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_A 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 0.000 176.670 176.600 0.117 0.000 0.988 2 K CA 0.000 56.345 56.287 0.097 0.000 0.838 2 K CB 0.000 32.570 32.500 0.117 0.000 1.064 3 T N -1.770 112.851 114.554 0.110 0.000 2.930 3 T HA 0.917 5.267 4.350 -0.000 0.000 0.290 3 T C -0.402 174.413 174.700 0.193 0.000 1.052 3 T CA -0.792 61.343 62.100 0.058 0.000 1.017 3 T CB 1.103 69.944 68.868 -0.046 0.000 1.137 3 T HN 0.449 nan 8.240 nan 0.000 0.511 4 F N -1.861 118.104 119.950 0.024 0.000 2.645 4 F HA 0.751 5.278 4.527 0.000 0.000 0.310 4 F C -0.535 175.294 175.800 0.048 0.000 1.102 4 F CA -1.410 56.622 58.000 0.053 0.000 0.952 4 F CB 1.294 40.354 39.000 0.100 0.000 1.326 4 F HN 0.748 nan 8.300 nan 0.000 0.456 5 E N 1.532 121.875 120.200 0.238 0.000 2.338 5 E HA 0.548 4.898 4.350 -0.000 0.000 0.272 5 E C -1.102 175.632 176.600 0.224 0.000 1.029 5 E CA -0.440 56.042 56.400 0.138 0.000 0.872 5 E CB 1.369 31.145 29.700 0.128 0.000 1.015 5 E HN 0.587 nan 8.360 nan 0.000 0.417 9 Q N 6.128 125.865 119.800 -0.105 0.000 2.296 9 Q HA 0.421 4.761 4.340 -0.000 0.000 0.263 9 Q C -0.849 175.120 176.000 -0.052 0.000 1.026 9 Q CA 0.064 55.834 55.803 -0.054 0.000 0.912 9 Q CB 0.841 29.559 28.738 -0.034 0.000 1.198 9 Q HN 0.662 nan 8.270 nan 0.000 0.407 10 T N 0.425 114.980 114.554 0.001 0.000 2.910 10 T HA 0.364 4.714 4.350 -0.000 0.000 0.287 10 T C -0.161 174.579 174.700 0.067 0.000 1.050 10 T CA -0.868 61.258 62.100 0.043 0.000 1.011 10 T CB 1.227 70.135 68.868 0.067 0.000 1.195 10 T HN 0.693 nan 8.240 nan 0.000 0.540 11 D N 0.019 120.479 120.400 0.101 0.000 2.380 11 D HA 0.131 4.771 4.640 -0.000 0.000 0.254 11 D C 1.766 178.121 176.300 0.092 0.000 1.288 11 D CA 0.092 54.146 54.000 0.090 0.000 1.008 11 D CB -0.036 40.822 40.800 0.095 0.000 1.099 11 D HN 0.577 nan 8.370 nan 0.000 0.537 12 S N -0.384 115.362 115.700 0.077 0.000 2.387 12 S HA -0.216 4.254 4.470 -0.000 0.000 0.230 12 S C 1.334 175.993 174.600 0.099 0.000 1.035 12 S CA 0.793 59.036 58.200 0.072 0.000 1.014 12 S CB -0.485 62.747 63.200 0.054 0.000 0.836 12 S HN 0.510 nan 8.310 nan 0.000 0.466 13 K N 1.180 121.671 120.400 0.152 0.000 2.505 13 K HA 0.244 4.564 4.320 -0.000 0.000 0.192 13 K C 1.379 178.091 176.600 0.186 0.000 1.025 13 K CA 0.623 57.039 56.287 0.216 0.000 1.086 13 K CB -0.484 32.213 32.500 0.328 0.000 0.840 13 K HN 0.650 nan 8.250 nan 0.000 0.514 14 G N 1.236 110.113 108.800 0.128 0.000 2.143 14 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.249 14 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.249 14 G C -0.379 174.501 174.900 -0.034 0.000 0.981 14 G CA -0.128 44.990 45.100 0.030 0.000 0.665 14 G HN 0.295 nan 8.290 nan 0.000 0.528 15 Y N -0.644 119.691 120.300 0.059 0.000 2.316 15 Y HA 0.590 5.140 4.550 -0.000 0.000 0.331 15 Y C 0.788 176.738 175.900 0.082 0.000 1.083 15 Y CA -0.875 57.266 58.100 0.068 0.000 1.206 15 Y CB 1.194 39.650 38.460 -0.007 0.000 1.195 15 Y HN 0.252 nan 8.280 nan 0.000 0.497 16 L N 3.562 124.947 121.223 0.271 0.000 2.436 16 L HA 0.236 4.576 4.340 -0.000 0.000 0.265 16 L C -0.177 176.855 176.870 0.270 0.000 1.168 16 L CA -0.262 54.692 54.840 0.189 0.000 0.815 16 L CB 0.279 42.376 42.059 0.063 0.000 1.109 16 L HN 0.540 nan 8.230 nan 0.000 0.462 17 D N 2.607 123.206 120.400 0.332 0.000 2.423 17 D HA 0.135 4.775 4.640 -0.000 0.000 0.238 17 D C 0.965 177.379 176.300 0.190 0.000 1.142 17 D CA 0.824 54.946 54.000 0.204 0.000 0.884 17 D CB 1.335 42.217 40.800 0.136 0.000 1.199 17 D HN 0.763 nan 8.370 nan 0.000 0.438 18 A N 3.455 126.271 122.820 -0.007 0.000 1.958 18 A HA -0.304 4.016 4.320 -0.000 0.000 0.221 18 A C 1.796 179.408 177.584 0.046 0.000 1.178 18 A CA 2.400 54.448 52.037 0.018 0.000 0.642 18 A CB -0.645 18.319 19.000 -0.061 0.000 0.816 18 A HN 0.740 nan 8.150 nan 0.000 0.453 19 K N -1.448 118.768 120.400 -0.308 0.000 2.360 19 K HA -0.059 4.261 4.320 -0.000 0.000 0.201 19 K C 1.018 177.296 176.600 -0.537 0.000 1.046 19 K CA 1.620 57.502 56.287 -0.676 0.000 0.945 19 K CB -0.508 31.099 32.500 -1.487 0.000 0.750 19 K HN 0.444 nan 8.250 nan 0.000 0.464 20 F N 1.105 121.072 119.950 0.029 0.000 2.797 20 F HA 0.271 4.798 4.527 -0.000 0.000 0.302 20 F C 1.267 177.036 175.800 -0.052 0.000 1.130 20 F CA -0.081 57.949 58.000 0.050 0.000 1.387 20 F CB 0.745 39.737 39.000 -0.013 0.000 1.107 20 F HN 0.215 nan 8.300 nan 0.000 0.577 21 G N -1.269 107.506 108.800 -0.041 0.000 2.782 21 G HA2 0.398 4.358 3.960 -0.000 0.000 0.304 21 G HA3 0.398 4.358 3.960 -0.000 0.000 0.304 21 G C 0.800 175.554 174.900 -0.244 0.000 1.315 21 G CA -0.149 44.663 45.100 -0.479 0.000 0.791 21 G HN -0.047 nan 8.290 nan 0.000 0.519 22 G N 0.163 108.700 108.800 -0.439 0.000 2.503 22 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.221 22 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.221 22 G C 1.158 175.989 174.900 -0.116 0.000 1.131 22 G CA 1.345 46.079 45.100 -0.611 0.000 0.756 22 G HN 0.466 nan 8.290 nan 0.000 0.572 23 N N 1.310 120.155 118.700 0.241 0.000 2.521 23 N HA 0.158 4.898 4.740 -0.000 0.000 0.188 23 N C 1.105 176.703 175.510 0.147 0.000 1.146 23 N CA 0.545 53.756 53.050 0.268 0.000 0.893 23 N CB -0.060 38.562 38.487 0.226 0.000 0.975 23 N HN 0.394 nan 8.380 nan 0.000 0.451 24 A N 2.111 124.993 122.820 0.103 0.000 2.555 24 A HA 0.183 4.503 4.320 -0.000 0.000 0.233 24 A C -1.975 175.648 177.584 0.064 0.000 1.060 24 A CA -0.649 51.410 52.037 0.035 0.000 0.759 24 A CB -0.347 18.663 19.000 0.015 0.000 0.995 24 A HN 0.017 nan 8.150 nan 0.000 0.506 25 P HA 0.026 nan 4.420 nan 0.000 0.265 25 P C 0.818 178.176 177.300 0.096 0.000 1.187 25 P CA -0.095 63.059 63.100 0.091 0.000 0.766 25 P CB 0.464 32.240 