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 2evv_1_C DATA FIRST_RESID 2 DATA SEQUENCE KTFEVXIQTD SKGYLDAKFG GNAPKAFLNS NGLPTYSPKI SWQKVEGAQS DATA SEQUENCE YALELIDHDA QKVCGXPFVH WVVGNIAHNV LEENASXXDK RIVQGVNSLT DATA SEQUENCE QGFIRSPLNE SEKQRSNLNN SVYIGPXPPN GDHHYLIQVY ALDIPKLALK DATA SEQUENCE APFFLGDLHD KXRNHIIAIG RKEFLYKQFV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.663 176.600 0.106 0.000 0.988 2 K CA 0.000 56.341 56.287 0.091 0.000 0.838 2 K CB 0.000 32.567 32.500 0.112 0.000 1.064 3 T N -1.591 113.020 114.554 0.095 0.000 2.888 3 T HA 0.886 5.236 4.350 0.000 0.000 0.288 3 T C -0.896 173.906 174.700 0.171 0.000 1.063 3 T CA -0.796 61.313 62.100 0.014 0.000 1.010 3 T CB 0.937 69.745 68.868 -0.099 0.000 1.214 3 T HN 0.471 nan 8.240 nan 0.000 0.533 4 F N -1.713 118.251 119.950 0.023 0.000 2.686 4 F HA 0.723 5.250 4.527 0.000 0.000 0.311 4 F C -0.691 175.137 175.800 0.048 0.000 1.128 4 F CA -1.378 56.654 58.000 0.052 0.000 0.946 4 F CB 0.874 39.932 39.000 0.097 0.000 1.336 4 F HN 0.869 nan 8.300 nan 0.000 0.457 5 E N 1.020 121.370 120.200 0.250 0.000 2.319 5 E HA 0.702 5.052 4.350 0.000 0.000 0.268 5 E C -1.216 175.542 176.600 0.262 0.000 1.050 5 E CA -0.826 55.663 56.400 0.149 0.000 0.878 5 E CB 2.104 31.877 29.700 0.120 0.000 1.066 5 E HN 0.498 nan 8.360 nan 0.000 0.406 9 Q N 5.369 125.113 119.800 -0.093 0.000 2.297 9 Q HA 0.448 4.788 4.340 0.000 0.000 0.267 9 Q C -0.826 175.151 176.000 -0.039 0.000 1.006 9 Q CA 0.277 56.053 55.803 -0.044 0.000 0.896 9 Q CB 0.892 29.611 28.738 -0.031 0.000 1.186 9 Q HN 0.693 nan 8.270 nan 0.000 0.392 10 T N 0.031 114.595 114.554 0.017 0.000 2.804 10 T HA 0.288 4.638 4.350 0.000 0.000 0.290 10 T C -0.402 174.350 174.700 0.086 0.000 1.099 10 T CA -1.058 61.077 62.100 0.059 0.000 1.011 10 T CB 1.000 69.916 68.868 0.080 0.000 1.291 10 T HN 0.444 nan 8.240 nan 0.000 0.523 11 D N 0.880 121.357 120.400 0.129 0.000 2.383 11 D HA 0.100 4.740 4.640 0.000 0.000 0.233 11 D C 1.609 177.975 176.300 0.110 0.000 1.233 11 D CA 0.512 54.591 54.000 0.132 0.000 0.881 11 D CB 0.568 41.503 40.800 0.225 0.000 1.212 11 D HN 0.627 nan 8.370 nan 0.000 0.467 12 S N 1.245 116.998 115.700 0.090 0.000 2.387 12 S HA -0.201 4.269 4.470 0.000 0.000 0.230 12 S C 1.383 176.045 174.600 0.104 0.000 1.035 12 S CA 1.036 59.283 58.200 0.079 0.000 1.014 12 S CB -0.066 63.171 63.200 0.062 0.000 0.836 12 S HN 0.430 nan 8.310 nan 0.000 0.466 13 K N 0.881 121.374 120.400 0.156 0.000 2.459 13 K HA 0.197 4.517 4.320 0.000 0.000 0.193 13 K C 1.402 178.103 176.600 0.169 0.000 1.030 13 K CA 0.716 57.130 56.287 0.212 0.000 1.026 13 K CB -0.419 32.289 32.500 0.347 0.000 0.809 13 K HN 0.588 nan 8.250 nan 0.000 0.504 14 G N 1.120 109.999 108.800 0.132 0.000 2.131 14 G HA2 -0.258 3.702 3.960 0.000 0.000 0.223 14 G HA3 -0.258 3.702 3.960 0.000 0.000 0.223 14 G C -0.525 174.351 174.900 -0.040 0.000 0.990 14 G CA -0.324 44.797 45.100 0.036 0.000 0.671 14 G HN 0.241 nan 8.290 nan 0.000 0.521 15 Y N -0.513 119.841 120.300 0.090 0.000 2.327 15 Y HA 0.613 5.163 4.550 0.000 0.000 0.336 15 Y C 0.789 176.757 175.900 0.114 0.000 1.035 15 Y CA -1.063 57.099 58.100 0.103 0.000 1.165 15 Y CB 1.271 39.742 38.460 0.018 0.000 1.181 15 Y HN 0.211 nan 8.280 nan 0.000 0.494 16 L N 4.478 125.882 121.223 0.302 0.000 2.461 16 L HA 0.098 4.438 4.340 0.000 0.000 0.272 16 L C 0.008 177.081 176.870 0.337 0.000 1.197 16 L CA -0.045 54.933 54.840 0.229 0.000 0.836 16 L CB 0.129 42.260 42.059 0.121 0.000 1.105 16 L HN 0.563 nan 8.230 nan 0.000 0.477 17 D N 3.310 123.929 120.400 0.366 0.000 2.382 17 D HA 0.073 4.713 4.640 0.000 0.000 0.240 17 D C 0.963 177.408 176.300 0.243 0.000 1.146 17 D CA 0.680 54.818 54.000 0.230 0.000 0.897 17 D CB 1.139 42.022 40.800 0.138 0.000 1.197 17 D HN 0.761 nan 8.370 nan 0.000 0.432 18 A N 3.037 125.890 122.820 0.054 0.000 1.971 18 A HA -0.298 4.022 4.320 0.000 0.000 0.222 18 A C 1.839 179.489 177.584 0.110 0.000 1.182 18 A CA 2.294 54.381 52.037 0.084 0.000 0.649 18 A CB -0.641 18.344 19.000 -0.024 0.000 0.818 18 A HN 0.731 nan 8.150 nan 0.000 0.458 19 K N -1.643 118.611 120.400 -0.242 0.000 2.442 19 K HA -0.006 4.314 4.320 0.000 0.000 0.198 19 K C 0.864 177.180 176.600 -0.474 0.000 1.042 19 K CA 1.373 57.304 56.287 -0.593 0.000 0.958 19 K CB -0.387 31.295 32.500 -1.363 0.000 0.766 19 K HN 0.448 nan 8.250 nan 0.000 0.474 20 F N 1.028 121.013 119.950 0.059 0.000 2.727 20 F HA 0.320 4.847 4.527 0.000 0.000 0.302 20 F C 1.203 176.981 175.800 -0.036 0.000 1.097 20 F CA -0.274 57.764 58.000 0.063 0.000 1.330 20 F CB 1.045 40.041 39.000 -0.007 0.000 1.084 20 F HN 0.187 nan 8.300 nan 0.000 0.578 21 G N -1.131 107.677 108.800 0.014 0.000 2.782 21 G HA2 0.396 4.356 3.960 0.000 0.000 0.304 21 G HA3 0.396 4.356 3.960 0.000 0.000 0.304 21 G C 0.765 175.681 174.900 0.027 0.000 1.315 21 G CA -0.132 44.771 45.100 -0.329 0.000 0.791 21 G HN -0.065 nan 8.290 nan 0.000 0.519 22 G N -0.203 108.605 108.800 0.014 0.000 2.516 22 G HA2 -0.161 3.799 3.960 0.000 0.000 0.221 22 G HA3 -0.161 3.799 3.960 0.000 0.000 0.221 22 G C 1.020 176.203 174.900 0.472 0.000 1.107 22 G CA 1.007 46.197 45.100 0.150 0.000 0.747 22 G HN 0.413 nan 8.290 nan 0.000 0.567 23 N N 0.811 119.813 118.700 0.503 0.000 2.322 23 N HA 0.205 4.945 4.740 0.000 0.000 0.194 23 N C 1.104 176.731 175.510 0.196 0.000 1.126 23 N CA 0.367 53.610 53.050 0.321 0.000 0.845 23 N CB 0.303 38.912 38.487 0.203 0.000 0.976 23 N HN 0.330 nan 8.380 nan 0.000 0.475 24 A N 2.123 125.057 122.820 0.191 0.000 2.555 24 A HA 0.205 4.525 4.320 0.000 0.000 0.233 24 A C -1.928 175.719 177.584 0.104 0.000 1.060 24 A CA -0.566 51.529 52.037 0.095 0.000 0.759 24 A CB -0.432 18.621 19.000 0.088 