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 3pfi_1_B DATA FIRST_RESID 23 DATA SEQUENCE SNFDGYIGQE SIKKNLNVFI AAAKKRNECL DHILFSGPAG LGKTTLANII DATA SEQUENCE SYEXSANIKT TAAPXIEKSG DLAAILTNLS EGDILFIDEI HRLSPAIEEV DATA SEQUENCE LYPAXEDYXX XXXXXXXXXX XXXXXXXPKF TLIGATTRAG XLSNPLRDRF DATA SEQUENCE GXQFRLEFYK DSELALILQK AALKLNKTCE EKAALEIAKR SRSTPRIALR DATA SEQUENCE LLKRVRDFAD VNDEEIITEK RANEALNSLG VNELGFDAXD LRYLELLTAA DATA SEQUENCE KQKPIGLASI AAALSEDENT IEDVIEPYLL ANGYIERTAK GRIASAKSYS DATA SEQUENCE AL 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 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.395 174.600 -0.342 0.000 1.055 23 S CA 0.000 58.083 58.200 -0.195 0.000 1.107 23 S CB 0.000 63.135 63.200 -0.108 0.000 0.593 24 N N 0.300 118.797 118.700 -0.338 0.000 2.728 24 N HA 0.234 4.974 4.740 -0.000 0.000 0.221 24 N C -0.141 175.296 175.510 -0.123 0.000 1.412 24 N CA -0.741 52.068 53.050 -0.402 0.000 1.003 24 N CB -1.144 36.858 38.487 -0.808 0.000 1.525 24 N HN 0.622 nan 8.380 nan 0.000 0.552 25 F N -0.572 119.321 119.950 -0.095 0.000 2.700 25 F HA -0.369 4.158 4.527 -0.000 0.000 0.511 25 F C 1.304 177.128 175.800 0.039 0.000 0.534 25 F CA 1.814 59.791 58.000 -0.039 0.000 0.872 25 F CB -1.463 37.495 39.000 -0.071 0.000 1.625 25 F HN 0.218 nan 8.300 nan 0.000 0.264 26 D N -0.022 120.483 120.400 0.174 0.000 2.108 26 D HA -0.057 4.583 4.640 -0.000 0.000 0.190 26 D C 2.317 178.688 176.300 0.119 0.000 0.995 26 D CA 1.994 56.065 54.000 0.118 0.000 0.834 26 D CB -0.680 40.154 40.800 0.056 0.000 0.967 26 D HN 0.491 nan 8.370 nan 0.000 0.446 27 G N -1.403 107.461 108.800 0.106 0.000 4.044 27 G HA2 0.082 4.042 3.960 -0.000 0.000 0.297 27 G HA3 0.082 4.042 3.960 -0.000 0.000 0.297 27 G C -0.568 174.403 174.900 0.119 0.000 1.101 27 G CA -0.536 44.617 45.100 0.089 0.000 0.884 27 G HN 0.130 nan 8.290 nan 0.000 0.538 28 Y N 1.672 122.006 120.300 0.057 0.000 2.526 28 Y HA 0.367 4.917 4.550 -0.000 0.000 0.330 28 Y C -0.004 175.947 175.900 0.086 0.000 1.156 28 Y CA -0.575 57.563 58.100 0.064 0.000 1.419 28 Y CB 0.514 39.050 38.460 0.127 0.000 1.250 28 Y HN -0.025 nan 8.280 nan 0.000 0.540 29 I N 6.182 126.479 120.570 -0.455 0.000 2.412 29 I HA 0.529 4.699 4.170 -0.000 0.000 0.296 29 I C 0.693 176.638 176.117 -0.288 0.000 0.987 29 I CA -0.049 61.097 61.300 -0.257 0.000 1.180 29 I CB 0.554 38.461 38.000 -0.156 0.000 1.340 29 I HN 0.888 nan 8.210 nan 0.000 0.455 30 G N 5.755 114.537 108.800 -0.030 0.000 2.728 30 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.294 30 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.294 30 G C -0.345 174.583 174.900 0.047 0.000 1.342 30 G CA -0.670 44.437 45.100 0.012 0.000 0.866 30 G HN 0.625 nan 8.290 nan 0.000 0.534 31 Q N -1.019 118.731 119.800 -0.084 0.000 2.416 31 Q HA -0.187 4.153 4.340 -0.000 0.000 0.319 31 Q C 1.521 177.580 176.000 0.098 0.000 1.318 31 Q CA 1.673 57.492 55.803 0.027 0.000 0.915 31 Q CB -1.221 27.623 28.738 0.177 0.000 1.184 31 Q HN 0.838 nan 8.270 nan 0.000 0.444 32 E N -0.185 120.044 120.200 0.049 0.000 2.049 32 E HA -0.195 4.155 4.350 -0.000 0.000 0.198 32 E C 1.866 178.476 176.600 0.018 0.000 1.007 32 E CA 1.908 58.335 56.400 0.044 0.000 0.809 32 E CB -0.176 29.537 29.700 0.023 0.000 0.749 32 E HN 0.716 nan 8.360 nan 0.000 0.450 33 S N 0.805 116.517 115.700 0.020 0.000 2.368 33 S HA -0.086 4.384 4.470 -0.000 0.000 0.224 33 S C 2.278 176.884 174.600 0.010 0.000 1.029 33 S CA 0.842 59.057 58.200 0.025 0.000 0.988 33 S CB -0.630 62.607 63.200 0.061 0.000 0.838 33 S HN 0.180 nan 8.310 nan 0.000 0.462 34 I N 2.133 122.701 120.570 -0.004 0.000 2.208 34 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 34 I C 2.843 178.833 176.117 -0.213 0.000 1.097 34 I CA 1.733 62.931 61.300 -0.169 0.000 1.363 34 I CB -0.355 37.552 38.000 -0.155 0.000 1.051 34 I HN 0.400 nan 8.210 nan 0.000 0.413 35 K N 1.625 121.960 120.400 -0.108 0.000 2.057 35 K HA -0.253 4.067 4.320 -0.000 0.000 0.207 35 K C 2.240 178.640 176.600 -0.334 0.000 1.049 35 K CA 1.614 57.746 56.287 -0.258 0.000 0.931 35 K CB -0.053 32.393 32.500 -0.090 0.000 0.714 35 K HN 0.121 nan 8.250 nan 0.000 0.440 36 K N 0.378 120.663 120.400 -0.191 0.000 2.026 