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 2ga1_1_B DATA FIRST_RESID 2 DATA SEQUENCE NKKTQLLEVI AALPEELVDQ ALNYVQXLQN PIQITPGVCG GQARIRNTRI DATA SEQUENCE PVWTLVAYRQ QGAPDKELLA NYPGLTAEDL SAAWHYYEQN PEQIDREIAQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.511 175.510 0.002 0.000 1.280 2 N CA 0.000 53.051 53.050 0.001 0.000 0.885 2 N CB 0.000 38.488 38.487 0.001 0.000 1.341 3 K N 1.736 122.137 120.400 0.003 0.000 2.031 3 K HA -0.023 4.296 4.320 -0.001 0.000 0.205 3 K C 1.600 178.203 176.600 0.005 0.000 1.049 3 K CA 1.132 57.421 56.287 0.004 0.000 0.939 3 K CB 0.104 32.606 32.500 0.005 0.000 0.717 3 K HN 0.433 nan 8.250 nan 0.000 0.438 4 K N 0.333 120.735 120.400 0.004 0.000 2.044 4 K HA -0.146 4.173 4.320 -0.001 0.000 0.210 4 K C 2.046 178.649 176.600 0.005 0.000 1.049 4 K CA 1.992 58.282 56.287 0.005 0.000 0.927 4 K CB -0.058 32.444 32.500 0.003 0.000 0.713 4 K HN 0.107 nan 8.250 nan 0.000 0.443 5 T N 0.506 115.062 114.554 0.004 0.000 2.708 5 T HA -0.198 4.152 4.350 -0.001 0.000 0.266 5 T C 1.766 176.468 174.700 0.003 0.000 1.037 5 T CA 1.305 63.407 62.100 0.003 0.000 1.146 5 T CB -0.187 68.682 68.868 0.002 0.000 0.865 5 T HN 0.344 nan 8.240 nan 0.000 0.435 6 Q N 0.056 119.858 119.800 0.003 0.000 2.077 6 Q HA -0.164 4.176 4.340 -0.001 0.000 0.206 6 Q C 2.302 178.304 176.000 0.004 0.000 0.989 6 Q CA 1.420 57.224 55.803 0.003 0.000 0.853 6 Q CB -0.272 28.468 28.738 0.003 0.000 0.907 6 Q HN 0.352 nan 8.270 nan 0.000 0.418 7 L N 0.443 121.670 121.223 0.007 0.000 2.093 7 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 7 L C 2.157 179.032 176.870 0.009 0.000 1.085 7 L CA 1.335 56.180 54.840 0.009 0.000 0.755 7 L CB -0.724 41.344 42.059 0.015 0.000 0.904 7 L HN 0.376 nan 8.230 nan 0.000 0.435 8 L N -0.326 120.901 121.223 0.007 0.000 2.042 8 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 8 L C 2.346 179.219 176.870 0.005 0.000 1.076 8 L CA 1.848 56.692 54.840 0.006 0.000 0.749 8 L CB -0.769 41.293 42.059 0.005 0.000 0.893 8 L HN 0.400 nan 8.230 nan 0.000 0.432 9 E N -0.995 119.207 120.200 0.003 0.000 2.077 9 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 9 E C 2.188 178.788 176.600 0.001 0.000 0.989 9 E CA 1.439 57.840 56.400 0.002 0.000 0.800 9 E CB -0.205 29.496 29.700 0.001 0.000 0.746 9 E HN 0.429 nan 8.360 nan 0.000 0.452 10 V N 1.797 121.712 119.914 0.001 0.000 2.295 10 V HA -0.251 3.869 4.120 -0.001 0.000 0.246 10 V C 2.265 178.359 176.094 0.001 0.000 1.049 10 V CA 1.272 63.572 62.300 -0.000 0.000 1.024 10 V CB -0.305 31.517 31.823 -0.001 0.000 0.648 10 V HN 0.298 nan 8.190 nan 0.000 0.447 11 I N 0.468 121.041 120.570 0.004 0.000 2.315 11 I HA -0.175 3.995 4.170 -0.001 0.000 0.248 11 I C 2.674 178.794 176.117 0.004 0.000 1.117 11 I CA 1.765 63.069 61.300 0.006 0.000 1.404 11 I CB -1.460 36.546 38.000 0.010 0.000 1.071 11 I HN 0.320 nan 8.210 nan 0.000 0.419 12 A N 0.722 123.544 122.820 0.004 0.000 2.019 12 A HA -0.050 4.270 4.320 -0.001 0.000 0.219 12 A C 2.288 179.873 177.584 0.001 0.000 1.164 12 A CA 1.769 53.808 52.037 0.003 0.000 0.644 12 A CB -0.453 18.549 19.000 0.002 0.000 0.805 12 A HN 0.418 nan 8.150 nan 0.000 0.449 13 A N -1.491 121.329 122.820 0.000 0.000 2.308 13 A HA 0.490 4.810 4.320 -0.001 0.000 0.217 13 A C 0.637 178.220 177.584 -0.002 0.000 1.216 13 A CA -0.301 51.736 52.037 -0.001 0.000 0.864 13 A CB -0.322 18.677 19.000 -0.002 0.000 0.902 13 A HN 0.469 nan 8.150 nan 0.000 0.499 14 L N 1.480 122.703 121.223 -0.001 0.000 2.455 14 L HA 0.353 4.693 4.340 -0.001 0.000 0.272 14 L C -2.372 174.497 176.870 -0.002 0.000 1.174 14 L CA -1.587 53.251 54.840 -0.003 0.000 0.869 14 L CB 0.056 42.115 42.059 -0.001 0.000 1.130 14 L HN -0.002 nan 8.230 nan 0.000 0.474 15 P HA 0.109 nan 4.420 nan 0.000 0.264 15 P C 0.564 177.864 177.300 -0.001 0.000 1.183 15 P CA 0.734 63.832 63.100 -0.003 0.000 0.763 15 P CB 0.480 32.178 31.700 -0.004 0.000 0.807 16 E N 3.475 123.675 120.200 0.000 0.000 2.171 16 E HA -0.256 4.094 4.350 -0.001 0.000 0.197 16 E C 1.469 178.070 176.600 0.002 0.000 0.997 16 E CA 1.632 58.033 56.400 0.002 0.000 0.810 16 E CB -0.981 28.720 29.700 0.002 0.000 0.738 16 E HN 0.752 nan 8.360 nan 0.000 0.467 17 E N 0.135 120.336 120.200 0.001 0.000 2.472 17 E HA -0.054 4.296 4.350 -0.001 0.000 0.200 17 E C 1.695 178.296 176.600 0.001 0.000 1.046 17 E CA 0.887 57.287 56.400 0.001 0.000 0.871 17 E CB -0.144 29.556 29.700 -0.000 0.000 0.806 17 E HN 0.596 nan 8.360 nan 0.000 0.533 18 L N 0.374 121.597 121.223 0.000 0.000 2.693 18 L HA 0.120 4.459 4.340 -0.001 0.000 0.235 18 L C 2.118 178.991 176.870 0.005 0.000 1.127 18 L CA -0.200 54.639 54.840 -0.001 0.000 0.914 18 L CB 0.467 42.522 42.059 -0.007 0.000 1.193 18 L HN -0.106 nan 8.230 nan 0.000 0.502 19 V N 0.294 120.212 119.914 0.008 0.000 2.287 19 V HA -0.309 3.811 4.120 -0.001 0.000 0.248 19 V C 2.073 178.178 176.094 0.019 0.000 1.053 19 V CA 2.127 64.434 62.300 0.013 0.000 1.027 19 V CB -0.293 31.537 31.823 0.011 0.000 0.646 19 V HN 0.431 nan 8.190 nan 0.000 0.447 20 D N -0.489 119.922 120.400 0.017 0.000 2.123 20 D HA -0.194 4.446 4.640 -0.001 0.000 0.196 20 D C 2.368 178.688 176.300 0.032 0.000 0.992 20 D CA 1.374 55.388 54.000 0.022 0.000 0.833 20 D CB -0.237 40.573 40.800 0.018 0.000 0.954 20 D HN 0.536 nan 8.370 nan 0.000 0.455 21 Q N -0.081 119.736 119.800 0.029 0.000 2.119 21 Q HA 0.001 4.341 4.340 -0.001 0.000 0.201 21 Q C 2.169 178.206 176.000 0.062 0.000 0.972 21 Q CA 1.219 57.045 55.803 0.039 0.000 0.847 21 Q CB -0.042 28.706 28.738 0.017 0.000 0.903 21 Q HN 0.223 nan 8.270 nan 0.000 0.433 22 A N 0.819 123.667 122.820 0.046 0.000 1.898 22 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 22 A C 2.023 179.667 177.584 0.100 0.000 1.181 22 A CA 1.050 53.127 52.037 0.067 0.000 0.620 22 A CB -0.558 18.463 19.000 0.035 0.000 0.819 22 A HN 0.346 nan 8.150 nan 0.000 0.442 23 L N 0.918 122.181 121.223 0.066 0.000 2.046 23 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 23 L C 2.087 178.993 176.870 0.060 0.000 1.077 23 L CA 2.441 57.314 54.840 0.055 0.000 0.747 23 L CB -0.864 41.216 42.059 0.035 0.000 0.896 23 L HN 0.569 nan 8.230 nan 0.000 0.432 24 N N -1.394 117.347 118.700 0.068 0.000 2.104 24 N HA -0.308 4.431 4.740 -0.001 0.000 0.190 24 N C 2.107 177.666 175.510 0.082 0.000 1.024 24 N CA 1.785 54.874 53.050 0.064 0.000 0.853 24 N CB -0.290 38.236 38.487 0.066 0.000 1.008 24 N HN 0.525 nan 8.380 nan 0.000 0.424 25 Y N 2.049 122.350 120.300 0.002 0.000 2.114 25 Y HA -0.191 4.359 4.550 -0.001 0.000 0.284 25 Y C 2.544 178.444 175.900 0.000 0.000 1.143 25 Y CA 2.138 60.239 58.100 0.001 0.000 1.135 25 Y CB -0.583 37.877 38.460 0.000 0.000 0.980 25 