0.000 0.995 24 A HN 0.015 nan 8.150 nan 0.000 0.506 25 P HA 0.008 nan 4.420 nan 0.000 0.266 25 P C 0.515 177.878 177.300 0.106 0.000 1.193 25 P CA 0.160 63.322 63.100 0.102 0.000 0.770 25 P CB 0.456 32.239 31.700 0.138 0.000 0.836 26 K N 2.044 122.477 120.400 0.055 0.000 2.211 26 K HA -0.183 4.137 4.320 0.000 0.000 0.204 26 K C 1.655 178.249 176.600 -0.009 0.000 1.047 26 K CA 1.791 58.098 56.287 0.034 0.000 0.935 26 K CB -0.901 31.610 32.500 0.018 0.000 0.728 26 K HN 0.320 nan 8.250 nan 0.000 0.452 27 A N 0.750 123.533 122.820 -0.061 0.000 2.070 27 A HA -0.018 4.302 4.320 0.000 0.000 0.220 27 A C 1.411 178.760 177.584 -0.392 0.000 1.159 27 A CA 0.849 52.752 52.037 -0.223 0.000 0.656 27 A CB -0.614 18.208 19.000 -0.297 0.000 0.800 27 A HN 0.408 nan 8.150 nan 0.000 0.453 28 F N -0.543 119.323 119.950 -0.140 0.000 2.693 28 F HA 0.352 4.879 4.527 0.000 0.000 0.303 28 F C 0.335 176.096 175.800 -0.065 0.000 1.097 28 F CA -0.077 57.815 58.000 -0.181 0.000 1.330 28 F CB 0.111 38.929 39.000 -0.302 0.000 1.067 28 F HN -0.020 nan 8.300 nan 0.000 0.565 29 L N 0.349 121.627 121.223 0.091 0.000 2.334 29 L HA 0.316 4.656 4.340 0.000 0.000 0.275 29 L C 0.544 177.439 176.870 0.042 0.000 1.036 29 L CA -0.865 54.022 54.840 0.078 0.000 0.807 29 L CB 1.186 43.287 42.059 0.069 0.000 1.231 29 L HN 0.175 nan 8.230 nan 0.000 0.438 30 N N 0.025 118.753 118.700 0.047 0.000 2.267 30 N HA 0.033 4.773 4.740 0.000 0.000 0.266 30 N C 0.772 176.292 175.510 0.017 0.000 1.295 30 N CA -0.151 52.917 53.050 0.031 0.000 0.914 30 N CB 0.291 38.801 38.487 0.039 0.000 1.083 30 N HN 0.576 nan 8.380 nan 0.000 0.507 31 S N 0.191 115.898 115.700 0.013 0.000 2.353 31 S HA -0.176 4.294 4.470 0.000 0.000 0.222 31 S C 1.055 175.662 174.600 0.012 0.000 1.035 31 S CA 1.216 59.421 58.200 0.009 0.000 1.025 31 S CB -0.733 62.472 63.200 0.008 0.000 0.902 31 S HN 0.631 nan 8.310 nan 0.000 0.440 32 N N 1.600 120.308 118.700 0.014 0.000 2.413 32 N HA 0.190 4.930 4.740 0.000 0.000 0.207 32 N C 1.005 176.524 175.510 0.014 0.000 1.206 32 N CA 0.714 53.772 53.050 0.013 0.000 0.832 32 N CB -0.017 38.477 38.487 0.011 0.000 1.037 32 N HN 0.605 nan 8.380 nan 0.000 0.467 33 G N 0.623 109.435 108.800 0.020 0.000 2.160 33 G HA2 -0.280 3.680 3.960 0.000 0.000 0.251 33 G HA3 -0.280 3.680 3.960 0.000 0.000 0.251 33 G C -0.175 174.734 174.900 0.016 0.000 1.008 33 G CA -0.038 45.079 45.100 0.027 0.000 0.724 33 G HN 0.343 nan 8.290 nan 0.000 0.514 34 L N 0.771 122.000 121.223 0.009 0.000 2.322 34 L HA 0.500 4.840 4.340 0.000 0.000 0.279 34 L C -1.888 174.994 176.870 0.020 0.000 1.036 34 L CA -2.522 52.310 54.840 -0.012 0.000 0.807 34 L CB 1.745 43.793 42.059 -0.017 0.000 1.226 34 L HN -0.127 nan 8.230 nan 0.000 0.433 35 P HA 0.104 nan 4.420 nan 0.000 0.273 35 P C 0.140 177.514 177.300 0.124 0.000 1.428 35 P CA -0.270 62.871 63.100 0.068 0.000 0.995 35 P CB 0.324 32.031 31.700 0.011 0.000 1.286 36 T N -0.798 113.871 114.554 0.191 0.000 3.174 36 T HA 0.148 4.498 4.350 0.000 0.000 0.269 36 T C -0.098 174.764 174.700 0.270 0.000 1.017 36 T CA -0.279 61.955 62.100 0.224 0.000 0.899 36 T CB -0.699 68.245 68.868 0.127 0.000 1.077 36 T HN 0.188 nan 8.240 nan 0.000 0.552 37 Y N 3.548 123.948 120.300 0.167 0.000 2.491 37 Y HA 0.504 5.054 4.550 0.000 0.000 0.334 37 Y C 0.263 176.109 175.900 -0.092 0.000 0.969 37 Y CA -1.275 56.864 58.100 0.065 0.000 1.241 37 Y CB 0.649 39.202 38.460 0.154 0.000 1.105 37 Y HN 0.316 nan 8.280 nan 0.000 0.503 38 S N 7.525 122.738 115.700 -0.812 0.000 2.565 38 S HA 0.498 4.968 4.470 0.000 0.000 0.276 38 S C -2.827 171.305 174.600 -0.780 0.000 1.326 38 S CA -1.408 55.953 58.200 -1.398 0.000 1.045 38 S CB 1.030 63.255 63.200 -1.624 0.000 0.918 38 S HN 0.532 nan 8.310 nan 0.000 0.505 39 P HA 0.244 nan 4.420 nan 0.000 0.278 39 P C -0.690 176.340 177.300 -0.450 0.000 1.238 39 P CA -0.749 61.754 63.100 -0.996 0.000 0.794 39 P CB 0.564 31.441 31.700 -1.373 0.000 0.955 40 K N 2.884 123.099 120.400 -0.307 0.000 2.401 40 K HA 0.244 4.564 4.320 0.000 0.000 0.278 40 K C -0.767 175.774 176.600 -0.099 0.000 1.018 40 K CA -0.029 56.180 56.287 -0.130 0.000 0.981 40 K CB -0.176 32.272 32.500 -0.088 0.000 0.933 40 K HN 0.415 nan 8.250 nan 0.000 0.477 41 I N 3.168 123.759 120.570 0.036 0.000 2.533 41 I HA 0.181 4.351 4.170 0.000 0.000 0.290 41 I C -0.629 175.597 176.117 0.182 0.000 1.056 41 I CA -0.450 60.936 61.300 0.143 0.000 1.057 41 I CB 2.291 40.444 38.000 0.255 0.000 1.240 41 I HN 0.796 nan 8.210 nan 0.000 0.423 42 S N 3.841 119.636 115.700 0.159 0.000 2.661 42 S HA 0.859 5.329 4.470 0.000 0.000 0.285 42 S C -1.544 173.213 174.600 0.262 0.000 1.138 42 S CA -0.767 57.388 58.200 -0.075 0.000 0.855 42 S CB 2.018 65.079 63.200 -0.232 0.000 1.136 42 S HN 0.731 nan 8.310 nan 0.000 0.484 43 W N -0.544 120.727 121.300 -0.048 0.000 3.066 43 W HA 0.578 5.238 4.660 0.000 0.000 0.330 43 W C -1.271 175.220 176.519 -0.046 0.000 1.253 43 W CA -1.142 56.219 57.345 0.026 0.000 1.187 43 W CB 0.339 29.883 29.460 0.139 0.000 1.434 43 W HN 0.860 nan 8.180 nan 0.000 0.572 44 Q N 2.196 122.130 119.800 0.224 0.000 2.373 44 Q HA 0.268 4.608 4.340 0.000 0.000 0.255 44 Q C -0.110 175.865 176.000 -0.042 0.000 0.980 44 Q CA -0.551 55.283 55.803 0.052 0.000 0.882 44 Q CB 0.978 29.779 28.738 0.106 0.000 1.249 44 Q HN 0.462 nan 8.270 nan 0.000 0.438 45 K N 0.536 120.894 120.400 -0.070 0.000 2.319 45 K HA 0.303 4.623 4.320 0.000 0.000 0.265 45 K C -0.325 176.280 176.600 0.007 0.000 1.000 45 K CA -0.657 55.629 56.287 -0.001 0.000 0.943 45 K CB 0.716 33.224 32.500 0.013 0.000 0.950 45 K HN 0.466 nan 8.250 nan 0.000 0.485 46 V N 0.913 120.865 119.914 0.063 0.000 2.531 46 V HA 0.116 4.236 4.120 0.000 0.000 0.301 