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 2a3w_1_K DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.302 175.328 -0.043 0.000 0.993 1 H CA 0.000 56.018 56.048 -0.050 0.000 1.023 1 H CB 0.000 29.749 29.762 -0.022 0.000 1.292 2 T N 1.346 115.949 114.554 0.082 0.000 2.887 2 T HA 0.245 4.595 4.350 -0.000 0.000 0.288 2 T C -0.695 173.983 174.700 -0.037 0.000 1.021 2 T CA -0.832 61.290 62.100 0.037 0.000 1.000 2 T CB 1.925 70.858 68.868 0.108 0.000 1.034 2 T HN 0.529 nan 8.240 nan 0.000 0.467 3 D N 1.961 122.322 120.400 -0.066 0.000 2.316 3 D HA 0.245 4.884 4.640 -0.000 0.000 0.245 3 D C -0.169 175.998 176.300 -0.222 0.000 1.171 3 D CA -0.563 53.369 54.000 -0.115 0.000 0.856 3 D CB 0.892 41.664 40.800 -0.047 0.000 1.090 3 D HN 0.138 nan 8.370 nan 0.000 0.476 4 L N 2.676 123.634 121.223 -0.443 0.000 2.910 4 L HA 0.198 4.538 4.340 -0.000 0.000 0.252 4 L C 0.610 177.324 176.870 -0.260 0.000 1.195 4 L CA -0.084 54.370 54.840 -0.643 0.000 1.003 4 L CB -0.656 40.434 42.059 -1.615 0.000 1.328 4 L HN 0.261 nan 8.230 nan 0.000 0.540 5 S N 0.376 116.047 115.700 -0.049 0.000 2.626 5 S HA 0.279 4.749 4.470 -0.000 0.000 0.303 5 S C 1.404 176.053 174.600 0.082 0.000 1.256 5 S CA 0.956 59.230 58.200 0.123 0.000 1.069 5 S CB -0.023 63.227 63.200 0.083 0.000 0.807 5 S HN 0.748 nan 8.310 nan 0.000 0.500 6 G N 3.272 112.137 108.800 0.109 0.000 2.155 6 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.257 6 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.257 6 G C -0.130 174.779 174.900 0.015 0.000 0.983 6 G CA 0.547 45.663 45.100 0.026 0.000 0.676 6 G HN 0.616 nan 8.290 nan 0.000 0.528 7 K N -0.781 119.674 120.400 0.092 0.000 2.395 7 K HA 0.760 5.080 4.320 -0.000 0.000 0.247 7 K C -0.003 176.703 176.600 0.176 0.000 0.973 7 K CA -0.530 55.790 56.287 0.054 0.000 0.828 7 K CB 3.083 35.550 32.500 -0.055 0.000 1.272 7 K HN 0.588 nan 8.250 nan 0.000 0.439 8 V N -1.563 118.413 119.914 0.104 0.000 3.001 8 V HA 0.598 4.718 4.120 -0.000 0.000 0.314 8 V C -0.897 175.248 176.094 0.084 0.000 1.099 8 V CA -1.074 61.338 62.300 0.187 0.000 0.989 8 V CB 1.110 33.101 31.823 0.280 0.000 1.040 8 V HN 0.473 nan 8.190 nan 0.000 0.434 9 F N 1.643 121.745 119.950 0.254 0.000 2.427 9 F HA 0.606 5.133 4.527 -0.000 0.000 0.352 9 F C 0.417 176.184 175.800 -0.054 0.000 1.100 9 F CA -0.626 57.353 58.000 -0.036 0.000 1.191 9 F CB 1.432 40.371 39.000 -0.102 0.000 1.128 9 F HN 0.315 nan 8.300 nan 0.000 0.533 10 V N 5.400 125.298 119.914 -0.027 0.000 2.357 10 V HA 0.256 4.376 4.120 -0.000 0.000 0.284 10 V C -0.544 175.356 176.094 -0.323 0.000 1.018 10 V CA -0.787 61.486 62.300 -0.044 0.000 0.841 10 V CB 0.648 32.457 31.823 -0.023 0.000 0.991 10 V HN 0.416 nan 8.190 nan 0.000 0.437 11 F N 6.574 126.535 119.950 0.018 0.000 2.384 11 F HA 0.390 4.917 4.527 -0.000 0.000 0.359 11 F C -1.629 174.056 175.800 -0.193 0.000 1.143 11 F CA -2.348 55.601 58.000 -0.086 0.000 1.216 11 F CB 0.859 39.882 39.000 0.039 0.000 1.512 11 F HN 0.392 nan 8.300 nan 0.000 0.573 12 P HA -0.001 nan 4.420 nan 0.000 0.241 12 P C -0.499 176.759 177.300 -0.070 0.000 1.191 12 P CA 0.557 63.541 63.100 -0.193 0.000 0.771 12 P CB 0.288 31.755 31.700 -0.388 0.000 0.929 13 R N -1.824 118.667 120.500 -0.016 0.000 2.739 13 R HA 0.491 4.831 4.340 -0.000 0.000 0.271 13 R C -0.946 175.368 176.300 0.023 0.000 1.010 13 R CA -1.000 55.123 56.100 0.039 0.000 0.897 13 R CB 0.934 31.324 30.300 0.150 0.000 1.236 13 R HN -0.260 nan 8.270 nan 0.000 0.466 14 E N 1.480 121.682 120.200 0.004 0.000 2.316 14 E HA 0.270 4.620 4.350 -0.000 0.000 0.275 14 E C -0.946 175.677 176.600 0.039 0.000 1.029 14 E CA -0.019 56.381 56.400 -0.001 0.000 0.871 14 E CB 0.778 30.471 29.700 -0.013 0.000 1.022 14 E HN 0.660 nan 8.360 nan 0.000 0.418 15 S N 2.098 117.824 115.700 0.044 0.000 2.672 15 S HA 0.221 4.691 4.470 -0.000 0.000 0.271 15 S C -0.551 174.091 174.600 0.069 0.000 1.171 15 S CA -0.740 57.501 58.200 0.069 0.000 0.817 15 S CB 1.523 64.784 63.200 0.102 0.000 1.150 15 S HN 0.331 nan 8.310 nan 0.000 0.478 16 V N 1.303 121.276 119.914 0.099 0.000 3.427 16 V HA 0.260 4.380 4.120 -0.000 0.000 0.305 16 V C 1.281 177.514 176.094 0.231 0.000 1.412 16 V CA 1.356 63.742 62.300 0.143 0.000 1.086 16 V CB -0.277 31.626 31.823 0.133 0.000 0.964 16 V HN 1.127 nan 8.190 nan 0.000 0.439 17 T N -4.126 110.543 114.554 0.192 0.000 3.028 17 T HA 0.204 4.554 4.350 -0.000 0.000 0.250 17 T C 0.336 175.218 174.700 0.303 0.000 0.979 17 T CA -0.174 62.092 62.100 0.278 0.000 1.004 17 T CB -0.024 68.968 68.868 0.207 0.000 1.120 17 T HN 0.320 nan 8.240 nan 0.000 0.482 18 D N 4.016 124.532 120.400 0.192 0.000 2.401 18 D HA 0.277 4.917 4.640 -0.000 0.000 0.254 18 D C 0.167 176.588 176.300 0.201 0.000 1.192 18 D CA 0.562 54.670 54.000 0.179 0.000 0.885 18 D CB 0.213 41.130 40.800 0.196 0.000 1.147 18 D HN 0.708 nan 8.370 nan 0.000 0.478 19 H N -1.590 117.497 119.070 0.029 0.000 3.003 19 H HA 0.452 5.008 4.556 -0.000 0.000 0.327 19 H C -1.795 173.536 175.328 0.006 0.000 1.353 19 H CA -0.975 55.067 56.048 -0.010 0.000 1.142 19 H CB 0.304 29.872 29.762 -0.324 0.000 1.864 19 H HN 0.038 nan 8.280 nan 0.000 0.529 20 V N 2.579 122.503 119.914 0.017 0.000 2.378 20 V HA 0.186 4.306 4.120 -0.000 0.000 0.288 20 V C -0.198 175.869 176.094 -0.045 0.000 1.016 20 V CA -0.909 61.283 62.300 -0.179 0.000 0.840 20 V CB 1.191 32.700 31.823 -0.523 0.000 0.994 20 V HN 0.627 nan 8.190 nan 0.000 0.431 21 N N 3.995 122.690 118.700 -0.009 0.000 2.520 21 N HA 0.421 5.161 4.740 -0.000 0.000 0.273 21 N C -0.787 174.737 175.510 0.023 0.000 1.155 21 N CA -0.370 52.695 53.050 0.025 0.000 0.967 21 N CB 1.499 40.004 38.487 0.030 0.000 1.092 21 N HN 0.348 nan 8.380 nan 0.000 0.457 22 L N 3.001 124.224 121.223 0.001 0.000 2.313 22 L HA 0.532 4.872 4.340 -0.000 0.000 0.283 22 L C -0.207 176.673 176.870 0.017 0.000 1.013 22 L CA -0.493 54.378 54.840 0.053 0.000 0.816 22 L CB 1.174 43.279 42.059 0.076 0.000 1.236 22 L HN 0.416 nan 8.230 nan 0.000 0.419 23 I N 2.265 122.857 120.570 0.036 0.000 2.362 23 I HA 0.496 4.666 4.170 -0.000 0.000 0.289 23 I C 0.126 176.275 176.117 0.052 0.000 0.994 23 I CA -0.146 61.160 61.300 0.010 0.000 1.158 23 I CB 1.932 39.913 38.000 -0.031 0.000 1.315 23 I HN 0.513 nan 8.210 nan 0.000 0.451 24 T N 6.119 120.706 114.554 0.054 0.000 2.893 24 T HA 0.556 4.906 4.350 -0.000 0.000 0.293 24 T C -2.512 172.233 174.700 0.074 0.000 1.027 24 T CA -1.556 60.596 62.100 0.086 0.000 0.988 24 T CB 1.616 70.552 68.868 0.114 0.000 1.043 24 T HN 0.395 nan 8.240 nan 0.000 0.461 25 P HA 0.236 nan 4.420 nan 0.000 0.212 25 P C 0.862 178.209 177.300 0.077 0.000 1.816 25 P CA -0.437 62.707 63.100 0.073 0.000 0.944 25 P CB 0.068 31.812 31.700 0.074 0.000 1.896 26 L N 1.392 122.666 121.223 0.086 0.000 1.976 26 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 26 L C 1.569 178.491 176.870 0.088 0.000 1.071 26 L CA 2.116 57.019 54.840 0.104 0.000 0.746 26 L CB -0.719 41.421 42.059 0.136 0.000 0.890 26 L HN 0.133 nan 8.230 nan 0.000 0.432 27 E N -1.716 118.528 120.200 0.073 0.000 5.171 27 E HA -0.294 4.056 4.350 -0.000 