36 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 36 K C 1.804 178.261 176.600 -0.237 0.000 1.048 36 K CA 1.815 57.993 56.287 -0.181 0.000 0.929 36 K CB -0.048 32.393 32.500 -0.099 0.000 0.713 36 K HN 0.174 nan 8.250 nan 0.000 0.439 37 N N 0.915 119.493 118.700 -0.205 0.000 2.142 37 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 37 N C 1.934 177.134 175.510 -0.517 0.000 1.023 37 N CA 1.060 53.910 53.050 -0.333 0.000 0.852 37 N CB -0.258 38.286 38.487 0.095 0.000 0.998 37 N HN 0.196 nan 8.380 nan 0.000 0.424 38 L N 1.175 122.256 121.223 -0.237 0.000 2.046 38 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 38 L C 1.813 178.577 176.870 -0.175 0.000 1.077 38 L CA 0.911 55.703 54.840 -0.080 0.000 0.747 38 L CB -0.455 41.567 42.059 -0.063 0.000 0.896 38 L HN 0.128 nan 8.230 nan 0.000 0.432 39 N N -0.312 118.194 118.700 -0.325 0.000 2.149 39 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 39 N C 1.805 177.201 175.510 -0.189 0.000 1.019 39 N CA 1.270 54.159 53.050 -0.268 0.000 0.857 39 N CB -0.395 37.911 38.487 -0.301 0.000 0.997 39 N HN 0.153 nan 8.380 nan 0.000 0.426 40 V N 0.576 120.316 119.914 -0.289 0.000 2.323 40 V HA -0.147 3.973 4.120 -0.000 0.000 0.244 40 V C 1.821 177.838 176.094 -0.128 0.000 1.041 40 V CA 1.257 63.398 62.300 -0.265 0.000 1.025 40 V CB -0.622 30.950 31.823 -0.417 0.000 0.656 40 V HN 0.068 nan 8.190 nan 0.000 0.451 41 F N -0.101 119.871 119.950 0.036 0.000 2.186 41 F HA -0.021 4.506 4.527 -0.000 0.000 0.299 41 F C 2.177 178.002 175.800 0.043 0.000 1.090 41 F CA 0.800 58.831 58.000 0.051 0.000 1.307 41 F CB -0.995 38.062 39.000 0.095 0.000 1.019 41 F HN 0.077 nan 8.300 nan 0.000 0.489 42 I N -0.211 120.474 120.570 0.191 0.000 2.394 42 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 42 I C 2.559 178.725 176.117 0.082 0.000 1.136 42 I CA 1.037 62.417 61.300 0.132 0.000 1.425 42 I CB -0.682 37.385 38.000 0.111 0.000 1.079 42 I HN 0.103 nan 8.210 nan 0.000 0.425 43 A N 0.865 123.714 122.820 0.049 0.000 1.854 43 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 43 A C 2.574 180.184 177.584 0.043 0.000 1.192 43 A CA 1.617 53.671 52.037 0.028 0.000 0.611 43 A CB -0.848 18.150 19.000 -0.003 0.000 0.832 43 A HN 0.381 nan 8.150 nan 0.000 0.442 44 A N -0.027 122.833 122.820 0.065 0.000 1.908 44 A HA 0.127 4.447 4.320 -0.000 0.000 0.218 44 A C 2.515 180.136 177.584 0.062 0.000 1.181 44 A CA 2.281 54.360 52.037 0.070 0.000 0.627 44 A CB -1.107 17.959 19.000 0.110 0.000 0.818 44 A HN 1.058 nan 8.150 nan 0.000 0.445 45 A N -0.064 122.804 122.820 0.079 0.000 1.851 45 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 45 A C 2.131 179.736 177.584 0.035 0.000 1.195 45 A CA 1.953 54.023 52.037 0.054 0.000 0.622 45 A CB -0.537 18.505 19.000 0.070 0.000 0.831 45 A HN 0.538 nan 8.150 nan 0.000 0.444 46 K N -0.508 119.916 120.400 0.039 0.000 2.097 46 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 46 K C 2.156 178.766 176.600 0.018 0.000 1.049 46 K CA 1.435 57.738 56.287 0.026 0.000 0.933 46 K CB -0.152 32.364 32.500 0.027 0.000 0.717 46 K HN 0.515 nan 8.250 nan 0.000 0.442 47 K N 1.808 122.220 120.400 0.021 0.000 2.211 47 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 47 K C 1.321 177.927 176.600 0.010 0.000 1.047 47 K CA 1.302 57.598 56.287 0.015 0.000 0.935 47 K CB 0.111 32.621 32.500 0.017 0.000 0.728 47 K HN 0.139 nan 8.250 nan 0.000 0.452 48 R N -0.167 120.339 120.500 0.010 0.000 2.696 48 R HA 0.195 4.535 4.340 -0.000 0.000 0.355 48 R C -0.464 175.834 176.300 -0.003 0.000 1.138 48 R CA -0.301 55.800 56.100 0.002 0.000 1.059 48 R CB -0.307 29.994 30.300 0.001 0.000 1.380 48 R HN -0.040 nan 8.270 nan 0.000 0.578 49 N N 1.893 120.592 118.700 -0.000 0.000 2.699 49 N HA -0.208 4.532 4.740 -0.000 0.000 0.256 49 N C -1.220 174.284 175.510 -0.010 0.000 0.993 49 N CA 1.484 54.532 53.050 -0.004 0.000 0.759 49 N CB -0.710 37.773 38.487 -0.007 0.000 0.906 49 N HN 0.700 nan 8.380 nan 0.000 0.541 50 E N -1.132 119.063 120.200 -0.008 0.000 2.410 50 E HA 0.595 4.945 4.350 -0.000 0.000 0.269 50 E C -0.207 176.389 176.600 -0.006 0.000 0.937 50 E CA -1.013 55.375 56.400 -0.020 0.000 0.793 50 E CB 1.514 31.195 29.700 -0.032 0.000 