Y HN 0.025 nan 8.280 nan 0.000 0.499 26 V N -1.061 118.901 119.914 0.080 0.000 2.515 26 V HA -0.170 3.950 4.120 -0.001 0.000 0.250 26 V C 1.204 177.262 176.094 -0.060 0.000 1.058 26 V CA 0.946 63.242 62.300 -0.006 0.000 1.064 26 V CB -1.088 30.771 31.823 0.060 0.000 0.675 26 V HN 0.389 nan 8.190 nan 0.000 0.461 30 Q N 0.814 120.561 119.800 -0.089 0.000 2.436 30 Q HA 0.049 4.388 4.340 -0.001 0.000 0.209 30 Q C 0.612 176.584 176.000 -0.047 0.000 0.965 30 Q CA 0.625 56.394 55.803 -0.056 0.000 0.910 30 Q CB -0.214 28.500 28.738 -0.039 0.000 0.980 30 Q HN 0.267 nan 8.270 nan 0.000 0.491 31 N N 1.720 120.389 118.700 -0.051 0.000 2.420 31 N HA 0.035 4.774 4.740 -0.001 0.000 0.262 31 N C -2.054 173.428 175.510 -0.046 0.000 1.144 31 N CA -1.698 51.333 53.050 -0.031 0.000 0.952 31 N CB 1.341 39.816 38.487 -0.019 0.000 1.081 31 N HN -0.159 nan 8.380 nan 0.000 0.480 32 P HA 0.054 nan 4.420 nan 0.000 0.226 32 P C -0.124 177.125 177.300 -0.084 0.000 1.153 32 P CA 0.770 63.831 63.100 -0.064 0.000 0.777 32 P CB 0.283 31.945 31.700 -0.063 0.000 0.794 33 I N 0.078 120.604 120.570 -0.073 0.000 2.392 33 I HA 0.348 4.517 4.170 -0.001 0.000 0.295 33 I C 0.267 176.316 176.117 -0.114 0.000 0.985 33 I CA -0.877 60.350 61.300 -0.123 0.000 1.221 33 I CB 1.071 38.988 38.000 -0.139 0.000 1.366 33 I HN -0.039 nan 8.210 nan 0.000 0.467 34 Q N 5.737 125.454 119.800 -0.140 0.000 2.375 34 Q HA 0.687 5.027 4.340 -0.001 0.000 0.271 34 Q C -1.827 174.108 176.000 -0.108 0.000 1.074 34 Q CA -0.613 55.129 55.803 -0.102 0.000 0.808 34 Q CB 2.638 31.323 28.738 -0.087 0.000 1.327 34 Q HN 0.601 nan 8.270 nan 0.000 0.441 35 I N 2.754 123.285 120.570 -0.065 0.000 2.418 35 I HA 0.397 4.567 4.170 -0.001 0.000 0.287 35 I C -1.050 175.057 176.117 -0.018 0.000 1.008 35 I CA -0.478 60.797 61.300 -0.042 0.000 1.104 35 I CB 2.357 40.350 38.000 -0.012 0.000 1.264 35 I HN 0.567 nan 8.210 nan 0.000 0.438 36 T N 6.171 120.717 114.554 -0.013 0.000 3.050 36 T HA 0.334 4.684 4.350 -0.001 0.000 0.310 36 T C -2.648 172.055 174.700 0.005 0.000 0.978 36 T CA -1.316 60.782 62.100 -0.003 0.000 1.013 36 T CB 1.582 70.445 68.868 -0.008 0.000 1.000 36 T HN 0.164 nan 8.240 nan 0.000 0.447 37 P HA 0.252 nan 4.420 nan 0.000 0.265 37 P C 1.156 178.463 177.300 0.012 0.000 1.193 37 P CA 0.881 63.989 63.100 0.013 0.000 0.765 37 P CB 0.316 32.024 31.700 0.014 0.000 0.823 38 G N 1.090 109.899 108.800 0.014 0.000 2.168 38 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.263 38 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.263 38 G C -0.067 174.841 174.900 0.013 0.000 0.977 38 G CA 0.095 45.203 45.100 0.014 0.000 0.659 38 G HN 0.532 nan 8.290 nan 0.000 0.533 39 V N -0.073 119.848 119.914 0.011 0.000 2.448 39 V HA 0.479 4.599 4.120 -0.001 0.000 0.295 39 V C 1.459 177.561 176.094 0.015 0.000 1.025 39 V CA -0.172 62.133 62.300 0.008 0.000 0.859 39 V CB 1.286 33.107 31.823 -0.003 0.000 0.988 39 V HN 0.925 nan 8.190 nan 0.000 0.431 40 C N 3.803 123.116 119.300 0.023 0.000 4.114 40 C HA -0.138 4.322 4.460 -0.001 0.000 0.300 40 C C 1.726 176.761 174.990 0.075 0.000 1.423 40 C CA 0.718 59.766 59.018 0.049 0.000 2.034 40 C CB -2.333 25.425 27.740 0.031 0.000 1.299 40 C HN 2.031 nan 8.230 nan 0.000 0.727 41 G N -1.138 107.695 108.800 0.055 0.000 2.179 41 G HA2 0.151 4.111 3.960 -0.001 0.000 0.257 41 G