0.000 0.184 27 E C 0.513 177.145 176.600 0.053 0.000 1.101 27 E CA 1.838 58.271 56.400 0.055 0.000 2.026 27 E CB -1.345 28.382 29.700 0.044 0.000 1.810 27 E HN 0.448 nan 8.360 nan 0.000 0.414 28 K N 2.524 122.965 120.400 0.069 0.000 2.183 28 K HA 0.317 4.637 4.320 -0.000 0.000 0.274 28 K C -2.467 174.189 176.600 0.092 0.000 1.009 28 K CA -1.724 54.600 56.287 0.062 0.000 0.888 28 K CB 0.996 33.536 32.500 0.067 0.000 1.078 28 K HN -0.034 nan 8.250 nan 0.000 0.459 29 P HA -0.054 nan 4.420 nan 0.000 0.265 29 P C -0.653 176.764 177.300 0.195 0.000 1.193 29 P CA 0.119 63.281 63.100 0.104 0.000 0.765 29 P CB 0.531 32.230 31.700 -0.001 0.000 0.823 30 L N 3.206 124.582 121.223 0.254 0.000 2.290 30 L HA 0.160 4.500 4.340 -0.000 0.000 0.284 30 L C 1.866 178.994 176.870 0.431 0.000 1.078 30 L CA 0.058 55.089 54.840 0.319 0.000 0.815 30 L CB 0.798 43.035 42.059 0.296 0.000 1.162 30 L HN 0.471 nan 8.230 nan 0.000 0.435 31 Q N 1.776 121.801 119.800 0.375 0.000 2.304 31 Q HA 0.158 4.498 4.340 -0.000 0.000 0.204 31 Q C -0.185 175.911 176.000 0.161 0.000 0.936 31 Q CA 0.517 56.480 55.803 0.267 0.000 0.878 31 Q CB 0.748 29.611 28.738 0.209 0.000 0.983 31 Q HN 0.618 nan 8.270 nan 0.000 0.516 32 N N -0.269 118.557 118.700 0.210 0.000 2.240 32 N HA 0.404 5.144 4.740 -0.000 0.000 0.302 32 N C -1.253 174.471 175.510 0.357 0.000 1.106 32 N CA -0.309 52.832 53.050 0.152 0.000 0.778 32 N CB 2.035 40.541 38.487 0.032 0.000 1.431 32 N HN 0.041 nan 8.380 nan 0.000 0.479 33 F N -1.725 118.346 119.950 0.201 0.000 2.693 33 F HA 0.664 5.190 4.527 -0.000 0.000 0.309 33 F C -1.351 174.562 175.800 0.188 0.000 1.129 33 F CA -0.626 57.502 58.000 0.214 0.000 0.948 33 F CB 1.539 40.668 39.000 0.214 0.000 1.315 33 F HN 0.148 nan 8.300 nan 0.000 0.447 34 T N 3.428 118.223 114.554 0.402 0.000 2.886 34 T HA 0.657 5.007 4.350 -0.000 0.000 0.292 34 T C -1.876 173.186 174.700 0.603 0.000 1.012 34 T CA -0.462 61.819 62.100 0.302 0.000 0.982 34 T CB 1.695 70.639 68.868 0.126 0.000 1.018 34 T HN 0.860 nan 8.240 nan 0.000 0.451 35 L N 2.867 124.352 121.223 0.437 0.000 2.381 35 L HA 0.816 5.156 4.340 -0.000 0.000 0.274 35 L C -1.401 175.631 176.870 0.270 0.000 0.988 35 L CA -0.219 54.824 54.840 0.337 0.000 0.824 35 L CB 1.020 43.151 42.059 0.119 0.000 1.263 35 L HN 0.813 nan 8.230 nan 0.000 0.410 36 c N 4.956 123.769 118.600 0.355 0.000 2.563 36 c HA 0.932 5.502 4.570 -0.000 0.000 0.314 36 c C -0.714 173.515 174.090 0.230 0.000 1.199 36 c CA -0.706 55.728 56.329 0.175 0.000 1.564 36 c CB 0.866 43.624 42.510 0.414 0.000 2.173 36 c HN 0.824 nan 8.230 nan 0.000 0.485 37 F N -0.351 119.543 119.950 -0.093 0.000 2.807 37 F HA 0.692 5.219 4.527 -0.000 0.000 0.316 37 F C -1.061 174.713 175.800 -0.043 0.000 1.162 37 F CA -1.184 56.779 58.000 -0.061 0.000 0.910 37 F CB 0.954 39.920 39.000 -0.057 0.000 1.314 37 F HN 0.382 nan 8.300 nan 0.000 0.454 38 R N 1.242 121.941 120.500 0.332 0.000 2.514 38 R HA 0.901 5.241 4.340 -0.000 0.000 0.301 38 R C -1.289 175.369 176.300 0.598 0.000 0.962 38 R CA -0.972 55.396 56.100 0.447 0.000 0.882 38 R CB 1.921 32.492 30.300 0.453 0.000 1.143 38 R HN 1.042 nan 8.270 nan 0.000 0.452 39 A N 2.549 125.691 122.820 0.537 0.000 2.475 39 A HA 0.550 4.870 4.320 -0.000 0.000 0.301 39 A C -2.053 175.628 177.584 0.162 0.000 1.059 39 A CA -0.467 51.840 52.037 0.451 0.000 0.710 39 A CB 1.608 20.915 19.000 0.511 0.000 1.288 39 A HN 0.629 nan 8.150 nan 0.000 0.408 40 Y N 1.185 121.395 120.300 -0.150 0.000 2.317 40 Y HA 0.657 5.207 4.550 -0.000 0.000 0.325 40 Y C -0.453 175.320 175.900 -0.211 0.000 1.066 40 Y CA -0.992 56.823 58.100 -0.476 0.000 1.203 40 Y CB 1.603 39.218 38.460 -1.407 0.000 1.127 40 Y HN 0.846 nan 8.280 nan 0.000 0.451 41 S N 3.289 118.925 115.700 -0.106 0.000 2.546 41 S HA 0.468 4.938 4.470 -0.000 0.000 0.274 41 S C -0.861 173.598 174.600 -0.234 0.000 1.121 41 S CA -0.617 57.377 58.200 -0.343 0.000 0.887 41 S CB 0.969 63.872 63.200 -0.494 0.000 1.094 41 S HN 0.658 nan 8.310 nan 0.000 0.474 42 D N 3.174 123.392 120.400 -0.303 0.000 2.559 42 D HA 0.219 4.859 4.640 -0.000 0.000 0.234 42 D C 0.090 176.461 176.300 0.118 0.000 1.226 42 D CA -0.275 53.611 54.000 -0.189 0.000 0.830 42 D CB -0.336 40.245 40.800 -0.365 0.000 1.028 42 D HN 0.383 nan 8.370 nan 0.000 0.492 43 L N 0.554 121.811 121.223 0.057 0.000 2.410 43 L HA 0.139 4.479 4.340 -0.000 0.000 0.273 43 L C 1.279 178.290 176.870 0.236 0.000 1.152 43 L CA -0.148 54.742 54.840 0.084 0.000 0.855 43 L CB 1.305 43.297 42.059 -0.111 0.000 1.129 43 L HN 0.026 nan 8.230 nan 0.000 0.463 44 S N 1.590 117.348 115.700 0.097 0.000 2.456 44 S HA 0.046 4.515 4.470 -0.000 0.000 0.224 44 S C 0.791 175.335 174.600 -0.093 0.000 1.035 44 S CA -0.032 58.092 58.200 -0.127 0.000 0.940 44 S CB 0.163 63.289 63.200 -0.123 0.000 0.799 44 S HN 0.670 nan 8.310 nan 0.000 0.508 45 R N 1.297 121.794 120.500 -0.006 0.000 2.738 45 R HA 0.622 4.962 4.340 -0.000 0.000 0.275 45 R C 0.148 176.442 176.300 -0.011 0.000 1.121 45 R CA -0.143 55.952 56.100 -0.009 0.000 1.207 45 R CB 0.097 30.408 30.300 0.018 0.000 1.141 45 R HN 0.066 nan 8.270 nan 0.000 0.571 46 A N 0.864 123.640 122.820 -0.074 0.000 2.445 46 A HA 0.361 4.681 4.320 -0.000 0.000 0.242 46 A C -0.857 176.638 177.584 -0.149 0.000 1.075 46 A CA -0.180 51.710 52.037 -0.246 0.000 0.777 46 A CB -0.277 18.631 19.000 -0.154 0.000 1.013 46 A HN 0.747 nan 8.150 nan 0.000 0.493 47 Y N -0.620 119.428 120.300 -0.420 0.000 2.592 47 Y HA 0.647 5.196 4.550 -0.000 0.000 0.334 47 Y C -0.254 175.473 175.900 -0.288 0.000 1.136 47 Y CA -0.820 57.143 58.100 -0.229 0.000 1.042 47 Y CB 0.732 39.169 38.460 -0.038 0.000 1.325 47 Y HN 0.593 nan 8.280 nan 0.000 0.457 48 S N 1.999 117.821 115.700 0.204 0.000 2.513 48 S HA 0.431 4.901 4.470 -0.000 0.000 0.276 48 S C 0.135 174.869 174.600 0.223 0.000 1.254 48 S CA -0.531 57.825 58.200 0.260 0.000 1.053 48 S CB 0.462 63.810 63.200 0.247 0.000 0.958 48 S HN 0.817 nan 8.310 nan 0.000 0.491 49 L N 3.710 125.052 121.223 0.199 0.000 2.316 49 L HA 0.466 4.806 4.340 -0.000 0.000 0.207 49 L C -0.043 176.769 176.870 -0.096 0.000 1.070 49 L CA 0.290 55.148 54.840 0.030 0.000 0.820 49 L CB 0.185 42.401 42.059 0.261 0.000 0.992 49 L HN 0.700 nan 8.230 nan 0.000 0.466 50 F N -0.130 119.771 119.950 -0.081 0.000 2.831 50 F HA 0.380 4.907 4.527 -0.000 0.000 0.346 50 F C -0.428 175.397 175.800 0.041 0.000 1.224 50 F CA -0.628 57.322 58.000 -0.084 0.000 1.048 50 F CB 1.540 40.502 39.000 -0.064 0.000 1.339 50 F HN -0.360 nan 8.300 nan 0.000 0.514 51 S N 5.772 121.296 115.700 -0.293 0.000 2.437 51 S HA 0.542 5.012 4.470 -0.000 0.000 0.305 51 S C -1.840 172.645 174.600 -0.192 0.000 1.109 51 S CA -0.274 57.844 58.200 -0.136 0.000 1.099 51 S CB 0.712 63.855 63.200 -0.095 0.000 1.004 51 S HN 0.586 nan 8.310 nan 0.000 0.475 52 Y N 5.324 125.535 120.300 -0.148 0.000 2.333 52 Y HA 0.568 5.118 4.550 -0.000 0.000 0.324 52 Y C -1.318 174.580 175.900 -0.004 0.000 1.033 52 Y CA -1.030 57.012 58.100 -0.096 0.000 1.224 52 Y CB 0.668 39.130 38.460 0.003 0.000 1.120 52 Y HN 0.670 nan 8.280 nan 0.000 0.457 53 N N 2.518 121.267 