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 1go3_1_N DATA FIRST_RESID 2 DATA SEQUENCE IGKKILGERY VTVSEAAEIM YNRAQIGELS YEQGCALDYL QKFAKLDKEE DATA SEQUENCE AKKLVEELIS LGIDEKTAVK IADILPEDLD DLRAIYYKRE LPENAEEILE DATA SEQUENCE IVRKYI 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.109 176.117 -0.013 0.000 1.063 2 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 2 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 3 G N 6.903 115.697 108.800 -0.011 0.000 2.750 3 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.228 3 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.228 3 G C 0.270 175.164 174.900 -0.010 0.000 1.367 3 G CA 0.076 45.170 45.100 -0.010 0.000 0.871 3 G HN 0.662 nan 8.290 nan 0.000 0.560 4 K N 0.346 120.740 120.400 -0.009 0.000 2.284 4 K HA 0.166 4.486 4.320 -0.000 0.000 0.198 4 K C 1.126 177.721 176.600 -0.009 0.000 1.048 4 K CA 1.411 57.693 56.287 -0.008 0.000 0.987 4 K CB 0.371 32.866 32.500 -0.007 0.000 0.800 4 K HN 0.729 nan 8.250 nan 0.000 0.486 5 K N 0.200 120.594 120.400 -0.010 0.000 2.589 5 K HA 0.269 4.588 4.320 -0.000 0.000 0.265 5 K C -1.533 175.058 176.600 -0.015 0.000 0.935 5 K CA -0.380 55.900 56.287 -0.012 0.000 0.850 5 K CB 1.304 33.798 32.500 -0.010 0.000 1.372 5 K HN -0.162 nan 8.250 nan 0.000 0.420 6 I N 6.512 127.072 120.570 -0.017 0.000 2.301 6 I HA 0.097 4.267 4.170 -0.000 0.000 0.292 6 I C 1.194 177.298 176.117 -0.021 0.000 1.046 6 I CA -0.429 60.857 61.300 -0.023 0.000 1.282 6 I CB 0.817 38.800 38.000 -0.029 0.000 1.409 6 I HN 0.608 nan 8.210 nan 0.000 0.484 7 L N 5.846 127.058 121.223 -0.019 0.000 2.179 7 L HA 0.206 4.546 4.340 -0.000 0.000 0.208 7 L C 1.134 177.993 176.870 -0.018 0.000 1.096 7 L CA 0.355 55.186 54.840 -0.016 0.000 0.779 7 L CB -0.425 41.626 42.059 -0.013 0.000 0.922 7 L HN 0.777 nan 8.230 nan 0.000 0.443 8 G N -0.333 108.452 108.800 -0.026 0.000 2.495 8 G HA2 0.492 4.452 3.960 -0.000 0.000 0.294 8 G HA3 0.492 4.452 3.960 -0.000 0.000 0.294 8 G C -1.909 172.962 174.900 -0.048 0.000 1.397 8 G CA -0.473 44.609 45.100 -0.030 0.000 0.790 8 G HN 0.133 nan 8.290 nan 0.000 0.486 9 E N -1.246 118.918 120.200 -0.060 0.000 2.430 9 E HA 0.753 5.103 4.350 -0.000 0.000 0.279 9 E C -1.004 175.539 176.600 -0.094 0.000 1.003 9 E CA -1.207 55.133 56.400 -0.100 0.000 0.801 9 E CB 2.585 32.187 29.700 -0.165 0.000 1.313 9 E HN 0.605 nan 8.360 nan 0.000 0.459 10 R N 1.558 121.988 120.500 -0.117 0.000 2.522 10 R HA 0.295 4.634 4.340 -0.000 0.000 0.283 10 R C -1.739 174.512 176.300 -0.082 0.000 1.074 10 R CA -0.635 55.432 56.100 -0.055 0.000 0.925 10 R CB 1.278 31.574 30.300 -0.006 0.000 1.205 10 R HN 0.621 nan 8.270 nan 0.000 0.436 11 Y N 2.982 123.278 120.300 -0.006 0.000 2.359 11 Y HA 0.245 4.795 4.550 -0.001 0.000 0.330 11 Y C 0.617 176.514 175.900 -0.005 0.000 1.143 11 Y CA 0.184 58.279 58.100 -0.008 0.000 1.318 11 Y CB 1.415 39.867 38.460 -0.013 0.000 1.234 11 Y HN 0.348 nan 8.280 nan 0.000 0.522 12 V N -0.260 119.744 119.914 0.151 0.000 2.864 12 V HA 0.680 4.800 4.120 -0.000 0.000 0.314 12 V C -0.045 176.102 176.094 0.087 0.000 1.073 12 V CA -1.029 61.325 62.300 0.090 0.000 0.956 12 V CB 1.386 33.241 31.823 0.054 0.000 1.023 12 V HN 0.793 nan 8.190 nan 0.000 0.435 13 T N 0.195 114.783 114.554 0.057 0.000 2.813 13 T HA 0.316 4.666 4.350 -0.000 0.000 0.297 13 T C 1.155 175.890 174.700 0.058 0.000 1.036 13 T CA 0.187 62.313 62.100 0.045 0.000 1.044 13 T CB 1.288 70.166 68.868 0.017 0.000 0.993 13 T HN 0.717 nan 8.240 nan 0.000 0.535 14 V N 1.805 121.758 119.914 0.065 0.000 2.407 14 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 14 V C 2.948 179.077 176.094 0.058 0.000 1.055 14 V CA 2.255 64.607 62.300 0.087 0.000 1.049 14 V CB -1.128 30.753 