HA3 0.151 4.111 3.960 -0.001 0.000 0.257 41 G C 1.501 176.424 174.900 0.039 0.000 1.010 41 G CA 1.044 46.172 45.100 0.047 0.000 0.736 41 G HN 2.639 nan 8.290 nan 0.000 0.513 42 G N -1.780 107.039 108.800 0.033 0.000 2.184 42 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.264 42 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.264 42 G C 0.406 175.325 174.900 0.033 0.000 0.975 42 G CA 1.193 46.308 45.100 0.026 0.000 0.642 42 G HN 1.223 nan 8.290 nan 0.000 0.536 43 Q N 0.316 120.148 119.800 0.054 0.000 2.373 43 Q HA 0.584 4.924 4.340 -0.001 0.000 0.255 43 Q C 0.843 176.846 176.000 0.005 0.000 0.980 43 Q CA 0.082 55.930 55.803 0.076 0.000 0.882 43 Q CB 0.853 29.702 28.738 0.185 0.000 1.249 43 Q HN 0.829 nan 8.270 nan 0.000 0.438 44 A N 2.876 125.661 122.820 -0.058 0.000 2.540 44 A HA 0.240 4.559 4.320 -0.001 0.000 0.239 44 A C -0.029 177.420 177.584 -0.225 0.000 1.061 44 A CA 0.204 52.085 52.037 -0.260 0.000 0.758 44 A CB 0.030 18.588 19.000 -0.736 0.000 0.991 44 A HN 0.797 nan 8.150 nan 0.000 0.502 45 R N 1.671 122.036 120.500 -0.225 0.000 2.781 45 R HA 0.619 4.958 4.340 -0.001 0.000 0.269 45 R C -1.255 174.924 176.300 -0.202 0.000 1.025 45 R CA -1.053 54.929 56.100 -0.197 0.000 0.914 45 R CB 0.664 30.877 30.300 -0.146 0.000 1.236 45 R HN 0.364 nan 8.270 nan 0.000 0.465 46 I N 1.988 122.434 120.570 -0.207 0.000 2.556 46 I HA 0.134 4.304 4.170 -0.001 0.000 0.284 46 I C 1.038 177.067 176.117 -0.147 0.000 1.114 46 I CA -0.225 60.963 61.300 -0.187 0.000 1.418 46 I CB 0.478 38.347 38.000 -0.219 0.000 1.394 46 I HN 0.651 nan 8.210 nan 0.000 0.552 47 R N 6.565 126.992 120.500 -0.122 0.000 2.504 47 R HA -0.089 4.250 4.340 -0.001 0.000 0.291 47 R C 0.339 176.590 176.300 -0.083 0.000 0.974 47 R CA 0.413 56.456 56.100 -0.096 0.000 1.077 47 R CB 0.001 30.249 30.300 -0.087 0.000 0.926 47 R HN 0.673 nan 8.270 nan 0.000 0.407 48 N N 0.773 119.433 118.700 -0.068 0.000 2.782 48 N HA -0.185 4.555 4.740 -0.001 0.000 0.251 48 N C -0.802 174.673 175.510 -0.059 0.000 1.101 48 N CA 1.801 54.821 53.050 -0.051 0.000 0.764 48 N CB -1.369 37.095 38.487 -0.038 0.000 1.122 48 N HN 0.852 nan 8.380 nan 0.000 0.561 49 T N -5.005 109.500 114.554 -0.082 0.000 2.907 49 T HA 0.598 4.948 4.350 -0.001 0.000 0.290 49 T C 0.488 175.130 174.700 -0.097 0.000 1.066 49 T CA -0.690 61.352 62.100 -0.096 0.000 1.012 49 T CB 2.178 70.957 68.868 -0.148 0.000 1.184 49 T HN -0.058 nan 8.240 nan 0.000 0.522 50 R N 0.322 120.765 120.500 -0.096 0.000 2.694 50 R HA 0.444 4.784 4.340 -0.001 0.000 0.334 50 R C -0.122 176.093 176.300 -0.142 0.000 1.143 50 R CA -0.354 55.694 56.100 -0.087 0.000 1.073 50 R CB -1.279 28.995 30.300 -0.042 0.000 1.366 50 R HN 0.681 nan 8.270 nan 0.000 0.577 51 I N 2.229 122.665 120.570 -0.224 0.000 2.310 51 I HA 0.315 4.485 4.170 -0.001 0.000 0.287 51 I C -2.423 173.503 176.117 -0.318 0.000 1.073 51 I CA -2.566 58.528 61.300 -0.345 0.000 1.216 51 I CB 1.546 39.214 38.000 -0.554 0.000 1.415 51 I HN -0.072 nan 8.210 nan 0.000 0.480 52 P HA 0.055 nan 4.420 nan 0.000 0.271 52 P C 1.167 178.257 177.300 -0.350 0.000 1.216 52 P CA -0.199 62.706 63.100 -0.325 0.000 0.776 52 P CB 1.069 32.507 31.700 -0.436 0.000 0.881 53 V N 3.371 123.165 119.914 -0.200 0.000 2.324 53 V HA -0.225 3.894 4.120 -0.001 0.000 0.250 53 V C 2.007 178.079 176.094 -0.037 0.000 1.060 