118.700 0.082 0.000 2.319 53 N HA 0.598 5.338 4.740 -0.000 0.000 0.305 53 N C -0.660 174.963 175.510 0.188 0.000 1.103 53 N CA -0.401 52.744 53.050 0.157 0.000 0.815 53 N CB 2.050 40.607 38.487 0.117 0.000 1.288 53 N HN 0.646 nan 8.380 nan 0.000 0.493 54 T N -1.998 112.691 114.554 0.225 0.000 2.927 54 T HA 0.399 4.749 4.350 -0.000 0.000 0.286 54 T C -0.015 174.644 174.700 -0.068 0.000 1.040 54 T CA -0.792 61.399 62.100 0.152 0.000 1.010 54 T CB 1.032 69.962 68.868 0.104 0.000 1.177 54 T HN 0.252 nan 8.240 nan 0.000 0.546 55 Q N 0.445 119.931 119.800 -0.524 0.000 2.239 55 Q HA 0.396 4.736 4.340 -0.000 0.000 0.286 55 Q C 1.394 177.272 176.000 -0.204 0.000 1.102 55 Q CA 1.782 57.235 55.803 -0.584 0.000 0.936 55 Q CB -0.668 27.694 28.738 -0.627 0.000 1.127 55 Q HN 1.406 nan 8.270 nan 0.000 0.380 56 G N 4.118 112.849 108.800 -0.115 0.000 2.179 56 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.257 56 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.257 56 G C -0.161 174.742 174.900 0.004 0.000 1.010 56 G CA 0.397 45.473 45.100 -0.039 0.000 0.736 56 G HN 0.574 nan 8.290 nan 0.000 0.513 57 R N -0.017 120.499 120.500 0.027 0.000 2.539 57 R HA 0.335 4.674 4.340 -0.000 0.000 0.295 57 R C -1.237 175.113 176.300 0.083 0.000 1.138 57 R CA -0.832 55.308 56.100 0.066 0.000 0.936 57 R CB 1.113 31.472 30.300 0.097 0.000 1.182 57 R HN 0.224 nan 8.270 nan 0.000 0.459 58 D N 1.607 122.042 120.400 0.058 0.000 2.304 58 D HA 0.084 4.724 4.640 -0.000 0.000 0.247 58 D C -0.078 176.246 176.300 0.041 0.000 1.089 58 D CA 0.266 54.290 54.000 0.040 0.000 0.910 58 D CB 0.707 41.511 40.800 0.007 0.000 1.199 58 D HN 0.404 nan 8.370 nan 0.000 0.426 59 N N 1.951 120.659 118.700 0.014 0.000 2.714 59 N HA -0.234 4.506 4.740 -0.000 0.000 0.252 59 N C 0.512 176.074 175.510 0.087 0.000 1.014 59 N CA 0.833 53.881 53.050 -0.004 0.000 0.735 59 N CB -0.919 37.487 38.487 -0.136 0.000 0.924 59 N HN 0.574 nan 8.380 nan 0.000 0.540 60 E N 0.208 120.494 120.200 0.143 0.000 2.106 60 E HA 0.093 4.443 4.350 -0.000 0.000 0.192 60 E C 0.518 177.139 176.600 0.036 0.000 0.984 60 E CA 1.020 57.518 56.400 0.162 0.000 0.806 60 E CB 0.255 30.137 29.700 0.303 0.000 0.750 60 E HN 0.600 nan 8.360 nan 0.000 0.458 61 L N 0.459 121.699 121.223 0.028 0.000 2.596 61 L HA 0.405 4.745 4.340 -0.000 0.000 0.265 61 L C -2.076 174.873 176.870 0.132 0.000 0.962 61 L CA -0.872 53.902 54.840 -0.109 0.000 0.891 61 L CB 1.272 42.931 42.059 -0.666 0.000 1.248 61 L HN 0.098 nan 8.230 nan 0.000 0.410 62 L N 5.750 127.104 121.223 0.219 0.000 2.476 62 L HA 0.603 4.943 4.340 -0.000 0.000 0.269 62 L C -1.440 175.689 176.870 0.431 0.000 0.965 62 L CA -0.294 54.717 54.840 0.284 0.000 0.845 62 L CB 2.188 44.296 42.059 0.082 0.000 1.259 62 L HN 0.271 nan 8.230 nan 0.000 0.403 63 V N 5.481 125.684 119.914 0.481 0.000 2.364 63 V HA 0.365 4.484 4.120 -0.000 0.000 0.272 63 V C -0.977 175.429 176.094 0.520 0.000 1.036 63 V CA -0.339 62.297 62.300 0.560 0.000 0.880 63 V CB 0.764 32.958 31.823 0.619 0.000 0.991 63 V HN 0.685 nan 8.190 nan 0.000 0.460 64 Y N 4.494 125.000 120.300 0.344 0.000 2.391 64 Y HA 0.584 5.133 4.550 -0.000 0.000 0.341 64 Y C -0.146 175.784 175.900 0.050 0.000 0.965 64 Y CA -1.306 56.902 58.100 0.181 0.000 1.067 64 Y CB 1.889 40.475 38.460 0.210 0.000 1.199 64 Y HN 0.616 nan 8.280 nan 0.000 0.450 65 K N 4.919 124.979 120.400 -0.567 0.000 2.292 65 K HA 0.266 4.586 4.320 -0.000 0.000 0.270 65 K C 0.301 176.394 176.600 -0.845 0.000 1.062 65 K CA -0.129 55.718 56.287 -0.733 0.000 0.916 65 K CB 0.740 32.652 32.500 -0.980 0.000 1.166 65 K HN 0.758 nan 8.250 nan 0.000 0.458 66 E N 4.382 124.292 120.200 -0.483 0.000 2.112 66 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 66 E C 0.167 176.590 176.600 -0.296 0.000 0.979 66 E CA 0.915 57.144 56.400 -0.285 0.000 0.814 66 E CB 0.072 29.739 29.700 -0.055 0.000 0.762 66 E HN 0.669 nan 8.360 nan 0.000 0.460 67 R N -0.821 119.472 120.500 -0.344 0.000 2.764 67 R HA 0.319 4.659 4.340 -0.000 0.000 0.276 67 R C -0.444 175.642 176.300 -0.355 0.000 1.021 67 R CA -0.772 55.144 56.100 -0.305 0.000 0.870 67 R CB 0.650 30.821 30.300 -0.215 0.000 1.293 67 R HN -0.097 nan 8.270 nan 0.000 0.469 68 V N -0.644 119.072 119.914 -0.330 0.000 2.788 68 V HA 0.395 4.515 4.120 -0.000 0.000 0.307 68 V C 1.308 177.268 176.094 -0.223 0.000 1.069 68 V CA 0.878 63.008 62.300 -0.284 0.000 1.173 68 V CB 0.172 31.812 31.823 -0.305 0.000 0.925 68 V HN 1.250 nan 8.190 nan 0.000 0.492 69 G N 2.366 111.059 108.800 -0.179 0.000 2.189 69 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.267 69 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.267 69 G C -0.024 174.783 174.900 -0.156 0.000 0.975 69 G CA 0.563 45.602 45.100 -0.101 0.000 0.644 69 G HN 0.986 nan 8.290 nan 0.000 0.537 70 E N -0.736 119.247 120.200 -0.361 0.000 2.246 70 E HA 0.578 4.928 4.350 -0.000 0.000 0.266 70 E C -1.398 174.853 176.600 -0.581 0.000 0.880 70 E CA -0.730 55.474 56.400 -0.326 0.000 0.762 70 E CB 1.399 30.963 29.700 -0.227 0.000 1.180 70 E HN 0.269 nan 8.360 nan 0.000 0.416 71 Y N 0.597 120.685 120.300 -0.354 0.000 2.350 71 Y HA 0.350 4.900 4.550 -0.000 0.000 0.338 71 Y C 0.024 175.697 175.900 -0.378 0.000 0.961 71 Y CA -0.641 57.151 58.100 -0.513 0.000 1.100 71 Y CB 2.197 39.995 38.460 -1.103 0.000 1.179 71 Y HN 0.296 nan 8.280 nan 0.000 0.454 72 S N 3.647 119.413 115.700 0.110 0.000 2.472 72 S HA 0.604 5.074 4.470 -0.000 0.000 0.303 72 S C -1.396 173.534 174.600 0.551 0.000 1.099 72 S CA -0.633 57.739 58.200 0.286 0.000 1.077 72 S CB 1.320 64.695 63.200 0.291 0.000 1.031 72 S HN 0.522 nan 8.310 nan 0.000 0.487 73 L N 3.675 125.190 121.223 0.486 0.000 2.313 73 L HA 0.608 4.948 4.340 -0.000 0.000 0.283 73 L C -1.890 175.082 176.870 0.170 0.000 1.013 73 L CA -0.356 54.725 54.840 0.403 0.000 0.816 73 L CB 0.648 42.870 42.059 0.271 0.000 1.236 73 L HN 0.579 nan 8.230 nan 0.000 0.419 74 Y N 5.743 126.117 120.300 0.123 0.000 2.328 74 Y HA 0.588 5.138 4.550 -0.000 0.000 0.337 74 Y C -0.172 175.689 175.900 -0.065 0.000 1.008 74 Y CA -0.711 57.408 58.100 0.033 0.000 1.129 74 Y CB 1.438 39.913 38.460 0.026 0.000 1.185 74 Y HN 0.316 nan 8.280 nan 0.000 0.476 75 I N 2.561 123.101 120.570 -0.049 0.000 2.418 75 I HA 0.284 4.454 4.170 -0.000 0.000 0.287 75 I C 0.767 176.748 176.117 -0.226 0.000 1.008 75 I CA -0.864 60.286 61.300 -0.250 0.000 1.104 75 I CB 1.117 38.722 38.000 -0.658 0.000 1.264 75 I HN 0.855 nan 8.210 nan 0.000 0.438 76 G N 6.292 115.012 108.800 -0.132 0.000 2.395 76 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.300 76 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.300 76 G C 1.030 175.860 174.900 -0.117 0.000 0.998 76 G CA 1.120 46.110 45.100 -0.182 0.000 1.046 76 G HN 0.874 nan 8.290 nan 0.000 0.513 77 R N -2.537 118.008 120.500 0.075 0.000 3.769 77 R HA -0.196 4.144 4.340 -0.000 0.000 0.443 77 R C 1.027 177.496 176.300 0.281 0.000 0.647 77 R CA 1.897 58.115 56.100 0.197 0.000 1.563 77 R CB -1.588 28.796 30.300 0.140 0.000 2.174 77 R HN 0.795 nan 8.270 nan 0.000 0.403 78 H N 0.957 120.000 119.070 -0.045 