46 V C -0.305 175.793 176.094 0.008 0.000 1.034 46 V CA -0.820 61.473 62.300 -0.011 0.000 0.865 46 V CB 1.497 33.244 31.823 -0.126 0.000 0.995 46 V HN 0.953 nan 8.190 nan 0.000 0.424 47 E N 5.038 125.245 120.200 0.012 0.000 2.868 47 E HA 0.116 4.466 4.350 0.000 0.000 0.246 47 E C 1.105 177.703 176.600 -0.004 0.000 0.962 47 E CA 1.320 57.726 56.400 0.009 0.000 0.955 47 E CB -0.095 29.615 29.700 0.016 0.000 0.903 47 E HN 1.844 nan 8.360 nan 0.000 0.524 48 G N 2.608 111.400 108.800 -0.014 0.000 2.175 48 G HA2 -0.294 3.667 3.960 0.000 0.000 0.244 48 G HA3 -0.294 3.667 3.960 0.000 0.000 0.244 48 G C 0.279 175.139 174.900 -0.066 0.000 0.982 48 G CA 0.106 45.190 45.100 -0.028 0.000 0.641 48 G HN 0.971 nan 8.290 nan 0.000 0.527 49 A N -0.015 122.745 122.820 -0.100 0.000 2.454 49 A HA 0.661 4.981 4.320 0.000 0.000 0.260 49 A C 1.012 178.459 177.584 -0.228 0.000 1.106 49 A CA 1.025 52.920 52.037 -0.237 0.000 0.780 49 A CB 0.348 19.105 19.000 -0.405 0.000 1.044 49 A HN 0.493 nan 8.150 nan 0.000 0.498 50 Q N 0.725 120.380 119.800 -0.243 0.000 2.280 50 Q HA 0.154 4.494 4.340 0.000 0.000 0.228 50 Q C 0.161 176.040 176.000 -0.201 0.000 0.857 50 Q CA 0.690 56.387 55.803 -0.177 0.000 0.939 50 Q CB 0.482 29.142 28.738 -0.129 0.000 1.114 50 Q HN 0.957 nan 8.270 nan 0.000 0.514 51 S N -1.379 114.136 115.700 -0.309 0.000 2.643 51 S HA 0.603 5.073 4.470 0.000 0.000 0.270 51 S C -1.532 172.822 174.600 -0.410 0.000 1.166 51 S CA -0.849 57.215 58.200 -0.226 0.000 0.815 51 S CB 0.968 64.095 63.200 -0.122 0.000 1.139 51 S HN 0.110 nan 8.310 nan 0.000 0.472 52 Y N -0.514 119.825 120.300 0.065 0.000 2.576 52 Y HA 0.853 5.403 4.550 0.000 0.000 0.346 52 Y C 0.244 176.152 175.900 0.014 0.000 1.018 52 Y CA -0.567 57.580 58.100 0.078 0.000 1.050 52 Y CB 2.245 40.838 38.460 0.221 0.000 1.280 52 Y HN 1.168 nan 8.280 nan 0.000 0.474 53 A N 1.841 124.750 122.820 0.148 0.000 2.469 53 A HA 0.905 5.225 4.320 0.000 0.000 0.299 53 A C -2.070 175.537 177.584 0.038 0.000 1.098 53 A CA -0.787 51.274 52.037 0.040 0.000 0.737 53 A CB 1.838 20.804 19.000 -0.057 0.000 1.312 53 A HN 0.786 nan 8.150 nan 0.000 0.414 54 L N 0.543 121.736 121.223 -0.049 0.000 2.434 54 L HA 0.726 5.066 4.340 0.000 0.000 0.260 54 L C -0.930 175.927 176.870 -0.021 0.000 0.983 54 L CA -0.318 54.472 54.840 -0.082 0.000 0.820 54 L CB 2.055 43.957 42.059 -0.262 0.000 1.361 54 L HN 0.949 nan 8.230 nan 0.000 0.410 55 E N 3.950 124.204 120.200 0.090 0.000 2.314 55 E HA 0.500 4.850 4.350 0.000 0.000 0.272 55 E C -1.952 174.765 176.600 0.195 0.000 0.884 55 E CA -0.976 55.513 56.400 0.147 0.000 0.753 55 E CB 2.805 32.629 29.700 0.207 0.000 1.213 55 E HN 0.408 nan 8.360 nan 0.000 0.432 56 L N 4.024 125.417 121.223 0.284 0.000 2.342 56 L HA 0.565 4.905 4.340 0.000 0.000 0.276 56 L C -1.688 175.387 176.870 0.341 0.000 0.997 56 L CA -0.629 54.419 54.840 0.348 0.000 0.838 56 L CB 0.990 43.363 42.059 0.523 0.000 1.224 56 L HN 0.711 nan 8.230 nan 0.000 0.416 57 I N 3.400 124.104 120.570 0.223 0.000 2.608 57 I HA 0.349 4.519 4.170 0.000 0.000 0.295 57 I C -1.081 175.088 176.117 0.086 0.000 1.049 57 I CA -0.732 60.671 61.300 0.173 0.000 1.063 57 I CB 2.317 40.328 38.000 0.019 0.000 1.248 57 I HN 0.489 nan 8.210 nan 0.000 0.424 58 D N 4.112 124.648 120.400 0.228 0.000 2.454 58 D HA 0.219 4.859 4.640 0.000 0.000 0.225 58 D C 0.893 177.191 176.300 -0.002 0.000 1.081 58 D CA -0.156 53.864 54.000 0.035 0.000 0.864 58 D CB 0.588 41.553 40.800 0.275 0.000 1.040 58 D HN 0.359 nan 8.370 nan 0.000 0.517 59 H N 2.066 121.091 119.070 -0.076 0.000 2.389 59 H HA -0.060 4.496 4.556 0.000 0.000 0.299 59 H C 0.708 175.945 175.328 -0.152 0.000 1.081 59 H CA 0.874 56.871 56.048 -0.086 0.000 1.345 59 H CB 0.238 29.942 29.762 -0.097 0.000 1.393 59 H HN 0.489 nan 8.280 nan 0.000 0.520 60 D N 0.401 120.693 120.400 -0.180 0.000 2.384 60 D HA -0.035 4.605 4.640 0.000 0.000 0.222 60 D C 1.922 178.016 176.300 -0.344 0.000 0.976 60 D CA 0.722 54.468 54.000 -0.423 0.000 0.915 60 D CB -0.145 40.106 40.800 -0.914 0.000 0.896 60 D HN 0.357 nan 8.370 nan 0.000 0.523 61 A N 0.189 122.960 122.820 -0.081 0.000 2.119 61 A HA -0.139 4.181 4.320 0.000 0.000 0.216 61 A C 2.046 179.672 177.584 0.069 0.000 1.152 61 A CA 0.618 52.709 52.037 0.090 0.000 0.708 61 A CB -0.327 18.801 19.000 0.214 0.000 0.805 61 A HN 0.156 nan 8.150 nan 0.000 0.460 62 Q N 0.140 119.960 119.800 0.033 0.000 2.061 62 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 62 Q C 2.086 178.094 176.000 0.012 0.000 0.984 62 Q CA 1.976 57.793 55.803 0.024 0.000 0.846 62 Q CB -0.172 28.568 28.738 0.002 0.000 0.902 62 Q HN 0.694 nan 8.270 nan 0.000 0.421 63 K N -0.425 119.971 120.400 -0.006 0.000 2.113 63 K HA -0.163 4.158 4.320 0.000 0.000 0.208 63 K C 1.877 178.494 176.600 0.028 0.000 1.047 63 K CA 1.551 57.839 56.287 0.001 0.000 0.928 63 K CB 0.105 32.596 32.500 -0.016 0.000 0.716 63 K HN 0.119 nan 8.250 nan 0.000 0.446 64 V N 0.040 119.985 119.914 0.050 0.000 2.446 64 V HA -0.181 3.939 4.120 0.000 0.000 0.244 64 V C 2.069 178.200 176.094 0.062 0.000 1.039 64 V CA 1.593 63.937 62.300 0.073 0.000 1.045 64 V CB 0.057 31.949 31.823 0.116 0.000 0.681 64 V HN 0.715 nan 8.190 nan 0.000 0.459 65 C N -1.597 117.741 119.300 0.063 0.000 3.911 65 C HA 0.750 5.210 4.460 0.000 0.000 0.318 65 C C 0.963 175.975 174.990 0.037 0.000 1.643 65 C CA -0.303 58.749 59.018 0.057 0.000 1.845 65 C CB -0.347 27.443 27.740 0.083 0.000 2.981 65 C HN 0.967 nan 8.230 nan 0.000 0.656 69 F N 1.573 121.556 119.950 0.054 0.000 2.410 69 F HA 0.495 5.022 4.527 0.000 0.000 0.349 69 F C -0.008 175.803 175.800 0.017 0.000 1.117 69 F CA -0.532 57.468 58.000 0.001 0.000 1.104 69 F CB 1.230 40.213 39.000 -0.029 