53 V CA 2.000 64.230 62.300 -0.116 0.000 1.042 53 V CB -1.353 30.431 31.823 -0.065 0.000 0.650 53 V HN 0.781 nan 8.190 nan 0.000 0.450 54 W N 0.418 121.684 121.300 -0.058 0.000 2.392 54 W HA -0.142 4.518 4.660 -0.000 0.000 0.279 54 W C 1.747 178.212 176.519 -0.090 0.000 1.225 54 W CA 1.414 58.709 57.345 -0.082 0.000 1.233 54 W CB -1.551 27.868 29.460 -0.069 0.000 1.122 54 W HN 0.292 nan 8.180 nan 0.000 0.561 55 T N 2.669 116.714 114.554 -0.848 0.000 2.821 55 T HA -0.118 4.231 4.350 -0.001 0.000 0.267 55 T C 2.161 176.703 174.700 -0.264 0.000 1.046 55 T CA 1.701 63.267 62.100 -0.889 0.000 1.139 55 T CB -0.587 67.705 68.868 -0.959 0.000 0.871 55 T HN 0.129 nan 8.240 nan 0.000 0.454 56 L N 0.759 121.928 121.223 -0.089 0.000 2.046 56 L HA -0.077 4.263 4.340 -0.001 0.000 0.208 56 L C 2.687 179.755 176.870 0.330 0.000 1.077 56 L CA 0.876 55.821 54.840 0.175 0.000 0.747 56 L CB -0.726 41.359 42.059 0.044 0.000 0.896 56 L HN 0.138 nan 8.230 nan 0.000 0.432 57 V N -0.002 120.049 119.914 0.227 0.000 2.358 57 V HA -0.270 3.850 4.120 -0.001 0.000 0.246 57 V C 2.757 178.868 176.094 0.028 0.000 1.047 57 V CA 1.766 64.123 62.300 0.095 0.000 1.035 57 V CB -0.906 30.768 31.823 -0.248 0.000 0.658 57 V HN 0.469 nan 8.190 nan 0.000 0.452 58 A N -0.845 121.986 122.820 0.019 0.000 1.877 58 A HA -0.237 4.083 4.320 -0.001 0.000 0.216 58 A C 2.099 179.675 177.584 -0.014 0.000 1.186 58 A CA 1.989 54.022 52.037 -0.007 0.000 0.620 58 A CB -0.827 18.171 19.000 -0.002 0.000 0.822 58 A HN 0.533 nan 8.150 nan 0.000 0.443 59 Y N -0.334 120.009 120.300 0.072 0.000 2.165 59 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 59 Y C 2.567 178.510 175.900 0.071 0.000 1.155 59 Y CA 1.592 59.735 58.100 0.071 0.000 1.164 59 Y CB -0.584 37.926 38.460 0.083 0.000 0.978 59 Y HN 0.350 nan 8.280 nan 0.000 0.513 60 R N 0.345 120.985 120.500 0.234 0.000 2.083 60 R HA -0.226 4.114 4.340 -0.001 0.000 0.237 60 R C 2.119 178.451 176.300 0.052 0.000 1.137 60 R CA 2.011 58.177 56.100 0.110 0.000 0.951 60 R CB -0.253 30.028 30.300 -0.031 0.000 0.851 60 R HN 0.429 nan 8.270 nan 0.000 0.434 61 Q N -0.145 119.679 119.800 0.041 0.000 2.170 61 Q HA -0.201 4.139 4.340 -0.001 0.000 0.203 61 Q C 1.772 177.800 176.000 0.048 0.000 0.976 61 Q CA 1.564 57.386 55.803 0.031 0.000 0.858 61 Q CB 0.082 28.837 28.738 0.029 0.000 0.907 61 Q HN 0.528 nan 8.270 nan 0.000 0.433 62 Q N -1.091 118.754 119.800 0.075 0.000 2.444 62 Q HA 0.071 4.411 4.340 -0.001 0.000 0.206 62 Q C 0.663 176.713 176.000 0.084 0.000 0.948 62 Q CA 0.474 56.327 55.803 0.084 0.000 0.946 62 Q CB 0.700 29.509 28.738 0.118 0.000 1.027 62 Q HN 0.522 nan 8.270 nan 0.000 0.513 63 G N -0.018 108.827 108.800 0.076 0.000 2.168 63 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.197 63 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.197 63 G C 0.085 175.021 174.900 0.059 0.000 0.997 63 G CA -0.265 44.868 45.100 0.055 0.000 0.658 63 G HN 0.442 nan 8.290 nan 0.000 0.513 64 A N 1.787 124.659 122.820 0.088 0.000 2.404 64 A HA 0.675 4.995 4.320 -0.001 0.000 0.273 64 A C -0.923 176.709 177.584 0.080 0.000 1.144 64 A CA -0.576 51.505 52.037 0.073 0.000 0.806 64 A CB 0.348 19.400 19.000 0.086 0.000 1.080 64 A HN 0.275 nan 8.150 nan 0.000 0.509 65 P HA 0.148 nan 4.420 nan 0.000 0.274 65 P C -0.246 177.116 177.300 0.104 0.000 1.256 