31.700 0.126 0.000 0.820 26 K N 2.708 123.139 120.400 0.052 0.000 2.206 26 K HA -0.326 3.994 4.320 -0.000 0.000 0.211 26 K C 1.636 178.228 176.600 -0.014 0.000 1.047 26 K CA 2.267 58.567 56.287 0.023 0.000 0.933 26 K CB -0.529 31.975 32.500 0.007 0.000 0.721 26 K HN 0.543 nan 8.250 nan 0.000 0.471 27 A N -0.764 122.020 122.820 -0.059 0.000 2.119 27 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 27 A C 1.329 178.686 177.584 -0.378 0.000 1.152 27 A CA 0.709 52.614 52.037 -0.219 0.000 0.708 27 A CB -0.165 18.651 19.000 -0.307 0.000 0.805 27 A HN 0.310 nan 8.150 nan 0.000 0.460 28 F N -0.403 119.451 119.950 -0.160 0.000 2.641 28 F HA 0.378 4.905 4.527 -0.000 0.000 0.302 28 F C 0.215 175.958 175.800 -0.096 0.000 1.098 28 F CA -0.091 57.783 58.000 -0.211 0.000 1.318 28 F CB 0.174 38.966 39.000 -0.348 0.000 1.035 28 F HN -0.025 nan 8.300 nan 0.000 0.551 29 L N 0.569 121.830 121.223 0.063 0.000 2.334 29 L HA 0.337 4.677 4.340 -0.000 0.000 0.275 29 L C 0.314 177.196 176.870 0.021 0.000 1.036 29 L CA -1.163 53.703 54.840 0.044 0.000 0.807 29 L CB 0.845 42.921 42.059 0.029 0.000 1.231 29 L HN 0.077 nan 8.230 nan 0.000 0.438 30 N N 0.162 118.879 118.700 0.028 0.000 2.328 30 N HA 0.050 4.790 4.740 -0.000 0.000 0.277 30 N C 0.783 176.299 175.510 0.010 0.000 1.286 30 N CA -0.120 52.942 53.050 0.020 0.000 0.949 30 N CB -0.014 38.490 38.487 0.028 0.000 1.136 30 N HN 0.559 nan 8.380 nan 0.000 0.550 31 S N -0.442 115.263 115.700 0.008 0.000 2.380 31 S HA -0.224 4.246 4.470 -0.000 0.000 0.229 31 S C 0.955 175.562 174.600 0.012 0.000 1.043 31 S CA 1.866 60.070 58.200 0.007 0.000 1.038 31 S CB -0.844 62.361 63.200 0.007 0.000 0.872 31 S HN 0.754 nan 8.310 nan 0.000 0.456 32 N N 0.699 119.408 118.700 0.015 0.000 2.314 32 N HA 0.378 5.118 4.740 -0.000 0.000 0.200 32 N C 0.849 176.373 175.510 0.024 0.000 1.135 32 N CA 0.320 53.382 53.050 0.020 0.000 0.835 32 N CB 0.454 38.953 38.487 0.021 0.000 0.989 32 N HN 0.495 nan 8.380 nan 0.000 0.478 33 G N 0.678 109.491 108.800 0.021 0.000 2.137 33 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.237 33 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.237 33 G C -0.237 174.662 174.900 -0.001 0.000 1.002 33 G CA -0.252 44.863 45.100 0.025 0.000 0.702 33 G HN 0.220 nan 8.290 nan 0.000 0.515 34 L N 1.348 122.565 121.223 -0.009 0.000 2.295 34 L HA 0.452 4.792 4.340 -0.000 0.000 0.285 34 L C -1.802 175.051 176.870 -0.028 0.000 1.035 34 L CA -2.396 52.419 54.840 -0.040 0.000 0.806 34 L CB 1.824 43.868 42.059 -0.025 0.000 1.214 34 L HN -0.090 nan 8.230 nan 0.000 0.426 35 P HA 0.077 nan 4.420 nan 0.000 0.271 35 P C 0.301 177.640 177.300 0.064 0.000 1.380 35 P CA -0.215 62.881 63.100 -0.007 0.000 0.992 35 P CB 0.455 32.094 31.700 -0.100 0.000 1.230 36 T N -0.862 113.785 114.554 0.154 0.000 3.054 36 T HA 0.086 4.436 4.350 -0.000 0.000 0.255 36 T C 0.229 175.097 174.700 0.280 0.000 1.035 36 T CA -0.143 62.074 62.100 0.194 0.000 0.941 36 T CB -0.578 68.356 68.868 0.112 0.000 1.026 36 T HN 0.193 nan 8.240 nan 0.000 0.533 37 Y N 4.062 124.461 120.300 0.166 0.000 2.535 37 Y HA 0.465 5.015 4.550 -0.000 0.000 0.349 37 Y C 0.458 176.314 175.900 -0.074 0.000 0.992 37 Y CA -1.212 56.936 58.100 0.079 0.000 1.248 37 Y CB 0.312 38.858 38.460 0.144 0.000 1.124 37 Y HN 0.290 nan 8.280 nan 0.000 0.520 38 S N 7.876 123.130 115.700 -0.743 0.000 2.565 38 S HA 0.514 4.983 4.470 -0.000 0.000 0.276 38 S C -2.775 171.364 174.600 -0.770 0.000 1.326 38 S CA -1.413 55.967 58.200 -1.366 0.000 1.045 38 S CB 1.160 63.327 63.200 -1.722 0.000 0.918 38 S HN 0.529 nan 8.310 nan 0.000 0.505 39 P HA 0.293 nan 4.420 nan 0.000 0.279 39 P C -0.876 176.150 177.300 -0.457 0.000 1.252 39 P CA -0.760 61.759 63.100 -0.968 0.000 0.811 39 P CB 0.464 31.289 31.700 -1.459 0.000 1.035 40 K N 2.062 122.264 120.400 -0.330 0.000 2.416 40 K HA 0.270 4.590 4.320 -0.000 0.000 0.283 40 K C -0.751 175.770 176.600 -0.132 0.000 1.037 40 K CA 0.470 56.665 56.287 -0.154 0.000 0.995 40 K CB -0.702 31.737 32.500 -0.103 0.000 0.938 40 K HN 0.358 nan 8.250 nan 0.000 0.475 41 I N 3.799 124.366 120.570 -0.004 0.000 2.582 41 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 41 I C -0.675 175.537 176.117 0.158 0.000 1.066 41 I CA -0.661 60.700 61.300 0.102 0.000 1.053 41 I CB 2.248 40.376 38.000 0.213 0.000 1.241 41 I HN 0.909 nan 8.210 nan 0.000 0.421 42 S N 3.858 119.663 115.700 0.174 0.000 2.638 42 S HA 0.838 5.308 4.470 -0.000 0.000 0.274 42 S C -1.701 173.053 174.600 0.256 0.000 1.157 42 S CA -0.783 57.384 58.200 -0.056 0.000 0.826 42 S CB 2.209 65.275 63.200 -0.223 0.000 1.139 42 S HN 0.801 nan 8.310 nan 0.000 0.474 43 W N -0.924 120.346 121.300 -0.050 0.000 2.989 43 W HA 0.615 5.275 4.660 -0.000 0.000 0.344 43 W C -1.491 175.010 176.519 -0.031 0.000 1.233 43 W CA -1.066 56.297 57.345 0.030 0.000 1.187 43 W CB 0.218 29.776 29.460 0.164 0.000 1.443 43 W HN 0.746 nan 8.180 nan 0.000 0.573 44 Q N 2.191 122.159 119.800 0.279 0.000 2.395 44 Q HA 0.066 4.406 4.340 -0.000 0.000 0.271 44 Q C 0.036 176.021 176.000 -0.025 0.000 1.026 44 Q CA -0.056 55.803 55.803 0.094 0.000 0.900 44 Q CB 0.882 29.721 28.738 0.169 0.000 1.266 44 Q HN 0.381 nan 8.270 nan 0.000 0.430 45 K N 1.025 121.392 120.400 -0.056 0.000 2.436 45 K HA 0.131 4.451 4.320 -0.000 0.000 0.275 45 K C -1.181 175.430 176.600 0.018 0.000 0.999 45 K CA -0.136 56.152 56.287 0.002 0.000 0.980 45 K CB 0.534 33.040 32.500 0.010 0.000 0.919 45 K HN 0.324 nan 8.250 nan 0.000 0.484 46 V N 4.026 123.981 119.914 0.068 0.000 2.378 46 V HA 0.142 4.262 4.120 -0.000 0.000 0.288 46 V C -0.452 175.650 176.094 0.013 0.000 1.016 46 V CA -0.860 61.436 62.300 -0.008 0.000 0.840 46 V CB 1.242 32.999 31.823 -0.111 0.000 0.994 46 V HN 0.797 