1.314 50 E HN 0.392 nan 8.360 nan 0.000 0.447 51 C N 0.102 119.392 119.300 -0.016 0.000 2.366 51 C HA 0.623 5.083 4.460 -0.000 0.000 0.345 51 C C 0.528 175.511 174.990 -0.012 0.000 1.209 51 C CA -1.054 57.969 59.018 0.008 0.000 2.050 51 C CB -0.698 27.057 27.740 0.025 0.000 2.359 51 C HN 0.687 nan 8.230 nan 0.000 0.527 52 L N 2.927 124.164 121.223 0.023 0.000 2.536 52 L HA 0.083 4.423 4.340 -0.000 0.000 0.294 52 L C 0.909 177.728 176.870 -0.084 0.000 1.257 52 L CA 0.719 55.565 54.840 0.009 0.000 0.850 52 L CB 0.037 42.146 42.059 0.083 0.000 1.105 52 L HN 0.710 nan 8.230 nan 0.000 0.517 53 D N -0.342 119.973 120.400 -0.142 0.000 2.380 53 D HA 0.099 4.739 4.640 -0.000 0.000 0.254 53 D C 0.152 176.312 176.300 -0.232 0.000 1.288 53 D CA -0.178 53.647 54.000 -0.291 0.000 1.008 53 D CB 0.273 40.925 40.800 -0.247 0.000 1.099 53 D HN 0.319 nan 8.370 nan 0.000 0.537 54 H N -0.077 118.967 119.070 -0.042 0.000 2.732 54 H HA 0.289 4.845 4.556 -0.000 0.000 0.351 54 H C 0.083 175.514 175.328 0.173 0.000 1.090 54 H CA 0.331 56.413 56.048 0.058 0.000 1.431 54 H CB 0.345 30.050 29.762 -0.095 0.000 1.447 54 H HN 0.144 nan 8.280 nan 0.000 0.582 55 I N 2.894 123.668 120.570 0.340 0.000 2.646 55 I HA 0.177 4.346 4.170 -0.000 0.000 0.299 55 I C -0.610 175.356 176.117 -0.251 0.000 1.036 55 I CA -0.999 60.312 61.300 0.019 0.000 1.074 55 I CB 2.306 40.258 38.000 -0.079 0.000 1.258 55 I HN 0.171 nan 8.210 nan 0.000 0.430 56 L N 5.692 126.595 121.223 -0.532 0.000 2.372 56 L HA 0.573 4.913 4.340 -0.000 0.000 0.274 56 L C -1.606 175.014 176.870 -0.417 0.000 0.988 56 L CA 0.000 54.418 54.840 -0.704 0.000 0.833 56 L CB 1.057 42.596 42.059 -0.866 0.000 1.236 56 L HN 0.240 nan 8.230 nan 0.000 0.410 57 F N 3.231 123.147 119.950 -0.057 0.000 2.415 57 F HA 0.658 5.185 4.527 -0.000 0.000 0.348 57 F C 0.633 176.434 175.800 0.002 0.000 1.119 57 F CA -0.174 57.867 58.000 0.068 0.000 1.069 57 F CB 1.938 41.019 39.000 0.134 0.000 1.124 57 F HN 0.511 nan 8.300 nan 0.000 0.472 58 S N 2.255 118.086 115.700 0.218 0.000 2.536 58 S HA 0.934 5.404 4.470 -0.000 0.000 0.298 58 S C -0.439 174.218 174.600 0.094 0.000 1.083 58 S CA 0.009 58.271 58.200 0.102 0.000 0.995 58 S CB 1.517 64.744 63.200 0.045 0.000 1.058 58 S HN 1.248 nan 8.310 nan 0.000 0.488 59 G N 3.231 112.059 108.800 0.045 0.000 2.337 59 G HA2 0.297 4.257 3.960 -0.000 0.000 0.310 59 G HA3 0.297 4.257 3.960 -0.000 0.000 0.310 59 G C -3.654 171.233 174.900 -0.022 0.000 1.534 59 G CA -0.893 44.204 45.100 -0.006 0.000 0.982 59 G HN 0.606 nan 8.290 nan 0.000 0.672 60 P HA 0.402 nan 4.420 nan 0.000 0.268 60 P C 0.589 177.872 177.300 -0.027 0.000 1.208 60 P CA 0.615 63.700 63.100 -0.026 0.000 0.777 60 P CB 0.564 32.256 31.700 -0.014 0.000 0.875 61 A N 2.327 125.157 122.820 0.016 0.000 2.520 61 A HA 0.397 4.717 4.320 -0.000 0.000 0.235 61 A C 1.518 179.107 177.584 0.007 0.000 1.065 61 A CA 0.767 52.817 52.037 0.022 0.000 0.764 61 A CB -1.397 17.624 19.000 0.034 0.000 1.002 61 A HN 0.896 nan 8.150 nan 0.000 0.502 62 G N 0.553 109.356 108.800 0.006 0.000 2.159 62 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.256 62 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.256 62 G C 0.540 175.438 174.900 -0.004 0.000 0.977 62 G CA 0.549 45.646 45.100 -0.005 0.000 0.652 62 G HN 0.811 nan 8.290 nan 0.000 0.531 63 L N -0.242 120.985 121.223 0.007 0.000 2.509 63 L HA 0.433 4.773 4.340 -0.000 0.000 0.222 63 L C 1.989 178.943 176.870 0.140 0.000 1.123 63 L CA 1.015 55.911 54.840 0.093 0.000 0.856 63 L CB 0.131 42.183 42.059 -0.012 0.000 0.985 63 L HN 1.024 nan 8.230 nan 0.000 0.456 64 G N -0.145 108.676 108.800 0.034 0.000 2.157 64 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.118 64 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.118 64 G C 0.692 175.525 174.900 -0.113 0.000 1.032 64 G CA -0.117 44.986 45.100 0.004 0.000 0.697 64 G HN 0.192 nan 8.290 nan 0.000 0.495 65 K N -0.276 120.052 120.400 -0.121 0.000 2.026 65 K HA -0.049 4.271 4.320 -0.000 0.000 0.208 65 K C 2.492 178.956 176.600 -0.226 0.000 1.048 65 K CA 1.854 57.998 56.287 -0.238 0.000 0.929 65 K CB -0.260 32.269 32.500 0.048 0.000 0.713 65 K HN 0.267 nan 8.250 nan 0.000 0.439 66 T N 