65 P CA -0.321 62.821 63.100 0.069 0.000 0.795 65 P CB 0.789 32.515 31.700 0.044 0.000 1.038 66 D N 0.576 121.058 120.400 0.137 0.000 2.149 66 D HA -0.188 4.452 4.640 -0.001 0.000 0.198 66 D C 1.858 178.220 176.300 0.103 0.000 0.990 66 D CA 1.693 55.797 54.000 0.174 0.000 0.839 66 D CB -0.307 40.613 40.800 0.200 0.000 0.948 66 D HN 0.589 nan 8.370 nan 0.000 0.460 67 K N 1.027 121.468 120.400 0.067 0.000 2.063 67 K HA -0.197 4.123 4.320 -0.001 0.000 0.208 67 K C 2.002 178.611 176.600 0.015 0.000 1.048 67 K CA 1.412 57.720 56.287 0.036 0.000 0.928 67 K CB -0.272 32.242 32.500 0.024 0.000 0.713 67 K HN 0.098 nan 8.250 nan 0.000 0.442 68 E N 1.082 121.288 120.200 0.010 0.000 2.072 68 E HA -0.124 4.226 4.350 -0.001 0.000 0.191 68 E C 2.183 178.753 176.600 -0.049 0.000 0.985 68 E CA 0.908 57.289 56.400 -0.031 0.000 0.801 68 E CB -0.024 29.654 29.700 -0.037 0.000 0.750 68 E HN 0.360 nan 8.360 nan 0.000 0.452 69 L N 0.668 121.902 121.223 0.019 0.000 2.012 69 L HA -0.233 4.106 4.340 -0.001 0.000 0.210 69 L C 2.595 179.511 176.870 0.077 0.000 1.073 69 L CA 1.024 55.904 54.840 0.066 0.000 0.748 69 L CB -0.443 41.721 42.059 0.176 0.000 0.891 69 L HN 0.268 nan 8.230 nan 0.000 0.431 70 L N -0.563 120.696 121.223 0.059 0.000 2.131 70 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 70 L C 2.774 179.651 176.870 0.012 0.000 1.092 70 L CA 1.040 55.908 54.840 0.047 0.000 0.759 70 L CB -0.726 41.351 42.059 0.030 0.000 0.903 70 L HN 0.272 nan 8.230 nan 0.000 0.435 71 A N 0.238 123.042 122.820 -0.026 0.000 1.970 71 A HA -0.132 4.188 4.320 -0.001 0.000 0.216 71 A C 1.870 179.389 177.584 -0.108 0.000 1.170 71 A CA 1.454 53.458 52.037 -0.054 0.000 0.645 71 A CB -0.376 18.590 19.000 -0.057 0.000 0.816 71 A HN 0.406 nan 8.150 nan 0.000 0.447 72 N N -1.587 116.996 118.700 -0.195 0.000 2.416 72 N HA 0.069 4.808 4.740 -0.001 0.000 0.177 72 N C -0.807 174.451 175.510 -0.419 0.000 1.036 72 N CA 0.638 53.473 53.050 -0.359 0.000 0.901 72 N CB -0.025 38.167 38.487 -0.492 0.000 0.976 72 N HN 0.504 nan 8.380 nan 0.000 0.444 73 Y N 0.137 120.395 120.300 -0.070 0.000 2.555 73 Y HA 0.337 4.887 4.550 -0.001 0.000 0.326 73 Y C -1.710 174.158 175.900 -0.053 0.000 0.984 73 Y CA -2.464 55.598 58.100 -0.063 0.000 1.298 73 Y CB 1.748 40.166 38.460 -0.070 0.000 1.094 73 Y HN -0.012 nan 8.280 nan 0.000 0.500 74 P HA 0.008 nan 4.420 nan 0.000 0.227 74 P C 1.341 178.657 177.300 0.026 0.000 1.161 74 P CA 0.921 64.042 63.100 0.033 0.000 0.788 74 P CB 0.506 32.211 31.700 0.009 0.000 0.822 75 G N -0.234 108.583 108.800 0.029 0.000 2.920 75 G HA2 0.046 4.006 3.960 -0.001 0.000 0.208 75 G HA3 0.046 4.006 3.960 -0.001 0.000 0.208 75 G C 0.357 175.248 174.900 -0.014 0.000 1.159 75 G CA -0.058 45.043 45.100 0.002 0.000 0.784 75 G HN 0.190 nan 8.290 nan 0.000 0.535 76 L N 2.832 124.054 121.223 -0.002 0.000 2.367 76 L HA 0.441 4.780 4.340 -0.001 0.000 0.275 76 L C 0.895 177.746 176.870 -0.031 0.000 1.129 76 L CA -0.130 54.690 54.840 -0.033 0.000 0.839 76 L CB 1.059 43.111 42.059 -0.011 0.000 1.133 76 L HN 0.129 nan 8.230 nan 0.000 0.453 77 T N 1.259 115.780 114.554 -0.055 0.000 2.937 77 T HA 0.635 4.985 4.350 -0.001 0.000 0.283 77 T C 1.141 175.805 174.700 -0.061 0.000 1.012 77 T CA -0.253 61.820 62.100 -0.045 0.000 0.997 77 T CB 1.260 70.103 68.868 -0.043 0.000 1.136 77 T HN 0.629 nan 