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_N 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 0.000 175.275 175.328 -0.088 0.000 0.993 1 H CA 0.000 55.989 56.048 -0.099 0.000 1.023 1 H CB 0.000 29.731 29.762 -0.052 0.000 1.292 2 T N 1.875 116.433 114.554 0.007 0.000 2.841 2 T HA 0.194 4.544 4.350 -0.000 0.000 0.283 2 T C -0.568 174.105 174.700 -0.046 0.000 1.000 2 T CA -0.805 61.294 62.100 -0.001 0.000 0.977 2 T CB 1.737 70.639 68.868 0.057 0.000 0.979 2 T HN 0.505 nan 8.240 nan 0.000 0.446 3 D N 2.383 122.745 120.400 -0.063 0.000 2.325 3 D HA 0.171 4.811 4.640 -0.000 0.000 0.251 3 D C -0.138 176.038 176.300 -0.206 0.000 1.196 3 D CA -0.511 53.426 54.000 -0.105 0.000 0.866 3 D CB 0.864 41.640 40.800 -0.040 0.000 1.101 3 D HN 0.159 nan 8.370 nan 0.000 0.476 4 L N 2.946 123.917 121.223 -0.419 0.000 2.872 4 L HA 0.183 4.523 4.340 -0.000 0.000 0.245 4 L C 0.324 177.037 176.870 -0.262 0.000 1.211 4 L CA -0.075 54.392 54.840 -0.621 0.000 1.013 4 L CB -0.540 40.590 42.059 -1.547 0.000 1.326 4 L HN 0.219 nan 8.230 nan 0.000 0.525 5 S N 0.603 116.274 115.700 -0.048 0.000 2.546 5 S HA 0.331 4.801 4.470 -0.000 0.000 0.290 5 S C 1.335 175.986 174.600 0.085 0.000 1.262 5 S CA 0.678 58.951 58.200 0.121 0.000 1.083 5 S CB -0.038 63.215 63.200 0.088 0.000 0.859 5 S HN 0.696 nan 8.310 nan 0.000 0.495 6 G N 2.862 111.735 108.800 0.122 0.000 2.160 6 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.251 6 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.251 6 G C -0.203 174.708 174.900 0.018 0.000 1.008 6 G CA 0.319 45.439 45.100 0.033 0.000 0.724 6 G HN 0.602 nan 8.290 nan 0.000 0.514 7 K N -1.150 119.310 120.400 0.098 0.000 2.482 7 K HA 0.780 5.100 4.320 -0.000 0.000 0.257 7 K C 0.011 176.723 176.600 0.186 0.000 0.969 7 K CA -0.495 55.826 56.287 0.058 0.000 0.842 7 K CB 3.113 35.584 32.500 -0.048 0.000 1.359 7 K HN 0.633 nan 8.250 nan 0.000 0.441 8 V N -1.848 118.134 119.914 0.113 0.000 3.074 8 V HA 0.625 4.745 4.120 -0.000 0.000 0.314 8 V C -1.012 175.128 176.094 0.076 0.000 1.117 8 V CA -1.046 61.377 62.300 0.205 0.000 1.014 8 V CB 1.195 33.191 31.823 0.288 0.000 1.057 8 V HN 0.479 nan 8.190 nan 0.000 0.438 9 F N 1.241 121.334 119.950 0.237 0.000 2.420 9 F HA 0.648 5.175 4.527 -0.000 0.000 0.352 9 F C 0.334 176.081 175.800 -0.088 0.000 1.108 9 F CA -0.774 57.187 58.000 -0.066 0.000 1.162 9 F CB 1.542 40.460 39.000 -0.137 0.000 1.118 9 F HN 0.312 nan 8.300 nan 0.000 0.510 10 V N 5.275 125.160 119.914 -0.047 0.000 2.370 10 V HA 0.268 4.388 4.120 -0.000 0.000 0.283 10 V C -0.531 175.340 176.094 -0.372 0.000 1.023 10 V CA -0.778 61.478 62.300 -0.074 0.000 0.857 10 V CB 0.692 32.488 31.823 -0.045 0.000 0.985 10 V HN 0.411 nan 8.190 nan 0.000 0.443 11 F N 6.409 126.346 119.950 -0.023 0.000 2.329 11 F HA 0.409 4.935 4.527 -0.000 0.000 0.362 11 F C -1.696 173.972 175.800 -0.220 0.000 1.113 11 F CA -2.393 55.531 58.000 -0.127 0.000 1.212 11 F CB 0.966 39.953 39.000 -0.023 0.000 1.509 11 F HN 0.388 nan 8.300 nan 0.000 0.546 12 P HA 0.006 nan 4.420 nan 0.000 0.245 12 P C -0.430 176.835 177.300 -0.059 0.000 1.212 12 P CA 0.475 63.464 63.100 -0.185 0.000 0.774 12 P CB 0.283 31.776 31.700 -0.345 0.000 0.999 13 R N -1.567 118.928 120.500 -0.007 0.000 2.739 13 R HA 0.471 4.811 4.340 -0.000 0.000 0.271 13 R C -0.957 175.355 176.300 0.020 0.000 1.010 13 R CA -0.973 55.155 56.100 0.046 0.000 0.897 13 R CB 1.027 31.426 30.300 0.166 0.000 1.236 13 R HN -0.245 nan 8.270 nan 0.000 0.466 14 E N 1.632 121.832 120.200 -0.001 0.000 2.344 14 E HA 0.246 4.596 4.350 -0.000 0.000 0.270 14 E C -0.976 175.645 176.600 0.034 0.000 1.021 14 E CA -0.039 56.358 56.400 -0.006 0.000 0.887 14 E CB 0.773 30.463 29.700 -0.017 0.000 0.997 14 E HN 0.682 nan 8.360 nan 0.000 0.429 15 S N 1.973 117.697 115.700 0.040 0.000 2.672 15 S HA 0.224 4.694 4.470 -0.000 0.000 0.271 15 S C -0.457 174.181 174.600 0.064 0.000 1.171 15 S CA -0.769 57.469 58.200 0.064 0.000 0.817 15 S CB 1.511 64.769 63.200 0.096 0.000 1.150 15 S HN 0.339 nan 8.310 nan 0.000 0.478 16 V N 0.603 120.572 119.914 0.091 0.000 3.483 16 V HA 0.342 4.462 4.120 -0.000 0.000 0.301 16 V C 1.247 177.466 176.094 0.209 0.000 1.389 16 V CA 1.371 63.748 62.300 0.129 0.000 1.101 16 V CB 0.087 31.980 31.823 0.117 0.000 0.971 16 V HN 1.115 nan 8.190 nan 0.000 0.434 17 T N -1.629 113.031 114.554 0.176 0.000 3.010 17 T HA 0.170 4.520 4.350 -0.000 0.000 0.252 17 T C 0.243 175.113 174.700 0.282 0.000 0.963 17 T CA -0.038 62.217 62.100 0.258 0.000 0.952 17 T CB 0.016 69.002 68.868 0.198 0.000 1.182 17 T HN 0.392 nan 8.240 nan 0.000 0.495 18 D N 3.840 124.349 120.400 0.181 0.000 2.371 18 D HA 0.277 4.917 4.640 -0.000 0.000 0.256 18 D C 0.052 176.464 176.300 0.186 0.000 1.193 18 D CA 0.460 54.564 54.000 0.175 0.000 0.881 18 D CB 0.332 41.245 40.800 0.189 0.000 1.143 18 D HN 0.707 nan 8.370 nan 0.000 0.473 19 H N -1.530 117.540 119.070 -0.000 0.000 3.003 19 H HA 0.450 5.006 4.556 -0.000 0.000 0.327 19 H C -1.801 173.503 175.328 -0.040 0.000 1.353 19 H CA -0.955 55.061 56.048 -0.053 0.000 1.142 19 H CB 0.313 29.847 29.762 -0.379 0.000 1.864 19 H HN 0.027 nan 8.280 nan 0.000 0.529 20 V N 2.477 122.359 119.914 -0.054 0.000 2.409 20 V HA 0.198 4.318 4.120 -0.000 0.000 0.291 20 V C -0.174 175.871 176.094 -0.081 0.000 1.020 20 V CA -0.939 61.219 62.300 -0.236 0.000 0.848 20 V CB 1.190 32.677 31.823 -0.560 0.000 0.990 20 V HN 0.622 nan 8.190 nan 0.000 0.430 21 N N 3.997 122.667 118.700 -0.049 0.000 2.488 21 N HA 0.432 5.172 4.740 -0.000 0.000 0.274 21 N C -0.796 174.717 175.510 0.005 0.000 1.111 21 N CA -0.368 52.684 53.050 0.002 0.000 0.974 21 N CB 1.489 39.982 38.487 0.010 0.000 1.089 21 N HN 0.372 nan 8.380 nan 0.000 0.465 22 L N 3.222 124.437 121.223 -0.012 0.000 2.296 22 L HA 0.521 4.861 4.340 -0.000 0.000 0.286 22 L C -0.173 176.699 176.870 0.002 0.000 1.023 22 L CA -0.472 54.391 54.840 0.039 0.000 0.812 22 L CB 1.109 43.208 42.059 0.067 0.000 1.223 22 L HN 0.416 nan 8.230 nan 0.000 0.421 23 I N 2.286 122.864 120.570 0.014 0.000 2.378 23 I HA 0.474 4.644 4.170 -0.000 0.000 0.291 23 I C 0.178 176.315 176.117 0.033 0.000 0.992 23 I CA -0.107 61.188 61.300 -0.009 0.000 1.154 23 I CB 1.947 39.918 38.000 -0.048 0.000 1.315 23 I HN 0.524 nan 8.210 nan 0.000 0.448 24 T N 5.750 120.328 114.554 0.041 0.000 2.876 24 T HA 0.540 4.890 4.350 -0.000 0.000 0.289 24 T C -2.198 172.543 174.700 0.068 0.000 1.014 24 T CA -1.639 60.507 62.100 0.076 0.000 0.986 24 T CB 1.622 70.552 68.868 0.103 0.000 1.021 24 T HN 0.342 nan 8.240 nan 0.000 0.458 25 P HA 0.250 nan 4.420 nan 0.000 0.255 25 P C 0.037 177.377 177.300 0.066 0.000 1.301 25 P CA -0.278 62.863 63.100 0.069 0.000 0.817 25 P CB -0.203 31.539 31.700 0.071 0.000 1.259 26 L N 0.580 121.851 121.223 0.080 0.000 2.433 26 L HA 0.120 4.460 4.340 -0.000 0.000 0.275 26 L C 0.868 177.783 176.870 0.076 0.000 1.128 26 L CA 0.659 55.552 54.840 0.089 0.000 0.875 26 L CB 0.162 42.297 42.059 0.126 0.000 1.171 26 L HN -0.102 nan 8.230 nan 0.000 0.463 27 E N 3.432 123.668 120.200 0.059 0.000 2.693 27 E HA 0.104 4.454 4.350 -0.000 