0.000 1.122 69 F HN 0.069 nan 8.300 nan 0.000 0.483 70 V N 7.395 127.125 119.914 -0.307 0.000 2.405 70 V HA 0.036 4.156 4.120 0.000 0.000 0.264 70 V C 0.920 176.953 176.094 -0.102 0.000 1.048 70 V CA 0.041 62.270 62.300 -0.119 0.000 0.966 70 V CB 0.428 32.167 31.823 -0.141 0.000 1.015 70 V HN 0.839 nan 8.190 nan 0.000 0.477 71 H N 3.076 122.292 119.070 0.244 0.000 2.520 71 H HA 0.089 4.645 4.556 0.000 0.000 0.279 71 H C -0.302 175.171 175.328 0.242 0.000 0.990 71 H CA 0.598 56.790 56.048 0.241 0.000 1.288 71 H CB 0.958 30.838 29.762 0.196 0.000 1.446 71 H HN 0.602 nan 8.280 nan 0.000 0.538 72 W N 0.578 121.986 121.300 0.181 0.000 3.953 72 W HA 0.335 4.995 4.660 0.000 0.000 0.286 72 W C -1.972 174.622 176.519 0.124 0.000 1.256 72 W CA -1.229 56.214 57.345 0.165 0.000 1.244 72 W CB 0.592 30.236 29.460 0.307 0.000 1.262 72 W HN -0.267 nan 8.180 nan 0.000 0.522 73 V N 7.135 127.115 119.914 0.110 0.000 2.569 73 V HA 0.831 4.951 4.120 0.000 0.000 0.301 73 V C -2.036 173.958 176.094 -0.167 0.000 1.044 73 V CA -0.579 61.691 62.300 -0.049 0.000 0.874 73 V CB 1.646 33.475 31.823 0.009 0.000 1.002 73 V HN 0.299 nan 8.190 nan 0.000 0.424 74 V N 6.265 126.040 119.914 -0.232 0.000 2.531 74 V HA 0.905 5.025 4.120 0.000 0.000 0.301 74 V C 0.702 176.768 176.094 -0.046 0.000 1.034 74 V CA 0.191 62.370 62.300 -0.202 0.000 0.865 74 V CB 1.340 32.862 31.823 -0.500 0.000 0.995 74 V HN 1.082 nan 8.190 nan 0.000 0.424 75 G N 1.720 110.550 108.800 0.049 0.000 2.597 75 G HA2 0.559 4.519 3.960 0.000 0.000 0.317 75 G HA3 0.559 4.519 3.960 0.000 0.000 0.317 75 G C -0.152 174.742 174.900 -0.011 0.000 1.230 75 G CA -0.903 44.187 45.100 -0.016 0.000 0.996 75 G HN 0.917 nan 8.290 nan 0.000 0.490 76 N N -1.329 117.351 118.700 -0.034 0.000 2.714 76 N HA -0.170 4.570 4.740 0.000 0.000 0.253 76 N C -0.468 175.056 175.510 0.023 0.000 1.024 76 N CA 0.078 53.114 53.050 -0.023 0.000 0.726 76 N CB -1.055 37.409 38.487 -0.038 0.000 0.908 76 N HN 0.428 nan 8.380 nan 0.000 0.542 77 I N 0.234 120.855 120.570 0.086 0.000 2.301 77 I HA 0.246 4.416 4.170 0.000 0.000 0.292 77 I C 1.494 177.714 176.117 0.172 0.000 1.046 77 I CA -0.248 61.151 61.300 0.166 0.000 1.282 77 I CB 1.239 39.428 38.000 0.314 0.000 1.409 77 I HN 0.328 nan 8.210 nan 0.000 0.484 78 A N 5.322 128.137 122.820 -0.010 0.000 2.016 78 A HA 0.005 4.325 4.320 0.000 0.000 0.217 78 A C 0.649 178.057 177.584 -0.292 0.000 1.162 78 A CA 1.127 53.029 52.037 -0.225 0.000 0.662 78 A CB -0.388 18.341 19.000 -0.453 0.000 0.812 78 A HN 0.756 nan 8.150 nan 0.000 0.450 79 H N -1.537 117.621 119.070 0.147 0.000 2.771 79 H HA 0.305 4.861 4.556 0.000 0.000 0.367 79 H C 0.183 175.351 175.328 -0.266 0.000 1.172 79 H CA -0.538 55.517 56.048 0.011 0.000 1.186 79 H CB 0.684 30.395 29.762 -0.085 0.000 1.790 79 H HN 0.297 nan 8.280 nan 0.000 0.556 80 N N 1.316 119.732 118.700 -0.474 0.000 2.530 80 N HA -0.007 4.733 4.740 0.000 0.000 0.216 80 N C -0.647 173.694 175.510 -1.949 0.000 1.315 80 N CA 0.272 52.421 53.050 -1.501 0.000 0.858 80 N CB 0.135 37.994 38.487 -1.046 0.000 1.138 80 N HN 0.191 nan 8.380 nan 0.000 0.473 81 V N -0.266 118.874 119.914 -1.289 0.000 3.048 81 V HA 0.444 4.564 4.120 0.000 0.000 0.303 81 V C -1.758 174.127 176.094 -0.348 0.000 1.214 81 V CA -1.030 60.742 62.300 -0.880 0.000 0.984 81 V CB 2.474 34.025 31.823 -0.454 0.000 1.054 81 V HN 0.121 nan 8.190 nan 0.000 0.430 82 L N 4.091 125.257 121.223 -0.094 0.000 2.343 82 L HA 0.596 4.936 4.340 0.000 0.000 0.278 82 L C -0.300 176.596 176.870 0.044 0.000 0.996 82 L CA -0.598 54.294 54.840 0.086 0.000 0.831 82 L CB 1.835 44.029 42.059 0.225 0.000 1.232 82 L HN 0.660 nan 8.230 nan 0.000 0.413 83 E N 2.339 122.553 120.200 0.023 0.000 2.390 83 E HA 0.048 4.398 4.350 0.000 0.000 0.261 83 E C -0.208 176.378 176.600 -0.022 0.000 1.076 83 E CA -0.048 56.347 56.400 -0.008 0.000 0.905 83 E CB 0.695 30.394 29.700 -0.002 0.000 0.984 83 E HN 0.389 nan 8.360 nan 0.000 0.427 84 E N 2.421 122.593 120.200 -0.047 0.000 2.502 84 E HA -0.231 4.119 4.350 0.000 0.000 0.261 84 E C -0.011 176.470 176.600 -0.197 0.000 0.974 84 E CA 0.841 57.176 56.400 -0.108 0.000 0.936 84 E CB 0.001 29.710 29.700 0.015 0.000 0.926 84 E HN 0.686 nan 8.360 nan 0.000 0.459 85 N N 1.879 120.294 118.700 -0.474 0.000 2.782 85 N HA -0.319 4.421 4.740 0.000 0.000 0.251 85 N C 0.665 176.071 175.510 -0.173 0.000 1.101 85 N CA 0.269 53.022 53.050 -0.495 0.000 0.764 85 N CB -0.765 37.505 38.487 -0.362 0.000 1.122 85 N HN 0.536 nan 8.380 nan 0.000 0.561 86 A N -0.048 122.730 122.820 -0.069 0.000 1.978 86 A HA -0.064 4.256 4.320 0.000 0.000 0.220 86 A C 1.334 179.026 177.584 0.180 0.000 1.170 86 A CA 1.822 53.922 52.037 0.105 0.000 0.636 86 A CB -0.252 18.887 19.000 0.231 0.000 0.810 86 A HN 0.544 nan 8.150 nan 0.000 0.448 91 K N 2.131 122.573 120.400 0.070 0.000 2.374 91 K HA 0.232 4.552 4.320 0.000 0.000 0.196 91 K C 1.533 178.167 176.600 0.057 0.000 1.023 91 K CA 0.145 56.470 56.287 0.063 0.000 1.103 91 K CB 0.396 32.927 32.500 0.051 0.000 0.848 91 K HN 0.396 nan 8.250 nan 0.000 0.528 92 R N 0.444 120.978 120.500 0.057 0.000 2.223 92 R HA 0.156 4.496 4.340 0.000 0.000 0.198 92 R C 0.747 177.074 176.300 0.045 0.000 0.984 92 R CA 0.048 56.174 56.100 0.043 0.000 1.018 92 R CB -0.245 30.078 30.300 0.037 0.000 0.945 92 R HN 0.093 nan 8.270 nan 0.000 0.479 93 I N -0.485 120.124 120.570 0.064 0.000 2.662 93 I HA 0.190 4.360 4.170 0.000 0.000 0.291 93 I C 0.287 176.456 176.117 0.086 0.000 1.046 93 I CA -1.208 60.132 61.300 0.066 0.000 1.361 93 I CB 0.750 38.792 38.000 0.070 0.000 1.429 93 I HN -0.300 nan 8.210 nan 0.000 0.558 94 V N 1.997 121.969 119.914 0.096 0.000 2.532 94 V HA 0.603 4.723 4.120 0.000 0.000 