31.823 0.096 0.000 0.662 14 V HN 1.032 nan 8.190 nan 0.000 0.455 15 S N -0.596 115.124 115.700 0.033 0.000 2.368 15 S HA -0.260 4.210 4.470 -0.000 0.000 0.225 15 S C 2.008 176.624 174.600 0.027 0.000 1.030 15 S CA 1.848 60.059 58.200 0.018 0.000 0.999 15 S CB -0.241 62.962 63.200 0.005 0.000 0.844 15 S HN 0.777 nan 8.310 nan 0.000 0.459 16 E N 1.180 121.399 120.200 0.033 0.000 2.072 16 E HA -0.072 4.277 4.350 -0.000 0.000 0.191 16 E C 2.105 178.734 176.600 0.048 0.000 0.985 16 E CA 0.874 57.296 56.400 0.037 0.000 0.801 16 E CB -0.260 29.461 29.700 0.035 0.000 0.750 16 E HN 0.458 nan 8.360 nan 0.000 0.452 17 A N 1.149 124.003 122.820 0.056 0.000 1.933 17 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 17 A C 2.378 180.007 177.584 0.075 0.000 1.175 17 A CA 1.694 53.770 52.037 0.065 0.000 0.628 17 A CB -0.737 18.311 19.000 0.079 0.000 0.814 17 A HN 0.422 nan 8.150 nan 0.000 0.444 18 A N -0.298 122.565 122.820 0.072 0.000 1.902 18 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 18 A C 2.040 179.680 177.584 0.093 0.000 1.181 18 A CA 1.805 53.887 52.037 0.074 0.000 0.623 18 A CB -0.505 18.517 19.000 0.037 0.000 0.818 18 A HN 0.683 nan 8.150 nan 0.000 0.443 19 E N -0.204 120.041 120.200 0.075 0.000 2.072 19 E HA -0.142 4.207 4.350 -0.000 0.000 0.191 19 E C 1.865 178.545 176.600 0.134 0.000 0.985 19 E CA 1.089 57.552 56.400 0.105 0.000 0.801 19 E CB -0.219 29.521 29.700 0.065 0.000 0.750 19 E HN 0.657 nan 8.360 nan 0.000 0.452 20 I N 0.588 121.211 120.570 0.089 0.000 2.226 20 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 20 I C 2.402 178.560 176.117 0.068 0.000 1.100 20 I CA 0.826 62.167 61.300 0.068 0.000 1.374 20 I CB -0.187 37.841 38.000 0.047 0.000 1.057 20 I HN 0.281 nan 8.210 nan 0.000 0.413 21 M N -0.722 118.928 119.600 0.082 0.000 2.254 21 M HA -0.190 4.290 4.480 -0.000 0.000 0.265 21 M C 2.331 178.681 176.300 0.084 0.000 1.066 21 M CA 1.599 56.941 55.300 0.070 0.000 1.123 21 M CB -1.206 31.440 32.600 0.076 0.000 1.388 21 M HN 0.252 nan 8.290 nan 0.000 0.425 22 Y N 1.985 122.292 120.300 0.012 0.000 2.200 22 Y HA -0.186 4.364 4.550 -0.000 0.000 0.290 22 Y C 2.050 177.954 175.900 0.007 0.000 1.137 22 Y CA 1.640 59.745 58.100 0.008 0.000 1.163 22 Y CB -0.366 38.097 38.460 0.007 0.000 0.988 22 Y HN 0.285 nan 8.280 nan 0.000 0.518 23 N N 0.323 119.011 118.700 -0.021 0.000 2.188 23 N HA -0.158 4.581 4.740 -0.000 0.000 0.184 23 N C 1.933 177.377 175.510 -0.111 0.000 1.018 23 N CA 1.308 54.301 53.050 -0.096 0.000 0.858 23 N CB -0.428 38.068 38.487 0.016 0.000 0.989 23 N HN 0.271 nan 8.380 nan 0.000 0.426 24 R N 1.556 122.020 120.500 -0.061 0.000 2.096 24 R HA 0.069 4.408 4.340 -0.000 0.000 0.235 24 R C 1.851 178.104 176.300 -0.079 0.000 1.127 24 R CA 1.499 57.568 56.100 -0.051 0.000 0.968 24 R CB -0.788 29.500 30.300 -0.020 0.000 0.861 24 R HN 0.148 nan 8.270 nan 0.000 0.440 25 A N 0.266 123.018 122.820 -0.114 0.000 2.019 25 A HA -0.121 4.198 4.320 -0.000 0.000 0.219 25 A C 1.707 179.198 177.584 -0.155 0.000 1.164 25 A CA 1.242 53.206 52.037 -0.122 0.000 0.644 25 A CB -0.330 18.593 19.000 -0.128 0.000 0.805 25 A HN 0.389 nan 8.150 nan 0.000 0.449 26 Q N -0.205 119.464 119.800 -0.217 0.000 2.378 26 Q HA -0.001 4.338 4.340 -0.000 0.000 0.205 26 Q C 1.794 177.731 176.000 -0.104 0.000 0.954 26 Q CA 1.297 56.988 55.803 -0.187 0.000 0.901 26 Q CB -0.453 28.143 28.738 -0.236 0.000 0.981 26 Q HN 0.982 nan 8.270 nan 0.000 0.483 27 I N -4.155 116.366 120.570 -0.082 0.000 3.956 27 I HA 0.470 4.640 4.170 -0.000 0.000 0.333 27 I C 0.575 176.669 176.117 -0.039 0.000 1.302 27 I CA 0.097 61.366 61.300 -0.051 0.000 1.122 27 I CB 0.535 38.510 38.000 -0.040 0.000 1.013 27 I HN -0.067 nan 8.210 nan 0.000 0.405 28 G N 