0.000 2.607 78 H HA 0.327 4.883 4.556 -0.000 0.000 0.367 78 H C 0.292 175.499 175.328 -0.202 0.000 1.181 78 H CA -0.119 55.867 56.048 -0.104 0.000 1.402 78 H CB 0.935 30.620 29.762 -0.129 0.000 1.474 78 H HN -0.008 nan 8.280 nan 0.000 0.596 79 K N 1.764 122.046 120.400 -0.196 0.000 2.468 79 K HA 0.375 4.695 4.320 -0.000 0.000 0.252 79 K C -1.551 174.912 176.600 -0.229 0.000 0.932 79 K CA -0.697 55.300 56.287 -0.483 0.000 0.794 79 K CB 1.975 33.895 32.500 -0.967 0.000 1.241 79 K HN 0.462 nan 8.250 nan 0.000 0.428 80 V N -0.562 119.265 119.914 -0.145 0.000 2.823 80 V HA 0.719 4.839 4.120 -0.000 0.000 0.312 80 V C -0.827 175.290 176.094 0.039 0.000 1.072 80 V CA -0.474 61.817 62.300 -0.015 0.000 0.937 80 V CB 1.696 33.563 31.823 0.073 0.000 1.013 80 V HN 0.784 nan 8.190 nan 0.000 0.430 81 T N 2.568 117.143 114.554 0.035 0.000 2.886 81 T HA 0.706 5.055 4.350 -0.000 0.000 0.292 81 T C -0.431 174.283 174.700 0.023 0.000 1.012 81 T CA -0.425 61.693 62.100 0.030 0.000 0.982 81 T CB 1.743 70.603 68.868 -0.013 0.000 1.018 81 T HN 0.890 nan 8.240 nan 0.000 0.451 82 S N 1.642 117.332 115.700 -0.016 0.000 2.548 82 S HA 0.567 5.037 4.470 -0.000 0.000 0.286 82 S C -0.786 173.779 174.600 -0.059 0.000 1.098 82 S CA -0.950 57.235 58.200 -0.024 0.000 0.930 82 S CB 1.595 64.816 63.200 0.035 0.000 1.070 82 S HN 0.519 nan 8.310 nan 0.000 0.480 83 K N 1.093 121.469 120.400 -0.039 0.000 2.156 83 K HA 0.816 5.136 4.320 -0.000 0.000 0.250 83 K C -1.212 175.378 176.600 -0.016 0.000 0.955 83 K CA -0.745 55.523 56.287 -0.032 0.000 0.855 83 K CB 2.029 34.506 32.500 -0.038 0.000 1.101 83 K HN 0.301 nan 8.250 nan 0.000 0.434 84 V N 2.910 122.831 119.914 0.011 0.000 3.087 84 V HA 0.406 4.526 4.120 -0.000 0.000 0.306 84 V C -1.445 174.663 176.094 0.023 0.000 1.187 84 V CA -0.934 61.375 62.300 0.015 0.000 0.999 84 V CB 2.008 33.850 31.823 0.032 0.000 1.049 84 V HN 0.629 nan 8.190 nan 0.000 0.431 85 I N 5.354 125.934 120.570 0.016 0.000 2.396 85 I HA 0.399 4.569 4.170 -0.000 0.000 0.289 85 I C 0.202 176.349 176.117 0.050 0.000 1.056 85 I CA 0.393 61.708 61.300 0.025 0.000 1.365 85 I CB 0.541 38.550 38.000 0.016 0.000 1.407 85 I HN 0.754 nan 8.210 nan 0.000 0.509 86 E N 6.064 126.306 120.200 0.070 0.000 2.356 86 E HA 0.495 4.845 4.350 -0.000 0.000 0.275 86 E C -1.393 175.278 176.600 0.117 0.000 0.904 86 E CA -1.222 55.240 56.400 0.103 0.000 0.757 86 E CB 1.760 31.549 29.700 0.149 0.000 1.232 86 E HN 0.315 nan 8.360 nan 0.000 0.442 87 K N 1.142 121.616 120.400 0.123 0.000 2.258 87 K HA 0.324 4.644 4.320 -0.000 0.000 0.264 87 K C -1.082 175.649 176.600 0.218 0.000 1.007 87 K CA -0.222 56.147 56.287 0.137 0.000 0.941 87 K CB 0.555 33.111 32.500 0.095 0.000 0.966 87 K HN 0.432 nan 8.250 nan 0.000 0.480 88 F N 3.011 122.989 119.950 0.047 0.000 2.557 88 F HA 0.386 4.913 4.527 -0.000 0.000 0.316 88 F C -2.317 173.509 175.800 0.043 0.000 1.141 88 F CA -2.127 55.902 58.000 0.049 0.000 0.922 88 F CB 1.065 40.083 39.000 0.030 0.000 1.194 88 F HN 0.383 nan 8.300 nan 0.000 0.443 89 P HA 0.785 nan 4.420 nan 0.000 0.281 89 P C -1.773 175.466 177.300 -0.101 0.000 1.249 89 P CA -0.632 62.044 63.100 -0.706 0.000 0.810 89 P CB 1.685 32.898 31.700 -0.812 0.000 1.008 90 A N 1.863 124.730 122.820 0.077 0.000 2.547 90 A HA 0.651 4.971 4.320 -0.000 0.000 0.297 90 A C -2.994 174.634 177.584 0.072 0.000 1.056 90 A CA -1.398 50.693 52.037 0.091 0.000 0.688 90 A CB 0.760 19.813 19.000 0.089 0.000 1.282 90 A HN 0.365 nan 8.150 nan 0.000 0.400 91 P HA 0.358 nan 4.420 nan 0.000 0.269 91 P C -0.718 176.625 177.300 0.071 0.000 1.209 91 P CA -0.030 62.893 63.100 -0.295 0.000 0.776 91 P CB 0.927 32.420 31.700 -0.345 0.000 0.876 92 V N 2.655 122.678 119.914 0.182 0.000 2.888 92 V HA 0.324 4.444 4.120 -0.000 0.000 0.309 92 V C -1.356 174.915 176.094 0.295 0.000 1.114 92 V CA -0.643 61.799 62.300 0.236 0.000 0.940 92 V CB 1.949 33.912 31.823 0.233 0.000 1.021 92 V HN 0.615 nan 8.190 nan 0.000 0.426 93 H N 6.458 125.628 119.070 0.166 0.000 2.504 93 H HA 0.575 5.131 4.556 -0.000 0.000 0.322 93 H C -1.237 174.049 175.328 -0.069 0.000 1.055 93 H CA -0.390 55.727 56.048 0.116 0.000 1.231 93 H CB 1.482 31.423 29.762 0.298 0.000 1.417 93 H HN 0.592 nan 8.280 nan 0.000 0.472 94 I N 5.029 125.179 120.570 -0.700 0.000 2.433 94 I HA 0.204 4.374 4.170 -0.000 0.000 0.292 94 I C -0.395 175.310 176.117 -0.688 0.000 1.001 94 I CA -0.539 60.369 61.300 -0.654 0.000 1.119 94 I CB 1.581 39.117 38.000 -0.774 0.000 1.289 94 I HN 0.467 nan 8.210 nan 0.000 0.438 95 c N 5.455 123.900 118.600 -0.258 0.000 2.455 95 c HA 0.707 5.277 4.570 -0.000 0.000 0.320 95 c C -0.329 173.740 174.090 -0.035 0.000 1.226 95 c CA -0.698 55.564 56.329 -0.110 0.000 1.569 95 c CB 1.728 44.218 42.510 -0.033 0.000 2.200 95 c HN 0.564 nan 8.230 nan 0.000 0.491 96 V N 4.609 124.465 119.914 -0.098 0.000 2.569 96 V HA 0.743 4.863 4.120 -0.000 0.000 0.301 96 V C -0.212 175.760 176.094 -0.203 0.000 1.044 96 V CA 0.103 62.228 62.300 -0.293 0.000 0.874 96 V CB 2.064 33.502 31.823 -0.641 0.000 1.002 96 V HN 1.054 nan 8.190 nan 0.000 0.424 97 S N 5.517 121.068 115.700 -0.248 0.000 2.578 97 S HA 0.837 5.307 4.470 -0.000 0.000 0.301 97 S C -1.238 173.124 174.600 -0.396 0.000 1.091 97 S CA -0.662 57.316 58.200 -0.369 0.000 1.032 97 S CB 1.896 64.976 63.200 -0.199 0.000 1.064 97 S HN 1.061 nan 8.310 nan 0.000 0.508 98 W N 1.200 121.987 121.300 -0.856 0.000 3.138 98 W HA 0.605 5.265 4.660 -0.000 0.000 0.331 98 W C -1.480 174.844 176.519 -0.326 0.000 1.166 98 W CA -0.490 56.535 57.345 -0.533 0.000 1.212 98 W CB 1.520 30.691 29.460 -0.483 0.000 1.399 98 W HN 0.882 nan 8.180 nan 0.000 0.514 99 E N 3.439 123.008 120.200 -1.052 0.000 2.216 99 E HA 0.232 4.582 4.350 -0.000 0.000 0.260 99 E C 0.235 176.053 176.600 -1.304 0.000 0.880 99 E CA -0.129 55.735 56.400 -0.893 0.000 0.765 99 E CB 2.275 31.686 29.700 -0.482 0.000 1.174 99 E HN 0.424 nan 8.360 nan 0.000 0.417 100 S N 2.418 117.408 115.700 -1.184 0.000 2.356 100 S HA -0.181 4.289 4.470 -0.000 0.000 0.223 100 S C 1.855 176.161 174.600 -0.490 0.000 1.032 100 S CA 2.181 59.829 58.200 -0.921 0.000 1.005 100 S CB -0.118 62.747 63.200 -0.558 0.000 0.867 100 S HN 0.649 nan 8.310 nan 0.000 0.449 101 S N 0.982 116.462 115.700 -0.367 0.000 2.383 101 S HA -0.100 4.370 4.470 -0.000 0.000 0.229 101 S C 1.959 176.443 174.600 -0.193 0.000 1.030 101 S CA 1.671 59.735 58.200 -0.225 0.000 1.002 101 S CB -0.675 62.427 63.200 -0.164 0.000 0.829 101 S HN 0.726 nan 8.310 nan 0.000 0.467 102 S N -0.575 114.980 115.700 -0.242 0.000 2.506 102 S HA 0.534 5.004 4.470 -0.000 0.000 0.219 102 S C 1.711 176.214 174.600 -0.163 0.000 1.031 102 S CA 0.593 58.689 58.200 -0.173 0.000 0.911 102 S CB -0.136 62.969 63.200 -0.158 0.000 0.812 102 S HN 1.473 nan 8.310 nan 0.000 0.497 103 G N 1.480 110.115 108.800 -0.274 0.000 2.199 103 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.254 103 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.254 103 G C 0.054 174.902 174.900 -0.085 0.000 0.982 103 G CA 0.139 45.159 45.100 -0.134 0.000 0.632 103 G HN 0.494 nan 8.290 nan 0.000 0.529 