0.000 0.214 27 E C -0.689 175.930 176.600 0.032 0.000 0.990 27 E CA -0.169 56.258 56.400 0.045 0.000 1.047 27 E CB 0.475 30.194 29.700 0.032 0.000 1.039 27 E HN 0.680 nan 8.360 nan 0.000 0.475 28 K N 0.249 120.672 120.400 0.037 0.000 2.221 28 K HA 0.544 4.864 4.320 -0.000 0.000 0.258 28 K C -2.867 173.742 176.600 0.015 0.000 0.944 28 K CA -2.228 54.061 56.287 0.003 0.000 0.823 28 K CB 1.474 33.967 32.500 -0.011 0.000 1.113 28 K HN -0.288 nan 8.250 nan 0.000 0.431 29 P HA -0.029 nan 4.420 nan 0.000 0.265 29 P C -0.870 176.441 177.300 0.018 0.000 1.193 29 P CA -0.038 63.046 63.100 -0.028 0.000 0.765 29 P CB 0.412 32.007 31.700 -0.174 0.000 0.823 30 L N 3.171 124.497 121.223 0.173 0.000 2.281 30 L HA 0.163 4.503 4.340 -0.000 0.000 0.285 30 L C 1.761 178.915 176.870 0.475 0.000 1.074 30 L CA 0.192 55.205 54.840 0.288 0.000 0.817 30 L CB 0.690 42.940 42.059 0.317 0.000 1.168 30 L HN 0.517 nan 8.230 nan 0.000 0.434 31 Q N 2.528 122.566 119.800 0.395 0.000 2.134 31 Q HA 0.078 4.418 4.340 -0.000 0.000 0.195 31 Q C -0.103 176.019 176.000 0.204 0.000 0.958 31 Q CA 0.698 56.745 55.803 0.408 0.000 0.840 31 Q CB 0.637 29.572 28.738 0.327 0.000 0.918 31 Q HN 0.641 nan 8.270 nan 0.000 0.467 32 N N -0.248 118.583 118.700 0.218 0.000 2.240 32 N HA 0.398 5.138 4.740 -0.000 0.000 0.302 32 N C -1.247 174.472 175.510 0.348 0.000 1.106 32 N CA -0.377 52.758 53.050 0.141 0.000 0.778 32 N CB 1.923 40.429 38.487 0.032 0.000 1.431 32 N HN 0.137 nan 8.380 nan 0.000 0.479 33 F N -1.932 118.142 119.950 0.208 0.000 2.693 33 F HA 0.659 5.186 4.527 -0.000 0.000 0.309 33 F C -1.371 174.551 175.800 0.202 0.000 1.129 33 F CA -0.660 57.474 58.000 0.222 0.000 0.948 33 F CB 1.487 40.620 39.000 0.222 0.000 1.315 33 F HN 0.159 nan 8.300 nan 0.000 0.447 34 T N 3.581 118.411 114.554 0.460 0.000 2.881 34 T HA 0.651 5.001 4.350 -0.000 0.000 0.290 34 T C -1.795 173.293 174.700 0.647 0.000 1.000 34 T CA -0.441 61.890 62.100 0.385 0.000 0.978 34 T CB 1.646 70.635 68.868 0.202 0.000 0.997 34 T HN 0.835 nan 8.240 nan 0.000 0.443 35 L N 3.035 124.540 121.223 0.470 0.000 2.362 35 L HA 0.824 5.164 4.340 -0.000 0.000 0.275 35 L C -1.361 175.672 176.870 0.271 0.000 0.998 35 L CA -0.207 54.827 54.840 0.323 0.000 0.820 35 L CB 1.052 43.162 42.059 0.085 0.000 1.270 35 L HN 0.819 nan 8.230 nan 0.000 0.415 36 c N 4.879 123.676 118.600 0.328 0.000 2.626 36 c HA 0.912 5.482 4.570 -0.000 0.000 0.310 36 c C -0.845 173.341 174.090 0.161 0.000 1.191 36 c CA -0.769 55.656 56.329 0.161 0.000 1.517 36 c CB 0.901 43.661 42.510 0.416 0.000 2.102 36 c HN 0.800 nan 8.230 nan 0.000 0.479 37 F N -0.320 119.532 119.950 -0.163 0.000 2.770 37 F HA 0.710 5.237 4.527 -0.000 0.000 0.313 37 F C -1.034 174.645 175.800 -0.202 0.000 1.154 37 F CA -1.205 56.693 58.000 -0.169 0.000 0.923 37 F CB 0.861 39.790 39.000 -0.119 0.000 1.301 37 F HN 0.377 nan 8.300 nan 0.000 0.449 38 R N 1.226 121.854 120.500 0.213 0.000 2.532 38 R HA 0.914 5.254 4.340 -0.000 0.000 0.295 38 R C -1.135 175.507 176.300 0.570 0.000 0.968 38 R CA -0.965 55.357 56.100 0.370 0.000 0.916 38 R CB 1.921 32.471 30.300 0.416 0.000 1.124 38 R HN 1.013 nan 8.270 nan 0.000 0.463 39 A N 2.133 125.275 122.820 0.536 0.000 2.515 39 A HA 0.540 4.860 4.320 -0.000 0.000 0.298 39 A C -2.059 175.647 177.584 0.203 0.000 1.059 39 A CA -0.488 51.825 52.037 0.461 0.000 0.698 39 A CB 1.619 20.921 19.000 0.503 0.000 1.289 39 A HN 0.626 nan 8.150 nan 0.000 0.404 40 Y N 1.233 121.456 120.300 -0.128 0.000 2.317 40 Y HA 0.664 5.214 4.550 -0.000 0.000 0.325 40 Y C -0.523 175.239 175.900 -0.229 0.000 1.066 40 Y CA -0.936 56.884 58.100 -0.468 0.000 1.203 40 Y CB 1.648 39.255 38.460 -1.421 0.000 1.127 40 Y HN 0.961 nan 8.280 nan 0.000 0.451 41 S N 3.627 119.233 115.700 -0.158 0.000 2.546 41 S HA 0.422 4.892 4.470 -0.000 0.000 0.272 41 S C -0.952 173.497 174.600 -0.252 0.000 1.140 41 S CA -0.613 57.372 58.200 -0.358 0.000 0.920 41 S CB 0.890 63.818 63.200 -0.454 0.000 1.083 41 S HN 0.662 nan 8.310 nan 0.000 0.476 42 D N 3.558 123.762 120.400 -0.326 0.000 2.525 42 D HA 0.222 4.862 4.640 -0.000 0.000 0.229 42 D C 0.177 176.545 176.300 0.113 0.000 1.202 42 D CA -0.272 53.598 54.000 -0.218 0.000 0.828 42 D CB -0.315 40.258 40.800 -0.379 0.000 1.008 42 D HN 0.410 nan 8.370 nan 0.000 0.493 43 L N 0.529 121.784 121.223 0.053 0.000 2.416 43 L HA 0.168 4.508 4.340 -0.000 0.000 0.272 43 L C 1.121 178.138 176.870 0.245 0.000 1.161 43 L CA -0.145 54.746 54.840 0.085 0.000 0.845 43 L CB 1.287 43.267 42.059 -0.132 0.000 1.119 43 L HN -0.006 nan 8.230 nan 0.000 0.464 44 S N 1.046 116.801 115.700 0.092 0.000 2.497 44 S HA 0.065 4.535 4.470 -0.000 0.000 0.221 44 S C 0.650 175.200 174.600 -0.083 0.000 1.037 44 S CA -0.196 57.923 58.200 -0.136 0.000 0.920 44 S CB 0.169 63.264 63.200 -0.174 0.000 0.800 44 S HN 0.663 nan 8.310 nan 0.000 0.505 45 R N 1.633 122.135 120.500 0.003 0.000 2.726 45 R HA 0.628 4.968 4.340 -0.000 0.000 0.272 45 R C 0.107 176.413 176.300 0.011 0.000 1.097 45 R CA -0.218 55.883 56.100 0.001 0.000 1.198 45 R CB 0.136 30.450 30.300 0.023 0.000 1.114 45 R HN 0.056 nan 8.270 nan 0.000 0.550 46 A N 1.148 123.929 122.820 -0.066 0.000 2.462 46 A HA 0.343 4.663 4.320 -0.000 0.000 0.243 46 A C -0.849 176.648 177.584 -0.146 0.000 1.076 46 A CA -0.204 51.687 52.037 -0.243 0.000 0.773 46 A CB -0.288 18.606 19.000 -0.176 0.000 1.010 46 A HN 0.738 nan 8.150 nan 0.000 0.493 47 Y N -0.484 119.582 120.300 -0.391 0.000 2.609 47 Y HA 0.678 5.228 4.550 -0.000 0.000 0.336 47 Y C -0.153 175.580 175.900 -0.278 0.000 1.129 47 Y CA -0.877 57.094 58.100 -0.215 0.000 1.040 47 Y CB 0.848 39.295 38.460 -0.022 0.000 1.310 47 Y HN 0.567 nan 8.280 nan 0.000 0.460 48 S N 1.773 117.585 115.700 0.186 0.000 2.513 48 S HA 0.367 4.837 4.470 -0.000 0.000 0.276 48 S C 0.122 174.839 174.600 0.194 0.000 1.254 48 S CA -0.541 57.796 58.200 0.228 0.000 1.053 48 S CB 0.562 63.900 63.200 0.229 0.000 0.958 48 S HN 0.695 nan 8.310 nan 0.000 0.491 49 L N 4.059 125.387 121.223 0.174 0.000 2.221 49 L HA 0.527 4.867 4.340 -0.000 0.000 0.202 49 L C 0.085 176.902 176.870 -0.090 0.000 1.074 49 L CA 1.128 55.963 54.840 -0.008 0.000 0.795 49 L CB -0.626 41.577 42.059 0.240 0.000 0.960 49 L HN 0.793 nan 8.230 nan 0.000 0.458 50 F N -0.566 119.343 119.950 -0.069 0.000 2.689 50 F HA 0.392 4.919 4.527 -0.000 0.000 0.332 50 F C -0.453 175.380 175.800 0.055 0.000 1.209 50 F CA -0.604 57.358 58.000 -0.062 0.000 1.028 50 F CB 1.459 40.438 39.000 -0.035 0.000 1.291 50 F HN -0.279 nan 8.300 nan 0.000 0.500 51 S N 6.000 121.520 115.700 -0.300 0.000 2.530 51 S HA 0.493 4.963 4.470 -0.000 0.000 0.322 51 S C -1.943 172.545 174.600 -0.187 0.000 1.085 51 S CA -0.309 57.815 58.200 -0.128 0.000 1.096 51 S CB 0.576 63.723 63.200 -0.088 0.000 0.988 51 S HN 0.584 nan 8.310 nan 0.000 0.466 52 Y N 5.506 125.724 120.300 -0.137 0.000 2.363 52 Y HA 0.621 5.171 4.550 -0.000 0.000 0.325 52 Y C -1.036 174.861 175.900 -0.005 0.000 0.984 52 Y CA -0.935 57.115 58.100 -0.084 0.000 1.248 52 Y CB 0.747 39.234 38.460 0.045 0.000 1.116 52 Y HN 0.660 nan 8.280 nan 0.000 0.470 53 N N 2.520 