0.907 109.682 108.800 -0.042 0.000 2.404 28 G HA2 0.424 4.383 3.960 -0.000 0.000 0.298 28 G HA3 0.424 4.383 3.960 -0.000 0.000 0.298 28 G C -1.044 173.841 174.900 -0.025 0.000 1.577 28 G CA -0.223 44.861 45.100 -0.028 0.000 0.847 28 G HN 0.264 nan 8.290 nan 0.000 0.598 29 E N 0.550 120.741 120.200 -0.014 0.000 2.414 29 E HA 0.515 4.865 4.350 -0.000 0.000 0.263 29 E C 0.416 177.015 176.600 -0.001 0.000 1.000 29 E CA 0.012 56.409 56.400 -0.006 0.000 0.914 29 E CB 0.409 30.111 29.700 0.004 0.000 0.948 29 E HN 0.682 nan 8.360 nan 0.000 0.444 30 L N 1.920 123.144 121.223 0.002 0.000 2.379 30 L HA 0.444 4.784 4.340 -0.000 0.000 0.269 30 L C 1.322 178.206 176.870 0.023 0.000 1.084 30 L CA -0.784 54.058 54.840 0.005 0.000 0.802 30 L CB 1.726 43.783 42.059 -0.004 0.000 1.175 30 L HN 0.812 nan 8.230 nan 0.000 0.448 31 S N 0.207 115.923 115.700 0.026 0.000 2.617 31 S HA 0.006 4.475 4.470 -0.000 0.000 0.259 31 S C 0.877 175.524 174.600 0.079 0.000 1.301 31 S CA -0.231 58.004 58.200 0.058 0.000 0.984 31 S CB 0.411 63.641 63.200 0.050 0.000 0.954 31 S HN 0.566 nan 8.310 nan 0.000 0.572 32 Y N 0.999 121.304 120.300 0.008 0.000 2.145 32 Y HA -0.097 4.453 4.550 -0.000 0.000 0.286 32 Y C 2.351 178.260 175.900 0.015 0.000 1.145 32 Y CA 2.268 60.375 58.100 0.012 0.000 1.148 32 Y CB -0.582 37.883 38.460 0.009 0.000 0.981 32 Y HN 0.861 nan 8.280 nan 0.000 0.507 33 E N -0.464 119.727 120.200 -0.014 0.000 2.150 33 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 33 E C 2.133 178.673 176.600 -0.102 0.000 0.985 33 E CA 1.234 57.580 56.400 -0.091 0.000 0.814 33 E CB -0.146 29.560 29.700 0.010 0.000 0.752 33 E HN 0.658 nan 8.360 nan 0.000 0.466 34 Q N -0.191 119.576 119.800 -0.055 0.000 2.119 34 Q HA -0.086 4.253 4.340 -0.000 0.000 0.201 34 Q C 2.302 178.270 176.000 -0.054 0.000 0.972 34 Q CA 1.153 56.934 55.803 -0.037 0.000 0.847 34 Q CB -0.099 28.631 28.738 -0.014 0.000 0.903 34 Q HN 0.310 nan 8.270 nan 0.000 0.433 35 G N 0.102 108.845 108.800 -0.096 0.000 2.408 35 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 35 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 35 G C 1.444 176.262 174.900 -0.138 0.000 1.150 35 G CA 0.802 45.840 45.100 -0.102 0.000 0.776 35 G HN 0.356 nan 8.290 nan 0.000 0.542 36 C N 0.852 119.997 119.300 -0.259 0.000 2.425 36 C HA 0.191 4.651 4.460 -0.000 0.000 0.277 36 C C 3.521 178.491 174.990 -0.033 0.000 1.280 36 C CA 0.804 59.701 59.018 -0.203 0.000 1.744 36 C CB -0.862 26.699 27.740 -0.298 0.000 1.989 36 C HN 0.565 nan 8.230 nan 0.000 0.491 37 A N 0.201 123.002 122.820 -0.031 0.000 1.902 37 A HA -0.139 4.180 4.320 -0.000 0.000 0.217 37 A C 2.034 179.688 177.584 0.118 0.000 1.181 37 A CA 1.685 53.750 52.037 0.047 0.000 0.623 37 A CB -0.679 18.326 19.000 0.009 0.000 0.818 37 A HN 0.494 nan 8.150 nan 0.000 0.443 38 L N 0.439 121.703 121.223 0.067 0.000 2.046 38 L HA -0.173 4.166 4.340 -0.000 0.000 0.208 38 L C 1.920 178.847 176.870 0.095 0.000 1.077 38 L CA 2.863 57.754 54.840 0.085 0.000 0.747 38 L CB -0.792 41.306 42.059 0.065 0.000 0.896 38 L HN 0.519 nan 8.230 nan 0.000 0.432 39 D N -2.019 118.429 120.400 0.079 0.000 2.092 39 D HA -0.324 4.315 4.640 -0.000 0.000 0.193 39 D C 2.152 178.530 176.300 0.129 0.000 0.994 39 D CA 1.762 55.809 54.000 0.078 0.000 0.828 39 D CB -0.350 40.485 40.800 0.058 0.000 0.963 39 D HN 0.507 nan 8.370 nan 0.000 0.450 40 Y N 0.766 121.120 120.300 0.090 0.000 2.097 40 Y HA -0.171 4.378 4.550 -0.001 0.000 0.282 40 Y C 1.985 178.031 175.900 0.244 0.000 1.152 40 Y CA 1.650 59.870 58.100 0.199 0.000 1.136 40 Y CB -0.417 38.098 38.460 0.092 0.000 0.975 40 Y HN 0.034 nan 8.280 nan 0.000 0.498 41 L N 0.119 121.464 121.223 0.203 0.000 2.042 41 L HA -0.286 4.054 4.340 -0.000 0.000 