nan 8.190 nan 0.000 0.431 47 E N 2.924 123.132 120.200 0.014 0.000 2.376 47 E HA 0.466 4.816 4.350 -0.000 0.000 0.266 47 E C 1.094 177.690 176.600 -0.007 0.000 1.009 47 E CA 1.595 58.000 56.400 0.007 0.000 0.902 47 E CB 0.766 30.474 29.700 0.013 0.000 0.972 47 E HN 0.930 nan 8.360 nan 0.000 0.439 48 G N 2.526 111.314 108.800 -0.021 0.000 2.284 48 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 48 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 48 G C 0.452 175.309 174.900 -0.071 0.000 1.009 48 G CA -0.139 44.942 45.100 -0.032 0.000 0.625 48 G HN 0.878 nan 8.290 nan 0.000 0.501 49 A N 0.011 122.763 122.820 -0.113 0.000 2.425 49 A HA 0.663 4.983 4.320 -0.000 0.000 0.242 49 A C 0.974 178.413 177.584 -0.242 0.000 1.077 49 A CA 1.470 53.362 52.037 -0.242 0.000 0.781 49 A CB 0.355 19.084 19.000 -0.453 0.000 1.020 49 A HN 0.525 nan 8.150 nan 0.000 0.494 50 Q N -0.691 118.934 119.800 -0.292 0.000 2.101 50 Q HA 0.184 4.524 4.340 -0.000 0.000 0.236 50 Q C -0.321 175.524 176.000 -0.257 0.000 0.772 50 Q CA 0.641 56.311 55.803 -0.221 0.000 0.944 50 Q CB 0.750 29.394 28.738 -0.157 0.000 1.171 50 Q HN 0.971 nan 8.270 nan 0.000 0.463 51 S N -1.155 114.325 115.700 -0.367 0.000 2.611 51 S HA 0.628 5.098 4.470 -0.000 0.000 0.268 51 S C -1.590 172.742 174.600 -0.448 0.000 1.156 51 S CA -0.780 57.247 58.200 -0.288 0.000 0.817 51 S CB 0.987 64.096 63.200 -0.152 0.000 1.122 51 S HN 0.127 nan 8.310 nan 0.000 0.466 52 Y N -0.305 120.027 120.300 0.053 0.000 2.570 52 Y HA 0.867 5.417 4.550 -0.000 0.000 0.345 52 Y C 0.371 176.277 175.900 0.009 0.000 1.014 52 Y CA -0.592 57.548 58.100 0.067 0.000 1.063 52 Y CB 2.157 40.739 38.460 0.205 0.000 1.272 52 Y HN 1.162 nan 8.280 nan 0.000 0.477 53 A N 1.772 124.682 122.820 0.149 0.000 2.430 53 A HA 0.915 5.235 4.320 -0.000 0.000 0.300 53 A C -1.974 175.630 177.584 0.034 0.000 1.124 53 A CA -0.848 51.219 52.037 0.050 0.000 0.766 53 A CB 1.826 20.810 19.000 -0.026 0.000 1.328 53 A HN 0.805 nan 8.150 nan 0.000 0.424 54 L N 0.601 121.801 121.223 -0.037 0.000 2.493 54 L HA 0.621 4.961 4.340 -0.000 0.000 0.265 54 L C -0.908 175.954 176.870 -0.012 0.000 0.954 54 L CA -0.334 54.461 54.840 -0.075 0.000 0.844 54 L CB 1.908 43.815 42.059 -0.253 0.000 1.302 54 L HN 0.948 nan 8.230 nan 0.000 0.405 55 E N 4.485 124.753 120.200 0.113 0.000 2.222 55 E HA 0.512 4.862 4.350 -0.000 0.000 0.267 55 E C -1.852 174.868 176.600 0.200 0.000 0.884 55 E CA -0.988 55.513 56.400 0.168 0.000 0.764 55 E CB 2.890 32.738 29.700 0.247 0.000 1.169 55 E HN 0.453 nan 8.360 nan 0.000 0.413 56 L N 4.243 125.640 121.223 0.290 0.000 2.343 56 L HA 0.562 4.902 4.340 -0.000 0.000 0.278 56 L C -1.685 175.401 176.870 0.359 0.000 0.996 56 L CA -0.554 54.497 54.840 0.351 0.000 0.831 56 L CB 1.020 43.390 42.059 0.518 0.000 1.232 56 L HN 0.726 nan 8.230 nan 0.000 0.413 57 I N 3.673 124.391 120.570 0.247 0.000 2.647 57 I HA 0.360 4.530 4.170 -0.000 0.000 0.295 57 I C -1.148 175.037 176.117 0.114 0.000 1.078 57 I CA -0.654 60.766 61.300 0.201 0.000 1.048 57 I CB 2.301 40.329 38.000 0.047 0.000 1.239 57 I HN 0.507 nan 8.210 nan 0.000 0.421 58 D N 3.815 124.367 120.400 0.253 0.000 2.454 58 D HA 0.256 4.896 4.640 -0.000 0.000 0.225 58 D C 0.763 177.079 176.300 0.028 0.000 1.081 58 D CA -0.031 54.009 54.000 0.066 0.000 0.864 58 D CB 0.572 41.578 40.800 0.343 0.000 1.040 58 D HN 0.482 nan 8.370 nan 0.000 0.517 59 H N 1.412 120.442 119.070 -0.066 0.000 2.423 59 H HA -0.065 4.491 4.556 -0.000 0.000 0.297 59 H C 0.637 175.882 175.328 -0.139 0.000 1.075 59 H CA 0.664 56.666 56.048 -0.077 0.000 1.342 59 H CB 0.672 30.377 29.762 -0.096 0.000 1.395 59 H HN 0.372 nan 8.280 nan 0.000 0.530 60 D N 0.433 120.734 120.400 -0.166 0.000 2.378 60 D HA -0.060 4.580 4.640 -0.000 0.000 0.222 60 D C 1.841 177.986 176.300 -0.258 0.000 0.980 60 D CA 0.668 54.426 54.000 -0.403 0.000 0.907 60 D CB -0.113 40.084 40.800 -1.006 0.000 0.899 60 D HN 0.422 nan 8.370 nan 0.000 0.527 61 A N 0.214 123.025 122.820 -0.014 0.000 2.167 61 A HA -0.122 4.198 4.320 -0.000 0.000 0.214 61 A C 2.020 179.661 177.584 0.095 0.000 1.151 61 A CA 0.533 52.649 52.037 0.131 0.000 0.735 61 A CB -0.329 18.804 19.000 0.222 0.000 0.802 61 A HN 0.172 nan 8.150 nan 0.000 0.467 62 Q N 0.313 120.143 119.800 0.051 0.000 2.046 62 Q HA -0.229 4.110 4.340 -0.000 0.000 0.200 62 Q C 2.083 178.096 176.000 0.023 0.000 0.975 62 Q CA 1.950 57.775 55.803 0.037 0.000 0.836 62 Q CB -0.172 28.574 28.738 0.013 0.000 0.896 62 Q HN 0.689 nan 8.270 nan 0.000 0.428 63 K N -0.349 120.053 120.400 0.004 0.000 2.074 63 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 63 K C 1.878 178.500 176.600 0.037 0.000 1.048 63 K CA 1.711 58.003 56.287 0.009 0.000 0.926 63 K CB -0.057 32.436 32.500 -0.010 0.000 0.713 63 K HN 0.111 nan 8.250 nan 0.000 0.444 64 V N 0.387 120.339 119.914 0.064 0.000 2.379 64 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 64 V C 2.002 178.140 176.094 0.073 0.000 1.044 64 V CA 1.662 64.013 62.300 0.085 0.000 1.036 64 V CB -0.083 31.820 31.823 0.133 0.000 0.664 64 V HN 0.792 nan 8.190 nan 0.000 0.453 65 C N -1.765 117.580 119.300 0.075 0.000 3.722 65 C HA 0.747 5.207 4.460 -0.000 0.000 0.279 65 C C 0.856 175.875 174.990 0.048 0.000 1.819 65 C CA -0.443 58.616 59.018 0.068 0.000 1.744 65 C CB -0.573 27.225 27.740 0.096 0.000 3.247 65 C HN 0.958 nan 8.230 nan 0.000 0.549 69 F N 1.256 121.240 119.950 0.057 0.000 2.420 69 F HA 0.531 5.058 4.527 -0.000 0.000 0.342 69 F C -0.230 175.573 175.800 0.005 0.000 1.113 69 F CA -0.553 57.445 58.000 -0.003 0.000 1.059 69 F CB 1.447 40.420 39.000 -0.045 0.000 1.128 69 F HN 0.073 nan 8.300 nan 0.000 0.475 70 V N 7.208 126.922 119.914 -0.333 0.000 2.368 70 V HA 0.082 4.202 4.120 -0.000 0.000 0.266 70 V C 0.216 176.230 176.094 -0.134 0.000 1.045 70 V CA 0.061 62.294 62.300 -0.112 0.000 0.899 70 V CB 0.746 32.506 31.823 -0.105 0.000 1.006 70 V HN 0.900 nan 8.190 nan 0.000 0.470 71 H N 2.846 122.068 119.070 0.254 0.000 2.399 71 H HA 0.140 4.696 4.556 -0.000 0.000 0.300 71 H C -0.163 175.307 175.328 0.237 0.000 1.048 71 H CA 1.179 57.373 56.048 0.243 0.000 1.370 71 H CB 0.446 30.335 29.762 0.212 0.000 1.428 71 H HN 0.559 nan 8.280 nan 0.000 0.534 72 W N 0.546 121.976 121.300 0.216 0.000 3.439 72 W HA 0.438 5.098 4.660 -0.000 0.000 0.323 72 W C -1.783 174.817 176.519 0.134 0.000 1.174 72 W CA -1.592 55.861 57.345 0.180 0.000 1.224 72 W CB 1.295 30.939 29.460 0.307 0.000 1.348 72 W HN -0.202 nan 8.180 nan 0.000 0.498 73 V N 7.246 127.252 119.914 0.154 0.000 2.577 73 V HA 0.841 4.961 4.120 -0.000 0.000 0.303 73 V C -2.252 173.756 176.094 -0.144 0.000 1.042 73 V CA -0.674 61.618 62.300 -0.014 0.000 0.872 73 V CB 1.421 33.277 31.823 0.055 0.000 0.998 73 V HN 0.562 nan 8.190 nan 0.000 0.423 74 V N 6.123 125.908 119.914 -0.215 0.000 2.686 74 V HA 1.034 5.154 4.120 -0.000 0.000 0.306 74 V C 0.098 176.159 176.094 -0.055 0.000 1.065 74 V CA 0.717 62.905 62.300 -0.186 0.000 0.894 74 V CB 1.600 33.112 31.823 -0.519 0.000 1.004 74 V HN 1.428 nan 8.190 nan 0.000 0.424 75 G N 2.971 111.789 108.800 0.031 0.000 2.788 75 G HA2 0.493 4.453 3.960 -0.000 0.000 0.293 75 G HA3 0.493 4.453 3.960 -0.000 0.000 0.293 75 G C -0.182 174.710 174.900 -0.013 0.000 1.305 75 G CA -0.461 44.626 45.100 -0.022 0.000 1.005 75 G HN 1.337 nan 8.290 nan 0.000 0.496 76 N N -1.366 117.313 118.700 -0.035 0.000 2.740 76 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 76 N C -0.423 175.102 175.510 0.025 0.000 1.062 76 N CA 0.106 53.141 53.050 -0.025 0.000 0.704 76 N CB -1.048 37.417 38.487 -0.036 0.000 0.968 76 N HN 0.415 nan 8.380 nan 0.000 0.547 77 I N 0.410 121.030 120.570 0.084 0.000 2.308 77 I HA 0.214 4.384 4.170 -0.000 0.000 0.293 77 I C 1.558 177.776 176.117 0.168 0.000 1.078 77 I CA -0.202 61.200 61.300 0.170 0.000 1.292 77 I CB 1.131 39.320 38.000 0.314 0.000 1.423 77 I HN 0.257 nan 8.210 nan 0.000 0.493 78 A N 5.212 128.046 122.820 0.022 0.000 2.015 78 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 78 A C 0.619 177.980 177.584 -0.372 0.000 1.163 78 A CA 1.301 53.204 52.037 -0.225 0.000 0.646 78 A CB -0.463 18.321 19.000 -0.360 0.000 0.806 78 A HN 0.753 nan 8.150 nan 0.000 0.448 79 H N -2.183 116.996 119.070 0.181 0.000 2.907 79 H HA 0.335 4.891 4.556 -0.000 0.000 0.361 79 H C 0.107 175.334 175.328 -0.168 0.000 1.194 79 H CA -0.472 55.622 56.048 0.076 0.000 1.152 79 H CB 0.673 30.410 29.762 -0.041 0.000 1.867 79 H HN 0.271 nan 8.280 nan 0.000 0.561 80 N N 0.984 119.455 118.700 -0.380 0.000 2.482 80 N HA 0.015 4.755 4.740 -0.000 0.000 0.220 80 N C -0.629 173.722 175.510 -1.930 0.000 1.255 80 N CA 0.128 52.317 53.050 -1.434 0.000 0.850 80 N CB -0.333 37.490 38.487 -1.107 0.000 1.127 80 N HN 0.303 nan 8.380 nan 0.000 0.475 81 V N -3.845 115.343 119.914 -1.210 0.000 2.969 81 V HA 0.562 4.682 4.120 -0.000 0.000 0.304 81 V C -0.981 174.937 176.094 -0.294 0.000 1.192 81 V CA -1.226 60.602 62.300 -0.786 0.000 0.962 81 V CB 1.795 33.379 31.823 -0.397 0.000 1.045 81 V HN -0.057 nan 8.190 nan 0.000 0.428 82 L N 2.334 123.526 121.223 -0.052 0.000 2.305 82 L HA 0.667 5.007 4.340 -0.000 0.000 0.284 82 L C 0.062 176.950 176.870 0.030 0.000 1.013 82 L CA -0.429 54.459 54.840 0.080 0.000 0.819 82 L CB 1.645 43.823 42.059 0.198 0.000 1.227 82 L HN 0.737 nan 8.230 nan 0.000 0.417 83 E N 2.288 122.495 120.200 0.012 0.000 2.390 83 E HA 0.054 4.404 4.350 -0.000 0.000 0.261 83 E C -0.240 176.342 176.600 -0.029 0.000 1.076 83 E CA -0.150 56.239 56.400 -0.017 0.000 0.905 83 E CB 0.736 30.430 29.700 -0.011 0.000 0.984 83 E HN 0.422 nan 8.360 nan 0.000 0.427 84 E N 2.645 122.813 120.200 -0.053 0.000 2.502 84 E HA -0.216 4.134 4.350 -0.000 0.000 0.261 84 E C -0.046 176.437 176.600 -0.196 0.000 0.974 84 E CA 0.876 57.207 56.400 -0.114 0.000 0.936 84 E CB -0.018 29.681 29.700 -0.001 0.000 0.926 84 E HN 0.704 nan 8.360 nan 0.000 0.459 85 N N 1.806 120.241 118.700 -0.442 0.000 2.800 85 N HA -0.315 4.425 4.740 -0.000 0.000 0.250 85 N C 0.701 176.117 175.510 -0.157 0.000 1.078 85 N CA 0.298 53.074 53.050 -0.457 0.000 0.804 85 N CB -0.837 37.459 38.487 -0.319 0.000 1.135 85 N HN 0.549 nan 8.380 nan 0.000 0.565 86 A N 0.057 122.842 122.820 -0.059 0.000 1.940 86 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 86 A C 1.339 179.025 177.584 0.171 0.000 1.176 86 A CA 1.875 53.970 52.037 0.097 0.000 0.631 86 A CB -0.348 18.770 19.000 0.198 0.000 0.814 86 A HN 0.553 nan 8.150 nan 0.000 0.446 91 K N 1.750 122.192 120.400 0.069 0.000 2.358 91 K HA 0.313 4.633 4.320 -0.000 0.000 0.197 91 K C 1.591 178.226 176.600 0.058 0.000 1.025 91 K CA 0.319 56.643 56.287 0.063 0.000 1.104 91 K CB 0.436 32.966 32.500 0.051 0.000 0.855 91 K HN 0.234 nan 8.250 nan 0.000 0.531 92 R N 0.093 120.630 120.500 0.061 0.000 2.175 92 R HA 0.260 4.600 4.340 -0.000 0.000 0.202 92 R C 0.817 177.148 176.300 0.052 0.000 1.018 92 R CA 0.156 56.287 56.100 0.052 0.000 1.029 92 R CB -0.207 30.126 30.300 0.054 0.000 0.959 92 R HN 0.184 nan 8.270 nan 0.000 0.480 93 I N -1.239 119.371 120.570 0.068 0.000 2.938 93 I HA 0.189 4.359 4.170 -0.000 0.000 0.285 93 I C 0.041 176.207 176.117 0.083 0.000 1.182 93 I CA -0.381 60.959 61.300 0.067 0.000 1.388 93 I CB 0.776 38.818 38.000 0.070 0.000 1.390 93 I HN -0.274 nan 8.210 nan 0.000 0.600 94 V N 4.190 124.160 119.914 0.094 0.000 2.555 94 V HA 0.397 4.517 4.120 -0.000 0.000 0.302 94 V C -0.403 175.855 176.094 0.273 0.000 1.038 94 V CA -0.320 62.082 62.300 0.170 0.000 