121.239 118.700 0.032 0.000 2.272 53 N HA 0.577 5.317 4.740 -0.000 0.000 0.305 53 N C -0.854 174.747 175.510 0.150 0.000 1.103 53 N CA -0.427 52.694 53.050 0.118 0.000 0.791 53 N CB 2.037 40.572 38.487 0.081 0.000 1.356 53 N HN 0.648 nan 8.380 nan 0.000 0.486 54 T N -2.067 112.622 114.554 0.226 0.000 2.926 54 T HA 0.389 4.739 4.350 -0.000 0.000 0.289 54 T C -0.085 174.636 174.700 0.034 0.000 1.054 54 T CA -0.830 61.392 62.100 0.205 0.000 1.015 54 T CB 1.082 70.030 68.868 0.133 0.000 1.167 54 T HN 0.322 nan 8.240 nan 0.000 0.526 55 Q N 0.489 120.051 119.800 -0.396 0.000 2.339 55 Q HA 0.358 4.698 4.340 -0.000 0.000 0.308 55 Q C 1.422 177.323 176.000 -0.166 0.000 1.097 55 Q CA 1.784 57.285 55.803 -0.503 0.000 1.007 55 Q CB -0.874 27.520 28.738 -0.573 0.000 1.051 55 Q HN 1.439 nan 8.270 nan 0.000 0.381 56 G N 4.156 112.903 108.800 -0.087 0.000 2.168 56 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 56 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 56 G C -0.170 174.737 174.900 0.011 0.000 0.997 56 G CA 0.340 45.424 45.100 -0.028 0.000 0.708 56 G HN 0.588 nan 8.290 nan 0.000 0.520 57 R N 0.214 120.736 120.500 0.036 0.000 2.468 57 R HA 0.352 4.692 4.340 -0.000 0.000 0.302 57 R C -1.251 175.098 176.300 0.082 0.000 1.041 57 R CA -0.813 55.328 56.100 0.067 0.000 0.899 57 R CB 1.196 31.554 30.300 0.096 0.000 1.167 57 R HN 0.242 nan 8.270 nan 0.000 0.483 58 D N 1.307 121.740 120.400 0.054 0.000 2.283 58 D HA 0.097 4.737 4.640 -0.000 0.000 0.248 58 D C 0.078 176.397 176.300 0.032 0.000 1.072 58 D CA 0.175 54.195 54.000 0.033 0.000 0.929 58 D CB 0.723 41.522 40.800 -0.002 0.000 1.182 58 D HN 0.363 nan 8.370 nan 0.000 0.433 59 N N 1.458 120.157 118.700 -0.002 0.000 2.710 59 N HA -0.240 4.500 4.740 -0.000 0.000 0.249 59 N C 0.550 176.112 175.510 0.086 0.000 1.059 59 N CA 0.914 53.951 53.050 -0.022 0.000 0.720 59 N CB -0.968 37.422 38.487 -0.163 0.000 0.983 59 N HN 0.558 nan 8.380 nan 0.000 0.544 60 E N 0.001 120.282 120.200 0.136 0.000 2.077 60 E HA -0.017 4.333 4.350 -0.000 0.000 0.193 60 E C 0.365 177.000 176.600 0.057 0.000 0.989 60 E CA 0.989 57.483 56.400 0.158 0.000 0.800 60 E CB 0.148 30.020 29.700 0.287 0.000 0.746 60 E HN 0.401 nan 8.360 nan 0.000 0.452 61 L N 0.395 121.660 121.223 0.070 0.000 2.611 61 L HA 0.457 4.797 4.340 -0.000 0.000 0.263 61 L C -2.158 174.815 176.870 0.172 0.000 0.969 61 L CA -0.887 53.917 54.840 -0.061 0.000 0.894 61 L CB 1.405 43.097 42.059 -0.613 0.000 1.229 61 L HN 0.037 nan 8.230 nan 0.000 0.416 62 L N 5.590 126.964 121.223 0.252 0.000 2.438 62 L HA 0.785 5.125 4.340 -0.000 0.000 0.270 62 L C -1.418 175.732 176.870 0.468 0.000 0.972 62 L CA -0.388 54.644 54.840 0.320 0.000 0.831 62 L CB 2.334 44.459 42.059 0.109 0.000 1.273 62 L HN 0.303 nan 8.230 nan 0.000 0.405 63 V N 5.500 125.718 119.914 0.507 0.000 2.350 63 V HA 0.391 4.511 4.120 -0.000 0.000 0.276 63 V C -1.090 175.331 176.094 0.545 0.000 1.028 63 V CA -0.374 62.272 62.300 0.578 0.000 0.860 63 V CB 0.901 33.095 31.823 0.618 0.000 0.990 63 V HN 0.695 nan 8.190 nan 0.000 0.453 64 Y N 4.405 124.926 120.300 0.368 0.000 2.373 64 Y HA 0.553 5.103 4.550 -0.000 0.000 0.336 64 Y C -0.116 175.821 175.900 0.062 0.000 0.979 64 Y CA -1.248 56.976 58.100 0.206 0.000 1.080 64 Y CB 1.875 40.498 38.460 0.272 0.000 1.190 64 Y HN 0.613 nan 8.280 nan 0.000 0.446 65 K N 4.962 125.033 120.400 -0.550 0.000 2.292 65 K HA 0.243 4.563 4.320 -0.000 0.000 0.270 65 K C 0.432 176.565 176.600 -0.779 0.000 1.062 65 K CA -0.205 55.660 56.287 -0.704 0.000 0.916 65 K CB 0.744 32.657 32.500 -0.977 0.000 1.166 65 K HN 0.700 nan 8.250 nan 0.000 0.458 66 E N 3.921 123.856 120.200 -0.442 0.000 2.047 66 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 66 E C 0.183 176.613 176.600 -0.283 0.000 0.987 66 E CA 1.274 57.521 56.400 -0.254 0.000 0.799 66 E CB 0.015 29.666 29.700 -0.081 0.000 0.752 66 E HN 0.711 nan 8.360 nan 0.000 0.449 67 R N -1.410 118.893 120.500 -0.328 0.000 2.764 67 R HA 0.334 4.674 4.340 -0.000 0.000 0.276 67 R C -0.421 175.677 176.300 -0.335 0.000 1.021 67 R CA -0.731 55.196 56.100 -0.288 0.000 0.870 67 R CB 0.693 30.871 30.300 -0.203 0.000 1.293 67 R HN -0.115 nan 8.270 nan 0.000 0.469 68 V N -0.473 119.254 119.914 -0.312 0.000 2.644 68 V HA 0.358 4.478 4.120 -0.000 0.000 0.305 68 V C 1.250 177.214 176.094 -0.218 0.000 1.053 68 V CA 0.873 63.009 62.300 -0.273 0.000 1.186 68 V CB -0.043 31.600 31.823 -0.301 0.000 0.895 68 V HN 1.235 nan 8.190 nan 0.000 0.490 69 G N 2.337 111.019 108.800 -0.198 0.000 2.153 69 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.252 69 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.252 69 G C -0.082 174.712 174.900 -0.177 0.000 0.994 69 G CA 0.521 45.552 45.100 -0.115 0.000 0.698 69 G HN 1.070 nan 8.290 nan 0.000 0.521 70 E N -0.863 119.097 120.200 -0.400 0.000 2.260 70 E HA 0.578 4.927 4.350 -0.000 0.000 0.266 70 E C -1.347 174.896 176.600 -0.594 0.000 0.887 70 E CA -0.774 55.416 56.400 -0.349 0.000 0.777 70 E CB 1.297 30.855 29.700 -0.237 0.000 1.205 70 E HN 0.245 nan 8.360 nan 0.000 0.414 71 Y N 0.855 120.945 120.300 -0.349 0.000 2.331 71 Y HA 0.382 4.932 4.550 -0.000 0.000 0.334 71 Y C 0.023 175.683 175.900 -0.400 0.000 0.960 71 Y CA -0.653 57.145 58.100 -0.503 0.000 1.130 71 Y CB 2.206 40.038 38.460 -1.046 0.000 1.164 71 Y HN 0.282 nan 8.280 nan 0.000 0.458 72 S N 3.613 119.372 115.700 0.099 0.000 2.525 72 S HA 0.623 5.093 4.470 -0.000 0.000 0.290 72 S C -1.329 173.588 174.600 0.528 0.000 1.152 72 S CA -0.598 57.755 58.200 0.255 0.000 1.072 72 S CB 1.197 64.561 63.200 0.272 0.000 1.027 72 S HN 0.506 nan 8.310 nan 0.000 0.500 73 L N 3.490 124.974 121.223 0.434 0.000 2.362 73 L HA 0.594 4.934 4.340 -0.000 0.000 0.275 73 L C -1.953 174.977 176.870 0.099 0.000 0.998 73 L CA -0.399 54.666 54.840 0.375 0.000 0.820 73 L CB 0.846 43.066 42.059 0.268 0.000 1.270 73 L HN 0.585 nan 8.230 nan 0.000 0.415 74 Y N 5.758 126.137 120.300 0.131 0.000 2.331 74 Y HA 0.622 5.171 4.550 -0.000 0.000 0.338 74 Y C -0.187 175.678 175.900 -0.059 0.000 0.992 74 Y CA -0.652 57.470 58.100 0.037 0.000 1.121 74 Y CB 1.476 39.956 38.460 0.032 0.000 1.184 74 Y HN 0.312 nan 8.280 nan 0.000 0.469 75 I N 2.558 123.095 120.570 -0.054 0.000 2.447 75 I HA 0.285 4.455 4.170 -0.000 0.000 0.287 75 I C 0.679 176.629 176.117 -0.279 0.000 1.023 75 I CA -0.882 60.261 61.300 -0.262 0.000 1.083 75 I CB 1.207 38.805 38.000 -0.671 0.000 1.245 75 I HN 0.844 nan 8.210 nan 0.000 0.434 76 G N 6.618 115.306 108.800 -0.187 0.000 2.393 76 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.299 76 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.299 76 G C 1.001 175.772 174.900 -0.214 0.000 0.990 76 G CA 1.051 45.989 45.100 -0.270 0.000 1.118 76 G HN 0.897 nan 8.290 nan 0.000 0.513 77 R N -2.560 117.956 120.500 0.028 0.000 3.870 77 R HA -0.212 4.128 4.340 -0.000 0.000 0.463 77 R C 0.857 177.338 176.300 0.301 0.000 0.790 77 R CA 1.944 58.148 56.100 0.172 0.000 1.576 77 R CB -1.630 28.750 30.300 0.133 0.000 2.233 77 R HN 0.791 nan 8.270 nan 0.000 0.463 78 H N 1.170 120.217 119.070 -0.037 