104 I N 1.903 122.364 120.570 -0.181 0.000 2.598 104 I HA 0.451 4.621 4.170 -0.000 0.000 0.284 104 I C 0.971 177.066 176.117 -0.036 0.000 1.140 104 I CA 0.265 61.517 61.300 -0.080 0.000 1.420 104 I CB 0.614 38.555 38.000 -0.099 0.000 1.387 104 I HN 0.440 nan 8.210 nan 0.000 0.553 105 A N 7.268 130.137 122.820 0.082 0.000 2.288 105 A HA 0.558 4.878 4.320 -0.000 0.000 0.320 105 A C -0.095 177.484 177.584 -0.009 0.000 1.217 105 A CA -0.632 51.452 52.037 0.077 0.000 0.840 105 A CB 0.618 19.708 19.000 0.149 0.000 1.179 105 A HN 0.740 nan 8.150 nan 0.000 0.504 106 E N 1.411 121.570 120.200 -0.068 0.000 2.158 106 E HA 0.461 4.811 4.350 -0.000 0.000 0.271 106 E C -1.677 174.860 176.600 -0.105 0.000 0.911 106 E CA -0.182 56.191 56.400 -0.044 0.000 0.767 106 E CB 1.659 31.424 29.700 0.107 0.000 1.120 106 E HN 0.556 nan 8.360 nan 0.000 0.405 107 F N 2.082 121.975 119.950 -0.095 0.000 2.436 107 F HA 0.378 4.905 4.527 -0.000 0.000 0.340 107 F C -0.751 174.898 175.800 -0.252 0.000 1.113 107 F CA -0.451 57.493 58.000 -0.094 0.000 1.022 107 F CB 0.886 39.816 39.000 -0.116 0.000 1.128 107 F HN 0.403 nan 8.300 nan 0.000 0.466 108 W N 6.203 127.515 121.300 0.021 0.000 2.475 108 W HA 0.561 5.221 4.660 -0.000 0.000 0.320 108 W C -1.229 175.207 176.519 -0.138 0.000 1.022 108 W CA -0.595 56.710 57.345 -0.068 0.000 1.240 108 W CB 1.075 30.484 29.460 -0.086 0.000 1.328 108 W HN 0.041 nan 8.180 nan 0.000 0.439 109 I N 5.059 125.617 120.570 -0.021 0.000 2.355 109 I HA 0.146 4.316 4.170 -0.000 0.000 0.288 109 I C 0.222 176.262 176.117 -0.129 0.000 0.999 109 I CA -0.997 60.225 61.300 -0.131 0.000 1.163 109 I CB 0.986 38.864 38.000 -0.204 0.000 1.316 109 I HN 0.550 nan 8.210 nan 0.000 0.454 110 N N 5.143 123.735 118.700 -0.180 0.000 2.721 110 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 110 N C 1.116 176.031 175.510 -0.992 0.000 1.072 110 N CA 1.217 53.933 53.050 -0.557 0.000 0.710 110 N CB -1.046 37.318 38.487 -0.204 0.000 0.993 110 N HN 1.111 nan 8.380 nan 0.000 0.547 111 G N -2.232 106.228 108.800 -0.568 0.000 2.148 111 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 111 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 111 G C 0.119 175.115 174.900 0.160 0.000 0.981 111 G CA 0.784 45.766 45.100 -0.197 0.000 0.670 111 G HN 0.513 nan 8.290 nan 0.000 0.528 112 T N 3.344 117.932 114.554 0.056 0.000 2.758 112 T HA 0.566 4.916 4.350 -0.000 0.000 0.285 112 T C -2.309 172.251 174.700 -0.234 0.000 0.981 112 T CA -0.937 61.147 62.100 -0.027 0.000 0.965 112 T CB 2.586 71.408 68.868 -0.076 0.000 0.927 112 T HN 0.136 nan 8.240 nan 0.000 0.448 113 P HA 0.226 nan 4.420 nan 0.000 0.276 113 P C -0.367 176.602 177.300 -0.551 0.000 1.235 113 P CA -0.326 62.084 63.100 -1.150 0.000 0.772 113 P CB 0.709 31.597 31.700 -1.353 0.000 0.871 114 L N 2.830 123.788 121.223 -0.442 0.000 2.454 114 L HA 0.319 4.659 4.340 -0.000 0.000 0.256 114 L C 0.694 177.448 176.870 -0.193 0.000 1.136 114 L CA -1.398 53.310 54.840 -0.219 0.000 0.804 114 L CB 0.520 42.520 42.059 -0.099 0.000 1.181 114 L HN 0.111 nan 8.230 nan 0.000 0.469 115 V N 1.284 121.132 119.914 -0.109 0.000 2.557 115 V HA -0.052 4.068 4.120 -0.000 0.000 0.301 115 V C 0.533 176.598 176.094 -0.049 0.000 1.026 115 V CA -0.084 62.168 62.300 -0.080 0.000 1.137 115 V CB -0.197 31.597 31.823 -0.049 0.000 0.917 115 V HN 0.612 nan 8.190 nan 0.000 0.484 116 K N 4.942 125.306 120.400 -0.060 0.000 2.401 116 K HA 0.262 4.582 4.320 -0.000 0.000 0.278 116 K C -0.011 176.593 176.600 0.007 0.000 1.018 116 K CA -0.164 56.106 56.287 -0.028 0.000 0.981 116 K CB 0.464 32.939 32.500 -0.042 0.000 0.933 116 K HN 0.525 nan 8.250 nan 0.000 0.477 117 K N 0.597 121.022 120.400 0.042 0.000 2.331 117 K HA 0.587 4.907 4.320 -0.000 0.000 0.238 117 K C -0.206 176.435 176.600 0.068 0.000 1.058 117 K CA -1.007 55.312 56.287 0.053 0.000 0.871 117 K CB 2.073 34.619 32.500 0.076 0.000 1.292 117 K HN 0.766 nan 8.250 nan 0.000 0.470 118 G N 0.751 109.597 108.800 0.075 0.000 2.701 118 G HA2 0.685 4.645 3.960 -0.000 0.000 0.300 118 G HA3 0.685 4.645 3.960 -0.000 0.000 0.300 118 G C -1.328 173.654 174.900 0.136 0.000 1.410 118 G CA -0.714 44.446 45.100 0.099 0.000 1.014 118 G HN 0.519 nan 8.290 nan 0.000 0.509 119 L N -0.792 120.569 121.223 0.230 0.000 2.591 119 L HA 0.754 5.094 4.340 -0.000 0.000 0.257 119 L C 0.130 177.214 176.870 0.357 0.000 0.935 119 L CA -1.305 53.680 54.840 0.242 0.000 0.873 119 L CB 1.927 44.090 42.059 0.173 0.000 1.397 119 L HN 0.640 nan 8.230 nan 0.000 0.414 120 R N 1.041 121.673 120.500 0.220 0.000 3.264 120 R HA -0.187 4.153 4.340 -0.000 0.000 0.251 120 R C -0.177 176.326 176.300 0.339 0.000 0.971 120 R CA 0.979 57.185 56.100 0.177 0.000 0.658 120 R CB -1.277 29.018 30.300 -0.010 0.000 1.095 120 R HN 0.944 nan 8.270 nan 0.000 0.443 121 Q N 0.286 120.193 119.800 0.178 0.000 2.274 121 Q HA 0.203 4.543 4.340 -0.000 0.000 0.280 121 Q C 1.342 177.366 176.000 0.040 0.000 1.047 121 Q CA 1.462 57.302 55.803 0.061 0.000 0.907 121 Q CB 0.449 29.197 28.738 0.016 0.000 1.171 121 Q HN 0.514 nan 8.270 nan 0.000 0.381 122 G N 3.059 111.821 108.800 -0.063 0.000 2.225 122 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.254 122 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.254 122 G C -0.389 174.372 174.900 -0.232 0.000 0.988 122 G CA 0.284 45.297 45.100 -0.145 0.000 0.625 122 G HN 0.722 nan 8.290 nan 0.000 0.527 123 Y N 0.874 121.092 120.300 -0.137 0.000 2.304 123 Y HA 0.594 5.144 4.550 -0.000 0.000 0.327 123 Y C -0.113 175.737 175.900 -0.084 0.000 1.209 123 Y CA -0.982 57.093 58.100 -0.042 0.000 1.299 123 Y CB 0.357 38.874 38.460 0.095 0.000 1.249 123 Y HN 0.048 nan 8.280 nan 0.000 0.519 124 F N 5.472 125.142 119.950 -0.466 0.000 2.427 124 F HA 0.386 4.913 4.527 -0.000 0.000 0.346 124 F C -0.129 175.296 175.800 -0.625 0.000 1.120 124 F CA -1.141 56.686 58.000 -0.287 0.000 1.033 124 F CB 1.195 40.091 39.000 -0.173 0.000 1.126 124 F HN 0.357 nan 8.300 nan 0.000 0.462 125 V N 3.891 123.811 119.914 0.010 0.000 2.572 125 V HA 0.222 4.342 4.120 -0.000 0.000 0.291 125 V C 0.412 176.563 176.094 0.094 0.000 1.039 125 V CA -0.402 61.911 62.300 0.020 0.000 1.055 125 V CB 0.572 32.375 31.823 -0.033 0.000 0.969 125 V HN 0.676 nan 8.190 nan 0.000 0.482 126 E N 4.060 124.334 120.200 0.123 0.000 2.422 126 E HA 0.397 4.747 4.350 -0.000 0.000 0.260 126 E C 0.398 177.124 176.600 0.210 0.000 1.108 126 E CA 0.611 57.091 56.400 0.133 0.000 0.943 126 E CB 1.505 31.275 29.700 0.117 0.000 0.961 126 E HN 1.014 nan 8.360 nan 0.000 0.443 127 A N 1.637 124.535 122.820 0.130 0.000 2.274 127 A HA 0.244 4.564 4.320 -0.000 0.000 0.297 127 A C -0.194 177.439 177.584 0.082 0.000 1.191 127 A CA -0.289 51.825 52.037 0.127 0.000 0.889 127 A CB 0.310 19.359 19.000 0.081 0.000 1.294 127 A HN 0.724 nan 8.150 nan 0.000 0.506 128 Q N -1.214 118.624 119.800 0.064 0.000 2.453 128 Q HA -0.123 4.216 4.340 -0.000 0.000 0.330 128 Q C -2.296 173.749 176.000 0.076 0.000 1.417 128 Q CA 0.443 56.281 55.803 0.059 0.000 0.902 128 Q CB -1.644 27.128 28.738 0.058 0.000 1.154 128 Q HN 0.631 nan 8.270 nan 0.000 