0.295 94 V C -0.323 175.927 176.094 0.261 0.000 1.041 94 V CA -0.579 61.831 62.300 0.184 0.000 0.926 94 V CB 0.976 32.904 31.823 0.175 0.000 0.992 94 V HN 0.881 nan 8.190 nan 0.000 0.457 95 Q N 2.211 122.156 119.800 0.241 0.000 2.353 95 Q HA 0.697 5.037 4.340 0.000 0.000 0.268 95 Q C 0.094 175.925 176.000 -0.282 0.000 1.045 95 Q CA -0.394 55.464 55.803 0.092 0.000 0.811 95 Q CB 2.449 31.285 28.738 0.163 0.000 1.305 95 Q HN 1.110 nan 8.270 nan 0.000 0.447 96 G N 0.395 108.849 108.800 -0.578 0.000 2.491 96 G HA2 0.463 4.423 3.960 0.000 0.000 0.327 96 G HA3 0.463 4.423 3.960 0.000 0.000 0.327 96 G C -0.465 174.082 174.900 -0.587 0.000 1.189 96 G CA -0.543 43.847 45.100 -1.184 0.000 0.956 96 G HN 0.414 nan 8.290 nan 0.000 0.491 97 V N 1.699 121.193 119.914 -0.701 0.000 2.540 97 V HA 0.064 4.184 4.120 0.000 0.000 0.297 97 V C 0.589 176.508 176.094 -0.291 0.000 1.024 97 V CA -0.556 61.434 62.300 -0.516 0.000 1.105 97 V CB 0.007 31.289 31.823 -0.902 0.000 0.938 97 V HN 0.894 nan 8.190 nan 0.000 0.482 98 N N 3.289 121.886 118.700 -0.172 0.000 2.447 98 N HA 0.180 4.920 4.740 0.000 0.000 0.271 98 N C 0.653 176.014 175.510 -0.247 0.000 1.226 98 N CA -0.478 52.481 53.050 -0.152 0.000 0.980 98 N CB 0.887 39.339 38.487 -0.057 0.000 1.206 98 N HN 0.336 nan 8.380 nan 0.000 0.558 99 S N -0.654 114.695 115.700 -0.586 0.000 2.603 99 S HA 0.112 4.582 4.470 0.000 0.000 0.229 99 S C 1.242 175.612 174.600 -0.382 0.000 0.972 99 S CA -0.008 57.701 58.200 -0.819 0.000 0.935 99 S CB -0.668 61.484 63.200 -1.747 0.000 0.769 99 S HN 0.469 nan 8.310 nan 0.000 0.536 100 L N 1.123 122.315 121.223 -0.052 0.000 2.599 100 L HA 0.065 4.405 4.340 0.000 0.000 0.230 100 L C 1.382 178.315 176.870 0.106 0.000 1.141 100 L CA 0.183 55.107 54.840 0.140 0.000 0.877 100 L CB -0.384 41.763 42.059 0.147 0.000 1.009 100 L HN 0.186 nan 8.230 nan 0.000 0.447 101 T N -0.265 114.342 114.554 0.089 0.000 2.926 101 T HA -0.002 4.348 4.350 0.000 0.000 0.307 101 T C 0.750 175.582 174.700 0.220 0.000 1.059 101 T CA -0.030 62.145 62.100 0.126 0.000 1.122 101 T CB 0.733 69.680 68.868 0.133 0.000 0.972 101 T HN 0.114 nan 8.240 nan 0.000 0.545 102 Q N 2.978 122.821 119.800 0.072 0.000 2.186 102 Q HA 0.262 4.602 4.340 0.000 0.000 0.241 102 Q C 1.334 177.149 176.000 -0.309 0.000 0.849 102 Q CA -0.046 55.689 55.803 -0.113 0.000 1.053 102 Q CB 0.867 29.556 28.738 -0.081 0.000 1.146 102 Q HN 0.876 nan 8.270 nan 0.000 0.475 103 G N 0.247 108.985 108.800 -0.103 0.000 3.126 103 G HA2 0.112 4.072 3.960 0.000 0.000 0.224 103 G HA3 0.112 4.072 3.960 0.000 0.000 0.224 103 G C 0.430 175.352 174.900 0.035 0.000 1.142 103 G CA -0.323 44.753 45.100 -0.039 0.000 0.759 103 G HN 0.256 nan 8.290 nan 0.000 0.550 104 F N -0.537 119.477 119.950 0.107 0.000 2.539 104 F HA 0.397 4.924 4.527 0.000 0.000 0.340 104 F C 1.512 177.286 175.800 -0.043 0.000 1.185 104 F CA -1.060 56.934 58.000 -0.010 0.000 1.333 104 F CB 0.448 39.423 39.000 -0.042 0.000 1.152 104 F HN -0.105 nan 8.300 nan 0.000 0.602 105 I N 0.385 121.015 120.570 0.100 0.000 2.163 105 I HA -0.213 3.957 4.170 0.000 0.000 0.243 105 I C 2.426 178.574 176.117 0.052 0.000 1.085 105 I CA 1.399 62.714 61.300 0.025 0.000 1.347 105 I CB -0.487 37.508 38.000 -0.008 0.000 1.044 105 I HN 0.629 nan 8.210 nan 0.000 0.408 106 R N 0.523 121.145 120.500 0.204 0.000 2.357 106 R HA 0.012 4.352 4.340 0.000 0.000 0.202 106 R C 1.042 177.413 176.300 0.119 0.000 1.047 106 R CA 0.034 56.246 56.100 0.187 0.000 1.034 106 R CB -0.249 30.192 30.300 0.235 0.000 0.875 106 R HN 0.244 nan 8.270 nan 0.000 0.473 107 S N 1.390 116.991 115.700 -0.165 0.000 2.562 107 S HA 0.093 4.563 4.470 0.000 0.000 0.281 107 S C -1.198 173.283 174.600 -0.200 0.000 1.333 107 S CA -1.485 56.435 58.200 -0.467 0.000 1.052 107 S CB 1.033 63.617 63.200 -1.026 0.000 0.884 107 S HN 0.043 nan 8.310 nan 0.000 0.506 108 P HA -0.004 nan 4.420 nan 0.000 0.223 108 P C 0.273 177.526 177.300 -0.078 0.000 1.151 108 P CA 0.585 63.641 63.100 -0.072 0.000 0.787 108 P CB -0.074 31.601 31.700 -0.041 0.000 0.788 109 L N 1.255 122.411 121.223 -0.112 0.000 2.473 109 L HA 0.079 4.419 4.340 0.000 0.000 0.268 109 L C 1.565 178.395 176.870 -0.067 0.000 1.215 109 L CA -0.474 54.315 54.840 -0.085 0.000 0.823 109 L CB -0.232 41.766 42.059 -0.102 0.000 1.099 109 L HN 0.081 nan 8.230 nan 0.000 0.483 110 N N 0.395 119.068 118.700 -0.044 0.000 2.381 110 N HA 0.008 4.748 4.740 0.000 0.000 0.254 110 N C 0.283 175.776 175.510 -0.029 0.000 1.264 110 N CA -0.795 52.236 53.050 -0.031 0.000 0.942 110 N CB 1.087 39.562 38.487 -0.020 0.000 1.190 110 N HN 0.539 nan 8.380 nan 0.000 0.495 111 E N 0.528 120.717 120.200 -0.018 0.000 2.070 111 E HA -0.235 4.115 4.350 0.000 0.000 0.197 111 E C 2.102 178.699 176.600 -0.004 0.000 1.004 111 E CA 1.947 58.342 56.400 -0.009 0.000 0.805 111 E CB -0.607 29.093 29.700 -0.000 0.000 0.744 111 E HN 0.801 nan 8.360 nan 0.000 0.451 112 S N 0.612 116.309 115.700 -0.004 0.000 2.383 112 S HA -0.158 4.312 4.470 0.000 0.000 0.227 112 S C 1.824 176.421 174.600 -0.005 0.000 1.026 112 S CA 1.295 59.495 58.200 -0.000 0.000 0.981 112 S CB -0.244 62.956 63.200 0.000 0.000 0.818 112 S HN 0.261 nan 8.310 nan 0.000 0.472 113 E N 1.427 121.619 120.200 -0.014 0.000 2.110 113 E HA -0.095 4.255 4.350 0.000 0.000 0.193 113 E C 2.241 178.825 176.600 -0.026 0.000 0.988 113 E CA 1.137 57.525 56.400 -0.020 0.000 0.804 113 E CB -0.143 29.539 29.700 -0.029 0.000 0.745 113 E HN 0.593 nan 8.360 nan 0.000 0.458 114 K N 0.705 121.086 120.400 -0.031 0.000 2.009 114 K HA -0.249 4.071 4.320 0.000 0.000 0.210 114 K C 2.324 178.929 176.600 0.008 0.000 1.049 114 K CA 1.540 57.811 56.287 -0.027 0.000 0.929 114 K CB -0.144 32.340 32.500 -0.027 0.000 0.714 114 K HN -0.049 nan 8.250 nan 0.000 0.440 115 Q N 1.375 121.184 119.800 0.015 0.000 2.096 115 Q HA -0.225 4.115 4.340 0.000 0.000 0.208 115 Q C 2.023 178.028 176.000 0.008 0.000 0.993 115 Q CA 1.851 57.667 55.803 0.022 0.000 0.862 115 Q CB -0.169 28.581 28.738 0.021 0.000 0.915 115 Q HN 0.182 nan 8.270 nan 0.000 0.416 116 R N -0.831 119.670 120.500 0.001 0.000 2.070 116 R HA -0.131 4.209 4.340 0.000 0.000 0.233 116 R C 2.499 178.795 176.300 -0.007 0.000 1.137 116 R CA 1.681 57.779 56.100 -0.002 0.000 0.945 116 R CB -0.723 29.576 30.300 -0.003 0.000 0.845 116 R HN 0.347 nan 8.270 nan 0.000 0.430 117 S N 0.435 116.129 115.700 -0.010 0.000 2.370 117 S HA -0.118 4.352 4.470 0.000 0.000 0.226 117 S C 1.610 176.201 174.600 -0.015 0.000 1.033 117 S CA 1.484 59.678 58.200 -0.010 0.000 1.011 117 S CB -0.264 62.925 63.200 -0.018 0.000 0.852 117 S HN 0.427 nan 8.310 nan 0.000 0.457 118 N N 1.280 119.970 118.700 -0.017 0.000 2.120 118 N HA -0.009 4.731 4.740 0.000 0.000 0.188 118 N C 1.767 177.217 175.510 -0.100 0.000 1.024 118 N CA 1.042 54.049 53.050 -0.072 0.000 0.852 118 N CB -0.581 37.868 38.487 -0.064 0.000 1.003 118 N HN 0.391 nan 8.380 nan 0.000 0.424 119 L N 1.073 122.264 121.223 -0.054 0.000 2.056 119 L HA -0.117 4.223 4.340 0.000 0.000 0.207 119 L C 1.780 178.633 176.870 -0.029 0.000 1.078 119 L CA 1.049 55.864 54.840 -0.041 0.000 0.749 119 L CB -0.441 41.610 42.059 -0.013 0.000 0.901 119 L HN 0.216 nan 8.230 nan 0.000 0.433 120 N N -0.142 118.547 118.700 -0.018 0.000 2.205 120 N HA -0.163 4.577 4.740 0.000 0.000 0.186 120 N C 0.885 176.389 175.510 -0.010 0.000 1.015 120 N CA 0.950 53.996 53.050 -0.006 0.000 0.862 120 N CB -0.027 38.460 38.487 -0.001 0.000 0.986 120 N HN 0.377 nan 8.380 nan 0.000 0.429 121 N N 0.211 118.893 118.700 -0.030 0.000 2.251 121 N HA 0.074 4.814 4.740 0.000 0.000 0.217 121 N C -0.607 174.863 175.510 -0.067 0.000 1.124 121 N CA 0.147 53.176 53.050 -0.035 0.000 0.843 121 N CB 0.779 39.247 38.487 -0.032 0.000 1.024 121 N HN -0.009 nan 8.380 nan 0.000 0.501 122 S N 1.227 116.882 115.700 -0.076 0.000 4.069 122 S HA 0.212 4.682 4.470 0.000 0.000 0.192 122 S C 0.424 175.041 174.600 0.027 0.000 1.441 122 S CA -0.458 57.685 58.200 -0.095 0.000 0.994 122 S CB -0.543 62.576 63.200 -0.135 0.000 1.456 122 S HN 0.195 nan 8.310 nan 0.000 0.458 123 V N -1.494 118.469 119.914 0.082 0.000 3.242 123 V HA 0.549 4.669 4.120 0.000 0.000 0.298 123 V C -0.905 175.270 176.094 0.134 0.000 1.352 123 V CA -1.640 60.750 62.300 0.150 0.000 1.052 123 V CB 1.019 32.890 31.823 0.080 0.000 1.101 123 V HN 0.322 nan 8.190 nan 0.000 0.446 124 Y N 2.347 122.491 120.300 -0.259 0.000 2.544 124 Y HA 0.580 5.130 4.550 0.000 0.000 0.330 124 Y C -0.231 175.535 175.900 -0.225 0.000 1.136 124 Y CA 0.064 57.792 58.100 -0.620 0.000 1.417 124 Y CB 0.941 38.540 38.460 -1.434 0.000 1.229 124 Y HN 0.800 nan 8.280 nan 0.000 0.532 125 I N 7.067 127.346 120.570 -0.485 0.000 2.404 125 I HA 0.603 4.773 4.170 0.000 0.000 0.293 125 I C 0.254 175.939 176.117 -0.719 0.000 0.992 125 I CA -0.254 60.796 61.300 -0.417 0.000 1.149 125 I CB 1.234 39.175 38.000 -0.099 0.000 1.315 125 I HN 0.768 nan 8.210 nan 0.000 0.446 126 G N 6.700 115.094 108.800 -0.676 0.000 2.557 126 G HA2 0.556 4.516 3.960 0.000 0.000 0.292 126 G HA3 0.556 4.516 3.960 0.000 0.000 0.292 126 G C -2.706 171.915 174.900 -0.466 0.000 1.237 126 G CA -1.325 43.376 45.100 -0.666 0.000 0.978 126 G HN 0.461 nan 8.290 nan 0.000 0.498 130 P HA -0.060 nan 4.420 nan 0.000 0.222 130 P C 0.743 178.106 177.300 0.106 0.000 1.157 130 P CA 0.930 64.101 63.100 0.118 0.000 0.816 130 P CB 0.378 32.137 31.700 0.099 0.000 0.813 131 N N -0.110 118.656 118.700 0.110 0.000 2.392 131 N HA 0.144 4.884 4.740 0.000 0.000 0.177 131 N C 0.905 176.492 175.510 0.128 0.000 1.066 131 N CA 0.806 53.931 53.050 0.126 0.000 0.895 131 N CB 0.278 38.855 38.487 0.150 0.000 0.988 131 N HN 0.145 nan 8.380 nan 0.000 0.457 132 G N -0.335 108.553 108.800 0.147 0.000 2.315 132 G HA2 0.125 4.085 3.960 0.000 0.000 0.294 132 G HA3 0.125 4.085 3.960 0.000 0.000 0.294 132 G C -2.127 172.891 174.900 0.197 0.000 1.300 132 G CA -0.770 44.420 45.100 0.151 0.000 0.843 132 G HN 0.025 nan 8.290 nan 0.000 0.527 133 D N 0.555 121.079 120.400 0.207 0.000 2.423 133 D HA 0.382 5.022 4.640 0.000 0.000 0.238 133 D C 0.238 176.742 176.300 0.341 0.000 1.142 133 D CA 0.742 54.893 54.000 0.251 0.000 0.884 133 D CB 0.343 41.301 40.800 0.263 0.000 1.199 133 D HN 0.406 nan 8.370 nan 0.000 0.438 134 H N 0.030 119.150 119.070 0.083 0.000 2.679 134 H HA 0.296 4.852 4.556 0.000 0.000 0.367 134 H C -0.426 174.736 175.328 -0.277 0.000 1.162 134 H CA -0.862 55.113 56.048 -0.122 0.000 1.181 134 H CB 1.302 30.854 29.762 -0.350 0.000 1.693 134 H HN 0.361 nan 8.280 nan 0.000 0.538 135 H N 0.858 119.790 119.070 -0.230 0.000 2.525 135 H HA 0.180 4.736 4.556 0.000 0.000 0.339 135 H C -0.935 174.013 175.328 -0.633 0.000 1.109 135 H CA 0.204 56.071 56.048 -0.301 0.000 1.352 135 H CB 0.543 30.182 29.762 -0.205 0.000 1.461 135 H HN 0.392 nan 8.280 nan 0.000 0.533 136 Y N 1.265 121.282 120.300 -0.472 0.000 2.485 136 Y HA 0.335 4.885 4.550 0.000 0.000 0.345 136 Y C -0.769 174.850 175.900 -0.470 0.000 0.998 136 Y CA -1.144 56.600 58.100 -0.593 0.000 1.059 136 Y CB 1.590 39.406 38.460 -1.074 0.000 1.234 136 Y HN 0.393 nan 8.280 nan 0.000 0.461 137 L N 3.943 125.070 121.223 -0.160 0.000 2.313 137 L HA 0.639 4.979 4.340 0.000 0.000 0.283 137 L C -1.313 175.586 176.870 0.048 0.000 1.013 137 L CA -0.430 54.362 54.840 -0.081 0.000 0.816 137 L CB 0.748 42.704 42.059 -0.171 0.000 1.236 137 L HN 0.518 nan 8.230 nan 0.000 0.419 138 I N 4.554 125.191 120.570 0.112 