0.000 2.511 78 H HA 0.383 4.939 4.556 -0.000 0.000 0.346 78 H C 0.253 175.471 175.328 -0.183 0.000 1.128 78 H CA -0.416 55.575 56.048 -0.094 0.000 1.342 78 H CB 1.210 30.892 29.762 -0.132 0.000 1.470 78 H HN 0.128 nan 8.280 nan 0.000 0.546 79 K N 0.369 120.666 120.400 -0.173 0.000 2.435 79 K HA 0.577 4.897 4.320 -0.000 0.000 0.251 79 K C -1.371 175.107 176.600 -0.204 0.000 0.954 79 K CA -0.921 55.111 56.287 -0.425 0.000 0.820 79 K CB 2.078 33.955 32.500 -1.039 0.000 1.292 79 K HN 0.371 nan 8.250 nan 0.000 0.436 80 V N -1.683 118.151 119.914 -0.134 0.000 2.914 80 V HA 0.748 4.868 4.120 -0.000 0.000 0.314 80 V C -1.038 175.075 176.094 0.032 0.000 1.084 80 V CA -0.474 61.817 62.300 -0.015 0.000 0.963 80 V CB 1.868 33.731 31.823 0.067 0.000 1.025 80 V HN 0.897 nan 8.190 nan 0.000 0.432 81 T N 2.267 116.840 114.554 0.030 0.000 2.886 81 T HA 0.688 5.037 4.350 -0.000 0.000 0.292 81 T C -0.445 174.263 174.700 0.014 0.000 1.012 81 T CA -0.384 61.727 62.100 0.018 0.000 0.982 81 T CB 1.705 70.560 68.868 -0.020 0.000 1.018 81 T HN 0.894 nan 8.240 nan 0.000 0.451 82 S N 1.923 117.604 115.700 -0.032 0.000 2.542 82 S HA 0.549 5.019 4.470 -0.000 0.000 0.293 82 S C -0.620 173.940 174.600 -0.066 0.000 1.089 82 S CA -0.964 57.215 58.200 -0.035 0.000 0.961 82 S CB 1.505 64.716 63.200 0.017 0.000 1.062 82 S HN 0.501 nan 8.310 nan 0.000 0.483 83 K N 1.111 121.486 120.400 -0.042 0.000 2.118 83 K HA 0.796 5.116 4.320 -0.000 0.000 0.254 83 K C -1.182 175.410 176.600 -0.012 0.000 0.961 83 K CA -0.741 55.526 56.287 -0.034 0.000 0.876 83 K CB 1.931 34.408 32.500 -0.039 0.000 1.077 83 K HN 0.306 nan 8.250 nan 0.000 0.440 84 V N 3.075 122.997 119.914 0.013 0.000 3.048 84 V HA 0.369 4.489 4.120 -0.000 0.000 0.303 84 V C -1.384 174.728 176.094 0.030 0.000 1.214 84 V CA -0.893 61.423 62.300 0.026 0.000 0.984 84 V CB 1.974 33.836 31.823 0.066 0.000 1.054 84 V HN 0.625 nan 8.190 nan 0.000 0.430 85 I N 5.804 126.387 120.570 0.022 0.000 2.452 85 I HA 0.403 4.573 4.170 -0.000 0.000 0.287 85 I C 0.227 176.378 176.117 0.056 0.000 1.079 85 I CA 0.414 61.732 61.300 0.030 0.000 1.387 85 I CB 0.494 38.506 38.000 0.019 0.000 1.404 85 I HN 0.767 nan 8.210 nan 0.000 0.522 86 E N 5.642 125.887 120.200 0.074 0.000 2.383 86 E HA 0.519 4.869 4.350 -0.000 0.000 0.275 86 E C -1.459 175.213 176.600 0.121 0.000 0.918 86 E CA -1.255 55.209 56.400 0.108 0.000 0.764 86 E CB 1.676 31.469 29.700 0.155 0.000 1.252 86 E HN 0.304 nan 8.360 nan 0.000 0.449 87 K N 0.961 121.438 120.400 0.129 0.000 2.202 87 K HA 0.402 4.722 4.320 -0.000 0.000 0.264 87 K C -1.161 175.572 176.600 0.223 0.000 1.010 87 K CA -0.374 55.998 56.287 0.142 0.000 0.940 87 K CB 0.637 33.197 32.500 0.099 0.000 0.983 87 K HN 0.429 nan 8.250 nan 0.000 0.475 88 F N 3.317 123.298 119.950 0.052 0.000 2.561 88 F HA 0.415 4.941 4.527 -0.000 0.000 0.313 88 F C -2.253 173.575 175.800 0.047 0.000 1.126 88 F CA -2.066 55.966 58.000 0.054 0.000 0.918 88 F CB 1.023 40.044 39.000 0.035 0.000 1.199 88 F HN 0.440 nan 8.300 nan 0.000 0.444 89 P HA 0.771 nan 4.420 nan 0.000 0.278 89 P C -1.866 175.384 177.300 -0.083 0.000 1.258 89 P CA -0.585 62.109 63.100 -0.677 0.000 0.811 89 P CB 1.695 32.918 31.700 -0.796 0.000 1.063 90 A N 1.076 123.953 122.820 0.096 0.000 2.577 90 A HA 0.599 4.919 4.320 -0.000 0.000 0.297 90 A C -3.043 174.591 177.584 0.082 0.000 1.060 90 A CA -1.267 50.829 52.037 0.098 0.000 0.697 90 A CB 0.660 19.716 19.000 0.094 0.000 1.281 90 A HN 0.348 nan 8.150 nan 0.000 0.402 91 P HA 0.305 nan 4.420 nan 0.000 0.266 91 P C -0.590 176.776 177.300 0.111 0.000 1.195 91 P CA 0.111 63.077 63.100 -0.225 0.000 0.768 91 P CB 0.842 32.422 31.700 -0.200 0.000 0.838 92 V N 3.207 123.251 119.914 0.216 0.000 2.876 92 V HA 0.368 4.488 4.120 -0.000 0.000 0.312 92 V C -1.192 175.085 176.094 0.305 0.000 1.085 92 V CA -0.698 61.757 62.300 0.258 0.000 0.945 92 V CB 1.980 33.959 31.823 0.260 0.000 1.017 92 V HN 0.585 nan 8.190 nan 0.000 0.428 93 H N 6.198 125.381 119.070 0.189 0.000 2.476 93 H HA 0.561 5.116 4.556 -0.000 0.000 0.328 93 H C -1.241 174.063 175.328 -0.041 0.000 1.073 93 H CA -0.363 55.772 56.048 0.145 0.000 1.229 93 H CB 1.467 31.438 29.762 0.348 0.000 1.432 93 H HN 0.585 nan 8.280 nan 0.000 0.477 94 I N 5.079 125.298 120.570 -0.584 0.000 2.406 94 I HA 0.199 4.369 4.170 -0.000 0.000 0.290 94 I C -0.362 175.420 176.117 -0.558 0.000 0.999 94 I CA -0.482 60.487 61.300 -0.552 0.000 1.124 94 I CB 1.513 39.066 38.000 -0.745 0.000 1.289 94 I HN 0.445 nan 8.210 nan 0.000 0.441 95 c N 5.448 123.961 118.600 -0.145 0.000 2.507 95 c HA 0.760 5.330 4.570 -0.000 0.000 0.319 95 c C -0.328 173.775 174.090 0.021 0.000 1.208 95 c CA -0.659 55.653 56.329 -0.028 0.000 1.619 95 c CB 1.834 44.379 42.510 0.058 0.000 2.230 95 c HN 0.575 nan 8.230 nan 0.000 0.492 96 V N 4.213 124.101 119.914 -0.044 0.000 2.668 96 V HA 0.762 4.882 4.120 -0.000 0.000 0.304 96 V C -0.336 175.678 176.094 -0.132 0.000 1.071 96 V CA 0.097 62.260 62.300 -0.229 0.000 0.894 96 V CB 2.151 33.634 31.823 -0.567 0.000 1.008 96 V HN 1.069 nan 8.190 nan 0.000 0.425 97 S N 5.449 121.027 115.700 -0.203 0.000 2.568 97 S HA 0.863 5.333 4.470 -0.000 0.000 0.302 97 S C -1.352 173.016 174.600 -0.386 0.000 1.082 97 S CA -0.671 57.326 58.200 -0.338 0.000 1.009 97 S CB 2.015 65.110 63.200 -0.174 0.000 1.069 97 S HN 1.170 nan 8.310 nan 0.000 0.500 98 W N 1.352 122.129 121.300 -0.873 0.000 3.129 98 W HA 0.587 5.247 4.660 -0.000 0.000 0.333 98 W C -1.548 174.775 176.519 -0.327 0.000 1.141 98 W CA -0.434 56.586 57.345 -0.543 0.000 1.224 98 W CB 1.458 30.623 29.460 -0.492 0.000 1.393 98 W HN 0.903 nan 8.180 nan 0.000 0.499 99 E N 3.920 123.534 120.200 -0.977 0.000 2.216 99 E HA 0.231 4.581 4.350 -0.000 0.000 0.260 99 E C 0.320 176.184 176.600 -1.227 0.000 0.880 99 E CA -0.085 55.807 56.400 -0.848 0.000 0.765 99 E CB 2.212 31.653 29.700 -0.433 0.000 1.174 99 E HN 0.449 nan 8.360 nan 0.000 0.417 100 S N 2.781 117.738 115.700 -1.238 0.000 2.353 100 S HA -0.205 4.265 4.470 -0.000 0.000 0.222 100 S C 1.887 176.237 174.600 -0.417 0.000 1.035 100 S CA 2.322 59.973 58.200 -0.914 0.000 1.025 100 S CB -0.222 62.697 63.200 -0.469 0.000 0.902 100 S HN 0.669 nan 8.310 nan 0.000 0.440 101 S N 1.233 116.753 115.700 -0.299 0.000 2.387 101 S HA -0.149 4.320 4.470 -0.000 0.000 0.230 101 S C 2.043 176.553 174.600 -0.151 0.000 1.035 101 S CA 1.932 60.028 58.200 -0.173 0.000 1.014 101 S CB -0.949 62.176 63.200 -0.124 0.000 0.836 101 S HN 0.787 nan 8.310 nan 0.000 0.466 102 S N -0.179 115.404 115.700 -0.195 0.000 2.499 102 S HA 0.518 4.988 4.470 -0.000 0.000 0.225 102 S C 1.792 176.323 174.600 -0.114 0.000 1.050 102 S CA 0.604 58.722 58.200 -0.136 0.000 0.928 102 S CB -0.367 62.754 63.200 -0.132 0.000 0.803 102 S HN 1.568 nan 8.310 nan 0.000 0.506 103 G N 1.302 109.982 108.800 -0.200 0.000 2.176 103 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.253 103 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.253 103 G C 0.018 174.930 174.900 0.019 0.000 0.979 103 G CA 0.065 45.145 45.100 -0.033 0.000 0.641 103 G HN 0.485 nan 8.290 nan 0.000 0.530 