0.887 94 V CB 1.843 33.736 31.823 0.117 0.000 0.991 94 V HN 0.889 nan 8.190 nan 0.000 0.434 95 Q N 3.165 123.125 119.800 0.266 0.000 2.353 95 Q HA 0.628 4.968 4.340 -0.000 0.000 0.268 95 Q C 0.038 175.845 176.000 -0.322 0.000 1.045 95 Q CA -0.488 55.377 55.803 0.103 0.000 0.811 95 Q CB 2.273 31.103 28.738 0.153 0.000 1.305 95 Q HN 0.916 nan 8.270 nan 0.000 0.447 96 G N 0.553 108.981 108.800 -0.621 0.000 2.522 96 G HA2 0.438 4.398 3.960 -0.000 0.000 0.304 96 G HA3 0.438 4.398 3.960 -0.000 0.000 0.304 96 G C -0.595 173.930 174.900 -0.625 0.000 1.210 96 G CA -0.434 43.909 45.100 -1.261 0.000 0.960 96 G HN 0.404 nan 8.290 nan 0.000 0.497 97 V N 1.741 121.224 119.914 -0.718 0.000 2.488 97 V HA 0.148 4.268 4.120 -0.000 0.000 0.277 97 V C 0.437 176.347 176.094 -0.307 0.000 1.046 97 V CA -0.759 61.210 62.300 -0.552 0.000 0.986 97 V CB 0.455 31.683 31.823 -0.992 0.000 0.989 97 V HN 0.908 nan 8.190 nan 0.000 0.475 98 N N 3.320 121.913 118.700 -0.178 0.000 2.413 98 N HA 0.158 4.898 4.740 -0.000 0.000 0.266 98 N C 0.677 176.045 175.510 -0.237 0.000 1.238 98 N CA -0.466 52.490 53.050 -0.157 0.000 0.972 98 N CB 0.671 39.114 38.487 -0.075 0.000 1.210 98 N HN 0.332 nan 8.380 nan 0.000 0.547 99 S N -0.738 114.623 115.700 -0.566 0.000 2.607 99 S HA 0.119 4.589 4.470 -0.000 0.000 0.224 99 S C 1.251 175.618 174.600 -0.389 0.000 0.969 99 S CA -0.095 57.652 58.200 -0.755 0.000 0.927 99 S CB -0.671 61.556 63.200 -1.621 0.000 0.772 99 S HN 0.455 nan 8.310 nan 0.000 0.533 100 L N 1.081 122.251 121.223 -0.088 0.000 2.554 100 L HA 0.052 4.391 4.340 -0.000 0.000 0.226 100 L C 1.519 178.453 176.870 0.106 0.000 1.137 100 L CA 0.243 55.158 54.840 0.125 0.000 0.863 100 L CB -0.451 41.692 42.059 0.141 0.000 0.985 100 L HN 0.220 nan 8.230 nan 0.000 0.451 101 T N -0.469 114.138 114.554 0.088 0.000 2.903 101 T HA -0.040 4.310 4.350 -0.000 0.000 0.314 101 T C 0.744 175.559 174.700 0.192 0.000 1.078 101 T CA 0.320 62.492 62.100 0.120 0.000 1.114 101 T CB 0.848 69.797 68.868 0.135 0.000 0.987 101 T HN 0.278 nan 8.240 nan 0.000 0.548 102 Q N 1.820 121.636 119.800 0.027 0.000 2.179 102 Q HA 0.289 4.629 4.340 -0.000 0.000 0.213 102 Q C 1.520 177.263 176.000 -0.429 0.000 0.833 102 Q CA -0.207 55.488 55.803 -0.180 0.000 0.990 102 Q CB 0.759 29.438 28.738 -0.098 0.000 1.132 102 Q HN 0.831 nan 8.270 nan 0.000 0.493 103 G N 0.227 108.890 108.800 -0.228 0.000 3.324 103 G HA2 0.144 4.104 3.960 -0.000 0.000 0.251 103 G HA3 0.144 4.104 3.960 -0.000 0.000 0.251 103 G C 0.212 175.093 174.900 -0.032 0.000 1.072 103 G CA -0.399 44.622 45.100 -0.132 0.000 0.787 103 G HN 0.264 nan 8.290 nan 0.000 0.537 104 F N -0.711 119.309 119.950 0.117 0.000 2.535 104 F HA 0.376 4.902 4.527 -0.000 0.000 0.332 104 F C 1.534 177.302 175.800 -0.054 0.000 1.208 104 F CA -0.904 57.087 58.000 -0.015 0.000 1.330 104 F CB 0.533 39.509 39.000 -0.040 0.000 1.167 104 F HN -0.103 nan 8.300 nan 0.000 0.597 105 I N 0.834 121.474 120.570 0.116 0.000 2.264 105 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 105 I C 2.440 178.602 176.117 0.074 0.000 1.111 105 I CA 1.505 62.827 61.300 0.036 0.000 1.382 105 I CB -0.503 37.490 38.000 -0.012 0.000 1.060 105 I HN 0.671 nan 8.210 nan 0.000 0.418 106 R N 0.437 121.075 120.500 0.229 0.000 2.334 106 R HA 0.168 4.508 4.340 -0.000 0.000 0.220 106 R C 0.926 177.321 176.300 0.157 0.000 0.917 106 R CA -0.059 56.149 56.100 0.180 0.000 1.073 106 R CB -0.258 30.138 30.300 0.160 0.000 1.056 106 R HN 0.098 nan 8.270 nan 0.000 0.506 107 S N 2.606 118.272 115.700 -0.058 0.000 2.568 107 S HA 0.097 4.567 4.470 -0.000 0.000 0.282 107 S C -1.425 173.096 174.600 -0.130 0.000 1.338 107 S CA -1.205 56.805 58.200 -0.316 0.000 1.045 107 S CB 0.883 63.566 63.200 -0.862 0.000 0.873 107 S HN 0.221 nan 8.310 nan 0.000 0.516 108 P HA 0.177 nan 4.420 nan 0.000 0.253 108 P C -0.218 177.047 177.300 -0.057 0.000 1.260 108 P CA 0.135 63.208 63.100 -0.045 0.000 0.800 108 P CB -0.051 31.640 31.700 -0.015 0.000 1.162 109 L N 1.013 122.179 121.223 -0.095 0.000 2.421 109 L HA 0.241 4.581 4.340 -0.000 0.000 0.263 109 L C 1.465 178.299 176.870 -0.059 0.000 1.122 109 L CA -0.893 53.902 54.840 -0.075 0.000 0.804 109 L CB 0.322 42.325 42.059 -0.093 0.000 1.150 109 L HN 0.034 nan 8.230 nan 0.000 0.457 110 N N 0.256 118.933 118.700 -0.038 0.000 2.381 110 N HA -0.023 4.717 4.740 -0.000 0.000 0.254 110 N C 0.512 176.007 175.510 -0.025 0.000 1.264 110 N CA -0.671 52.364 53.050 -0.026 0.000 0.942 110 N CB 1.083 39.561 38.487 -0.016 0.000 1.190 110 N HN 0.710 nan 8.380 nan 0.000 0.495 111 E N 0.276 120.467 120.200 -0.014 0.000 2.114 111 E HA -0.245 4.105 4.350 -0.000 0.000 0.199 111 E C 1.490 178.089 176.600 -0.002 0.000 1.008 111 E CA 1.921 58.318 56.400 -0.006 0.000 0.810 111 E CB -0.002 29.699 29.700 0.002 0.000 0.739 111 E HN 0.690 nan 8.360 nan 0.000 0.456 112 S N 0.300 115.998 115.700 -0.003 0.000 2.387 112 S HA -0.111 4.359 4.470 -0.000 0.000 0.226 112 S C 1.718 176.315 174.600 -0.005 0.000 1.026 112 S CA 0.933 59.133 58.200 -0.000 0.000 0.972 112 S CB -0.122 63.078 63.200 -0.000 0.000 0.814 112 S HN 0.303 nan 8.310 nan 0.000 0.477 113 E N 0.880 121.071 120.200 -0.014 0.000 2.216 113 E HA -0.002 4.348 4.350 -0.000 0.000 0.192 113 E C 1.895 178.477 176.600 -0.031 0.000 0.988 113 E CA 0.511 56.899 56.400 -0.021 0.000 0.834 113 E CB 0.048 29.732 29.700 -0.027 0.000 0.772 113 E HN 0.400 nan 8.360 nan 0.000 0.479 114 K N 0.512 120.892 120.400 -0.034 0.000 2.097 114 K HA -0.194 4.125 4.320 -0.000 0.000 0.205 114 K C 2.186 178.788 176.600 0.003 0.000 1.050 114 K CA 1.166 57.430 56.287 -0.037 0.000 0.938 114 K CB 0.027 32.504 32.500 -0.038 0.000 0.718 114 K HN -0.074 nan 8.250 nan 0.000 0.442 115 Q N 1.189 120.996 