0.395 129 P HA 0.201 nan 4.420 nan 0.000 0.279 129 P C -0.541 176.620 177.300 -0.232 0.000 1.252 129 P CA -0.268 62.661 63.100 -0.285 0.000 0.811 129 P CB 0.972 32.015 31.700 -1.096 0.000 1.035 130 K N 2.284 122.493 120.400 -0.317 0.000 2.316 130 K HA 0.468 4.788 4.320 -0.000 0.000 0.267 130 K C -0.210 176.193 176.600 -0.329 0.000 1.025 130 K CA -0.516 55.529 56.287 -0.404 0.000 0.896 130 K CB 0.763 32.865 32.500 -0.664 0.000 1.124 130 K HN 0.494 nan 8.250 nan 0.000 0.451 131 I N 3.321 123.720 120.570 -0.285 0.000 2.339 131 I HA 0.255 4.425 4.170 -0.000 0.000 0.290 131 I C -0.041 175.929 176.117 -0.246 0.000 0.994 131 I CA -1.122 59.988 61.300 -0.316 0.000 1.191 131 I CB 1.759 39.582 38.000 -0.295 0.000 1.343 131 I HN 0.168 nan 8.210 nan 0.000 0.458 132 V N 7.224 126.972 119.914 -0.276 0.000 2.735 132 V HA 0.596 4.716 4.120 -0.000 0.000 0.310 132 V C -1.395 174.535 176.094 -0.273 0.000 1.061 132 V CA -0.604 61.582 62.300 -0.191 0.000 0.913 132 V CB 2.111 33.877 31.823 -0.094 0.000 1.005 132 V HN 0.479 nan 8.190 nan 0.000 0.428 133 L N 5.437 126.540 121.223 -0.200 0.000 2.322 133 L HA 0.971 5.311 4.340 -0.000 0.000 0.279 133 L C 1.205 177.845 176.870 -0.383 0.000 1.036 133 L CA 1.253 55.931 54.840 -0.269 0.000 0.807 133 L CB 1.097 43.101 42.059 -0.092 0.000 1.226 133 L HN 1.219 nan 8.230 nan 0.000 0.433 134 G N 1.317 109.726 108.800 -0.652 0.000 2.308 134 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.221 134 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.221 134 G C 0.256 174.940 174.900 -0.360 0.000 1.032 134 G CA -0.333 44.313 45.100 -0.756 0.000 0.623 134 G HN 0.468 nan 8.290 nan 0.000 0.506 135 Q N 0.025 119.592 119.800 -0.387 0.000 2.451 135 Q HA 0.579 4.918 4.340 -0.000 0.000 0.281 135 Q C -1.195 174.665 176.000 -0.232 0.000 1.099 135 Q CA -0.770 54.782 55.803 -0.418 0.000 0.806 135 Q CB 1.994 30.066 28.738 -1.109 0.000 1.419 135 Q HN 0.310 nan 8.270 nan 0.000 0.427 136 E N 1.698 121.868 120.200 -0.050 0.000 2.174 136 E HA 0.185 4.535 4.350 -0.000 0.000 0.282 136 E C -0.944 175.749 176.600 0.154 0.000 0.992 136 E CA -0.285 56.145 56.400 0.049 0.000 0.803 136 E CB 1.004 30.761 29.700 0.094 0.000 1.090 136 E HN 0.413 nan 8.360 nan 0.000 0.396 137 Q N 2.557 122.427 119.800 0.117 0.000 2.288 137 Q HA 0.140 4.480 4.340 -0.000 0.000 0.254 137 Q C -0.229 175.792 176.000 0.035 0.000 0.932 137 Q CA -0.166 55.714 55.803 0.130 0.000 0.902 137 Q CB 1.034 29.812 28.738 0.067 0.000 1.203 137 Q HN 0.385 nan 8.270 nan 0.000 0.415 138 D N -0.162 120.238 120.400 -0.000 0.000 2.479 138 D HA 0.050 4.689 4.640 -0.000 0.000 0.216 138 D C 0.226 176.510 176.300 -0.026 0.000 1.110 138 D CA 0.435 54.421 54.000 -0.024 0.000 0.841 138 D CB 0.745 41.527 40.800 -0.030 0.000 1.040 138 D HN 0.485 nan 8.370 nan 0.000 0.505 139 S N -0.954 114.720 115.700 -0.044 0.000 2.841 139 S HA 0.320 4.790 4.470 -0.000 0.000 0.318 139 S C -0.551 174.071 174.600 0.037 0.000 1.127 139 S CA -0.741 57.450 58.200 -0.016 0.000 0.883 139 S CB 1.131 64.293 63.200 -0.063 0.000 1.271 139 S HN -0.012 nan 8.310 nan 0.000 0.567 140 Y N 1.363 121.618 120.300 -0.075 0.000 2.570 140 Y HA 0.474 5.024 4.550 -0.000 0.000 0.336 140 Y C 1.245 177.096 175.900 -0.081 0.000 1.284 140 Y CA 0.226 58.286 58.100 -0.067 0.000 1.761 140 Y CB -0.700 37.728 38.460 -0.053 0.000 1.724 140 Y HN 1.200 nan 8.280 nan 0.000 0.455 141 G N 1.602 110.245 108.800 -0.261 0.000 2.184 141 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.206 141 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.206 141 G C 0.326 175.061 174.900 -0.275 0.000 0.995 141 G CA -0.192 44.743 45.100 -0.275 0.000 0.651 141 G HN 1.176 nan 8.290 nan 0.000 0.511 142 G N -1.158 107.406 108.800 -0.392 0.000 2.896 142 G HA2 0.604 4.564 3.960 -0.000 0.000 0.247 142 G HA3 0.604 4.564 3.960 -0.000 0.000 0.247 142 G C -0.153 174.284 174.900 -0.772 0.000 1.187 142 G CA 0.322 44.889 45.100 -0.889 0.000 0.837 142 G HN 0.891 nan 8.290 nan 0.000 0.559 143 K N 0.142 120.144 120.400 -0.664 0.000 3.974 143 K HA -0.149 4.171 4.320 -0.000 0.000 0.280 143 K C -0.767 175.714 176.600 -0.199 0.000 0.949 143 K CA 0.314 56.397 56.287 -0.340 0.000 0.817 143 K CB -1.161 31.236 32.500 -0.172 0.000 1.535 143 K HN 0.196 nan 8.250 nan 0.000 0.444 144 F N 0.566 120.473 119.950 -0.072 0.000 2.378 144 F HA 0.310 4.837 4.527 -0.000 0.000 0.319 144 F C 1.093 176.875 175.800 -0.029 0.000 1.155 144 F CA -0.956 57.005 58.000 -0.065 0.000 1.157 144 F CB 0.523 39.473 39.000 -0.083 0.000 1.252 144 F HN 0.092 nan 8.300 nan 0.000 0.550 145 D N 0.511 121.035 120.400 0.207 0.000 2.542 145 D HA 0.199 4.839 4.640 -0.000 0.000 0.252 145 D C 0.910 177.268 176.300 0.097 0.000 1.222 145 D CA -0.442 53.629 54.000 0.118 0.000 0.895 145 D CB 1.206 42.061 40.800 0.092 0.000 1.207 145 D HN 0.522 nan 8.370 nan 0.000 0.558 146 R N 1.838 122.388 120.500 0.082 0.000 2.117 146 R HA -0.148 4.192 4.340 -0.000 0.000 0.243 146 R C 1.499 177.830 176.300 0.052 0.000 1.143 146 R CA 1.915 58.051 56.100 0.060 0.000 0.968 146 R CB 0.057 30.390 30.300 0.053 0.000 0.863 146 R HN 0.432 nan 8.270 nan 0.000 0.444 147 S N -0.717 115.019 115.700 0.060 0.000 2.603 147 S HA -0.056 4.413 4.470 -0.000 0.000 0.229 147 S C 1.194 175.848 174.600 0.090 0.000 0.972 147 S CA 0.519 58.756 58.200 0.062 0.000 0.935 147 S CB 0.271 63.505 63.200 0.058 0.000 0.769 147 S HN 0.459 nan 8.310 nan 0.000 0.536 148 Q N 1.353 121.217 119.800 0.107 0.000 2.164 148 Q HA 0.217 4.557 4.340 -0.000 0.000 0.226 148 Q C -0.075 176.003 176.000 0.131 0.000 0.813 148 Q CA -0.131 55.768 55.803 0.160 0.000 0.978 148 Q CB 1.067 29.936 28.738 0.218 0.000 1.149 148 Q HN 0.676 nan 8.270 nan 0.000 0.489 149 S N 0.136 115.872 115.700 0.061 0.000 2.562 149 S HA 0.188 4.658 4.470 -0.000 0.000 0.281 149 S C -0.311 174.278 174.600 -0.018 0.000 1.333 149 S CA -0.640 57.559 58.200 -0.002 0.000 1.052 149 S CB 0.492 63.676 63.200 -0.026 0.000 0.884 149 S HN 0.229 nan 8.310 nan 0.000 0.506 150 F N 3.447 123.250 119.950 -0.244 0.000 2.438 150 F HA 0.541 5.068 4.527 -0.000 0.000 0.356 150 F C -0.612 174.984 175.800 -0.339 0.000 1.099 150 F CA -0.660 57.110 58.000 -0.383 0.000 1.185 150 F CB 0.663 39.377 39.000 -0.478 0.000 1.115 150 F HN 0.453 nan 8.300 nan 0.000 0.526 151 V N 6.736 126.005 119.914 -1.076 0.000 2.409 151 V HA 0.873 4.993 4.120 -0.000 0.000 0.291 151 V C 0.236 175.688 176.094 -1.070 0.000 1.020 151 V CA 0.191 62.050 62.300 -0.736 0.000 0.848 151 V CB 0.486 32.054 31.823 -0.425 0.000 0.990 151 V HN 1.223 nan 8.190 nan 0.000 0.430 152 G N 5.041 113.498 108.800 -0.573 0.000 2.225 152 G HA2 0.050 4.010 3.960 -0.000 0.000 0.203 152 G HA3 0.050 4.010 3.960 -0.000 0.000 0.203 152 G C -1.103 173.945 174.900 0.246 0.000 1.335 152 G CA -0.627 44.267 45.100 -0.344 0.000 1.183 152 G HN 0.588 nan 8.290 nan 0.000 0.488 153 E N -0.447 120.014 120.200 0.435 0.000 2.248 153 E HA 0.687 5.037 4.350 -0.000 0.000 0.267 153 E C -1.043 175.990 176.600 0.722 0.000 0.877 153 E CA -0.605 56.167 56.400 0.620 0.000 0.759 153 E CB 2.670 32.715 29.700 0.576 0.000 1.182 153 E HN 0.462 nan 