104 I N 1.894 122.396 120.570 -0.114 0.000 2.533 104 I HA 0.488 4.657 4.170 -0.000 0.000 0.284 104 I C 0.981 177.110 176.117 0.019 0.000 1.109 104 I CA 0.087 61.368 61.300 -0.031 0.000 1.412 104 I CB 0.619 38.580 38.000 -0.065 0.000 1.396 104 I HN 0.394 nan 8.210 nan 0.000 0.543 105 A N 6.795 129.686 122.820 0.119 0.000 2.292 105 A HA 0.536 4.856 4.320 -0.000 0.000 0.319 105 A C -0.026 177.562 177.584 0.005 0.000 1.206 105 A CA -0.545 51.550 52.037 0.096 0.000 0.835 105 A CB 0.746 19.830 19.000 0.140 0.000 1.164 105 A HN 0.758 nan 8.150 nan 0.000 0.505 106 E N 1.714 121.876 120.200 -0.062 0.000 2.235 106 E HA 0.401 4.751 4.350 -0.000 0.000 0.252 106 E C -1.730 174.836 176.600 -0.057 0.000 0.886 106 E CA -0.193 56.191 56.400 -0.027 0.000 0.767 106 E CB 1.011 30.783 29.700 0.120 0.000 1.205 106 E HN 0.570 nan 8.360 nan 0.000 0.421 107 F N 2.330 122.239 119.950 -0.068 0.000 2.404 107 F HA 0.365 4.892 4.527 -0.000 0.000 0.345 107 F C -0.475 175.196 175.800 -0.216 0.000 1.110 107 F CA -0.140 57.819 58.000 -0.068 0.000 1.130 107 F CB 0.731 39.673 39.000 -0.096 0.000 1.129 107 F HN 0.376 nan 8.300 nan 0.000 0.500 108 W N 5.941 127.272 121.300 0.050 0.000 2.475 108 W HA 0.547 5.207 4.660 -0.000 0.000 0.320 108 W C -1.269 175.194 176.519 -0.093 0.000 1.022 108 W CA -0.585 56.738 57.345 -0.037 0.000 1.240 108 W CB 1.097 30.524 29.460 -0.056 0.000 1.328 108 W HN 0.033 nan 8.180 nan 0.000 0.439 109 I N 5.050 125.635 120.570 0.025 0.000 2.355 109 I HA 0.140 4.310 4.170 -0.000 0.000 0.288 109 I C 0.183 176.245 176.117 -0.091 0.000 0.999 109 I CA -0.997 60.259 61.300 -0.074 0.000 1.163 109 I CB 0.995 38.914 38.000 -0.136 0.000 1.316 109 I HN 0.552 nan 8.210 nan 0.000 0.454 110 N N 5.210 123.832 118.700 -0.130 0.000 2.716 110 N HA -0.219 4.521 4.740 -0.000 0.000 0.250 110 N C 1.122 176.020 175.510 -1.019 0.000 1.033 110 N CA 1.183 53.917 53.050 -0.527 0.000 0.727 110 N CB -1.074 37.312 38.487 -0.167 0.000 0.950 110 N HN 1.115 nan 8.380 nan 0.000 0.541 111 G N -2.243 106.175 108.800 -0.637 0.000 2.162 111 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 111 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 111 G C 0.119 175.076 174.900 0.096 0.000 0.976 111 G CA 0.787 45.716 45.100 -0.285 0.000 0.655 111 G HN 0.523 nan 8.290 nan 0.000 0.533 112 T N 3.392 117.966 114.554 0.034 0.000 2.758 112 T HA 0.569 4.918 4.350 -0.000 0.000 0.285 112 T C -2.349 172.246 174.700 -0.176 0.000 0.981 112 T CA -0.948 61.142 62.100 -0.017 0.000 0.965 112 T CB 2.644 71.472 68.868 -0.067 0.000 0.927 112 T HN 0.142 nan 8.240 nan 0.000 0.448 113 P HA 0.234 nan 4.420 nan 0.000 0.276 113 P C -0.330 176.657 177.300 -0.523 0.000 1.243 113 P CA -0.362 62.094 63.100 -1.072 0.000 0.768 113 P CB 0.713 31.600 31.700 -1.354 0.000 0.856 114 L N 2.941 123.914 121.223 -0.416 0.000 2.468 114 L HA 0.287 4.626 4.340 -0.000 0.000 0.254 114 L C 0.788 177.543 176.870 -0.192 0.000 1.171 114 L CA -1.290 53.427 54.840 -0.206 0.000 0.809 114 L CB 0.480 42.488 42.059 -0.086 0.000 1.155 114 L HN 0.120 nan 8.230 nan 0.000 0.473 115 V N 1.440 121.288 119.914 -0.109 0.000 2.617 115 V HA -0.068 4.052 4.120 -0.000 0.000 0.304 115 V C 0.643 176.707 176.094 -0.051 0.000 1.040 115 V CA 0.045 62.297 62.300 -0.081 0.000 1.149 115 V CB -0.038 31.755 31.823 -0.049 0.000 0.914 115 V HN 0.614 nan 8.190 nan 0.000 0.487 116 K N 4.472 124.836 120.400 -0.060 0.000 2.382 116 K HA 0.253 4.573 4.320 -0.000 0.000 0.275 116 K C -0.073 176.533 176.600 0.010 0.000 1.009 116 K CA -0.138 56.132 56.287 -0.028 0.000 0.970 116 K CB 0.421 32.898 32.500 -0.038 0.000 0.934 116 K HN 0.514 nan 8.250 nan 0.000 0.479 117 K N 0.398 120.824 120.400 0.044 0.000 2.409 117 K HA 0.592 4.912 4.320 -0.000 0.000 0.252 117 K C -0.427 176.218 176.600 0.076 0.000 1.036 117 K CA -0.979 55.342 56.287 0.058 0.000 0.871 117 K CB 2.142 34.691 32.500 0.082 0.000 1.374 117 K HN 0.775 nan 8.250 nan 0.000 0.459 118 G N 0.817 109.666 108.800 0.082 0.000 2.731 118 G HA2 0.686 4.646 3.960 -0.000 0.000 0.298 118 G HA3 0.686 4.646 3.960 -0.000 0.000 0.298 118 G C -1.292 173.687 174.900 0.132 0.000 1.424 118 G CA -0.710 44.456 45.100 0.110 0.000 1.029 118 G HN 0.505 nan 8.290 nan 0.000 0.518 119 L N -0.963 120.392 121.223 0.219 0.000 2.582 119 L HA 0.775 5.115 4.340 -0.000 0.000 0.257 119 L C 0.230 177.294 176.870 0.323 0.000 0.974 119 L CA -1.378 53.588 54.840 0.209 0.000 0.851 119 L CB 1.944 44.084 42.059 0.135 0.000 1.424 119 L HN 0.619 nan 8.230 nan 0.000 0.412 120 R N 0.759 121.387 120.500 0.214 0.000 3.333 120 R HA -0.193 4.147 4.340 -0.000 0.000 0.256 120 R C -0.121 176.399 176.300 0.368 0.000 1.010 120 R CA 1.060 57.272 56.100 0.187 0.000 0.680 120 R CB -1.268 29.015 30.300 -0.027 0.000 1.102 120 R HN 0.937 nan 8.270 nan 0.000 0.440 121 Q N 0.426 120.354 119.800 0.213 0.000 2.274 121 Q HA 0.197 4.537 4.340 -0.000 0.000 0.280 121 Q C 1.189 177.233 176.000 0.074 0.000 1.047 121 Q CA 1.401 57.268 55.803 0.107 0.000 0.907 121 Q CB 0.449 29.215 28.738 0.047 0.000 1.171 121 Q HN 0.478 nan 8.270 nan 0.000 0.381 122 G N 2.931 111.724 108.800 -0.012 0.000 2.143 122 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.248 122 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.248 122 G C -0.724 174.082 174.900 -0.158 0.000 0.991 122 G CA 0.356 45.389 45.100 -0.111 0.000 0.689 122 G HN 0.692 nan 8.290 nan 0.000 0.522 123 Y N -0.272 119.946 120.300 -0.137 0.000 2.496 123 Y HA 0.747 5.297 4.550 -0.000 0.000 0.331 123 Y C -0.701 175.157 175.900 -0.069 0.000 1.140 123 Y CA -2.088 55.965 58.100 -0.078 0.000 1.166 123 Y CB 0.996 39.521 38.460 0.109 0.000 1.249 123 Y HN 0.008 nan 8.280 nan 0.000 0.479 124 F N 4.284 123.870 119.950 -0.606 0.000 2.477 124 F HA 0.371 4.897 4.527 -0.000 0.000 0.335 124 F C -0.308 175.070 175.800 -0.702 0.000 1.130 124 F CA -1.273 56.509 58.000 -0.363 0.000 0.948 124 F CB 1.331 40.209 39.000 -0.204 0.000 1.154 124 F HN 0.355 nan 8.300 nan 0.000 0.439 125 V N 4.025 123.959 119.914 0.033 0.000 2.529 125 V HA 0.234 4.354 4.120 -0.000 0.000 0.292 125 V C 0.454 176.611 176.094 0.106 0.000 1.028 125 V CA -0.323 62.011 62.300 0.057 0.000 1.074 125 V CB 0.434 32.259 31.823 0.004 0.000 0.958 125 V HN 0.645 nan 8.190 nan 0.000 0.481 126 E N 4.236 124.522 120.200 0.143 0.000 2.404 126 E HA 0.409 4.759 4.350 -0.000 0.000 0.261 126 E C 0.448 177.180 176.600 0.220 0.000 1.074 126 E CA 0.599 57.088 56.400 0.148 0.000 0.917 126 E CB 1.468 31.250 29.700 0.136 0.000 0.965 126 E HN 1.024 nan 8.360 nan 0.000 0.433 127 A N 1.870 124.771 122.820 0.136 0.000 2.257 127 A HA 0.211 4.531 4.320 -0.000 0.000 0.290 127 A C 0.088 177.725 177.584 0.089 0.000 1.201 127 A CA -0.251 51.863 52.037 0.128 0.000 0.863 127 A CB 0.441 19.485 19.000 0.073 0.000 1.256 127 A HN 0.673 nan 8.150 nan 0.000 0.506 128 Q N -1.392 118.447 119.800 0.065 0.000 2.459 128 Q HA -0.115 4.225 4.340 -0.000 0.000 0.322 128 Q C -2.339 173.717 176.000 0.093 0.000 1.427 128 Q CA 0.730 56.573 55.803 0.066 0.000 0.861 128 Q CB -1.609 27.162 28.738 0.055 0.000 1.137 128 Q HN 0.630 nan 8.270 nan 0.000 0.394 129 P