119.800 0.011 0.000 2.046 115 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 115 Q C 2.012 178.016 176.000 0.007 0.000 0.975 115 Q CA 1.589 57.405 55.803 0.021 0.000 0.836 115 Q CB -0.052 28.700 28.738 0.023 0.000 0.896 115 Q HN 0.152 nan 8.270 nan 0.000 0.428 116 R N -0.643 119.858 120.500 0.000 0.000 2.081 116 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 116 R C 2.399 178.694 176.300 -0.009 0.000 1.131 116 R CA 1.646 57.744 56.100 -0.003 0.000 0.960 116 R CB -0.634 29.664 30.300 -0.003 0.000 0.856 116 R HN 0.314 nan 8.270 nan 0.000 0.436 117 S N 0.201 115.893 115.700 -0.013 0.000 2.383 117 S HA -0.083 4.387 4.470 -0.000 0.000 0.227 117 S C 1.540 176.128 174.600 -0.021 0.000 1.026 117 S CA 1.271 59.462 58.200 -0.016 0.000 0.981 117 S CB -0.253 62.931 63.200 -0.027 0.000 0.818 117 S HN 0.440 nan 8.310 nan 0.000 0.472 118 N N 1.609 120.296 118.700 -0.022 0.000 2.058 118 N HA -0.007 4.733 4.740 -0.000 0.000 0.191 118 N C 1.777 177.225 175.510 -0.104 0.000 1.037 118 N CA 1.346 54.353 53.050 -0.072 0.000 0.848 118 N CB -0.744 37.714 38.487 -0.048 0.000 1.021 118 N HN 0.388 nan 8.380 nan 0.000 0.422 119 L N 0.802 121.990 121.223 -0.058 0.000 2.046 119 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 119 L C 1.828 178.678 176.870 -0.033 0.000 1.077 119 L CA 1.125 55.939 54.840 -0.044 0.000 0.747 119 L CB -0.574 41.477 42.059 -0.014 0.000 0.896 119 L HN 0.190 nan 8.230 nan 0.000 0.432 120 N N -0.102 118.585 118.700 -0.022 0.000 2.137 120 N HA -0.183 4.557 4.740 -0.000 0.000 0.190 120 N C 1.078 176.580 175.510 -0.014 0.000 1.017 120 N CA 1.149 54.194 53.050 -0.010 0.000 0.859 120 N CB -0.001 38.484 38.487 -0.004 0.000 1.002 120 N HN 0.319 nan 8.380 nan 0.000 0.428 121 N N -0.404 118.274 118.700 -0.037 0.000 2.251 121 N HA 0.096 4.836 4.740 -0.000 0.000 0.217 121 N C -0.662 174.804 175.510 -0.073 0.000 1.124 121 N CA 0.152 53.177 53.050 -0.041 0.000 0.843 121 N CB 0.784 39.249 38.487 -0.038 0.000 1.024 121 N HN -0.006 nan 8.380 nan 0.000 0.501 122 S N 1.123 116.776 115.700 -0.079 0.000 3.697 122 S HA 0.196 4.666 4.470 -0.000 0.000 0.207 122 S C 0.509 175.120 174.600 0.018 0.000 1.459 122 S CA -0.458 57.678 58.200 -0.106 0.000 1.122 122 S CB -0.482 62.629 63.200 -0.149 0.000 1.311 122 S HN 0.190 nan 8.310 nan 0.000 0.487 123 V N -1.552 118.406 119.914 0.074 0.000 3.181 123 V HA 0.608 4.728 4.120 -0.000 0.000 0.307 123 V C -0.911 175.267 176.094 0.140 0.000 1.310 123 V CA -1.609 60.787 62.300 0.160 0.000 1.067 123 V CB 1.033 32.906 31.823 0.083 0.000 1.081 123 V HN 0.272 nan 8.190 nan 0.000 0.453 124 Y N 1.752 121.887 120.300 -0.275 0.000 2.465 124 Y HA 0.645 5.195 4.550 -0.000 0.000 0.331 124 Y C -0.324 175.432 175.900 -0.240 0.000 1.102 124 Y CA -0.180 57.524 58.100 -0.661 0.000 1.358 124 Y CB 1.072 38.662 38.460 -1.450 0.000 1.213 124 Y HN 0.795 nan 8.280 nan 0.000 0.525 125 I N 6.834 127.033 120.570 -0.617 0.000 2.433 125 I HA 0.620 4.790 4.170 -0.000 0.000 0.292 125 I C 0.163 175.811 176.117 -0.781 0.000 1.001 125 I CA -0.329 60.675 61.300 -0.493 0.000 1.119 125 I CB 1.309 39.245 38.000 -0.107 0.000 1.289 125 I HN 0.775 nan 8.210 nan 0.000 0.438 126 G N 6.772 115.133 108.800 -0.732 0.000 2.562 126 G HA2 0.526 4.486 3.960 -0.000 0.000 0.275 126 G HA3 0.526 4.486 3.960 -0.000 0.000 0.275 126 G C -2.675 171.933 174.900 -0.486 0.000 1.196 126 G CA -1.208 43.503 45.100 -0.647 0.000 0.908 126 G HN 0.480 nan 8.290 nan 0.000 0.524 130 P HA -0.012 nan 4.420 nan 0.000 0.224 130 P C 0.781 178.111 177.300 0.051 0.000 1.159 130 P CA 0.830 63.965 63.100 0.058 0.000 0.824 130 P CB 0.284 32.021 31.700 0.061 0.000 0.833 131 N N -0.176 118.576 118.700 0.087 0.000 2.336 131 N HA 0.193 4.933 4.740 -0.000 0.000 0.189 131 N C 0.746 176.332 175.510 0.126 0.000 1.113 131 N CA 0.589 53.703 53.050 0.107 0.000 0.858 131 N CB 0.239 38.807 38.487 0.135 0.000 0.970 131 N HN 0.139 nan 8.380 nan 0.000 0.471 132 G N -0.185 108.694 108.800 0.133 0.000 2.369 132 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.295 132 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.295 132 G C -2.130 172.904 174.900 0.223 0.000 1.298 132 G CA -0.877 44.319 45.100 0.160 0.000 0.940 132 G HN 0.103 nan 8.290 nan 0.000 0.536 133 D N 0.584 121.130 120.400 0.245 0.000 2.399 133 D HA 0.446 5.086 4.640 -0.000 0.000 0.241 133 D C 0.382 176.917 176.300 0.392 0.000 1.133 133 D CA 0.676 54.854 54.000 0.298 0.000 0.890 133 D CB 0.367 41.357 40.800 0.318 0.000 1.201 133 D HN 0.456 nan 8.370 nan 0.000 0.432 134 H N -0.024 119.116 119.070 0.116 0.000 2.747 134 H HA 0.284 4.840 4.556 -0.000 0.000 0.371 134 H C -0.415 174.785 175.328 -0.213 0.000 1.161 134 H CA -0.843 55.163 56.048 -0.070 0.000 1.167 134 H CB 1.354 30.954 29.762 -0.270 0.000 1.732 134 H HN 0.360 nan 8.280 nan 0.000 0.544 135 H N 0.786 119.703 119.070 -0.255 0.000 2.505 135 H HA 0.206 4.762 4.556 -0.000 0.000 0.351 135 H C -0.959 173.959 175.328 -0.684 0.000 1.151 135 H CA 0.278 56.134 56.048 -0.320 0.000 1.339 135 H CB 0.579 30.211 29.762 -0.218 0.000 1.483 135 H HN 0.393 nan 8.280 nan 0.000 0.558 136 Y N 0.767 120.779 120.300 -0.481 0.000 2.477 136 Y HA 0.298 4.848 4.550 -0.000 0.000 0.347 136 Y C -0.920 174.683 175.900 -0.495 0.000 0.981 136 Y CA -1.091 56.638 58.100 -0.619 0.000 1.033 136 Y CB 1.681 39.417 38.460 -1.207 0.000 1.245 136 Y HN 0.403 nan 8.280 nan 0.000 0.455 137 L N 4.575 125.703 121.223 -0.157 0.000 2.298 137 L HA 0.635 4.975 4.340 -0.000 0.000 0.284 137 L C -1.272 175.631 176.870 0.054 0.000 1.013 137 L CA -0.282 54.510 54.840 -0.080 0.000 0.824 137 L CB 0.392 42.340 42.059 -0.186 0.000 1.221 137 L HN 0.522 nan 8.230 nan 0.000 0.418 138 I N 4.673 125.319 120.570 0.127 0.000 2.365 138 