8.360 nan 0.000 0.418 154 I N 1.576 122.530 120.570 0.639 0.000 2.533 154 I HA 0.581 4.751 4.170 -0.000 0.000 0.290 154 I C 0.063 176.303 176.117 0.206 0.000 1.056 154 I CA -0.521 61.022 61.300 0.404 0.000 1.057 154 I CB 2.181 40.304 38.000 0.205 0.000 1.240 154 I HN 0.607 nan 8.210 nan 0.000 0.423 155 G N 2.050 110.828 108.800 -0.037 0.000 2.766 155 G HA2 0.457 4.417 3.960 -0.000 0.000 0.288 155 G HA3 0.457 4.417 3.960 -0.000 0.000 0.288 155 G C -1.049 173.248 174.900 -1.004 0.000 1.408 155 G CA -0.475 44.221 45.100 -0.674 0.000 0.852 155 G HN 0.551 nan 8.290 nan 0.000 0.487 156 D N -0.851 118.540 120.400 -1.681 0.000 2.686 156 D HA -0.141 4.499 4.640 -0.000 0.000 0.235 156 D C 0.203 176.187 176.300 -0.527 0.000 1.160 156 D CA 0.481 53.968 54.000 -0.855 0.000 0.645 156 D CB -0.539 40.217 40.800 -0.075 0.000 1.039 156 D HN 0.246 nan 8.370 nan 0.000 0.423 157 L N 1.025 121.718 121.223 -0.884 0.000 2.315 157 L HA 0.334 4.673 4.340 -0.000 0.000 0.283 157 L C -0.682 175.983 176.870 -0.343 0.000 1.089 157 L CA -0.105 54.589 54.840 -0.244 0.000 0.833 157 L CB -0.277 41.755 42.059 -0.045 0.000 1.170 157 L HN 0.022 nan 8.230 nan 0.000 0.442 158 Y N 5.200 125.524 120.300 0.040 0.000 2.477 158 Y HA 0.595 5.145 4.550 -0.000 0.000 0.347 158 Y C 0.058 175.745 175.900 -0.354 0.000 0.981 158 Y CA -0.672 57.278 58.100 -0.250 0.000 1.033 158 Y CB 2.169 40.332 38.460 -0.496 0.000 1.245 158 Y HN 0.535 nan 8.280 nan 0.000 0.455 159 M N 3.466 122.870 119.600 -0.327 0.000 2.267 159 M HA 0.404 4.884 4.480 -0.000 0.000 0.289 159 M C -1.995 174.200 176.300 -0.175 0.000 1.043 159 M CA -0.360 54.878 55.300 -0.103 0.000 0.928 159 M CB 1.899 34.535 32.600 0.061 0.000 1.613 159 M HN 0.708 nan 8.290 nan 0.000 0.450 160 W N 2.342 123.769 121.300 0.213 0.000 2.647 160 W HA 0.292 4.952 4.660 -0.000 0.000 0.353 160 W C 0.323 176.966 176.519 0.207 0.000 1.080 160 W CA -0.398 57.054 57.345 0.178 0.000 1.208 160 W CB 1.243 30.775 29.460 0.120 0.000 1.396 160 W HN 0.648 nan 8.180 nan 0.000 0.573 161 D N -0.278 120.361 120.400 0.398 0.000 2.370 161 D HA 0.017 4.657 4.640 -0.000 0.000 0.230 161 D C 0.171 176.627 176.300 0.260 0.000 1.143 161 D CA 0.098 54.285 54.000 0.313 0.000 0.834 161 D CB -0.076 40.865 40.800 0.236 0.000 0.944 161 D HN 0.166 nan 8.370 nan 0.000 0.504 162 S N -1.663 114.190 115.700 0.255 0.000 2.651 162 S HA 0.559 5.028 4.470 -0.000 0.000 0.279 162 S C -0.657 173.968 174.600 0.042 0.000 1.148 162 S CA -0.937 57.334 58.200 0.118 0.000 0.837 162 S CB 1.713 64.955 63.200 0.069 0.000 1.138 162 S HN -0.089 nan 8.310 nan 0.000 0.478 163 V N 2.215 122.099 119.914 -0.051 0.000 2.408 163 V HA 0.318 4.438 4.120 -0.000 0.000 0.267 163 V C -0.372 175.617 176.094 -0.175 0.000 1.047 163 V CA -0.535 61.692 62.300 -0.122 0.000 0.937 163 V CB 0.296 32.038 31.823 -0.136 0.000 0.999 163 V HN 0.715 nan 8.190 nan 0.000 0.472 164 L N 9.755 130.820 121.223 -0.263 0.000 2.410 164 L HA 0.362 4.702 4.340 -0.000 0.000 0.273 164 L C -1.574 175.103 176.870 -0.322 0.000 1.152 164 L CA -1.060 53.550 54.840 -0.384 0.000 0.855 164 L CB 0.460 42.160 42.059 -0.599 0.000 1.129 164 L HN 0.464 nan 8.230 nan 0.000 0.463 165 P HA 0.184 nan 4.420 nan 0.000 0.272 165 P C -2.310 174.782 177.300 -0.346 0.000 1.240 165 P CA -1.464 61.496 63.100 -0.234 0.000 0.791 165 P CB 0.134 31.728 31.700 -0.178 0.000 0.978 166 P HA -0.198 nan 4.420 nan 0.000 0.216 166 P C 1.244 178.310 177.300 -0.391 0.000 1.150 166 P CA 1.687 64.507 63.100 -0.467 0.000 0.843 166 P CB -0.030 31.608 31.700 -0.102 0.000 0.787 167 E N -0.814 119.240 120.200 -0.243 0.000 2.077 167 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 167 E C 1.785 178.246 176.600 -0.231 0.000 0.989 167 E CA 1.192 57.479 56.400 -0.189 0.000 0.800 167 E CB -0.771 28.848 29.700 -0.135 0.000 0.746 167 E HN 0.257 nan 8.360 nan 0.000 0.452 168 N N 0.193 118.716 118.700 -0.295 0.000 2.331 168 N HA -0.060 4.680 4.740 -0.000 0.000 0.180 168 N C 1.548 176.825 175.510 -0.389 0.000 1.019 168 N CA 0.679 53.525 53.050 -0.340 0.000 0.881 168 N CB -0.007 38.226 38.487 -0.422 0.000 0.972 168 N HN 0.156 nan 8.380 nan 0.000 0.435 169 I N 0.497 120.776 120.570 -0.484 0.000 2.202 169 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 169 I C 2.089 178.050 176.117 -0.260 0.000 1.091 169 I CA 0.800 61.801 61.300 -0.498 0.000 1.368 169 I CB -0.871 36.514 38.000 -1.025 0.000 1.058 169 I HN 0.092 nan 8.210 nan 0.000 0.410 170 L N 0.452 121.528 121.223 -0.245 0.000 2.083 170 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 170 L C 2.739 179.586 176.870 -0.038 0.000 1.083 170 L CA 1.315 56.121 54.840 -0.058 0.000 0.752 170 L CB -0.339 41.688 42.059 -0.054 0.000 0.899 170 L HN 0.146 nan 8.230 nan 0.000 0.433 171 S N -0.765 114.871 115.700 -0.106 0.000 2.368 171 S HA -0.191 4.279 4.470 -0.000 0.000 0.225 171 S C 2.139 176.677 174.600 -0.103 0.000 1.030 171 S CA 1.139 59.277 58.200 -0.104 0.000 0.999 171 S CB -0.336 62.794 63.200 -0.117 0.000 0.844 171 S HN 0.548 nan 8.310 nan 0.000 0.459 172 A N 0.451 123.221 122.820 -0.083 0.000 1.902 172 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 172 A C 1.985 179.470 177.584 -0.164 0.000 1.181 172 A CA 1.727 53.752 52.037 -0.020 0.000 0.623 172 A CB -0.935 18.159 19.000 0.156 0.000 0.818 172 A HN 0.619 nan 8.150 nan 0.000 0.443 173 Y N 0.423 120.473 120.300 -0.417 0.000 2.242 173 Y HA -0.147 4.403 4.550 -0.000 0.000 0.291 173 Y C 2.278 177.961 175.900 -0.362 0.000 1.137 173 Y CA 2.065 59.737 58.100 -0.714 0.000 1.181 173 Y CB -0.478 37.766 38.460 -0.360 0.000 0.989 173 Y HN 0.430 nan 8.280 nan 0.000 0.527 174 Q N -0.561 119.015 119.800 -0.374 0.000 2.369 174 Q HA 0.077 4.416 4.340 -0.000 0.000 0.206 174 Q C 1.334 177.173 176.000 -0.268 0.000 0.963 174 Q CA 0.941 56.524 55.803 -0.367 0.000 0.894 174 Q CB -0.041 28.578 28.738 -0.197 0.000 0.965 174 Q HN 0.758 nan 8.270 nan 0.000 0.475 175 G N 0.752 109.424 108.800 -0.213 0.000 2.168 175 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.197 175 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.197 175 G C 0.318 175.170 174.900 -0.079 0.000 0.997 175 G CA 0.267 45.289 45.100 -0.130 0.000 0.658 175 G HN 0.332 nan 8.290 nan 0.000 0.513 176 T N 0.029 114.529 114.554 -0.091 0.000 3.427 176 T HA 0.640 4.990 4.350 -0.000 0.000 0.306 176 T C -2.168 172.482 174.700 -0.083 0.000 1.733 176 T CA -1.319 60.739 62.100 -0.070 0.000 1.599 176 T CB 2.367 71.198 68.868 -0.062 0.000 0.964 176 T HN 0.266 nan 8.240 nan 0.000 0.701 177 P HA 0.400 nan 4.420 nan 0.000 0.277 177 P C -0.177 177.094 177.300 -0.049 0.000 1.240 177 P CA -0.718 62.307 63.100 -0.126 0.000 0.798 177 P CB 1.068 32.528 31.700 -0.401 0.000 0.979 178 L N 3.683 124.946 121.223 0.067 0.000 2.439 178 L HA 0.273 4.613 4.340 -0.000 0.000 0.269 178 L C -1.849 175.208 176.870 0.310 0.000 1.179 178 L CA -1.332 53.596 54.840 0.146 0.000 0.828 178 L CB -0.841 41.270 42.059 0.087 0.000 1.106 178 L HN 0.308 nan 8.230 nan 0.000 0.467 179 P HA 0.113 nan 4.420 nan 0.000 0.264 179 P C -1.205 176.240 177.300 0.241 0.000 1.193 179 P CA -0.020 63.193 63.100 