HA 0.372 nan 4.420 nan 0.000 0.285 129 P C -0.652 176.487 177.300 -0.268 0.000 1.269 129 P CA -0.523 62.406 63.100 -0.285 0.000 0.844 129 P CB 0.985 32.062 31.700 -1.039 0.000 1.094 130 K N 1.635 121.818 120.400 -0.362 0.000 2.293 130 K HA 0.508 4.828 4.320 -0.000 0.000 0.267 130 K C -0.541 175.852 176.600 -0.346 0.000 1.010 130 K CA -0.261 55.778 56.287 -0.415 0.000 0.875 130 K CB 0.108 32.230 32.500 -0.630 0.000 1.106 130 K HN 0.393 nan 8.250 nan 0.000 0.450 131 I N 4.726 125.119 120.570 -0.296 0.000 2.339 131 I HA 0.331 4.500 4.170 -0.000 0.000 0.290 131 I C -0.558 175.402 176.117 -0.262 0.000 0.994 131 I CA -1.206 59.894 61.300 -0.332 0.000 1.191 131 I CB 1.477 39.294 38.000 -0.305 0.000 1.343 131 I HN 0.255 nan 8.210 nan 0.000 0.458 132 V N 5.036 124.774 119.914 -0.294 0.000 2.604 132 V HA 0.628 4.748 4.120 -0.000 0.000 0.305 132 V C -1.047 174.884 176.094 -0.272 0.000 1.043 132 V CA -0.786 61.397 62.300 -0.196 0.000 0.888 132 V CB 2.009 33.760 31.823 -0.120 0.000 0.995 132 V HN 0.445 nan 8.190 nan 0.000 0.429 133 L N 4.539 125.650 121.223 -0.187 0.000 2.317 133 L HA 0.945 5.285 4.340 -0.000 0.000 0.281 133 L C 1.087 177.754 176.870 -0.338 0.000 1.024 133 L CA 1.313 56.018 54.840 -0.226 0.000 0.810 133 L CB 1.075 43.124 42.059 -0.016 0.000 1.240 133 L HN 1.251 nan 8.230 nan 0.000 0.427 134 G N 1.648 110.071 108.800 -0.629 0.000 2.234 134 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.235 134 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.235 134 G C 0.233 174.906 174.900 -0.377 0.000 0.997 134 G CA -0.266 44.364 45.100 -0.785 0.000 0.623 134 G HN 0.468 nan 8.290 nan 0.000 0.514 135 Q N -0.257 119.314 119.800 -0.382 0.000 2.456 135 Q HA 0.541 4.881 4.340 -0.000 0.000 0.284 135 Q C -1.255 174.619 176.000 -0.210 0.000 1.061 135 Q CA -0.784 54.783 55.803 -0.392 0.000 0.799 135 Q CB 1.890 30.010 28.738 -1.029 0.000 1.445 135 Q HN 0.275 nan 8.270 nan 0.000 0.411 136 E N 1.586 121.766 120.200 -0.033 0.000 2.197 136 E HA 0.210 4.560 4.350 -0.000 0.000 0.281 136 E C -1.002 175.691 176.600 0.154 0.000 0.995 136 E CA -0.295 56.139 56.400 0.057 0.000 0.808 136 E CB 1.135 30.899 29.700 0.107 0.000 1.093 136 E HN 0.414 nan 8.360 nan 0.000 0.394 137 Q N 2.328 122.193 119.800 0.109 0.000 2.261 137 Q HA 0.150 4.489 4.340 -0.000 0.000 0.252 137 Q C -0.409 175.604 176.000 0.023 0.000 0.915 137 Q CA -0.204 55.669 55.803 0.117 0.000 0.915 137 Q CB 0.991 29.763 28.738 0.057 0.000 1.204 137 Q HN 0.362 nan 8.270 nan 0.000 0.421 138 D N 0.072 120.464 120.400 -0.012 0.000 2.469 138 D HA 0.085 4.725 4.640 -0.000 0.000 0.213 138 D C -0.178 176.099 176.300 -0.038 0.000 1.135 138 D CA 0.358 54.337 54.000 -0.035 0.000 0.834 138 D CB 0.759 41.535 40.800 -0.039 0.000 1.009 138 D HN 0.473 nan 8.370 nan 0.000 0.507 139 S N -1.121 114.549 115.700 -0.049 0.000 2.794 139 S HA 0.303 4.772 4.470 -0.000 0.000 0.299 139 S C -0.793 173.825 174.600 0.030 0.000 1.179 139 S CA -0.791 57.398 58.200 -0.019 0.000 0.838 139 S CB 1.113 64.274 63.200 -0.064 0.000 1.206 139 S HN -0.044 nan 8.310 nan 0.000 0.523 140 Y N 1.647 121.902 120.300 -0.075 0.000 2.532 140 Y HA 0.462 5.011 4.550 -0.000 0.000 0.337 140 Y C 1.345 177.197 175.900 -0.079 0.000 1.274 140 Y CA 0.534 58.593 58.100 -0.067 0.000 1.817 140 Y CB -0.721 37.707 38.460 -0.053 0.000 1.769 140 Y HN 1.288 nan 8.280 nan 0.000 0.447 141 G N 1.667 110.304 108.800 -0.272 0.000 2.184 141 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.206 141 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.206 141 G C 0.338 175.091 174.900 -0.245 0.000 0.995 141 G CA -0.192 44.746 45.100 -0.269 0.000 0.651 141 G HN 1.182 nan 8.290 nan 0.000 0.511 142 G N -1.226 107.346 108.800 -0.380 0.000 2.896 142 G HA2 0.599 4.559 3.960 -0.000 0.000 0.247 142 G HA3 0.599 4.559 3.960 -0.000 0.000 0.247 142 G C -0.139 174.257 174.900 -0.840 0.000 1.187 142 G CA 0.358 44.910 45.100 -0.912 0.000 0.837 142 G HN 0.888 nan 8.290 nan 0.000 0.559 143 K N 0.202 120.160 120.400 -0.738 0.000 3.653 143 K HA -0.145 4.175 4.320 -0.000 0.000 0.275 143 K C -0.689 175.762 176.600 -0.250 0.000 0.962 143 K CA 0.371 56.425 56.287 -0.388 0.000 0.773 143 K CB -1.206 31.175 32.500 -0.198 0.000 1.463 143 K HN 0.207 nan 8.250 nan 0.000 0.450 144 F N 0.536 120.438 119.950 -0.081 0.000 2.368 144 F HA 0.357 4.884 4.527 -0.000 0.000 0.308 144 F C 1.117 176.896 175.800 -0.035 0.000 1.198 144 F CA -0.853 57.103 58.000 -0.073 0.000 1.130 144 F CB 0.454 39.396 39.000 -0.096 0.000 1.300 144 F HN 0.090 nan 8.300 nan 0.000 0.537 145 D N 0.006 120.531 120.400 0.208 0.000 2.736 145 D HA 0.190 4.830 4.640 -0.000 0.000 0.243 145 D C 0.830 177.188 176.300 0.096 0.000 1.304 145 D CA -0.463 53.607 54.000 0.117 0.000 0.934 145 D CB 1.304 42.160 40.800 0.093 0.000 1.382 145 D HN 0.531 nan 8.370 nan 0.000 0.571 146 R N 1.862 122.410 120.500 0.079 0.000 2.113 146 R HA -0.183 4.157 4.340 -0.000 0.000 0.244 146 R C 1.640 177.970 176.300 0.050 0.000 1.142 146 R CA 2.275 58.410 56.100 0.057 0.000 0.953 146 R CB -0.032 30.297 30.300 0.049 0.000 0.860 146 R HN 0.410 nan 8.270 nan 0.000 0.438 147 S N -0.754 114.980 115.700 0.058 0.000 2.555 147 S HA -0.072 4.398 4.470 -0.000 0.000 0.230 147 S C 1.298 175.952 174.600 0.089 0.000 0.978 147 S CA 0.693 58.930 58.200 0.061 0.000 0.934 147 S CB 0.223 63.458 63.200 0.057 0.000 0.766 147 S HN 0.501 nan 8.310 nan 0.000 0.533 148 Q N 1.321 121.186 119.800 0.107 0.000 2.189 148 Q HA 0.215 4.555 4.340 -0.000 0.000 0.223 148 Q C 0.140 176.217 176.000 0.129 0.000 0.828 148 Q CA -0.032 55.865 55.803 0.157 0.000 0.967 148 Q CB 0.964 29.831 28.738 0.215 0.000 1.139 148 Q HN 0.710 nan 8.270 nan 0.000 0.497 149 S N 0.228 115.965 115.700 0.062 0.000 2.568 149 S HA 0.132 4.602 4.470 -0.000 0.000 0.282 149 S C -0.334 174.261 174.600 -0.008 0.000 1.338 149 S CA -0.587 57.612 58.200 -0.002 0.000 1.045 149 S CB 0.460 63.641 63.200 -0.031 0.000 0.873 149 S HN 0.230 nan 8.310 nan 0.000 0.516 150 F N 3.144 122.944 119.950 -0.250 0.000 2.411 150 F HA 0.561 5.088 4.527 -0.000 0.000 0.355 150 F C -0.706 174.879 175.800 -0.359 0.000 1.117 150 F CA -0.858 56.915 58.000 -0.377 0.000 1.139 150 F CB 0.713 39.441 39.000 -0.453 0.000 1.120 150 F HN 0.448 nan 8.300 nan 0.000 0.493 151 V N 6.869 126.156 119.914 -1.045 0.000 2.384 151 V HA 0.893 5.013 4.120 -0.000 0.000 0.287 151 V C 0.274 175.712 176.094 -1.092 0.000 1.020 151 V CA 0.180 62.028 62.300 -0.754 0.000 0.850 151 V CB 0.407 31.977 31.823 -0.421 0.000 0.987 151 V HN 1.219 nan 8.190 nan 0.000 0.436 152 G N 4.960 113.363 108.800 -0.662 0.000 2.260 152 G HA2 0.071 4.031 3.960 -0.000 0.000 0.250 152 G HA3 0.071 4.031 3.960 -0.000 0.000 0.250 152 G C -1.207 173.790 174.900 0.161 0.000 1.340 152 G CA -0.730 44.117 45.100 -0.421 0.000 1.056 152 G HN 0.578 nan 8.290 nan 0.000 0.471 153 E N -0.473 119.931 120.200 0.340 0.000 2.222 153 E HA 0.682 5.032 4.350 -0.000 0.000 0.267 153 E C -0.885 176.147 176.600 0.721 0.000 0.884 153 E CA -0.571 56.179 56.400 0.584 0.000 0.764 153 E CB 2.571 32.615 29.700 0.575 0.000 1.169 153 E HN 0.445 nan 8.360 nan 