8.240 nan 0.000 0.551 78 A N 0.290 123.087 122.820 -0.039 0.000 1.908 78 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 78 A C 2.160 179.705 177.584 -0.066 0.000 1.181 78 A CA 1.795 53.811 52.037 -0.035 0.000 0.627 78 A CB -1.121 17.877 19.000 -0.002 0.000 0.818 78 A HN 0.966 nan 8.150 nan 0.000 0.445 79 E N -0.288 119.877 120.200 -0.058 0.000 2.153 79 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 79 E C 1.370 177.909 176.600 -0.102 0.000 0.988 79 E CA 1.021 57.383 56.400 -0.064 0.000 0.811 79 E CB -0.184 29.489 29.700 -0.045 0.000 0.746 79 E HN 0.554 nan 8.360 nan 0.000 0.466 80 D N 0.860 121.184 120.400 -0.126 0.000 2.097 80 D HA -0.131 4.509 4.640 -0.001 0.000 0.195 80 D C 2.113 178.240 176.300 -0.289 0.000 0.989 80 D CA 0.827 54.724 54.000 -0.172 0.000 0.827 80 D CB -0.201 40.500 40.800 -0.165 0.000 0.966 80 D HN 0.151 nan 8.370 nan 0.000 0.456 81 L N 0.522 121.526 121.223 -0.366 0.000 2.017 81 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 81 L C 2.609 178.948 176.870 -0.884 0.000 1.073 81 L CA 1.121 55.511 54.840 -0.749 0.000 0.745 81 L CB -0.550 41.162 42.059 -0.577 0.000 0.894 81 L HN 0.029 nan 8.230 nan 0.000 0.432 82 S N -0.138 115.333 115.700 -0.383 0.000 2.370 82 S HA -0.234 4.235 4.470 -0.001 0.000 0.226 82 S C 2.097 176.671 174.600 -0.043 0.000 1.033 82 S CA 1.397 59.521 58.200 -0.125 0.000 1.011 82 S CB -0.121 63.083 63.200 0.006 0.000 0.852 82 S HN 0.436 nan 8.310 nan 0.000 0.457 83 A N 1.309 124.082 122.820 -0.077 0.000 1.930 83 A HA 0.251 4.571 4.320 -0.001 0.000 0.217 83 A C 2.510 180.143 177.584 0.080 0.000 1.175 83 A CA 1.804 53.865 52.037 0.039 0.000 0.627 83 A CB -1.427 17.573 19.000 -0.001 0.000 0.815 83 A HN 0.818 nan 8.150 nan 0.000 0.443 84 A N -0.777 121.974 122.820 -0.116 0.000 1.883 84 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 84 A C 2.112 179.873 177.584 0.295 0.000 1.186 84 A CA 1.364 53.367 52.037 -0.056 0.000 0.624 84 A CB -1.109 17.652 19.000 -0.398 0.000 0.822 84 A HN 0.805 nan 8.150 nan 0.000 0.444 85 W N -1.776 119.646 121.300 0.203 0.000 2.363 85 W HA -0.182 4.478 4.660 -0.000 0.000 0.296 85 W C 2.336 179.008 176.519 0.255 0.000 1.212 85 W CA 0.829 58.318 57.345 0.240 0.000 1.260 85 W CB -0.375 29.194 29.460 0.181 0.000 1.131 85 W HN 0.639 nan 8.180 nan 0.000 0.530 86 H N -0.864 118.414 119.070 0.346 0.000 2.357 86 H HA -0.258 4.298 4.556 -0.001 0.000 0.301 86 H C 1.982 177.432 175.328 0.204 0.000 1.082 86 H CA 2.058 58.235 56.048 0.214 0.000 1.342 86 H CB -0.851 28.999 29.762 0.146 0.000 1.389 86 H HN 0.211 nan 8.280 nan 0.000 0.511 87 Y N -0.419 119.930 120.300 0.082 0.000 2.181 87 Y HA -0.292 4.258 4.550 -0.000 0.000 0.288 87 Y C 2.251 178.217 175.900 0.111 0.000 1.146 87 Y CA 1.945 60.056 58.100 0.017 0.000 1.164 87 Y CB -0.684 37.818 38.460 0.071 0.000 0.982 87 Y HN 0.322 nan 8.280 nan 0.000 0.515 88 Y N 1.517 121.944 120.300 0.212 0.000 2.128 88 Y HA -0.231 4.319 4.550 -0.000 0.000 0.284 88 Y C 2.463 178.360 175.900 -0.005 0.000 1.154 88 Y CA 2.004 60.190 58.100 0.143 0.000 1.149 88 Y CB -1.025 37.589 38.460 0.256 0.000 0.976 88 Y HN 0.112 nan 8.280 nan 0.000 0.505 89 E N -0.293 119.870 120.200 -0.062 0.000 2.118 89 E HA -0.208 4.141 4.350 -0.001 0.000 0.195 89 E C 2.026 178.492 176.600 -0.224 0.000 0.992 89 E CA 1.513 57.796 56.400 -0.194 0.000 