0.189 0.000 0.763 179 P CB 0.597 32.380 31.700 0.137 0.000 0.810 180 A N 3.128 125.943 122.820 -0.008 0.000 2.317 180 A HA 0.402 4.721 4.320 -0.000 0.000 0.327 180 A C 0.818 178.336 177.584 -0.110 0.000 1.178 180 A CA -0.545 51.248 52.037 -0.407 0.000 0.817 180 A CB 0.520 18.949 19.000 -0.953 0.000 1.189 180 A HN 0.581 nan 8.150 nan 0.000 0.489 181 N N 1.905 120.585 118.700 -0.033 0.000 2.325 181 N HA 0.049 4.789 4.740 -0.000 0.000 0.182 181 N C 0.753 176.302 175.510 0.066 0.000 1.088 181 N CA 0.726 53.810 53.050 0.057 0.000 0.879 181 N CB -0.181 38.374 38.487 0.114 0.000 0.983 181 N HN 0.590 nan 8.380 nan 0.000 0.471 182 I N -0.900 119.699 120.570 0.050 0.000 2.681 182 I HA 0.135 4.305 4.170 -0.000 0.000 0.247 182 I C -0.337 175.836 176.117 0.093 0.000 1.091 182 I CA 0.370 61.729 61.300 0.099 0.000 1.442 182 I CB 0.205 38.294 38.000 0.148 0.000 1.219 182 I HN -0.012 nan 8.210 nan 0.000 0.451 183 L N 0.943 122.194 121.223 0.048 0.000 2.410 183 L HA 0.476 4.816 4.340 -0.000 0.000 0.270 183 L C -1.130 175.743 176.870 0.005 0.000 0.983 183 L CA -0.252 54.633 54.840 0.075 0.000 0.822 183 L CB 1.510 43.657 42.059 0.148 0.000 1.285 183 L HN 0.002 nan 8.230 nan 0.000 0.409 184 D N 1.949 122.376 120.400 0.046 0.000 2.696 184 D HA 0.075 4.715 4.640 -0.000 0.000 0.251 184 D C 0.256 176.552 176.300 -0.007 0.000 1.188 184 D CA -0.386 53.645 54.000 0.052 0.000 0.876 184 D CB 1.575 42.454 40.800 0.131 0.000 1.334 184 D HN 0.615 nan 8.370 nan 0.000 0.540 185 W N 3.217 124.173 121.300 -0.573 0.000 2.392 185 W HA -0.122 4.537 4.660 -0.000 0.000 0.279 185 W C 1.078 177.508 176.519 -0.148 0.000 1.225 185 W CA 0.728 57.803 57.345 -0.451 0.000 1.233 185 W CB 0.525 29.532 29.460 -0.754 0.000 1.122 185 W HN 0.576 nan 8.180 nan 0.000 0.561 186 Q N -0.536 119.323 119.800 0.098 0.000 2.451 186 Q HA 0.084 4.424 4.340 -0.000 0.000 0.206 186 Q C 0.441 176.454 176.000 0.022 0.000 0.947 186 Q CA 0.605 56.450 55.803 0.071 0.000 0.937 186 Q CB 0.335 29.184 28.738 0.185 0.000 1.025 186 Q HN 0.077 nan 8.270 nan 0.000 0.511 187 A N 0.853 123.691 122.820 0.030 0.000 3.422 187 A HA 0.356 4.675 4.320 -0.000 0.000 0.271 187 A C -1.303 176.347 177.584 0.111 0.000 1.104 187 A CA -0.512 51.560 52.037 0.059 0.000 0.899 187 A CB 0.201 19.232 19.000 0.051 0.000 1.309 187 A HN 0.183 nan 8.150 nan 0.000 0.580 188 L N 1.209 122.469 121.223 0.063 0.000 2.275 188 L HA 0.400 4.740 4.340 -0.000 0.000 0.288 188 L C 0.204 177.182 176.870 0.180 0.000 1.046 188 L CA -0.088 54.822 54.840 0.116 0.000 0.805 188 L CB 1.061 43.107 42.059 -0.022 0.000 1.193 188 L HN 0.616 nan 8.230 nan 0.000 0.426 189 N N 4.102 122.870 118.700 0.115 0.000 2.439 189 N HA 0.356 5.096 4.740 -0.000 0.000 0.249 189 N C -1.681 173.856 175.510 0.045 0.000 1.003 189 N CA -0.430 52.551 53.050 -0.115 0.000 0.942 189 N CB 0.538 38.876 38.487 -0.248 0.000 1.115 189 N HN 0.552 nan 8.380 nan 0.000 0.505 190 Y N 0.394 120.642 120.300 -0.087 0.000 2.597 190 Y HA 0.514 5.063 4.550 -0.000 0.000 0.340 190 Y C -1.552 174.298 175.900 -0.083 0.000 1.097 190 Y CA -1.152 56.918 58.100 -0.050 0.000 1.037 190 Y CB 1.115 39.600 38.460 0.042 0.000 1.305 190 Y HN 0.242 nan 8.280 nan 0.000 0.463 191 E N 2.960 123.181 120.200 0.035 0.000 2.216 191 E HA 0.436 4.785 4.350 -0.000 0.000 0.260 191 E C -1.302 175.281 176.600 -0.027 0.000 0.880 191 E CA -0.655 55.713 56.400 -0.053 0.000 0.765 191 E CB 2.453 32.106 29.700 -0.078 0.000 1.174 191 E HN 0.613 nan 8.360 nan 0.000 0.417 192 I N 3.609 124.175 120.570 -0.007 0.000 2.416 192 I HA 0.140 4.310 4.170 -0.000 0.000 0.288 192 I C 0.074 176.090 176.117 -0.169 0.000 1.051 192 I CA -0.123 61.113 61.300 -0.107 0.000 1.375 192 I CB 0.263 38.247 38.000 -0.027 0.000 1.407 192 I HN 0.217 nan 8.210 nan 0.000 0.516 193 R N 5.191 125.500 120.500 -0.318 0.000 2.439 193 R HA 0.600 4.940 4.340 -0.000 0.000 0.310 193 R C 0.273 176.460 176.300 -0.189 0.000 0.955 193 R CA -0.236 55.673 56.100 -0.318 0.000 0.853 193 R CB 1.314 31.235 30.300 -0.632 0.000 1.171 193 R HN 0.911 nan 8.270 nan 0.000 0.449 194 G N 2.323 111.096 108.800 -0.045 0.000 2.525 194 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.248 194 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.248 194 G C -1.020 173.944 174.900 0.106 0.000 1.238 194 G CA -0.191 44.938 45.100 0.048 0.000 0.926 194 G HN 0.527 nan 8.290 nan 0.000 0.574 195 Y N 1.661 121.951 120.300 -0.018 0.000 2.636 195 Y HA 0.540 5.089 4.550 -0.000 0.000 0.341 195 Y C 0.343 176.208 175.900 -0.058 0.000 1.169 195 Y CA -0.899 57.187 58.100 -0.024 0.000 1.498 195 Y CB -0.192 38.269 38.460 0.002 0.000 1.362 195 Y HN 0.575 nan 8.280 nan 0.000 0.494 196 V N 6.949 126.789 119.914 -0.122 0.000 2.577 196 V HA 0.420 4.539 4.120 -0.000 0.000 0.303 196 V C -0.460 175.499 176.094 -0.225 0.000 1.042 196 V CA -0.981 61.100 62.300 -0.365 0.000 0.872 196 V CB 2.013 33.529 31.823 -0.512 0.000 0.998 196 V HN 0.285 nan 8.190 nan 0.000 0.423 197 I N 5.043 125.465 120.570 -0.247 0.000 2.433 197 I HA 0.506 4.676 4.170 -0.000 0.000 0.292 197 I C -0.130 175.978 176.117 -0.015 0.000 1.001 197 I CA -0.625 60.623 61.300 -0.086 0.000 1.119 197 I CB 2.078 40.027 38.000 -0.084 0.000 1.289 197 I HN 0.489 nan 8.210 nan 0.000 0.438 198 I N 6.379 126.969 120.570 0.034 0.000 2.371 198 I HA 0.237 4.407 4.170 -0.000 0.000 0.290 198 I C 0.392 176.514 176.117 0.009 0.000 1.028 198 I CA -0.105 61.204 61.300 0.015 0.000 1.345 198 I CB 0.406 38.396 38.000 -0.018 0.000 1.407 198 I HN 0.347 nan 8.210 nan 0.000 0.501 199 K N 6.627 127.037 120.400 0.018 0.000 2.482 199 K HA 0.554 4.874 4.320 -0.000 0.000 0.257 199 K C -2.659 173.956 176.600 0.025 0.000 0.969 199 K CA -2.028 54.279 56.287 0.032 0.000 0.842 199 K CB 2.017 34.553 32.500 0.061 0.000 1.359 199 K HN 0.070 nan 8.250 nan 0.000 0.441 200 P HA 0.042 nan 4.420 nan 0.000 0.269 200 P C -0.496 176.790 177.300 -0.023 0.000 1.209 200 P CA -0.488 62.609 63.100 -0.006 0.000 0.776 200 P CB 0.368 32.065 31.700 -0.004 0.000 0.876 201 L N 4.512 125.674 121.223 -0.102 0.000 2.313 201 L HA 0.177 4.517 4.340 -0.000 0.000 0.282 201 L C 0.673 177.377 176.870 -0.278 0.000 1.092 201 L CA 0.309 54.973 54.840 -0.293 0.000 0.831 201 L CB 0.433 42.246 42.059 -0.411 0.000 1.159 201 L HN 0.273 nan 8.230 nan 0.000 0.442 202 V N 2.719 122.470 119.914 -0.272 0.000 3.502 202 V HA 0.149 4.269 4.120 -0.000 0.000 0.288 202 V C 0.836 176.927 176.094 -0.004 0.000 1.461 202 V CA 0.162 62.420 62.300 -0.070 0.000 1.029 202 V CB -0.218 31.655 31.823 0.083 0.000 0.843 202 V HN 0.934 nan 8.190 nan 0.000 0.438 203 W N -0.505 120.804 121.300 0.016 0.000 3.220 203 W HA 0.646 5.306 4.660 -0.000 0.000 0.328 203 W C 0.087 176.552 176.519 -0.090 0.000 1.205 203 W CA -0.330 56.976 57.345 -0.065 0.000 1.773 203 W CB -0.327 29.015 29.460 -0.197 0.000 1.086 203 W HN 0.092 nan 8.180 nan 0.000 0.622 204 V N 0.000 119.821 119.914 -0.155 0.000 2.409 204 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 204 V CA 0.000 62.231 62.300 -0.116 0.000 1.235 204 V CB 0.000 31.695 31.823 -0.213 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556