0.000 0.413 154 I N 1.783 122.744 120.570 0.652 0.000 2.498 154 I HA 0.557 4.726 4.170 -0.000 0.000 0.290 154 I C 0.114 176.360 176.117 0.215 0.000 1.032 154 I CA -0.487 61.059 61.300 0.411 0.000 1.073 154 I CB 2.092 40.215 38.000 0.204 0.000 1.251 154 I HN 0.585 nan 8.210 nan 0.000 0.426 155 G N 2.208 110.998 108.800 -0.018 0.000 2.733 155 G HA2 0.445 4.405 3.960 -0.000 0.000 0.288 155 G HA3 0.445 4.405 3.960 -0.000 0.000 0.288 155 G C -1.040 173.261 174.900 -0.998 0.000 1.373 155 G CA -0.473 44.258 45.100 -0.614 0.000 0.895 155 G HN 0.579 nan 8.290 nan 0.000 0.479 156 D N -0.659 118.697 120.400 -1.741 0.000 2.697 156 D HA -0.144 4.496 4.640 -0.000 0.000 0.235 156 D C 0.152 176.066 176.300 -0.643 0.000 1.167 156 D CA 0.472 53.885 54.000 -0.979 0.000 0.656 156 D CB -0.501 40.234 40.800 -0.108 0.000 1.025 156 D HN 0.229 nan 8.370 nan 0.000 0.419 157 L N 1.132 121.757 121.223 -0.997 0.000 2.278 157 L HA 0.318 4.658 4.340 -0.000 0.000 0.287 157 L C -0.640 175.994 176.870 -0.394 0.000 1.072 157 L CA -0.013 54.638 54.840 -0.315 0.000 0.819 157 L CB -0.214 41.794 42.059 -0.084 0.000 1.176 157 L HN 0.021 nan 8.230 nan 0.000 0.435 158 Y N 5.130 125.424 120.300 -0.011 0.000 2.512 158 Y HA 0.590 5.140 4.550 -0.000 0.000 0.348 158 Y C 0.085 175.716 175.900 -0.449 0.000 0.990 158 Y CA -0.699 57.219 58.100 -0.304 0.000 1.033 158 Y CB 2.214 40.360 38.460 -0.523 0.000 1.259 158 Y HN 0.521 nan 8.280 nan 0.000 0.461 159 M N 3.546 122.886 119.600 -0.433 0.000 2.224 159 M HA 0.371 4.851 4.480 -0.000 0.000 0.281 159 M C -2.083 174.080 176.300 -0.228 0.000 1.025 159 M CA -0.341 54.848 55.300 -0.185 0.000 0.954 159 M CB 1.732 34.349 32.600 0.028 0.000 1.639 159 M HN 0.707 nan 8.290 nan 0.000 0.461 160 W N 2.524 123.950 121.300 0.209 0.000 2.647 160 W HA 0.307 4.967 4.660 -0.000 0.000 0.353 160 W C 0.260 176.901 176.519 0.204 0.000 1.080 160 W CA -0.433 57.017 57.345 0.175 0.000 1.208 160 W CB 1.248 30.780 29.460 0.119 0.000 1.396 160 W HN 0.632 nan 8.180 nan 0.000 0.573 161 D N -0.124 120.511 120.400 0.393 0.000 2.561 161 D HA 0.045 4.685 4.640 -0.000 0.000 0.232 161 D C 0.050 176.501 176.300 0.251 0.000 1.198 161 D CA 0.024 54.210 54.000 0.310 0.000 0.826 161 D CB -0.158 40.779 40.800 0.228 0.000 0.992 161 D HN 0.170 nan 8.370 nan 0.000 0.490 162 S N -1.729 114.120 115.700 0.248 0.000 2.618 162 S HA 0.551 5.021 4.470 -0.000 0.000 0.277 162 S C -0.640 173.985 174.600 0.041 0.000 1.138 162 S CA -0.947 57.320 58.200 0.113 0.000 0.844 162 S CB 1.700 64.940 63.200 0.066 0.000 1.127 162 S HN -0.075 nan 8.310 nan 0.000 0.474 163 V N 2.355 122.241 119.914 -0.047 0.000 2.408 163 V HA 0.304 4.424 4.120 -0.000 0.000 0.267 163 V C -0.364 175.631 176.094 -0.164 0.000 1.047 163 V CA -0.517 61.715 62.300 -0.113 0.000 0.937 163 V CB 0.201 31.949 31.823 -0.125 0.000 0.999 163 V HN 0.716 nan 8.190 nan 0.000 0.472 164 L N 9.546 130.619 121.223 -0.251 0.000 2.380 164 L HA 0.381 4.721 4.340 -0.000 0.000 0.273 164 L C -1.607 175.077 176.870 -0.310 0.000 1.138 164 L CA -1.125 53.494 54.840 -0.367 0.000 0.832 164 L CB 0.389 42.097 42.059 -0.585 0.000 1.124 164 L HN 0.462 nan 8.230 nan 0.000 0.454 165 P HA 0.181 nan 4.420 nan 0.000 0.272 165 P C -2.299 174.791 177.300 -0.351 0.000 1.230 165 P CA -1.480 61.480 63.100 -0.233 0.000 0.788 165 P CB 0.134 31.730 31.700 -0.174 0.000 0.949 166 P HA -0.205 nan 4.420 nan 0.000 0.217 166 P C 1.181 178.243 177.300 -0.397 0.000 1.151 166 P CA 1.710 64.509 63.100 -0.502 0.000 0.849 166 P CB -0.037 31.580 31.700 -0.138 0.000 0.787 167 E N -0.924 119.127 120.200 -0.248 0.000 2.077 167 E HA -0.162 4.187 4.350 -0.000 0.000 0.193 167 E C 1.782 178.243 176.600 -0.231 0.000 0.989 167 E CA 1.112 57.397 56.400 -0.191 0.000 0.800 167 E CB -0.783 28.836 29.700 -0.135 0.000 0.746 167 E HN 0.260 nan 8.360 nan 0.000 0.452 168 N N 0.268 118.793 118.700 -0.292 0.000 2.270 168 N HA -0.053 4.687 4.740 -0.000 0.000 0.181 168 N C 1.556 176.833 175.510 -0.388 0.000 1.016 168 N CA 0.671 53.521 53.050 -0.333 0.000 0.870 168 N CB -0.003 38.244 38.487 -0.401 0.000 0.979 168 N HN 0.138 nan 8.380 nan 0.000 0.431 169 I N 0.619 120.897 120.570 -0.486 0.000 2.179 169 I HA -0.186 3.983 4.170 -0.000 0.000 0.242 169 I C 2.179 178.118 176.117 -0.297 0.000 1.088 169 I CA 0.727 61.722 61.300 -0.509 0.000 1.357 169 I CB -0.943 36.451 38.000 -1.009 0.000 1.051 169 I HN 0.092 nan 8.210 nan 0.000 0.409 170 L N 0.598 121.654 121.223 -0.278 0.000 2.042 170 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 170 L C 2.735 179.567 176.870 -0.062 0.000 1.076 170 L CA 1.537 56.317 54.840 -0.099 0.000 0.749 170 L CB -0.310 41.698 42.059 -0.085 0.000 0.893 170 L HN 0.144 nan 8.230 nan 0.000 0.432 171 S N -0.745 114.883 115.700 -0.121 0.000 2.368 171 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 171 S C 2.099 176.636 174.600 -0.106 0.000 1.030 171 S CA 1.116 59.250 58.200 -0.110 0.000 0.999 171 S CB -0.465 62.662 63.200 -0.122 0.000 0.844 171 S HN 0.583 nan 8.310 nan 0.000 0.459 172 A N 0.542 123.306 122.820 -0.093 0.000 1.933 172 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 172 A C 1.979 179.495 177.584 -0.114 0.000 1.175 172 A CA 1.586 53.614 52.037 -0.015 0.000 0.628 172 A CB -0.901 18.182 19.000 0.139 0.000 0.814 172 A HN 0.597 nan 8.150 nan 0.000 0.444 173 Y N 0.224 120.254 120.300 -0.449 0.000 2.242 173 Y HA -0.161 4.389 4.550 -0.000 0.000 0.291 173 Y C 2.299 177.974 175.900 -0.374 0.000 1.137 173 Y CA 2.202 59.817 58.100 -0.809 0.000 1.181 173 Y CB -0.479 37.651 38.460 -0.550 0.000 0.989 173 Y HN 0.370 nan 8.280 nan 0.000 0.527 174 Q N -0.119 119.464 119.800 -0.362 0.000 2.297 174 Q HA 0.132 4.472 4.340 -0.000 0.000 0.204 174 Q C 1.341 177.188 176.000 -0.254 0.000 0.962 174 Q CA 1.356 56.949 55.803 -0.351 0.000 0.879 174 Q CB -0.001 28.630 28.738 -0.179 0.000 0.947 174 Q HN 0.677 nan 8.270 nan 0.000 0.462 175 G N -0.623 108.066 108.800 -0.186 0.000 2.143 175 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.175 175 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.175 175 G C 0.048 174.909 174.900 -0.064 0.000 1.004 175 G CA 0.145 45.181 45.100 -0.106 0.000 0.671 175 G HN 0.310 nan 8.290 nan 0.000 0.512 176 T N -0.276 114.232 114.554 -0.077 0.000 3.504 176 T HA 0.602 4.952 4.350 -0.000 0.000 0.286 176 T C -2.597 172.056 174.700 -0.078 0.000 1.530 176 T CA -1.377 60.686 62.100 -0.062 0.000 1.652 176 T CB 2.224 71.059 68.868 -0.055 0.000 0.895 176 T HN 0.173 nan 8.240 nan 0.000 0.674 177 P HA 0.458 nan 4.420 nan 0.000 0.277 177 P C -0.222 177.047 177.300 -0.051 0.000 1.240 177 P CA -0.817 62.202 63.100 -0.135 0.000 0.798 177 P CB 0.760 32.183 31.700 -0.461 0.000 0.979 178 L N 4.453 125.723 121.223 0.079 0.000 2.397 178 L HA 0.278 4.618 4.340 -0.000 0.000 0.271 178 L C -1.903 175.167 176.870 0.333 0.000 1.148 178 L CA -1.429 53.508 54.840 0.161 0.000 0.825 178 L CB -0.395 41.724 42.059 0.100 0.000 1.117 178 L HN 0.311 nan 8.230 nan 0.000 0.456 179 P HA 0.014 nan 4.420 nan 0.000 0.261 179 P C -1.170 176.279 177.300 0.249 0.000 1.173 179 P CA 0.139 63.358 63.100 0.198 0.000 0.760 