0.000 2.359 138 I HA 0.425 4.595 4.170 0.000 0.000 0.294 138 I C -0.302 175.821 176.117 0.011 0.000 0.987 138 I CA -0.285 61.094 61.300 0.132 0.000 1.225 138 I CB 1.543 39.658 38.000 0.191 0.000 1.366 138 I HN 0.611 nan 8.210 nan 0.000 0.466 139 Q N 4.837 124.628 119.800 -0.015 0.000 2.321 139 Q HA 0.638 4.978 4.340 0.000 0.000 0.270 139 Q C -1.596 174.265 176.000 -0.231 0.000 1.032 139 Q CA -0.631 55.080 55.803 -0.153 0.000 0.784 139 Q CB 2.602 31.288 28.738 -0.087 0.000 1.264 139 Q HN 0.475 nan 8.270 nan 0.000 0.448 140 V N 3.681 123.330 119.914 -0.441 0.000 2.555 140 V HA 0.454 4.574 4.120 0.000 0.000 0.302 140 V C -1.280 174.595 176.094 -0.366 0.000 1.038 140 V CA -0.737 61.328 62.300 -0.392 0.000 0.887 140 V CB 1.311 32.809 31.823 -0.542 0.000 0.991 140 V HN 0.683 nan 8.190 nan 0.000 0.434 141 Y N 2.214 122.511 120.300 -0.005 0.000 2.328 141 Y HA 0.693 5.243 4.550 0.000 0.000 0.336 141 Y C 0.533 176.520 175.900 0.145 0.000 0.960 141 Y CA -0.646 57.504 58.100 0.084 0.000 1.134 141 Y CB 1.795 40.242 38.460 -0.020 0.000 1.166 141 Y HN 0.728 nan 8.280 nan 0.000 0.464 142 A N 5.454 128.454 122.820 0.300 0.000 2.354 142 A HA 0.654 4.974 4.320 0.000 0.000 0.281 142 A C -0.722 176.845 177.584 -0.029 0.000 1.174 142 A CA -0.316 51.726 52.037 0.009 0.000 0.828 142 A CB -0.051 18.953 19.000 0.006 0.000 1.099 142 A HN 0.824 nan 8.150 nan 0.000 0.516 143 L N 1.786 122.907 121.223 -0.170 0.000 2.330 143 L HA 0.419 4.759 4.340 0.000 0.000 0.271 143 L C 0.590 177.387 176.870 -0.122 0.000 1.013 143 L CA -0.725 54.062 54.840 -0.088 0.000 0.816 143 L CB 1.887 43.889 42.059 -0.095 0.000 1.287 143 L HN 0.848 nan 8.230 nan 0.000 0.435 144 D N 0.749 121.119 120.400 -0.050 0.000 2.349 144 D HA 0.094 4.734 4.640 0.000 0.000 0.214 144 D C 0.097 176.333 176.300 -0.106 0.000 1.063 144 D CA 0.050 54.018 54.000 -0.053 0.000 0.847 144 D CB -0.007 40.808 40.800 0.025 0.000 0.933 144 D HN 0.384 nan 8.370 nan 0.000 0.513 145 I N -3.885 116.572 120.570 -0.188 0.000 2.603 145 I HA 0.462 4.632 4.170 0.000 0.000 0.300 145 I C -2.034 173.971 176.117 -0.188 0.000 1.017 145 I CA -2.642 58.521 61.300 -0.228 0.000 1.098 145 I CB 2.488 40.251 38.000 -0.395 0.000 1.279 145 I HN -0.435 nan 8.210 nan 0.000 0.437 146 P HA -0.010 nan 4.420 nan 0.000 0.221 146 P C 0.017 177.243 177.300 -0.123 0.000 1.155 146 P CA 1.089 64.113 63.100 -0.126 0.000 0.812 146 P CB 0.420 32.061 31.700 -0.098 0.000 0.801 147 K N -0.404 119.916 120.400 -0.132 0.000 2.378 147 K HA 0.465 4.785 4.320 0.000 0.000 0.252 147 K C -1.383 175.126 176.600 -0.152 0.000 0.931 147 K CA -0.849 55.364 56.287 -0.123 0.000 0.794 147 K CB 1.224 33.666 32.500 -0.096 0.000 1.181 147 K HN -0.241 nan 8.250 nan 0.000 0.425 148 L N 2.586 123.717 121.223 -0.154 0.000 2.309 148 L HA 0.477 4.817 4.340 0.000 0.000 0.282 148 L C -0.162 176.604 176.870 -0.174 0.000 1.036 148 L CA -0.247 54.487 54.840 -0.177 0.000 0.806 148 L CB 1.409 43.345 42.059 -0.205 0.000 1.220 148 L HN 0.810 nan 8.230 nan 0.000 0.429 149 A N 6.141 128.867 122.820 -0.158 0.000 2.990 149 A HA 0.532 4.852 4.320 0.000 0.000 0.282 149 A C -0.398 177.071 177.584 -0.192 0.000 1.688 149 A CA -0.047 51.907 52.037 -0.137 0.000 1.391 149 A CB -1.031 17.915 19.000 -0.091 0.000 1.112 149 A HN 0.581 nan 8.150 nan 0.000 0.588 150 L N 1.206 122.272 121.223 -0.262 0.000 2.410 150 L HA 0.573 4.913 4.340 0.000 0.000 0.270 150 L C -0.264 176.473 176.870 -0.222 0.000 0.983 150 L CA -0.752 53.829 54.840 -0.431 0.000 0.822 150 L CB 2.433 43.902 42.059 -0.983 0.000 1.285 150 L HN 0.351 nan 8.230 nan 0.000 0.409 151 K N 2.325 122.688 120.400 -0.061 0.000 2.426 151 K HA 0.718 5.038 4.320 0.000 0.000 0.254 151 K C -0.594 176.160 176.600 0.256 0.000 0.936 151 K CA -0.313 56.024 56.287 0.084 0.000 0.801 151 K CB 2.025 34.553 32.500 0.048 0.000 1.139 151 K HN 0.582 nan 8.250 nan 0.000 0.424 152 A N 5.243 128.219 122.820 0.259 0.000 2.520 152 A HA 0.318 4.638 4.320 0.000 0.000 0.245 152 A C -2.054 175.589 177.584 0.098 0.000 1.072 152 A CA -0.611 51.535 52.037 0.182 0.000 0.761 152 A CB -0.604 18.450 19.000 0.089 0.000 1.004 152 A HN 0.574 nan 8.150 nan 0.000 0.499 153 P HA 0.627 nan 4.420 nan 0.000 0.294 153 P C -1.102 176.219 177.300 0.035 0.000 1.294 153 P CA -0.178 62.887 63.100 -0.058 0.000 0.827 153 P CB 0.907 32.534 31.700 -0.122 0.000 0.992 154 F N 0.584 120.431 119.950 -0.171 0.000 2.599 154 F HA 0.722 5.249 4.527 0.000 0.000 0.311 154 F C -1.353 174.316 175.800 -0.219 0.000 1.076 154 F CA -1.396 56.562 58.000 -0.071 0.000 0.937 154 F CB 0.912 39.912 39.000 0.001 0.000 1.282 154 F HN 0.029 nan 8.300 nan 0.000 0.460 155 F N 1.752 121.787 119.950 0.142 0.000 2.461 155 F HA 0.473 5.000 4.527 0.000 0.000 0.332 155 F C 1.158 177.051 175.800 0.156 0.000 1.073 155 F CA -0.815 57.213 58.000 0.046 0.000 1.017 155 F CB 0.803 39.830 39.000 0.045 0.000 1.301 155 F HN 0.591 nan 8.300 nan 0.000 0.492 156 L N 1.522 122.926 121.223 0.300 0.000 2.081 156 L HA -0.065 4.275 4.340 0.000 0.000 0.212 156 L C 2.157 179.206 176.870 0.298 0.000 1.080 156 L CA 2.224 57.224 54.840 0.267 0.000 0.754 156 L CB -1.235 40.946 42.059 0.203 0.000 0.893 156 L HN 0.779 nan 8.230 nan 0.000 0.433 157 G N -1.542 107.401 108.800 0.238 0.000 2.408 157 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 157 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 157 G C 1.292 176.306 174.900 0.191 0.000 1.150 157 G CA 0.768 45.972 45.100 0.172 0.000 0.776 157 G HN 0.403 nan 8.290 nan 0.000 0.542 158 D N 0.242 120.790 120.400 0.247 0.000 2.117 158 D HA -0.061 4.579 4.640 0.000 0.000 0.198 158 D C 2.414 178.782 176.300 0.112 0.000 0.982 158 D CA 0.148 54.271 54.000 0.204 0.000 0.828 158 D CB -0.177 