0.210 41 L C 2.570 179.434 176.870 -0.009 0.000 1.076 41 L CA 1.767 56.666 54.840 0.097 0.000 0.749 41 L CB -0.699 41.457 42.059 0.162 0.000 0.893 41 L HN 0.356 nan 8.230 nan 0.000 0.432 42 Q N -0.019 119.778 119.800 -0.005 0.000 2.079 42 Q HA -0.198 4.142 4.340 -0.000 0.000 0.200 42 Q C 2.204 178.123 176.000 -0.135 0.000 0.974 42 Q CA 1.288 57.059 55.803 -0.054 0.000 0.840 42 Q CB -0.051 28.667 28.738 -0.034 0.000 0.898 42 Q HN 0.479 nan 8.270 nan 0.000 0.430 43 K N -0.215 120.072 120.400 -0.188 0.000 2.155 43 K HA -0.064 4.256 4.320 -0.000 0.000 0.203 43 K C 1.076 177.258 176.600 -0.697 0.000 1.052 43 K CA 0.893 56.933 56.287 -0.412 0.000 0.948 43 K CB 0.155 32.384 32.500 -0.452 0.000 0.728 43 K HN 0.111 nan 8.250 nan 0.000 0.448 44 F N 0.223 119.966 119.950 -0.346 0.000 2.653 44 F HA 0.269 4.796 4.527 -0.001 0.000 0.304 44 F C 0.462 176.140 175.800 -0.203 0.000 1.092 44 F CA -0.688 57.113 58.000 -0.332 0.000 1.279 44 F CB 0.573 39.215 39.000 -0.597 0.000 1.044 44 F HN -0.186 nan 8.300 nan 0.000 0.564 45 A N 0.649 123.425 122.820 -0.072 0.000 2.302 45 A HA 0.331 4.651 4.320 -0.000 0.000 0.295 45 A C 1.059 178.610 177.584 -0.055 0.000 1.235 45 A CA -0.397 51.619 52.037 -0.036 0.000 0.876 45 A CB 0.440 19.420 19.000 -0.033 0.000 1.133 45 A HN 0.380 nan 8.150 nan 0.000 0.533 46 K N 2.177 122.558 120.400 -0.031 0.000 2.128 46 K HA 0.182 4.502 4.320 -0.000 0.000 0.202 46 K C 0.213 176.801 176.600 -0.021 0.000 1.050 46 K CA 0.688 56.955 56.287 -0.033 0.000 0.966 46 K CB -0.081 32.410 32.500 -0.016 0.000 0.759 46 K HN 0.673 nan 8.250 nan 0.000 0.454 47 L N 1.851 123.069 121.223 -0.008 0.000 2.365 47 L HA 0.179 4.519 4.340 -0.000 0.000 0.267 47 L C -0.119 176.751 176.870 -0.001 0.000 1.033 47 L CA -1.178 53.667 54.840 0.009 0.000 0.802 47 L CB 0.872 42.946 42.059 0.023 0.000 1.267 47 L HN 0.182 nan 8.230 nan 0.000 0.457 48 D N -0.671 119.734 120.400 0.008 0.000 2.377 48 D HA 0.058 4.698 4.640 -0.000 0.000 0.245 48 D C 0.705 177.010 176.300 0.009 0.000 1.196 48 D CA -0.582 53.416 54.000 -0.003 0.000 0.962 48 D CB 0.843 41.639 40.800 -0.005 0.000 1.127 48 D HN 0.464 nan 8.370 nan 0.000 0.471 49 K N -0.182 120.222 120.400 0.006 0.000 2.020 49 K HA -0.314 4.006 4.320 -0.000 0.000 0.212 49 K C 1.798 178.413 176.600 0.025 0.000 1.050 49 K CA 1.833 58.130 56.287 0.016 0.000 0.929 49 K CB -0.114 32.398 32.500 0.019 0.000 0.714 49 K HN 0.629 nan 8.250 nan 0.000 0.443 50 E N 0.138 120.356 120.200 0.030 0.000 2.038 50 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 50 E C 1.838 178.478 176.600 0.068 0.000 1.000 50 E CA 1.491 57.916 56.400 0.043 0.000 0.803 50 E CB 0.056 29.780 29.700 0.039 0.000 0.750 50 E HN 0.313 nan 8.360 nan 0.000 0.448 51 E N 0.180 120.432 120.200 0.087 0.000 2.072 51 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 51 E C 1.991 178.634 176.600 0.071 0.000 0.985 51 E CA 0.990 57.490 56.400 0.167 0.000 0.801 51 E CB -0.331 29.488 29.700 0.198 0.000 0.750 51 E HN 0.402 nan 8.360 nan 0.000 0.452 52 A N 1.878 124.703 122.820 0.008 0.000 1.877 52 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 52 A C 2.087 179.631 177.584 -0.066 0.000 1.186 52 A CA 1.724 53.726 52.037 -0.059 0.000 0.620 52 A CB -0.369 18.616 19.000 -0.026 0.000 0.822 52 A HN 0.127 nan 8.150 nan 0.000 0.443 53 K N -0.476 119.916 120.400 -0.014 0.000 2.148 53 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 53 K C 2.279 178.879 176.600 0.000 0.000 1.050 53 K CA 1.320 57.605 56.287 -0.004 0.000 0.942 53 K CB -0.139 32.371 32.500 0.017 0.000 0.724 53 K HN 0.344 nan 8.250 nan 0.000 0.446 54 K N 1.436 121.856 120.400 0.034 0.000 2.057 54 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 54 K C 2.109 178.727 176.600 0.031 