0.213 0.000 1.136 110 Y CA 1.148 59.334 58.100 0.142 0.000 1.147 110 Y CB -0.380 38.130 38.460 0.084 0.000 0.987 110 Y HN -0.121 nan 8.280 nan 0.000 0.509 111 L N -0.956 120.344 121.223 0.129 0.000 2.083 111 L HA -0.257 4.083 4.340 -0.000 0.000 0.209 111 L C 2.497 179.350 176.870 -0.027 0.000 1.083 111 L CA 1.550 56.405 54.840 0.025 0.000 0.752 111 L CB -0.758 41.349 42.059 0.080 0.000 0.899 111 L HN 0.149 nan 8.230 nan 0.000 0.433 112 S N -0.953 114.763 115.700 0.026 0.000 2.368 112 S HA -0.239 4.230 4.470 -0.000 0.000 0.225 112 S C 1.516 176.117 174.600 0.001 0.000 1.030 112 S CA 1.545 59.755 58.200 0.018 0.000 0.999 112 S CB -0.419 62.811 63.200 0.050 0.000 0.844 112 S HN 0.596 nan 8.310 nan 0.000 0.459 113 W N 2.260 123.466 121.300 -0.158 0.000 2.381 113 W HA 0.007 4.667 4.660 -0.000 0.000 0.301 113 W C 1.891 178.263 176.519 -0.246 0.000 1.205 113 W CA 0.863 58.098 57.345 -0.183 0.000 1.285 113 W CB -0.566 28.782 29.460 -0.186 0.000 1.133 113 W HN 0.259 nan 8.180 nan 0.000 0.521 114 L N 1.366 122.333 121.223 -0.427 0.000 2.012 114 L HA -0.290 4.050 4.340 -0.000 0.000 0.210 114 L C 2.186 178.762 176.870 -0.490 0.000 1.073 114 L CA 2.249 56.703 54.840 -0.643 0.000 0.748 114 L CB -0.901 40.904 42.059 -0.423 0.000 0.891 114 L HN -0.030 nan 8.230 nan 0.000 0.431 115 N N 0.536 119.064 118.700 -0.287 0.000 2.084 115 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 115 N C 1.804 177.177 175.510 -0.229 0.000 1.030 115 N CA 1.637 54.569 53.050 -0.196 0.000 0.849 115 N CB -0.484 37.949 38.487 -0.091 0.000 1.012 115 N HN 0.530 nan 8.380 nan 0.000 0.423 116 A N 0.657 123.327 122.820 -0.250 0.000 2.067 116 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 116 A C 2.265 179.665 177.584 -0.306 0.000 1.158 116 A CA 1.681 53.585 52.037 -0.221 0.000 0.661 116 A CB -0.507 18.398 19.000 -0.159 0.000 0.801 116 A HN 0.453 nan 8.150 nan 0.000 0.452 117 S N -0.765 114.633 115.700 -0.503 0.000 2.496 117 S HA 0.231 4.701 4.470 -0.000 0.000 0.224 117 S C 0.642 175.007 174.600 -0.392 0.000 0.996 117 S CA -0.174 57.717 58.200 -0.515 0.000 0.927 117 S CB -0.544 62.148 63.200 -0.846 0.000 0.774 117 S HN 0.382 nan 8.310 nan 0.000 0.524 118 L N 1.397 122.375 121.223 -0.407 0.000 2.421 118 L HA 0.438 4.778 4.340 -0.000 0.000 0.263 118 L C 0.673 177.375 176.870 -0.280 0.000 1.122 118 L CA -1.077 53.466 54.840 -0.495 0.000 0.804 118 L CB 0.317 41.825 42.059 -0.919 0.000 1.150 118 L HN 0.161 nan 8.230 nan 0.000 0.457 119 L N 0.000 121.107 121.223 -0.193 0.000 2.949 119 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 119 L CA 0.000 54.868 54.840 0.047 0.000 0.813 119 L CB 0.000 42.125 42.059 0.111 0.000 0.961 119 L HN 0.000 nan 8.230 nan 0.000 0.502