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 138 I C -0.088 176.029 176.117 0.001 0.000 1.004 138 I CA -0.077 61.306 61.300 0.137 0.000 1.311 138 I CB 1.286 39.394 38.000 0.178 0.000 1.401 138 I HN 0.635 nan 8.210 nan 0.000 0.491 139 Q N 5.205 124.981 119.800 -0.040 0.000 2.321 139 Q HA 0.593 4.933 4.340 -0.000 0.000 0.270 139 Q C -1.676 174.140 176.000 -0.306 0.000 1.032 139 Q CA -0.642 55.041 55.803 -0.201 0.000 0.784 139 Q CB 2.366 31.008 28.738 -0.161 0.000 1.264 139 Q HN 0.489 nan 8.270 nan 0.000 0.448 140 V N 4.183 123.808 119.914 -0.481 0.000 2.513 140 V HA 0.439 4.559 4.120 -0.000 0.000 0.299 140 V C -1.184 174.691 176.094 -0.364 0.000 1.035 140 V CA -0.632 61.403 62.300 -0.442 0.000 0.889 140 V CB 1.235 32.667 31.823 -0.652 0.000 0.988 140 V HN 0.684 nan 8.190 nan 0.000 0.440 141 Y N 2.264 122.555 120.300 -0.016 0.000 2.335 141 Y HA 0.705 5.255 4.550 -0.000 0.000 0.338 141 Y C 0.488 176.494 175.900 0.177 0.000 0.977 141 Y CA -0.638 57.518 58.100 0.094 0.000 1.114 141 Y CB 1.785 40.238 38.460 -0.010 0.000 1.182 141 Y HN 0.701 nan 8.280 nan 0.000 0.463 142 A N 5.292 128.324 122.820 0.353 0.000 2.274 142 A HA 0.743 5.063 4.320 -0.000 0.000 0.309 142 A C -0.872 176.716 177.584 0.007 0.000 1.226 142 A CA -0.524 51.576 52.037 0.105 0.000 0.853 142 A CB 0.140 19.163 19.000 0.040 0.000 1.146 142 A HN 0.817 nan 8.150 nan 0.000 0.518 143 L N 1.770 122.906 121.223 -0.145 0.000 2.330 143 L HA 0.407 4.747 4.340 -0.000 0.000 0.271 143 L C 0.292 177.089 176.870 -0.122 0.000 1.013 143 L CA -0.861 53.927 54.840 -0.087 0.000 0.816 143 L CB 1.952 43.951 42.059 -0.100 0.000 1.287 143 L HN 0.858 nan 8.230 nan 0.000 0.435 144 D N 1.118 121.494 120.400 -0.040 0.000 2.325 144 D HA 0.121 4.761 4.640 -0.000 0.000 0.225 144 D C 0.024 176.273 176.300 -0.085 0.000 1.096 144 D CA 0.030 54.005 54.000 -0.041 0.000 0.844 144 D CB -0.138 40.683 40.800 0.035 0.000 0.925 144 D HN 0.405 nan 8.370 nan 0.000 0.513 145 I N -4.743 115.726 120.570 -0.168 0.000 2.689 145 I HA 0.454 4.624 4.170 -0.000 0.000 0.299 145 I C -2.121 173.880 176.117 -0.194 0.000 1.059 145 I CA -2.694 58.477 61.300 -0.215 0.000 1.055 145 I CB 2.553 40.324 38.000 -0.381 0.000 1.243 145 I HN -0.447 nan 8.210 nan 0.000 0.425 146 P HA -0.009 nan 4.420 nan 0.000 0.218 146 P C -0.071 177.147 177.300 -0.137 0.000 1.152 146 P CA 1.220 64.236 63.100 -0.141 0.000 0.826 146 P CB 0.372 32.006 31.700 -0.110 0.000 0.790 147 K N -0.345 119.968 120.400 -0.145 0.000 2.427 147 K HA 0.420 4.740 4.320 -0.000 0.000 0.252 147 K C -1.115 175.386 176.600 -0.165 0.000 0.931 147 K CA -1.038 55.168 56.287 -0.134 0.000 0.793 147 K CB 1.974 34.412 32.500 -0.103 0.000 1.211 147 K HN -0.151 nan 8.250 nan 0.000 0.426 148 L N 1.708 122.831 121.223 -0.167 0.000 2.312 148 L HA 0.329 4.669 4.340 -0.000 0.000 0.281 148 L C 0.277 177.039 176.870 -0.180 0.000 1.070 148 L CA -0.086 54.639 54.840 -0.192 0.000 0.805 148 L CB 1.223 43.147 42.059 -0.224 0.000 1.174 148 L HN 0.771 nan 8.230 nan 0.000 0.434 149 A N 6.424 129.148 122.820 -0.161 0.000 3.037 149 A HA 0.499 4.819 4.320 -0.000 0.000 0.272 149 A C -0.328 177.152 177.584 -0.174 0.000 1.723 149 A CA -0.109 51.848 52.037 -0.133 0.000 1.413 149 A CB -1.034 17.912 19.000 -0.090 0.000 1.112 149 A HN 0.579 nan 8.150 nan 0.000 0.606 150 L N 0.820 121.895 121.223 -0.247 0.000 2.385 150 L HA 0.551 4.891 4.340 -0.000 0.000 0.273 150 L C -0.243 176.493 176.870 -0.222 0.000 0.990 150 L CA -0.721 53.884 54.840 -0.391 0.000 0.821 150 L CB 2.400 43.912 42.059 -0.912 0.000 1.279 150 L HN 0.336 nan 8.230 nan 0.000 0.412 151 K N 2.146 122.511 120.400 -0.057 0.000 2.426 151 K HA 0.677 4.997 4.320 -0.000 0.000 0.254 151 K C -0.474 176.280 176.600 0.256 0.000 0.936 151 K CA -0.329 56.008 56.287 0.084 0.000 0.801 151 K CB 2.052 34.583 32.500 0.051 0.000 1.139 151 K HN 0.611 nan 8.250 nan 0.000 0.424 152 A N 5.166 128.156 122.820 0.284 0.000 2.546 152 A HA 0.245 4.565 4.320 -0.000 0.000 0.243 152 A C -2.070 175.576 177.584 0.104 0.000 1.063 152 A CA -0.593 51.562 52.037 0.197 0.000 0.757 152 A CB -0.590 18.466 19.000 0.093 0.000 0.991 152 A HN 0.521 nan 8.150 nan 0.000 0.503 153 P HA 0.590 nan 4.420 nan 0.000 0.296 153 P C -1.062 176.272 177.300 0.057 0.000 1.306 153 P CA -0.105 62.966 63.100 -0.048 0.000 0.818 153 P CB 0.771 32.429 31.700 -0.070 0.000 0.969 154 F N 0.929 120.785 119.950 -0.158 0.000 2.613 154 F HA 0.745 5.272 4.527 -0.000 0.000 0.314 154 F C -1.391 174.287 175.800 -0.202 0.000 1.075 154 F CA -1.408 56.563 58.000 -0.048 0.000 0.945 154 F CB 0.994 40.000 39.000 0.010 0.000 1.310 154 F HN 0.039 nan 8.300 nan 0.000 0.467 155 F N 1.389 121.451 119.950 0.188 0.000 2.572 155 F HA 0.471 4.998 4.527 -0.000 0.000 0.342 155 F C 1.045 176.952 175.800 0.179 0.000 1.064 155 F CA -0.840 57.208 58.000 0.079 0.000 1.008 155 F CB 1.110 40.149 39.000 0.065 0.000 1.303 155 F HN 0.589 nan 8.300 nan 0.000 0.492 156 L N 1.642 123.064 121.223 0.331 0.000 2.043 156 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 156 L C 2.076 179.145 176.870 0.333 0.000 1.075 156 L CA 2.362 57.373 54.840 0.286 0.000 0.752 156 L CB -1.327 40.861 42.059 0.216 0.000 0.891 156 L HN 0.772 nan 8.230 nan 0.000 0.432 157 G N -1.811 107.144 108.800 0.258 0.000 2.484 157 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 157 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 157 G C 1.246 176.266 174.900 0.199 0.000 1.130 157 G CA 0.604 45.819 45.100 0.191 0.000 0.784 157 G HN 0.421 nan 8.290 nan 0.000 0.543 158 D N 0.366 120.914 120.400 0.246 0.000 2.117 158 D HA -0.086 4.554 4.640 -0.000 0.000 0.198 158 D C 2.423 178.776 176.300 0.089 0.000 0.982 158 D CA 0.466 54.578 54.000 0.187 0.000 0.828 158 D CB -0.200 40.770 