0.000 1.049 54 K CA 1.038 57.382 56.287 0.094 0.000 0.931 54 K CB -0.583 32.053 32.500 0.227 0.000 0.714 54 K HN 0.222 nan 8.250 nan 0.000 0.440 55 L N 0.659 121.748 121.223 -0.223 0.000 2.046 55 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 55 L C 2.347 179.089 176.870 -0.213 0.000 1.077 55 L CA 1.761 56.281 54.840 -0.532 0.000 0.747 55 L CB -0.667 40.809 42.059 -0.972 0.000 0.896 55 L HN 0.151 nan 8.230 nan 0.000 0.432 56 V N -0.130 119.702 119.914 -0.137 0.000 2.343 56 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 56 V C 2.644 178.721 176.094 -0.028 0.000 1.051 56 V CA 1.838 64.097 62.300 -0.068 0.000 1.036 56 V CB -0.820 30.979 31.823 -0.040 0.000 0.654 56 V HN 0.530 nan 8.190 nan 0.000 0.451 57 E N -0.691 119.503 120.200 -0.009 0.000 2.077 57 E HA -0.292 4.058 4.350 -0.000 0.000 0.193 57 E C 2.159 178.773 176.600 0.023 0.000 0.989 57 E CA 1.242 57.651 56.400 0.015 0.000 0.800 57 E CB -0.417 29.300 29.700 0.029 0.000 0.746 57 E HN 0.869 nan 8.360 nan 0.000 0.452 58 E N 0.021 120.240 120.200 0.032 0.000 2.106 58 E HA -0.131 4.218 4.350 -0.000 0.000 0.192 58 E C 2.160 178.781 176.600 0.034 0.000 0.984 58 E CA 0.908 57.340 56.400 0.053 0.000 0.806 58 E CB -0.120 29.645 29.700 0.108 0.000 0.750 58 E HN 0.338 nan 8.360 nan 0.000 0.458 59 L N 0.424 121.653 121.223 0.010 0.000 2.109 59 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 59 L C 2.440 179.321 176.870 0.019 0.000 1.086 59 L CA 0.655 55.502 54.840 0.013 0.000 0.760 59 L CB -0.224 41.831 42.059 -0.006 0.000 0.910 59 L HN 0.227 nan 8.230 nan 0.000 0.437 60 I N -0.778 119.799 120.570 0.013 0.000 2.394 60 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 60 I C 2.448 178.578 176.117 0.022 0.000 1.136 60 I CA 0.900 62.210 61.300 0.017 0.000 1.425 60 I CB -0.150 37.859 38.000 0.015 0.000 1.079 60 I HN 0.162 nan 8.210 nan 0.000 0.425 61 S N 0.658 116.372 115.700 0.024 0.000 2.423 61 S HA -0.020 4.450 4.470 -0.000 0.000 0.231 61 S C 1.905 176.520 174.600 0.025 0.000 1.014 61 S CA 0.902 59.117 58.200 0.025 0.000 0.965 61 S CB -0.120 63.097 63.200 0.029 0.000 0.785 61 S HN 0.387 nan 8.310 nan 0.000 0.495 62 L N 0.093 121.333 121.223 0.028 0.000 2.313 62 L HA 0.101 4.440 4.340 -0.000 0.000 0.214 62 L C 1.835 178.721 176.870 0.027 0.000 1.119 62 L CA 0.849 55.705 54.840 0.027 0.000 0.809 62 L CB -0.308 41.770 42.059 0.031 0.000 0.933 62 L HN 0.558 nan 8.230 nan 0.000 0.449 63 G N -0.124 108.693 108.800 0.028 0.000 2.205 63 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.180 63 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.180 63 G C 0.211 175.133 174.900 0.037 0.000 1.004 63 G CA -0.571 44.546 45.100 0.029 0.000 0.670 63 G HN 0.161 nan 8.290 nan 0.000 0.496 64 I N 3.218 123.813 120.570 0.042 0.000 2.529 64 I HA 0.218 4.388 4.170 -0.000 0.000 0.284 64 I C 0.763 176.893 176.117 0.021 0.000 1.082 64 I CA -0.564 60.767 61.300 0.052 0.000 1.406 64 I CB 0.570 38.608 38.000 0.063 0.000 1.405 64 I HN 0.337 nan 8.210 nan 0.000 0.548 65 D N 5.538 125.942 120.400 0.007 0.000 2.400 65 D HA -0.073 4.567 4.640 -0.000 0.000 0.238 65 D C 0.646 176.923 176.300 -0.039 0.000 1.157 65 D CA -0.279 53.712 54.000 -0.016 0.000 0.889 65 D CB 1.258 42.038 40.800 -0.034 0.000 1.199 65 D HN 0.698 nan 8.370 nan 0.000 0.436 66 E N 1.345 121.532 120.200 -0.021 0.000 2.033 66 E HA -0.299 4.050 4.350 -0.000 0.000 0.199 66 E C 2.004 178.546 176.600 -0.097 0.000 1.011 66 E CA 2.011 58.402 56.400 -0.015 0.000 0.815 66 E CB -0.003 29.732 29.700 0.059 0.000 0.755 66 E HN 0.649 nan 8.360 nan 0.000 0.451 67 K N -0.547 119.714 120.400 -0.233 0.000 2.152 67 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 67 K C 1.996 178.398 176.600 -0.330 0.000 1.048 67 K CA 1.829 