0.804 89 E CB -0.287 29.376 29.700 -0.061 0.000 0.741 89 E HN 0.598 nan 8.360 nan 0.000 0.458 90 Q N -0.308 119.313 119.800 -0.298 0.000 2.389 90 Q HA 0.127 4.467 4.340 -0.001 0.000 0.204 90 Q C 0.538 176.354 176.000 -0.307 0.000 0.944 90 Q CA 0.555 56.165 55.803 -0.322 0.000 0.908 90 Q CB 0.222 28.698 28.738 -0.437 0.000 1.002 90 Q HN 0.393 nan 8.270 nan 0.000 0.493 91 N N 0.541 119.050 118.700 -0.317 0.000 2.642 91 N HA 0.133 4.872 4.740 -0.001 0.000 0.308 91 N C -2.166 173.334 175.510 -0.017 0.000 1.914 91 N CA -0.845 52.069 53.050 -0.227 0.000 0.893 91 N CB 1.424 39.640 38.487 -0.453 0.000 1.322 91 N HN 0.057 nan 8.380 nan 0.000 0.490 92 P HA -0.072 nan 4.420 nan 0.000 0.217 92 P C 1.261 178.635 177.300 0.123 0.000 1.151 92 P CA 1.090 64.203 63.100 0.021 0.000 0.828 92 P CB 0.491 32.081 31.700 -0.184 0.000 0.788 93 E N 0.366 120.590 120.200 0.041 0.000 2.031 93 E HA -0.232 4.117 4.350 -0.001 0.000 0.193 93 E C 2.362 178.994 176.600 0.053 0.000 0.994 93 E CA 1.432 57.854 56.400 0.037 0.000 0.800 93 E CB -1.265 28.438 29.700 0.005 0.000 0.752 93 E HN 0.506 nan 8.360 nan 0.000 0.447 94 Q N -0.321 119.514 119.800 0.057 0.000 2.061 94 Q HA -0.190 4.150 4.340 -0.001 0.000 0.204 94 Q C 2.281 178.333 176.000 0.087 0.000 0.984 94 Q CA 1.903 57.745 55.803 0.066 0.000 0.846 94 Q CB -0.193 28.598 28.738 0.089 0.000 0.902 94 Q HN 0.337 nan 8.270 nan 0.000 0.421 95 I N 1.611 122.286 120.570 0.176 0.000 2.252 95 I HA -0.219 3.951 4.170 -0.001 0.000 0.245 95 I C 1.814 177.977 176.117 0.076 0.000 1.102 95 I CA 1.267 62.669 61.300 0.170 0.000 1.385 95 I CB -1.263 36.883 38.000 0.243 0.000 1.064 95 I HN 0.265 nan 8.210 nan 0.000 0.414 96 D N 0.380 120.866 120.400 0.145 0.000 2.178 96 D HA -0.193 4.447 4.640 -0.001 0.000 0.201 96 D C 2.268 178.558 176.300 -0.016 0.000 0.980 96 D CA 0.847 54.898 54.000 0.086 0.000 0.842 96 D CB -0.208 40.669 40.800 0.129 0.000 0.948 96 D HN 0.292 nan 8.370 nan 0.000 0.472 97 R N 0.947 121.427 120.500 -0.034 0.000 2.070 97 R HA -0.130 4.210 4.340 -0.001 0.000 0.233 97 R C 1.947 178.124 176.300 -0.204 0.000 1.137 97 R CA 1.311 57.357 56.100 -0.090 0.000 0.945 97 R CB 0.016 30.277 30.300 -0.066 0.000 0.845 97 R HN 0.167 nan 8.270 nan 0.000 0.430 98 E N 0.321 120.350 120.200 -0.284 0.000 2.070 98 E HA -0.229 4.120 4.350 -0.001 0.000 0.197 98 E C 2.079 178.158 176.600 -0.869 0.000 1.004 98 E CA 1.796 57.805 56.400 -0.651 0.000 0.805 98 E CB -0.191 29.050 29.700 -0.765 0.000 0.744 98 E HN 0.434 nan 8.360 nan 0.000 0.451 99 I N 0.994 121.281 120.570 -0.472 0.000 2.179 99 I HA -0.274 3.896 4.170 -0.001 0.000 0.242 99 I C 2.573 178.563 176.117 -0.213 0.000 1.088 99 I CA 1.013 62.158 61.300 -0.258 0.000 1.357 99 I CB -0.370 37.624 38.000 -0.010 0.000 1.051 99 I HN 0.093 nan 8.210 nan 0.000 0.409 100 A N 0.303 123.024 122.820 -0.165 0.000 1.930 100 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 100 A C 1.832 179.330 177.584 -0.144 0.000 1.175 100 A CA 1.717 53.685 52.037 -0.115 0.000 0.627 100 A CB -1.064 17.889 19.000 -0.078 0.000 0.815 100 A HN 0.468 nan 8.150 nan 0.000 0.443 101 Q N 0.000 119.672 119.800 -0.213 0.000 2.315 101 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 101 Q CA 0.000 55.688 55.803 -0.192 0.000 1.022 101 Q CB 0.000 28.620 28.738 -0.197 0.000 1.108 101 Q HN 0.000 nan 8.270 nan 0.000 0.481