0.892 115.357 114.554 -0.148 0.000 2.833 66 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 66 T C 1.913 176.439 174.700 -0.290 0.000 1.054 66 T CA 1.637 63.533 62.100 -0.340 0.000 1.135 66 T CB -0.304 68.384 68.868 -0.301 0.000 0.869 66 T HN 0.280 nan 8.240 nan 0.000 0.466 67 T N 2.449 116.882 114.554 -0.201 0.000 2.708 67 T HA 0.050 4.399 4.350 -0.000 0.000 0.266 67 T C 1.993 176.550 174.700 -0.237 0.000 1.037 67 T CA 0.853 62.852 62.100 -0.167 0.000 1.146 67 T CB -0.474 68.356 68.868 -0.063 0.000 0.865 67 T HN 0.243 nan 8.240 nan 0.000 0.435 68 L N 0.806 121.846 121.223 -0.304 0.000 2.042 68 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 68 L C 3.053 179.798 176.870 -0.207 0.000 1.076 68 L CA 1.319 55.928 54.840 -0.385 0.000 0.749 68 L CB -0.703 41.010 42.059 -0.578 0.000 0.893 68 L HN 0.259 nan 8.230 nan 0.000 0.432 69 A N 0.171 122.905 122.820 -0.142 0.000 1.908 69 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 69 A C 2.052 179.631 177.584 -0.007 0.000 1.181 69 A CA 2.037 54.123 52.037 0.081 0.000 0.627 69 A CB -0.571 18.457 19.000 0.047 0.000 0.818 69 A HN 0.465 nan 8.150 nan 0.000 0.445 70 N N 0.122 118.748 118.700 -0.122 0.000 2.142 70 N HA -0.078 4.662 4.740 -0.000 0.000 0.186 70 N C 1.679 177.147 175.510 -0.070 0.000 1.023 70 N CA 1.484 54.478 53.050 -0.092 0.000 0.852 70 N CB -0.469 37.941 38.487 -0.129 0.000 0.998 70 N HN 0.571 nan 8.380 nan 0.000 0.424 71 I N 1.214 121.673 120.570 -0.186 0.000 2.208 71 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 71 I C 2.043 178.130 176.117 -0.051 0.000 1.097 71 I CA 0.943 62.080 61.300 -0.272 0.000 1.363 71 I CB -0.226 37.306 38.000 -0.779 0.000 1.051 71 I HN 0.052 nan 8.210 nan 0.000 0.413 72 I N -0.087 120.495 120.570 0.021 0.000 2.208 72 I HA -0.333 3.837 4.170 -0.000 0.000 0.245 72 I C 2.773 178.981 176.117 0.152 0.000 1.097 72 I CA 1.456 62.854 61.300 0.163 0.000 1.363 72 I CB -0.394 37.745 38.000 0.231 0.000 1.051 72 I HN 0.224 nan 8.210 nan 0.000 0.413 73 S N -0.033 115.742 115.700 0.124 0.000 2.383 73 S HA -0.269 4.201 4.470 -0.000 0.000 0.229 73 S C 2.107 176.775 174.600 0.114 0.000 1.030 73 S CA 1.454 59.722 58.200 0.113 0.000 1.002 73 S CB -0.365 62.888 63.200 0.089 0.000 0.829 73 S HN 0.527 nan 8.310 nan 0.000 0.467 74 Y N 1.819 122.124 120.300 0.008 0.000 2.243 74 Y HA 0.155 4.705 4.550 -0.000 0.000 0.293 74 Y C 1.261 177.182 175.900 0.036 0.000 1.124 74 Y CA 0.976 59.081 58.100 0.008 0.000 1.159 74 Y CB -0.242 38.204 38.460 -0.024 0.000 1.008 74 Y HN 0.188 nan 8.280 nan 0.000 0.527 78 A N 1.545 124.372 122.820 0.012 0.000 2.469 78 A HA 0.885 5.205 4.320 -0.000 0.000 0.299 78 A C -0.536 177.078 177.584 0.050 0.000 1.098 78 A CA -0.858 51.203 52.037 0.039 0.000 0.737 78 A CB 0.825 19.865 19.000 0.067 0.000 1.312 78 A HN 0.385 nan 8.150 nan 0.000 0.414 79 N N 0.144 118.875 118.700 0.052 0.000 2.444 79 N HA 0.416 5.155 4.740 -0.000 0.000 0.255 79 N C -0.790 174.765 175.510 0.074 0.000 1.255 79 N CA 0.066 53.147 53.050 0.052 0.000 0.933 79 N CB 1.202 39.714 38.487 0.042 0.000 1.143 79 N HN 0.660 nan 8.380 nan 0.000 0.453 80 I N 0.031 120.641 120.570 0.067 0.000 2.512 80 I HA 0.276 4.446 4.170 -0.000 0.000 0.287 80 I C -1.144 175.017 176.117 0.074 0.000 1.069 80 I CA -0.713 60.639 61.300 0.087 0.000 1.056 80 I CB 0.982 39.027 38.000 0.075 0.000 1.229 80 I HN 0.232 nan 8.210 nan 0.000 0.429 81 K N 5.703 126.162 120.400 0.098 0.000 2.307 81 K HA 0.494 4.814 4.320 -0.000 0.000 0.263 81 K C -0.826 175.855 176.600 0.135 0.000 0.973 81 K CA -0.623 55.714 56.287 0.083 0.000 0.846 81 K CB 2.065 34.597 32.500 0.054 0.000 1.100 81 K HN 0.487 nan 8.250 nan 0.000 0.438 82 T N 1.126 115.750 114.554 0.117 0.000 2.907 82 T HA 0.420 4.770 4.350 -0.000 0.000 0.284 82 T C -0.098 174.690 174.700 0.146 0.000 1.004 82 T CA -0.412 61.799 62.100 0.185 0.000 1.063 82 T CB 1.628 70.561 68.868 0.109 0.000 0.992 82 T HN 0.609 nan 8.240 nan 0.000 0.483 83 T N -0.053 114.610 114.554 0.182 0.000 2.677 83 T HA 0.671 5.021 4.350 -0.000 0.000 0.305 83 T C -2.033 172.723 174.700 0.093 0.000 1.569 83 T CA -0.281 61.880 62.100 0.102 0.000 0.984 83 T CB 1.040 69.942 68.868 0.057 0.000 1.629 83 T HN 0.921 nan 8.240 nan 