179 P CB 0.495 32.281 31.700 0.144 0.000 0.783 180 A N 3.324 126.156 122.820 0.020 0.000 2.317 180 A HA 0.350 4.670 4.320 -0.000 0.000 0.327 180 A C 0.956 178.497 177.584 -0.073 0.000 1.178 180 A CA -0.596 51.236 52.037 -0.341 0.000 0.817 180 A CB 0.421 18.883 19.000 -0.896 0.000 1.189 180 A HN 0.582 nan 8.150 nan 0.000 0.489 181 N N 2.264 120.972 118.700 0.013 0.000 2.416 181 N HA -0.022 4.718 4.740 -0.000 0.000 0.177 181 N C 0.905 176.458 175.510 0.073 0.000 1.036 181 N CA 1.127 54.223 53.050 0.077 0.000 0.901 181 N CB -0.247 38.316 38.487 0.126 0.000 0.976 181 N HN 0.628 nan 8.380 nan 0.000 0.444 182 I N -0.930 119.675 120.570 0.058 0.000 2.522 182 I HA 0.104 4.274 4.170 -0.000 0.000 0.240 182 I C -0.249 175.919 176.117 0.086 0.000 1.078 182 I CA 0.372 61.729 61.300 0.096 0.000 1.422 182 I CB 0.109 38.194 38.000 0.141 0.000 1.188 182 I HN 0.014 nan 8.210 nan 0.000 0.442 183 L N 1.148 122.395 121.223 0.041 0.000 2.409 183 L HA 0.462 4.802 4.340 -0.000 0.000 0.272 183 L C -1.072 175.799 176.870 0.001 0.000 0.980 183 L CA -0.203 54.677 54.840 0.066 0.000 0.826 183 L CB 1.359 43.499 42.059 0.136 0.000 1.268 183 L HN 0.039 nan 8.230 nan 0.000 0.407 184 D N 2.075 122.505 120.400 0.051 0.000 2.696 184 D HA 0.071 4.711 4.640 -0.000 0.000 0.251 184 D C 0.301 176.614 176.300 0.022 0.000 1.188 184 D CA -0.393 53.652 54.000 0.074 0.000 0.876 184 D CB 1.592 42.483 40.800 0.151 0.000 1.334 184 D HN 0.611 nan 8.370 nan 0.000 0.540 185 W N 3.089 124.073 121.300 -0.527 0.000 2.392 185 W HA -0.125 4.535 4.660 -0.000 0.000 0.279 185 W C 1.237 177.680 176.519 -0.126 0.000 1.225 185 W CA 0.678 57.766 57.345 -0.428 0.000 1.233 185 W CB 0.518 29.520 29.460 -0.764 0.000 1.122 185 W HN 0.582 nan 8.180 nan 0.000 0.561 186 Q N -0.539 119.338 119.800 0.128 0.000 2.432 186 Q HA 0.073 4.413 4.340 -0.000 0.000 0.205 186 Q C 0.449 176.471 176.000 0.037 0.000 0.945 186 Q CA 0.780 56.640 55.803 0.095 0.000 0.924 186 Q CB 0.238 29.094 28.738 0.197 0.000 1.016 186 Q HN 0.092 nan 8.270 nan 0.000 0.503 187 A N 0.501 123.348 122.820 0.045 0.000 3.474 187 A HA 0.308 4.628 4.320 -0.000 0.000 0.251 187 A C -1.344 176.312 177.584 0.121 0.000 1.062 187 A CA -0.520 51.563 52.037 0.077 0.000 0.945 187 A CB 0.178 19.227 19.000 0.083 0.000 1.296 187 A HN 0.183 nan 8.150 nan 0.000 0.592 188 L N 0.968 122.222 121.223 0.050 0.000 2.292 188 L HA 0.398 4.738 4.340 -0.000 0.000 0.284 188 L C 0.232 177.130 176.870 0.047 0.000 1.065 188 L CA -0.026 54.864 54.840 0.084 0.000 0.806 188 L CB 1.002 43.074 42.059 0.021 0.000 1.175 188 L HN 0.562 nan 8.230 nan 0.000 0.431 189 N N 3.951 122.617 118.700 -0.056 0.000 2.462 189 N HA 0.313 5.052 4.740 -0.000 0.000 0.242 189 N C -1.611 173.848 175.510 -0.086 0.000 1.010 189 N CA -0.467 52.389 53.050 -0.323 0.000 0.939 189 N CB 0.457 38.619 38.487 -0.543 0.000 1.127 189 N HN 0.545 nan 8.380 nan 0.000 0.509 190 Y N 0.405 120.635 120.300 -0.116 0.000 2.605 190 Y HA 0.593 5.143 4.550 -0.000 0.000 0.343 190 Y C -1.105 174.741 175.900 -0.090 0.000 1.036 190 Y CA -1.186 56.879 58.100 -0.058 0.000 1.065 190 Y CB 1.171 39.669 38.460 0.064 0.000 1.288 190 Y HN 0.201 nan 8.280 nan 0.000 0.481 191 E N 2.274 122.520 120.200 0.077 0.000 2.244 191 E HA 0.421 4.771 4.350 -0.000 0.000 0.260 191 E C -1.406 175.172 176.600 -0.037 0.000 0.884 191 E CA -0.593 55.797 56.400 -0.015 0.000 0.777 191 E CB 2.257 31.918 29.700 -0.066 0.000 1.197 191 E HN 0.615 nan 8.360 nan 0.000 0.416 192 I N 3.461 124.024 120.570 -0.012 0.000 2.441 192 I HA 0.171 4.341 4.170 -0.000 0.000 0.287 192 I C 0.102 176.110 176.117 -0.180 0.000 1.049 192 I CA -0.092 61.128 61.300 -0.134 0.000 1.381 192 I CB 0.328 38.293 38.000 -0.058 0.000 1.409 192 I HN 0.201 nan 8.210 nan 0.000 0.523 193 R N 5.138 125.447 120.500 -0.318 0.000 2.451 193 R HA 0.589 4.929 4.340 -0.000 0.000 0.307 193 R C 0.223 176.431 176.300 -0.154 0.000 0.965 193 R CA -0.223 55.702 56.100 -0.292 0.000 0.865 193 R CB 1.335 31.291 30.300 -0.573 0.000 1.174 193 R HN 0.928 nan 8.270 nan 0.000 0.455 194 G N 2.361 111.143 108.800 -0.028 0.000 2.512 194 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.240 194 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.240 194 G C -1.060 173.907 174.900 0.111 0.000 1.246 194 G CA -0.243 44.891 45.100 0.057 0.000 0.919 194 G HN 0.513 nan 8.290 nan 0.000 0.577 195 Y N 1.690 121.980 120.300 -0.016 0.000 2.636 195 Y HA 0.545 5.094 4.550 -0.000 0.000 0.341 195 Y C 0.326 176.189 175.900 -0.062 0.000 1.169 195 Y CA -0.881 57.203 58.100 -0.026 0.000 1.498 195 Y CB -0.143 38.316 38.460 -0.001 0.000 1.362 195 Y HN 0.559 nan 8.280 nan 0.000 0.494 196 V N 7.085 126.913 119.914 -0.142 0.000 2.577 196 V HA 0.412 4.532 4.120 -0.000 0.000 0.303 196 V C -0.471 175.469 176.094 -0.257 0.000 1.042 196 V CA -0.963 61.108 62.300 -0.383 0.000 0.872 196 V CB 1.954 33.471 31.823 -0.509 0.000 0.998 196 V HN 0.297 nan 8.190 nan 0.000 0.423 197 I N 5.092 125.492 120.570 -0.284 0.000 2.474 197 I HA 0.518 4.688 4.170 -0.000 0.000 0.294 197 I C -0.164 175.925 176.117 -0.046 0.000 1.005 197 I CA -0.662 60.566 61.300 -0.120 0.000 1.113 197 I CB 2.146 40.075 38.000 -0.117 0.000 1.289 197 I HN 0.479 nan 8.210 nan 0.000 0.436 198 I N 6.176 126.747 120.570 0.001 0.000 2.342 198 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 198 I C 0.303 176.416 176.117 -0.007 0.000 1.010 198 I CA -0.237 61.056 61.300 -0.012 0.000 1.308 198 I CB 0.579 38.551 38.000 -0.048 0.000 1.400 198 I HN 0.345 nan 8.210 nan 0.000 0.488 199 K N 6.500 126.904 120.400 0.007 0.000 2.482 199 K HA 0.539 4.859 4.320 -0.000 0.000 0.257 199 K C -2.685 173.928 176.600 0.022 0.000 0.969 199 K CA -1.950 54.353 56.287 0.026 0.000 0.842 199 K CB 2.160 34.694 32.500 0.057 0.000 1.359 199 K HN 0.082 nan 8.250 nan 0.000 0.441 200 P HA 0.037 nan 4.420 nan 0.000 0.267 200 P C -0.532 176.752 177.300 -0.026 0.000 1.200 200 P CA -0.422 62.674 63.100 -0.007 0.000 0.772 200 P CB 0.366 32.063 31.700 -0.004 0.000 0.855 201 L N 4.595 125.753 121.223 -0.109 0.000 2.315 201 L HA 0.180 4.520 4.340 -0.000 0.000 0.283 201 L C 0.686 177.385 176.870 -0.284 0.000 1.089 201 L CA 0.197 54.851 54.840 -0.311 0.000 0.833 201 L CB 0.423 42.211 42.059 -0.452 0.000 1.170 201 L HN 0.257 nan 8.230 nan 0.000 0.442 202 V N 2.677 122.443 119.914 -0.246 0.000 3.477 202 V HA 0.162 4.282 4.120 -0.000 0.000 0.297 202 V C 0.686 176.787 176.094 0.012 0.000 1.433 202 V CA 0.075 62.341 62.300 -0.056 0.000 1.052 202 V CB -0.233 31.639 31.823 0.081 0.000 0.895 202 V HN 0.948 nan 8.190 nan 0.000 0.438 203 W N -0.379 120.927 121.300 0.011 0.000 3.123 203 W HA 0.713 5.373 4.660 -0.000 0.000 0.383 203 W C -0.308 176.156 176.519 -0.091 0.000 1.102 203 W CA -0.460 56.844 57.345 -0.069 0.000 1.865 203 W CB -0.406 28.945 29.460 -0.181 0.000 1.111 203 W HN 0.072 nan 8.180 nan 0.000 0.621 204 V N 0.000 119.843 119.914 -0.119 0.000 2.409 204 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 204 V CA 0.000 62.249 62.300 -0.085 0.000 1.235 204 V CB 0.000 31.710 31.823 -0.189 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556