40.816 40.800 0.322 0.000 0.967 158 D HN 0.191 nan 8.370 nan 0.000 0.464 159 L N 0.844 122.178 121.223 0.184 0.000 2.017 159 L HA -0.194 4.146 4.340 0.000 0.000 0.208 159 L C 2.286 179.078 176.870 -0.130 0.000 1.073 159 L CA 1.664 56.505 54.840 0.002 0.000 0.745 159 L CB -0.405 41.702 42.059 0.079 0.000 0.894 159 L HN 0.176 nan 8.230 nan 0.000 0.432 160 H N -0.325 118.720 119.070 -0.041 0.000 2.423 160 H HA -0.133 4.423 4.556 0.000 0.000 0.297 160 H C 1.791 177.086 175.328 -0.055 0.000 1.075 160 H CA 1.439 57.438 56.048 -0.083 0.000 1.342 160 H CB 0.196 29.927 29.762 -0.052 0.000 1.395 160 H HN 0.439 nan 8.280 nan 0.000 0.530 161 D N 0.968 121.413 120.400 0.074 0.000 2.117 161 D HA -0.080 4.560 4.640 0.000 0.000 0.197 161 D C 1.134 177.436 176.300 0.003 0.000 0.987 161 D CA 1.113 55.134 54.000 0.034 0.000 0.829 161 D CB 0.137 40.958 40.800 0.035 0.000 0.961 161 D HN 0.171 nan 8.370 nan 0.000 0.460 165 N N 2.278 120.860 118.700 -0.196 0.000 2.979 165 N HA -0.162 4.578 4.740 0.000 0.000 0.234 165 N C -0.349 174.924 175.510 -0.396 0.000 0.938 165 N CA 1.375 54.245 53.050 -0.301 0.000 0.961 165 N CB -0.982 37.282 38.487 -0.371 0.000 1.089 165 N HN 0.731 nan 8.380 nan 0.000 0.576 166 H N -0.377 118.686 119.070 -0.012 0.000 3.058 166 H HA 0.388 4.944 4.556 0.000 0.000 0.266 166 H C 0.576 175.901 175.328 -0.005 0.000 1.135 166 H CA -0.130 55.906 56.048 -0.022 0.000 1.174 166 H CB 0.980 30.715 29.762 -0.046 0.000 1.581 166 H HN 0.231 nan 8.280 nan 0.000 0.553 167 I N 3.059 123.692 120.570 0.104 0.000 2.325 167 I HA 0.078 4.248 4.170 0.000 0.000 0.291 167 I C 1.670 177.848 176.117 0.102 0.000 1.019 167 I CA -0.126 61.250 61.300 0.128 0.000 1.302 167 I CB 1.299 39.406 38.000 0.178 0.000 1.401 167 I HN 0.101 nan 8.210 nan 0.000 0.485 168 I N 2.638 123.268 120.570 0.100 0.000 4.070 168 I HA 0.631 4.801 4.170 0.000 0.000 0.328 168 I C 0.632 176.822 176.117 0.121 0.000 1.298 168 I CA -0.006 61.344 61.300 0.084 0.000 1.173 168 I CB 0.364 38.394 38.000 0.050 0.000 1.051 168 I HN 0.547 nan 8.210 nan 0.000 0.409 169 A N 1.360 124.289 122.820 0.181 0.000 2.597 169 A HA 0.804 5.124 4.320 0.000 0.000 0.292 169 A C -1.524 176.223 177.584 0.271 0.000 1.057 169 A CA -0.418 51.778 52.037 0.265 0.000 0.674 169 A CB 1.354 20.610 19.000 0.426 0.000 1.278 169 A HN 0.204 nan 8.150 nan 0.000 0.416 170 I N 0.740 121.324 120.570 0.023 0.000 2.569 170 I HA 0.609 4.779 4.170 0.000 0.000 0.290 170 I C 0.476 176.108 176.117 -0.809 0.000 1.088 170 I CA -0.506 60.581 61.300 -0.355 0.000 1.047 170 I CB 2.589 40.379 38.000 -0.349 0.000 1.237 170 I HN 0.871 nan 8.210 nan 0.000 0.421 171 G N 4.681 112.707 108.800 -1.290 0.000 2.453 171 G HA2 0.828 4.788 3.960 0.000 0.000 0.323 171 G HA3 0.828 4.788 3.960 0.000 0.000 0.323 171 G C -1.041 173.513 174.900 -0.576 0.000 1.198 171 G CA -0.660 43.719 45.100 -1.201 0.000 0.959 171 G HN 0.540 nan 8.290 nan 0.000 0.482 172 R N 0.393 120.685 120.500 -0.347 0.000 2.574 172 R HA 0.561 4.901 4.340 0.000 0.000 0.288 172 R C -1.249 175.004 176.300 -0.080 0.000 1.004 172 R CA -0.941 55.050 56.100 -0.183 0.000 0.895 172 R CB 2.527 32.741 30.300 -0.144 0.000 1.191 172 R HN 0.419 nan 8.270 nan 0.000 0.444 173 K N 1.802 122.195 120.400 -0.011 0.000 2.535 173 K HA 0.258 4.578 4.320 0.000 0.000 0.250 173 K C -1.317 175.353 176.600 0.115 0.000 0.948 173 K CA -0.381 55.944 56.287 0.065 0.000 0.796 173 K CB 1.642 34.206 32.500 0.106 0.000 1.216 173 K HN 0.500 nan 8.250 nan 0.000 0.432 174 E N 3.320 123.586 120.200 0.110 0.000 2.248 174 E HA 0.515 4.865 4.350 0.000 0.000 0.272 174 E C -0.662 176.069 176.600 0.218 0.000 1.008 174 E CA -0.876 55.590 56.400 0.109 0.000 0.856 174 E CB 1.044 30.800 29.700 0.093 0.000 1.120 174 E HN 0.475 nan 8.360 nan 0.000 0.397 175 F N -0.393 119.633 119.950 0.127 0.000 2.629 175 F HA 0.550 5.077 4.527 0.000 0.000 0.316 175 F C -1.550 174.249 175.800 -0.002 0.000 1.081 175 F CA -1.410 56.623 58.000 0.055 0.000 0.954 175 F CB 0.785 39.815 39.000 0.050 0.000 1.337 175 F HN 0.109 nan 8.300 nan 0.000 0.474 176 L N 1.998 123.205 121.223 -0.026 0.000 2.344 176 L HA 0.478 4.818 4.340 0.000 0.000 0.272 176 L C -1.283 175.713 176.870 0.210 0.000 1.035 176 L CA -0.749 53.914 54.840 -0.294 0.000 0.807 176 L CB 1.535 42.906 42.059 -1.147 0.000 1.237 176 L HN 0.910 nan 8.230 nan 0.000 0.442 177 Y N 1.729 122.160 120.300 0.219 0.000 2.457 177 Y HA 0.299 4.849 4.550 0.000 0.000 0.343 177 Y C 0.012 176.149 175.900 0.396 0.000 0.994 177 Y CA -0.936 57.385 58.100 0.370 0.000 1.031 177 Y CB 1.734 40.347 38.460 0.256 0.000 1.246 177 Y HN 0.463 nan 8.280 nan 0.000 0.449 178 K N 4.151 124.507 120.400 -0.072 0.000 2.382 178 K HA -0.007 4.313 4.320 0.000 0.000 0.275 178 K C -0.258 176.402 176.600 0.099 0.000 1.009 178 K CA -0.219 56.067 56.287 -0.002 0.000 0.970 178 K CB 0.749 33.108 32.500 -0.235 0.000 0.934 178 K HN 0.783 nan 8.250 nan 0.000 0.479 179 Q N 2.900 122.773 119.800 0.122 0.000 2.549 179 Q HA -0.157 4.183 4.340 0.000 0.000 0.347 179 Q C -0.736 175.353 176.000 0.148 0.000 1.081 179 Q CA 0.237 56.114 55.803 0.124 0.000 1.093 179 Q CB 0.105 28.888 28.738 0.074 0.000 1.067 179 Q HN 0.425 nan 8.270 nan 0.000 0.398 180 F N 4.864 124.857 119.950 0.072 0.000 2.612 180 F HA 0.083 4.610 4.527 0.000 0.000 0.389 180 F C -0.488 175.333 175.800 0.035 0.000 1.055 180 F CA -0.363 57.681 58.000 0.074 0.000 1.232 180 F CB 0.443 39.475 39.000 0.054 0.000 1.044 180 F HN 0.303 nan 8.300 nan 0.000 0.560 181 V N 0.000 119.466 119.914 -0.747 0.000 2.409 181 V HA 0.000 4.120 4.120 0.000 0.000 0.244 181 V CA 0.000 61.929 62.300 -0.618 0.000 1.235 181 V CB 0.000 31.634 31.823 -0.315 0.000 1.184 181 V HN 0.000 nan 8.190 nan 0.000 0.556