0.000 0.494 84 A N 0.337 123.183 122.820 0.042 0.000 2.556 84 A HA 0.883 5.203 4.320 -0.000 0.000 0.294 84 A C 1.185 178.757 177.584 -0.019 0.000 1.091 84 A CA 0.149 52.194 52.037 0.014 0.000 0.704 84 A CB 0.864 19.878 19.000 0.024 0.000 1.300 84 A HN 1.492 nan 8.150 nan 0.000 0.406 85 A N 1.155 123.946 122.820 -0.048 0.000 1.873 85 A HA 0.109 4.429 4.320 -0.000 0.000 0.218 85 A C -0.676 176.877 177.584 -0.051 0.000 1.193 85 A CA 2.095 54.093 52.037 -0.064 0.000 0.629 85 A CB -1.719 17.218 19.000 -0.105 0.000 0.826 85 A HN 0.678 nan 8.150 nan 0.000 0.447 89 E N 2.496 122.683 120.200 -0.023 0.000 2.001 89 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 89 E C 0.797 177.383 176.600 -0.023 0.000 0.994 89 E CA 1.014 57.401 56.400 -0.022 0.000 0.815 89 E CB 0.500 30.190 29.700 -0.016 0.000 0.770 89 E HN 0.182 nan 8.360 nan 0.000 0.453 90 K N 0.044 120.431 120.400 -0.021 0.000 2.687 90 K HA 0.076 4.396 4.320 -0.000 0.000 0.249 90 K C -0.164 176.423 176.600 -0.022 0.000 0.994 90 K CA 0.558 56.832 56.287 -0.022 0.000 0.913 90 K CB 1.111 33.601 32.500 -0.017 0.000 1.202 90 K HN 0.340 nan 8.250 nan 0.000 0.460 91 S N 2.755 118.439 115.700 -0.027 0.000 4.159 91 S HA -0.376 4.094 4.470 -0.000 0.000 0.538 91 S C 1.679 176.264 174.600 -0.024 0.000 1.709 91 S CA 2.239 60.423 58.200 -0.026 0.000 4.084 91 S CB -2.258 60.930 63.200 -0.020 0.000 1.097 91 S HN 0.964 nan 8.310 nan 0.000 0.454 92 G N 2.512 111.301 108.800 -0.019 0.000 2.745 92 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.225 92 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.225 92 G C 0.892 175.780 174.900 -0.020 0.000 1.108 92 G CA 2.012 47.102 45.100 -0.017 0.000 0.749 92 G HN 0.864 nan 8.290 nan 0.000 0.625 93 D N -0.126 120.261 120.400 -0.022 0.000 2.084 93 D HA -0.067 4.573 4.640 -0.000 0.000 0.194 93 D C 2.335 178.618 176.300 -0.029 0.000 0.990 93 D CA 0.762 54.749 54.000 -0.023 0.000 0.826 93 D CB -0.590 40.197 40.800 -0.022 0.000 0.971 93 D HN 0.278 nan 8.370 nan 0.000 0.453 94 L N 0.866 122.068 121.223 -0.035 0.000 2.027 94 L HA 0.012 4.352 4.340 -0.000 0.000 0.206 94 L C 2.100 178.942 176.870 -0.046 0.000 1.074 94 L CA 1.676 56.489 54.840 -0.044 0.000 0.745 94 L CB -0.965 41.064 42.059 -0.051 0.000 0.898 94 L HN 0.010 nan 8.230 nan 0.000 0.433 95 A N -0.498 122.300 122.820 -0.038 0.000 1.948 95 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 95 A C 2.430 179.993 177.584 -0.035 0.000 1.177 95 A CA 2.025 54.042 52.037 -0.033 0.000 0.636 95 A CB -1.144 17.842 19.000 -0.023 0.000 0.815 95 A HN 0.586 nan 8.150 nan 0.000 0.449 96 A N -0.241 122.560 122.820 -0.032 0.000 1.898 96 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 96 A C 2.116 179.676 177.584 -0.040 0.000 1.181 96 A CA 1.385 53.404 52.037 -0.029 0.000 0.620 96 A CB -0.522 18.465 19.000 -0.022 0.000 0.819 96 A HN 0.497 nan 8.150 nan 0.000 0.442 97 I N -0.687 119.854 120.570 -0.048 0.000 2.226 97 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 97 I C 2.126 178.181 176.117 -0.103 0.000 1.100 97 I CA 0.949 62.212 61.300 -0.062 0.000 1.374 97 I CB -0.308 37.657 38.000 -0.057 0.000 1.057 97 I HN 0.223 nan 8.210 nan 0.000 0.413 98 L N 0.364 121.513 121.223 -0.124 0.000 2.093 98 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 98 L C 2.813 179.609 176.870 -0.124 0.000 1.085 98 L CA 2.193 56.920 54.840 -0.188 0.000 0.755 98 L CB -1.476 40.485 42.059 -0.163 0.000 0.904 98 L HN 0.387 nan 8.230 nan 0.000 0.435 99 T N -3.561 110.951 114.554 -0.069 0.000 2.833 99 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 99 T C 1.326 176.003 174.700 -0.037 0.000 1.054 99 T CA 1.451 63.528 62.100 -0.039 0.000 1.135 99 T CB -0.744 68.110 68.868 -0.024 0.000 0.869 99 T HN 0.414 nan 8.240 nan 0.000 0.466 100 N N 0.865 119.537 118.700 -0.046 0.000 2.389 100 N HA 0.375 5.115 4.740 -0.000 0.000 0.237 100 N C -0.205 175.279 175.510 -0.043 0.000 1.148 100 N CA -0.363 52.666 53.050 -0.035 0.000 0.854 100 N CB 0.049 38.519 38.487 -0.027 0.000 1.115 100 N HN 0.404 nan 8.380 nan 0.000 0.492 101 L N -0.161 121.024 121.223 -0.062 0.000 2.635 101 L HA 0.490 4.830 4.340 -0.000 0.000 0.250 101 L C 0.324 177.184 176.870 -0.016 0.000 1.117 101 L