57.809 56.287 -0.512 0.000 0.933 67 K CB -0.283 31.643 32.500 -0.955 0.000 0.721 67 K HN 0.021 nan 8.250 nan 0.000 0.447 68 T N 1.041 115.446 114.554 -0.248 0.000 2.896 68 T HA 0.049 4.398 4.350 -0.000 0.000 0.263 68 T C 2.120 176.725 174.700 -0.158 0.000 1.050 68 T CA 1.063 63.015 62.100 -0.246 0.000 1.140 68 T CB -0.166 68.524 68.868 -0.296 0.000 0.877 68 T HN 0.463 nan 8.240 nan 0.000 0.457 69 A N 1.056 123.814 122.820 -0.102 0.000 1.933 69 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 69 A C 2.540 180.083 177.584 -0.068 0.000 1.175 69 A CA 1.184 53.185 52.037 -0.059 0.000 0.628 69 A CB -0.984 17.995 19.000 -0.036 0.000 0.814 69 A HN 0.342 nan 8.150 nan 0.000 0.444 70 V N 0.131 119.998 119.914 -0.078 0.000 2.307 70 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 70 V C 2.588 178.645 176.094 -0.061 0.000 1.045 70 V CA 2.423 64.690 62.300 -0.055 0.000 1.024 70 V CB -0.551 31.252 31.823 -0.033 0.000 0.651 70 V HN 0.608 nan 8.190 nan 0.000 0.449 71 K N 0.522 120.865 120.400 -0.095 0.000 2.097 71 K HA -0.090 4.229 4.320 -0.000 0.000 0.206 71 K C 1.786 178.353 176.600 -0.054 0.000 1.049 71 K CA 1.602 57.841 56.287 -0.080 0.000 0.933 71 K CB -0.541 31.886 32.500 -0.122 0.000 0.717 71 K HN 0.462 nan 8.250 nan 0.000 0.442 72 I N 0.227 120.763 120.570 -0.057 0.000 2.226 72 I HA -0.257 3.912 4.170 -0.000 0.000 0.245 72 I C 2.180 178.275 176.117 -0.037 0.000 1.100 72 I CA 1.275 62.559 61.300 -0.026 0.000 1.374 72 I CB -0.375 37.621 38.000 -0.007 0.000 1.057 72 I HN 0.219 nan 8.210 nan 0.000 0.413 73 A N 0.203 122.987 122.820 -0.060 0.000 2.015 73 A HA -0.194 4.125 4.320 -0.000 0.000 0.219 73 A C 1.889 179.446 177.584 -0.045 0.000 1.163 73 A CA 1.723 53.711 52.037 -0.082 0.000 0.646 73 A CB -0.425 18.512 19.000 -0.104 0.000 0.806 73 A HN 0.333 nan 8.150 nan 0.000 0.448 74 D N 0.019 120.405 120.400 -0.022 0.000 2.103 74 D HA -0.081 4.559 4.640 -0.000 0.000 0.199 74 D C 1.840 178.149 176.300 0.016 0.000 0.978 74 D CA 0.973 54.976 54.000 0.005 0.000 0.829 74 D CB -0.160 40.651 40.800 0.018 0.000 0.981 74 D HN 0.344 nan 8.370 nan 0.000 0.464 75 I N 0.217 120.793 120.570 0.010 0.000 2.480 75 I HA -0.024 4.145 4.170 -0.000 0.000 0.251 75 I C 1.000 177.128 176.117 0.019 0.000 1.124 75 I CA 0.429 61.741 61.300 0.021 0.000 1.444 75 I CB -0.477 37.534 38.000 0.018 0.000 1.098 75 I HN 0.108 nan 8.210 nan 0.000 0.428 76 L N 1.742 122.970 121.223 0.009 0.000 3.550 76 L HA -0.120 4.220 4.340 -0.000 0.000 0.523 76 L C -2.025 174.860 176.870 0.025 0.000 1.312 76 L CA -0.615 54.233 54.840 0.012 0.000 0.864 76 L CB -1.716 40.352 42.059 0.015 0.000 1.592 76 L HN 0.206 nan 8.230 nan 0.000 0.859 77 P HA -0.007 nan 4.420 nan 0.000 0.266 77 P C 0.289 177.610 177.300 0.035 0.000 1.195 77 P CA 0.457 63.579 63.100 0.037 0.000 0.768 77 P CB 0.803 32.533 31.700 0.051 0.000 0.838 78 E N 0.643 120.861 120.200 0.031 0.000 2.514 78 E HA 0.053 4.403 4.350 -0.000 0.000 0.215 78 E C -0.123 176.491 176.600 0.023 0.000 0.946 78 E CA 0.087 56.504 56.400 0.028 0.000 1.038 78 E CB 0.488 30.202 29.700 0.024 0.000 1.069 78 E HN 0.628 nan 8.360 nan 0.000 0.503 79 D N -1.424 118.990 120.400 0.024 0.000 2.610 79 D HA 0.135 4.775 4.640 -0.000 0.000 0.271 79 D C 0.761 177.072 176.300 0.020 0.000 1.174 79 D CA -0.747 53.264 54.000 0.019 0.000 0.949 79 D CB 0.474 41.283 40.800 0.016 0.000 1.430 79 D HN -0.181 nan 8.370 nan 0.000 0.467 80 L N -0.243 120.987 121.223 0.011 0.000 2.079 80 L HA -0.100 4.239 4.340 -0.000 0.000 0.210 80 L C 2.427 179.309 176.870 0.020 0.000 1.081 80 L CA 2.384 57.228 54.840 0.007 0.000 0.752 80 L CB -1.092 40.965 42.059 -0.004 0.000 0.896 80 L HN 0.746 nan 8.230 nan 0.000 0.433 81 D N -0.140 120.275 120.400 0.024 0.000 2.117 81 