40.800 0.283 0.000 0.967 158 D HN 0.218 nan 8.370 nan 0.000 0.464 159 L N 1.427 122.736 121.223 0.143 0.000 1.971 159 L HA -0.227 4.113 4.340 -0.000 0.000 0.215 159 L C 2.274 179.057 176.870 -0.145 0.000 1.072 159 L CA 1.909 56.724 54.840 -0.042 0.000 0.758 159 L CB -0.809 41.255 42.059 0.008 0.000 0.889 159 L HN 0.155 nan 8.230 nan 0.000 0.433 160 H N -0.807 118.227 119.070 -0.060 0.000 2.422 160 H HA -0.139 4.417 4.556 -0.000 0.000 0.298 160 H C 1.836 177.130 175.328 -0.056 0.000 1.098 160 H CA 1.561 57.552 56.048 -0.094 0.000 1.315 160 H CB -0.065 29.661 29.762 -0.061 0.000 1.382 160 H HN 0.465 nan 8.280 nan 0.000 0.523 161 D N 0.936 121.382 120.400 0.077 0.000 2.097 161 D HA -0.065 4.575 4.640 -0.000 0.000 0.195 161 D C 1.145 177.450 176.300 0.008 0.000 0.989 161 D CA 1.108 55.132 54.000 0.039 0.000 0.827 161 D CB 0.057 40.881 40.800 0.039 0.000 0.966 161 D HN 0.174 nan 8.370 nan 0.000 0.456 165 N N 2.082 120.704 118.700 -0.130 0.000 2.909 165 N HA -0.201 4.539 4.740 -0.000 0.000 0.242 165 N C -0.232 175.046 175.510 -0.386 0.000 0.975 165 N CA 1.615 54.513 53.050 -0.254 0.000 0.921 165 N CB -0.958 37.329 38.487 -0.334 0.000 1.112 165 N HN 0.721 nan 8.380 nan 0.000 0.581 166 H N -0.377 118.682 119.070 -0.019 0.000 2.923 166 H HA 0.363 4.919 4.556 -0.000 0.000 0.268 166 H C 0.585 175.906 175.328 -0.011 0.000 1.148 166 H CA -0.172 55.860 56.048 -0.027 0.000 1.146 166 H CB 0.921 30.652 29.762 -0.052 0.000 1.607 166 H HN 0.233 nan 8.280 nan 0.000 0.566 167 I N 3.526 124.157 120.570 0.101 0.000 2.337 167 I HA 0.055 4.225 4.170 -0.000 0.000 0.291 167 I C 1.822 178.002 176.117 0.105 0.000 1.046 167 I CA -0.088 61.288 61.300 0.126 0.000 1.324 167 I CB 1.114 39.220 38.000 0.176 0.000 1.409 167 I HN 0.112 nan 8.210 nan 0.000 0.494 168 I N 2.631 123.261 120.570 0.100 0.000 3.265 168 I HA 0.494 4.664 4.170 -0.000 0.000 0.282 168 I C 0.807 176.998 176.117 0.123 0.000 1.207 168 I CA 0.277 61.628 61.300 0.085 0.000 1.449 168 I CB 0.189 38.219 38.000 0.050 0.000 1.121 168 I HN 0.555 nan 8.210 nan 0.000 0.442 169 A N 1.211 124.143 122.820 0.187 0.000 2.612 169 A HA 0.816 5.136 4.320 -0.000 0.000 0.293 169 A C -1.308 176.483 177.584 0.345 0.000 1.075 169 A CA -0.471 51.730 52.037 0.273 0.000 0.680 169 A CB 1.660 20.884 19.000 0.373 0.000 1.279 169 A HN 0.202 nan 8.150 nan 0.000 0.411 170 I N 0.414 121.066 120.570 0.136 0.000 2.582 170 I HA 0.624 4.793 4.170 -0.000 0.000 0.292 170 I C 0.373 176.042 176.117 -0.746 0.000 1.066 170 I CA -0.603 60.552 61.300 -0.241 0.000 1.053 170 I CB 2.658 40.495 38.000 -0.272 0.000 1.241 170 I HN 0.855 nan 8.210 nan 0.000 0.421 171 G N 4.539 112.577 108.800 -1.270 0.000 2.495 171 G HA2 0.803 4.763 3.960 -0.000 0.000 0.318 171 G HA3 0.803 4.763 3.960 -0.000 0.000 0.318 171 G C -1.158 173.364 174.900 -0.631 0.000 1.257 171 G CA -0.653 43.703 45.100 -1.240 0.000 0.962 171 G HN 0.552 nan 8.290 nan 0.000 0.483 172 R N 0.816 121.088 120.500 -0.380 0.000 2.538 172 R HA 0.608 4.948 4.340 -0.000 0.000 0.292 172 R C -1.128 175.109 176.300 -0.105 0.000 1.008 172 R CA -0.975 54.999 56.100 -0.210 0.000 0.896 172 R CB 2.597 32.800 30.300 -0.161 0.000 1.187 172 R HN 0.465 nan 8.270 nan 0.000 0.440 173 K N 1.728 122.106 120.400 -0.036 0.000 2.525 173 K HA 0.286 4.606 4.320 -0.000 0.000 0.254 173 K C -1.374 175.288 176.600 0.103 0.000 0.934 173 K CA -0.430 55.881 56.287 0.040 0.000 0.802 173 K CB 1.877 34.418 32.500 0.068 0.000 1.295 173 K HN 0.541 nan 8.250 nan 0.000 0.433 174 E N 2.967 123.234 120.200 0.112 0.000 2.222 174 E HA 0.596 4.946 4.350 -0.000 0.000 0.267 174 E C -0.811 175.916 176.600 0.211 0.000 0.963 174 E CA -0.991 55.474 56.400 0.108 0.000 0.837 174 E CB 1.312 31.070 29.700 0.095 0.000 1.183 174 E HN 0.481 nan 8.360 nan 0.000 0.403 175 F N -0.972 119.031 119.950 0.089 0.000 2.685 175 F HA 0.618 5.145 4.527 -0.000 0.000 0.315 175 F C -1.730 174.045 175.800 -0.043 0.000 1.126 175 F CA -1.273 56.734 58.000 0.011 0.000 0.950 175 F CB 0.767 39.780 39.000 0.021 0.000 1.360 175 F HN 0.206 nan 8.300 nan 0.000 0.469 176 L N 1.589 122.807 121.223 -0.007 0.000 2.334 176 L HA 0.581 4.921 4.340 -0.000 0.000 0.272 176 L C -1.562 175.442 176.870 0.223 0.000 1.020 176 L CA -1.038 53.650 54.840 -0.253 0.000 0.812 176 L CB 2.051 43.484 42.059 -1.043 0.000 1.264 176 L HN 0.762 nan 8.230 nan 0.000 0.439 177 Y N 1.637 122.069 120.300 0.219 0.000 2.433 177 Y HA 0.339 4.889 4.550 -0.000 0.000 0.337 177 Y C -0.547 175.578 175.900 0.375 0.000 1.026 177 Y CA -1.068 57.242 58.100 0.349 0.000 1.037 177 Y CB 1.453 40.050 38.460 0.227 0.000 1.245 177 Y HN 0.410 nan 8.280 nan 0.000 0.443 178 K N 3.911 124.338 120.400 0.046 0.000 2.414 178 K HA -0.014 4.306 4.320 -0.000 0.000 0.272 178 K C -0.092 176.631 176.600 0.205 0.000 0.993 178 K CA -0.135 56.215 56.287 0.103 0.000 0.964 178 K CB 0.522 32.934 32.500 -0.147 0.000 0.925 178 K HN 0.769 nan 8.250 nan 0.000 0.487 179 Q N 2.111 122.022 119.800 0.185 0.000 2.342 179 Q HA -0.129 4.211 4.340 -0.000 0.000 0.330 179 Q C -1.040 175.101 176.000 0.236 0.000 1.117 179 Q CA 0.540 56.448 55.803 0.175 0.000 1.010 179 Q CB 0.311 29.113 28.738 0.107 0.000 1.204 179 Q HN 0.481 nan 8.270 nan 0.000 0.400 180 F N 5.662 125.656 119.950 0.074 0.000 2.421 180 F HA 0.536 5.063 4.527 -0.000 0.000 0.337 180 F C -0.276 175.548 175.800 0.039 0.000 1.105 180 F CA 0.200 58.246 58.000 0.078 0.000 1.049 180 F CB 0.868 39.912 39.000 0.074 0.000 1.139 180 F HN 0.650 nan 8.300 nan 0.000 0.479 181 V N 0.000 119.639 119.914 -0.459 0.000 2.409 181 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 181 V CA 0.000 61.982 62.300 -0.531 0.000 1.235 181 V CB 0.000 31.393 31.823 -0.717 0.000 1.184 181 V HN 0.000 nan 8.190 nan 0.000 0.556