CA -0.704 54.096 54.840 -0.066 0.000 0.834 101 L CB 1.100 43.060 42.059 -0.165 0.000 1.544 101 L HN 0.048 nan 8.230 nan 0.000 0.511 102 S N -0.549 115.158 115.700 0.012 0.000 2.609 102 S HA 0.131 4.601 4.470 -0.000 0.000 0.250 102 S C -0.687 173.954 174.600 0.068 0.000 1.112 102 S CA -0.813 57.408 58.200 0.035 0.000 1.102 102 S CB 1.201 64.417 63.200 0.027 0.000 1.124 102 S HN 0.575 nan 8.310 nan 0.000 0.460 103 E N 1.990 122.239 120.200 0.081 0.000 3.661 103 E HA -0.084 4.266 4.350 -0.000 0.000 0.262 103 E C 1.286 177.937 176.600 0.084 0.000 0.817 103 E CA 2.278 58.735 56.400 0.096 0.000 0.977 103 E CB -0.818 28.909 29.700 0.046 0.000 0.854 103 E HN 1.619 nan 8.360 nan 0.000 0.566 104 G N 3.804 112.682 108.800 0.129 0.000 2.255 104 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.196 104 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.196 104 G C 0.189 175.170 174.900 0.135 0.000 0.998 104 G CA 0.087 45.249 45.100 0.105 0.000 0.656 104 G HN 0.641 nan 8.290 nan 0.000 0.490 105 D N 0.389 120.884 120.400 0.159 0.000 2.371 105 D HA 0.531 5.171 4.640 -0.000 0.000 0.242 105 D C 0.548 176.981 176.300 0.222 0.000 1.218 105 D CA -0.060 54.028 54.000 0.146 0.000 0.945 105 D CB 0.473 41.329 40.800 0.093 0.000 1.137 105 D HN 0.270 nan 8.370 nan 0.000 0.464 106 I N 2.172 122.859 120.570 0.195 0.000 2.418 106 I HA 0.176 4.346 4.170 -0.000 0.000 0.287 106 I C -0.770 175.492 176.117 0.242 0.000 1.008 106 I CA -1.054 60.399 61.300 0.256 0.000 1.104 106 I CB 1.778 39.916 38.000 0.230 0.000 1.264 106 I HN 0.173 nan 8.210 nan 0.000 0.438 107 L N 7.893 129.293 121.223 0.295 0.000 2.276 107 L HA 0.462 4.802 4.340 -0.000 0.000 0.286 107 L C -1.249 175.795 176.870 0.290 0.000 1.024 107 L CA -0.075 54.901 54.840 0.227 0.000 0.826 107 L CB 0.760 42.892 42.059 0.121 0.000 1.211 107 L HN 0.394 nan 8.230 nan 0.000 0.422 108 F N 6.506 126.538 119.950 0.136 0.000 2.391 108 F HA 0.595 5.122 4.527 -0.000 0.000 0.359 108 F C -0.484 175.379 175.800 0.106 0.000 1.122 108 F CA -0.479 57.606 58.000 0.141 0.000 1.120 108 F CB 0.572 39.647 39.000 0.125 0.000 1.142 108 F HN 0.360 nan 8.300 nan 0.000 0.483 109 I N 5.786 126.176 120.570 -0.299 0.000 2.355 109 I HA 0.217 4.387 4.170 -0.000 0.000 0.288 109 I C -0.679 175.216 176.117 -0.371 0.000 0.999 109 I CA -0.755 60.427 61.300 -0.197 0.000 1.163 109 I CB 1.362 39.314 38.000 -0.080 0.000 1.316 109 I HN 0.479 nan 8.210 nan 0.000 0.454 110 D N 5.048 125.342 120.400 -0.176 0.000 2.253 110 D HA 0.206 4.846 4.640 -0.000 0.000 0.249 110 D C 0.128 176.389 176.300 -0.065 0.000 1.049 110 D CA 0.137 54.079 54.000 -0.097 0.000 0.929 110 D CB 0.935 41.812 40.800 0.127 0.000 1.176 110 D HN 0.572 nan 8.370 nan 0.000 0.437 111 E N 0.867 121.041 120.200 -0.043 0.000 2.476 111 E HA -0.260 4.090 4.350 -0.000 0.000 0.251 111 E C 1.122 177.596 176.600 -0.209 0.000 1.130 111 E CA 0.077 56.404 56.400 -0.121 0.000 0.736 111 E CB -1.402 28.215 29.700 -0.139 0.000 1.298 111 E HN 0.532 nan 8.360 nan 0.000 0.400 112 I N 1.202 121.717 120.570 -0.092 0.000 2.423 112 I HA -0.282 3.887 4.170 -0.000 0.000 0.254 112 I C 2.415 178.506 176.117 -0.043 0.000 1.151 112 I CA 1.937 63.200 61.300 -0.062 0.000 1.421 112 I CB -0.145 37.846 38.000 -0.016 0.000 1.079 112 I HN 0.427 nan 8.210 nan 0.000 0.431 113 H N -0.328 118.733 119.070 -0.015 0.000 2.556 113 H HA -0.053 4.503 4.556 -0.000 0.000 0.268 113 H C 1.699 177.025 175.328 -0.003 0.000 0.996 113 H CA 0.267 56.314 56.048 -0.002 0.000 1.157 113 H CB -0.360 29.402 29.762 0.001 0.000 1.355 113 H HN 0.234 nan 8.280 nan 0.000 0.597 114 R N 0.830 121.082 120.500 -0.412 0.000 2.317 114 R HA 0.275 4.615 4.340 -0.000 0.000 0.208 114 R C 0.297 176.519 176.300 -0.129 0.000 0.914 114 R CA -0.084 55.844 56.100 -0.288 0.000 1.060 114 R CB -0.184 29.917 30.300 -0.330 0.000 1.015 114 R HN 0.232 nan 8.270 nan 0.000 0.498 115 L N 0.941 122.105 121.223 -0.098 0.000 2.436 115 L HA 0.196 4.536 4.340 -0.000 0.000 0.265 115 L C 0.631 177.471 176.870 -0.050 0.000 1.168 115 L CA -0.358 54.438 54.840 -0.073 0.000 0.815 115 L CB 1.048 43.057 42.059 -0.082 0.000 1.109 115 L HN 0.198 nan 8.230 nan 0.000 0.462 116 S N 0.982 116.653 115.700 -0.048 0.000 2.632 