D HA -0.227 4.412 4.640 -0.000 0.000 0.197 81 D C 1.731 178.059 176.300 0.046 0.000 0.987 81 D CA 1.586 55.606 54.000 0.033 0.000 0.829 81 D CB -0.389 40.427 40.800 0.028 0.000 0.961 81 D HN 0.373 nan 8.370 nan 0.000 0.460 82 D N -0.425 120.001 120.400 0.043 0.000 2.144 82 D HA -0.077 4.563 4.640 -0.000 0.000 0.199 82 D C 2.058 178.404 176.300 0.076 0.000 0.984 82 D CA 0.500 54.531 54.000 0.051 0.000 0.834 82 D CB -0.242 40.584 40.800 0.043 0.000 0.955 82 D HN 0.330 nan 8.370 nan 0.000 0.465 83 L N 0.903 122.176 121.223 0.083 0.000 2.109 83 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 83 L C 2.230 179.216 176.870 0.192 0.000 1.086 83 L CA 1.309 56.233 54.840 0.140 0.000 0.760 83 L CB -0.161 41.942 42.059 0.073 0.000 0.910 83 L HN -0.135 nan 8.230 nan 0.000 0.437 84 R N -1.072 119.498 120.500 0.116 0.000 2.148 84 R HA -0.063 4.277 4.340 -0.000 0.000 0.227 84 R C 2.154 178.550 176.300 0.161 0.000 1.103 84 R CA 1.031 57.207 56.100 0.127 0.000 0.983 84 R CB -0.459 29.886 30.300 0.075 0.000 0.874 84 R HN 0.419 nan 8.270 nan 0.000 0.451 85 A N 1.119 124.014 122.820 0.125 0.000 1.930 85 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 85 A C 2.076 179.720 177.584 0.100 0.000 1.175 85 A CA 1.007 53.105 52.037 0.102 0.000 0.627 85 A CB -0.269 18.764 19.000 0.056 0.000 0.815 85 A HN 0.147 nan 8.150 nan 0.000 0.443 86 I N -2.291 118.344 120.570 0.109 0.000 2.277 86 I HA -0.152 4.017 4.170 -0.000 0.000 0.243 86 I C 0.552 176.666 176.117 -0.004 0.000 1.094 86 I CA 0.753 62.071 61.300 0.031 0.000 1.393 86 I CB -0.222 37.790 38.000 0.019 0.000 1.078 86 I HN 0.279 nan 8.210 nan 0.000 0.417 87 Y N 1.032 121.363 120.300 0.053 0.000 2.851 87 Y HA 0.061 4.611 4.550 -0.000 0.000 0.369 87 Y C -0.003 175.949 175.900 0.087 0.000 1.226 87 Y CA -0.582 57.548 58.100 0.050 0.000 1.949 87 Y CB -1.109 37.362 38.460 0.019 0.000 2.059 87 Y HN 0.065 nan 8.280 nan 0.000 0.420 88 Y N 3.101 123.426 120.300 0.042 0.000 2.442 88 Y HA 0.129 4.679 4.550 -0.000 0.000 0.330 88 Y C 0.816 176.733 175.900 0.029 0.000 1.129 88 Y CA -0.827 57.290 58.100 0.029 0.000 1.365 88 Y CB 0.442 38.900 38.460 -0.004 0.000 1.233 88 Y HN 0.373 nan 8.280 nan 0.000 0.529 89 K N 3.339 123.444 120.400 -0.492 0.000 3.130 89 K HA -0.269 4.050 4.320 -0.000 0.000 0.282 89 K C -0.608 175.906 176.600 -0.143 0.000 1.145 89 K CA 0.938 56.976 56.287 -0.416 0.000 0.831 89 K CB -1.174 30.985 32.500 -0.569 0.000 1.226 89 K HN 0.825 nan 8.250 nan 0.000 0.478 90 R N -0.039 120.444 120.500 -0.028 0.000 2.744 90 R HA 0.389 4.728 4.340 -0.000 0.000 0.279 90 R C 0.052 176.395 176.300 0.072 0.000 0.977 90 R CA -0.082 56.053 56.100 0.058 0.000 0.906 90 R CB 1.342 31.737 30.300 0.159 0.000 1.197 90 R HN 0.201 nan 8.270 nan 0.000 0.463 91 E N 2.090 122.315 120.200 0.041 0.000 2.392 91 E HA 0.073 4.422 4.350 -0.000 0.000 0.264 91 E C -0.397 176.164 176.600 -0.066 0.000 1.024 91 E CA -0.366 56.028 56.400 -0.009 0.000 0.903 91 E CB 0.448 30.137 29.700 -0.019 0.000 0.963 91 E HN 0.376 nan 8.360 nan 0.000 0.432 92 L N 4.632 125.783 121.223 -0.121 0.000 2.462 92 L HA 0.234 4.573 4.340 -0.000 0.000 0.272 92 L C -1.712 174.975 176.870 -0.306 0.000 1.166 92 L CA -1.331 53.346 54.840 -0.273 0.000 0.880 92 L CB 0.644 42.602 42.059 -0.168 0.000 1.142 92 L HN 0.547 nan 8.230 nan 0.000 0.473 93 P HA -0.038 nan 4.420 nan 0.000 0.265 93 P C 0.375 177.569 177.300 -0.176 0.000 1.187 93 P CA 0.120 63.036 63.100 -0.307 0.000 0.766 93 P CB 0.465 31.940 31.700 -0.375 0.000 0.820 94 E N 1.212 121.351 120.200 -0.103 0.000 2.209 94 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 94 E C 1.312 177.876 176.600 -0.059 0.000 0.993 94 E CA 1.690 58.049 56.400 -0.068 0.000 0.819 94 E CB -1.014 28.660 29.700 -0.043 0.000 0.745 94 E HN 0.786 nan 8.360 nan 0.000 0.477 95 N N -0.609 118.054 118.700 -0.061 0.000 2.451 95 N HA 0.429 5.169 4.740 -0.000 0.000 0.264 95 N C 1.387 176.867 175.510 -0.051 0.000 1.167 95 N CA 0.393 53.418 53.050 -0.041 0.000 0.898 95 N CB 0.821 39.296 38.487 -0.020 0.000 1.176 95 N HN 0.195 nan 8.380 nan 0.000 0.507 96 A N 1.592 124.362 122.820 -0.082 0.000 1.883 96 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 96 A C 2.253 179.814 177.584 -0.039 0.000 1.186 96 A CA 1.177 53.162 52.037 -0.088 0.000 0.624 96 A CB -0.264 18.668 19.000 -0.115 0.000 0.822 96 A HN 0.306 nan 8.150 nan 0.000 0.444 97 E N -0.484 119.699 120.200 -0.029 0.000 2.118 97 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 97 E C 2.106 178.706 176.600 0.000 0.000 0.992 97 E CA 1.316 57.709 56.400 -0.011 0.000 0.804 97 E CB -0.541 29.152 29.700 -0.011 0.000 0.741 97 E HN 0.712 nan 8.360 nan 0.000 0.458 98 E N 0.598 120.798 120.200 -0.000 0.000 2.110 98 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 98 E C 2.209 178.823 176.600 0.023 0.000 0.988 98 E CA 0.847 57.254 56.400 0.012 0.000 0.804 98 E CB -0.431 29.275 29.700 0.010 0.000 0.745 98 E HN 0.408 nan 8.360 nan 0.000 0.458 99 I N 0.261 120.842 120.570 0.019 0.000 2.179 99 I HA -0.237 3.932 4.170 -0.000 0.000 0.242 99 I C 2.743 178.884 176.117 0.040 0.000 1.088 99 I CA 1.491 62.811 61.300 0.033 0.000 1.357 99 I CB -0.387 37.633 38.000 0.034 0.000 1.051 99 I HN 0.260 nan 8.210 nan 0.000 0.409 100 L N 0.455 121.696 121.223 0.030 0.000 2.083 100 L HA -0.218 4.121 4.340 -0.000 0.000 0.209 100 L C 2.840 179.737 176.870 0.044 0.000 1.083 100 L CA 1.616 56.477 54.840 0.035 0.000 0.752 100 L CB -0.713 41.360 42.059 0.023 0.000 0.899 100 L HN 0.278 nan 8.230 nan 0.000 0.433 101 E N 0.824 121.048 120.200 0.038 0.000 2.072 101 E HA -0.191 4.158 4.350 -0.000 0.000 0.191 101 E C 2.034 178.674 176.600 0.067 0.000 0.985 101 E CA 1.180 57.605 56.400 0.041 0.000 0.801 101 E CB -0.313 29.404 29.700 0.029 0.000 0.750 101 E HN 0.551 nan 8.360 nan 0.000 0.452 102 I N 0.222 120.842 120.570 0.083 0.000 2.179 102 I HA -0.218 3.951 4.170 -0.000 0.000 0.242 102 I C 2.645 178.900 176.117 0.229 0.000 1.088 102 I CA 1.407 62.792 61.300 0.143 0.000 1.357 102 I CB -0.375 37.699 38.000 0.124 0.000 1.051 102 I HN 0.205 nan 8.210 nan 0.000 0.409 103 V N 0.678 120.682 119.914 0.149 0.000 2.343 103 V HA -0.293 3.826 4.120 -0.000 0.000 0.247 103 V C 2.573 178.782 176.094 0.190 0.000 1.051 103 V CA 1.816 64.207 62.300 0.150 0.000 1.036 103 V CB -0.797 31.066 31.823 0.066 0.000 0.654 103 V HN 0.390 nan 8.190 nan 0.000 0.451 104 R N 0.086 120.657 120.500 0.119 0.000 2.200 104 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 104 R C 2.212 178.555 176.300 0.072 0.000 1.127 104 R CA 1.283 57.431 56.100 0.081 0.000 0.989 104 R CB -0.113 30.215 30.300 0.048 0.000 0.869 104 R HN 0.518 nan 8.270 nan 0.000 0.459 105 K N -1.098 119.354 120.400 0.087 0.000 2.365 105 K HA -0.128 4.192 4.320 -0.000 0.000 0.199 105 K C 0.869 177.366 176.600 -0.172 0.000 1.045 105 K CA 0.970 57.222 56.287 -0.058 0.000 0.962 105 K CB 0.180 32.601 32.500 -0.132 0.000 0.759 105 K HN 0.302 nan 8.250 nan 0.000 0.469 106 Y N 0.237 120.538 120.300 0.002 0.000 2.449 106 Y HA 0.223 4.772 4.550 -0.001 0.000 0.254 106 Y C 1.072 176.970 175.900 -0.003 0.000 1.140 106 Y CA -0.319 57.781 58.100 0.000 0.000 1.272 106 Y CB 0.259 38.720 38.460 0.003 0.000 1.114 106 Y HN -0.122 nan 8.280 nan 0.000 0.525 107 I N 0.000 120.645 120.570 0.125 0.000 2.984 107 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 107 I CA 0.000 61.342 61.300 0.069 0.000 1.566 107 I CB 0.000 38.034 38.000 0.057 0.000 1.214 107 I HN 0.000 nan 8.210 nan 0.000 0.494