116 S HA 0.314 4.784 4.470 -0.000 0.000 0.267 116 S C -1.989 172.590 174.600 -0.036 0.000 1.276 116 S CA -1.210 56.971 58.200 -0.031 0.000 0.998 116 S CB 1.130 64.314 63.200 -0.027 0.000 0.953 116 S HN 0.399 nan 8.310 nan 0.000 0.547 117 P HA 0.024 nan 4.420 nan 0.000 0.220 117 P C 1.409 178.698 177.300 -0.018 0.000 1.148 117 P CA 1.521 64.620 63.100 -0.002 0.000 0.803 117 P CB -0.226 31.487 31.700 0.023 0.000 0.782 118 A N -0.245 122.561 122.820 -0.022 0.000 1.841 118 A HA -0.152 4.168 4.320 -0.000 0.000 0.214 118 A C 2.191 179.743 177.584 -0.054 0.000 1.195 118 A CA 1.424 53.446 52.037 -0.026 0.000 0.611 118 A CB -1.534 17.455 19.000 -0.020 0.000 0.835 118 A HN 0.092 nan 8.150 nan 0.000 0.443 119 I N -0.586 119.943 120.570 -0.067 0.000 2.394 119 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 119 I C 2.514 178.538 176.117 -0.156 0.000 1.136 119 I CA 1.608 62.853 61.300 -0.090 0.000 1.425 119 I CB -0.330 37.624 38.000 -0.077 0.000 1.079 119 I HN 0.546 nan 8.210 nan 0.000 0.425 120 E N 1.125 121.212 120.200 -0.189 0.000 2.150 120 E HA -0.289 4.061 4.350 -0.000 0.000 0.193 120 E C 1.991 178.239 176.600 -0.587 0.000 0.985 120 E CA 1.185 57.363 56.400 -0.369 0.000 0.814 120 E CB 0.154 29.690 29.700 -0.273 0.000 0.752 120 E HN 0.331 nan 8.360 nan 0.000 0.466 121 E N -0.090 119.960 120.200 -0.249 0.000 2.152 121 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 121 E C 1.767 178.328 176.600 -0.065 0.000 0.983 121 E CA 0.971 57.335 56.400 -0.060 0.000 0.818 121 E CB 0.047 29.774 29.700 0.044 0.000 0.758 121 E HN 0.149 nan 8.360 nan 0.000 0.467 122 V N 0.727 120.578 119.914 -0.105 0.000 3.217 122 V HA -0.080 4.040 4.120 -0.000 0.000 0.264 122 V C 1.996 178.027 176.094 -0.105 0.000 1.135 122 V CA 1.072 63.327 62.300 -0.074 0.000 1.142 122 V CB -0.197 31.589 31.823 -0.063 0.000 0.754 122 V HN 0.266 nan 8.190 nan 0.000 0.484 123 L N -1.247 119.853 121.223 -0.204 0.000 2.253 123 L HA 0.114 4.454 4.340 -0.000 0.000 0.205 123 L C 2.239 178.985 176.870 -0.206 0.000 1.078 123 L CA 1.571 56.280 54.840 -0.218 0.000 0.805 123 L CB -0.563 41.329 42.059 -0.279 0.000 0.963 123 L HN 0.267 nan 8.230 nan 0.000 0.459 124 Y N 0.676 120.897 120.300 -0.132 0.000 2.102 124 Y HA -0.192 4.358 4.550 -0.000 0.000 0.280 124 Y C -0.206 175.591 175.900 -0.172 0.000 1.178 124 Y CA 1.910 59.913 58.100 -0.162 0.000 1.146 124 Y CB -2.478 35.913 38.460 -0.114 0.000 0.968 124 Y HN 0.295 nan 8.280 nan 0.000 0.504 125 P HA -0.056 nan 4.420 nan 0.000 0.214 125 P C 0.712 177.943 177.300 -0.116 0.000 1.162 125 P CA 1.638 64.718 63.100 -0.033 0.000 0.874 125 P CB -0.304 31.393 31.700 -0.005 0.000 0.784 129 D N -0.395 119.858 120.400 -0.245 0.000 2.216 129 D HA 0.142 4.782 4.640 -0.000 0.000 0.208 129 D C -0.214 176.162 176.300 0.127 0.000 0.960 129 D CA 1.125 55.108 54.000 -0.027 0.000 0.861 129 D CB 0.133 40.929 40.800 -0.006 0.000 0.985 129 D HN 0.141 nan 8.370 nan 0.000 0.493 151 K N 3.038 123.374 120.400 -0.108 0.000 2.440 151 K HA 0.191 4.511 4.320 -0.000 0.000 0.275 151 K C -0.406 176.270 176.600 0.126 0.000 1.082 151 K CA 0.461 56.567 56.287 -0.301 0.000 1.135 151 K CB -0.032 32.214 32.500 -0.424 0.000 0.864 151 K HN 0.404 nan 8.250 nan 0.000 0.479 152 F N 0.138 120.197 119.950 0.182 0.000 2.706 152 F HA 0.548 5.075 4.527 -0.000 0.000 0.328 152 F C -1.081 174.849 175.800 0.216 0.000 1.123 152 F CA -1.105 57.003 58.000 0.179 0.000 0.978 152 F CB 1.368 40.484 39.000 0.194 0.000 1.404 152 F HN 0.132 nan 8.300 nan 0.000 0.497 153 T N 2.738 117.502 114.554 0.350 0.000 2.809 153 T HA 0.534 4.884 4.350 -0.000 0.000 0.284 153 T C -1.403 173.590 174.700 0.489 0.000 0.992 153 T CA -0.313 61.932 62.100 0.241 0.000 0.957 153 T CB 1.288 70.269 68.868 0.188 0.000 0.942 153 T HN 0.680 nan 8.240 nan 0.000 0.439 154 L N 5.037 126.596 121.223 0.560 0.000 2.275 154 L HA 0.637 4.977 4.340 -0.000 0.000 0.288 154 L C -0.995 176.125 176.870 0.417 0.000 1.046 154 L CA -0.474 54.652 54.840 0.476 0.000 0.805 154 L CB 0.507 42.708 42.059 0.236 0.000 1.193 154 L HN 0.625 nan 8.230 nan 0.000 0.426 155 I N 5.103 125.865 120.570 0.321 0.000 2.382 155 I HA 0.441 4.611 4.170 -0.000 0.000 0.285 155 I C 0.458 176.554 176.117 -0.036 0.000 1.007 155 I CA -0.516 60.918 61.300 0.223 0.000 1.142 155 I CB 1.562 39.808 38.000 0.411 0.000 1.289 155 I HN 0.738 nan 8.210 nan 0.000 0.453 156 G N 4.579 113.298 108.800 -0.135 0.000 2.371 156 G HA2 0.738 4.698 3.960 -0.000 0.000 0.326 156 G HA3 0.738 4.698 3.960 -0.000 0.000 0.326 156 G C -0.872 173.852 174.900 -0.294 0.000 1.127 156 G CA -0.391 44.537 45.100 -0.286 0.000 0.885 156 G HN 0.703 nan 8.290 nan 0.000 0.477 157 A N 1.205 123.858 122.820 -0.279 0.000 2.371 157 A HA 0.892 5.212 4.320 -0.000 0.000 0.311 157 A C -0.288 177.296 177.584 -0.001 0.000 1.068 157 A CA -0.656 51.335 52.037 -0.076 0.000 0.744 157 A CB 2.236 21.214 19.000 -0.036 0.000 1.239 157 A HN 1.072 nan 8.150 nan 0.000 0.435 158 T N -0.133 114.461 114.554 0.066 0.000 2.942 158 T HA 0.485 4.835 4.350 -0.000 0.000 0.327 158 T C 0.588 175.334 174.700 0.077 0.000 1.360 158 T CA 0.409 62.589 62.100 0.134 0.000 1.055 158 T CB 1.279 70.242 68.868 0.157 0.000 1.261 158 T HN 1.231 nan 8.240 nan 0.000 0.485 159 T N 1.021 115.622 114.554 0.078 0.000 3.086 159 T HA 0.337 4.687 4.350 -0.000 0.000 0.250 159 T C 0.470 175.135 174.700 -0.058 0.000 1.074 159 T CA -0.260 61.857 62.100 0.028 0.000 0.988 159 T CB 0.092 68.996 68.868 0.061 0.000 0.988 159 T HN 0.340 nan 8.240 nan 0.000 0.530 160 R N 0.875 121.255 120.500 -0.202 0.000 2.585 160 R HA 0.642 4.982 4.340 -0.000 0.000 0.278 160 R C 0.966 177.120 176.300 -0.244 0.000 1.663 160 R CA -0.086 55.841 56.100 -0.289 0.000 1.592 160 R CB 0.301 30.281 30.300 -0.534 0.000 1.200 160 R HN 0.277 nan 8.270 nan 0.000 0.611 161 A N 1.396 124.149 122.820 -0.111 0.000 1.908 161 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 161 A C 1.260 178.809 177.584 -0.059 0.000 1.181 161 A CA 1.652 53.649 52.037 -0.068 0.000 0.627 161 A CB -0.318 18.664 19.000 -0.029 0.000 0.818 161 A HN 0.538 nan 8.150 nan 0.000 0.445 165 S N 2.171 117.920 115.700 0.082 0.000 2.580 165 S HA 0.353 4.823 4.470 -0.000 0.000 0.274 165 S C 0.730 175.376 174.600 0.077 0.000 1.329 165 S CA -0.277 57.969 58.200 0.076 0.000 1.036 165 S CB 0.871 64.127 63.200 0.095 0.000 0.919 165 S HN 0.673 nan 8.310 nan 0.000 0.515 166 N N 2.823 121.553 118.700 0.050 0.000 2.069 166 N HA -0.010 4.730 4.740 -0.000 0.000 0.191 166 N C -1.089 174.444 175.510 0.038 0.000 1.031 166 N CA 1.148 54.220 53.050 0.037 0.000 0.852 166 N CB -2.054 36.441 38.487 0.015 0.000 1.018 166 N HN 0.524 nan 8.380 nan 0.000 0.423 167 P HA -0.133 nan 4.420 nan 0.000 0.216 167 P C 1.768 179.096 177.300 0.048 0.000 1.157 167 P CA 0.834 63.918 63.100 -0.026 0.000 0.880 167 P CB 0.028 31.695 31.700 -0.055 0.000 0.791 168 L N -0.547 120.806 121.223 0.215 0.000 2.044 168 L HA -0.014 4.326 4.340 -0.000 0.000 0.205 168 L C 2.561 179.584 176.870 0.256 0.000 1.075 168 L CA 1.678 56.712 54.840 0.323 0.000 0.747 168 L CB -1.125 41.119 42.059 0.307 0.000 0.903 168 L HN -0.245 nan 8.230 nan 0.000 0.435 169 R N -0.384 120.248 120.500 0.221 0.000 2.103 169 R HA -0.213 4.127 4.340 -0.000 0.000 0.242 169 R C 1.561 177.971 176.300 0.184 0.000 1.142 169 R CA 2.056 58.288 56.100 0.219 0.000 0.960 169 R CB -0.426 29.932 30.300 0.097 0.000 0.858 169 R HN 0.418 nan 8.270 nan 0.000 0.439 170 D N -0.144 120.310 120.400 0.089 0.000 2.378 170 D HA -0.097 4.543 4.640 -0.000 0.000 0.222 170 D C 1.357 177.663 176.300 0.010 0.000 0.980 170 D CA 0.846 54.866 54.000 0.032 0.000 0.907 170 D CB 0.017 40.813 40.800 -0.006 0.000 0.899 170 D HN 0.390 nan 8.370 nan 0.000 0.527 171 R N -0.648 119.854 120.500 0.004 0.000 2.300 171 R HA 0.122 4.462 4.340 -0.000 0.000 0.199 171 R C 0.122 176.329 176.300 -0.155 0.000 0.920 171 R CA -0.147 55.894 56.100 -0.100 0.000 1.046 171 R CB 0.237 30.446 30.300 -0.151 0.000 0.984 171 R HN 0.036 nan 8.270 nan 0.000 0.493 172 F N 1.696 121.633 119.950 -0.022 0.000 2.413 172 F HA 0.249 4.776 4.527 -0.000 0.000 0.359 172 F C 1.553 177.296 175.800 -0.096 0.000 1.122 172 F CA -0.493 57.489 58.000 -0.030 0.000 1.160 172 F CB 0.659 39.617 39.000 -0.071 0.000 1.146 172 F HN 0.022 nan 8.300 nan 0.000 0.514 176 F N 0.852 120.771 119.950 -0.051 0.000 2.529 176 F HA 0.531 5.058 4.527 -0.000 0.000 0.320 176 F C -0.018 175.845 175.800 0.106 0.000 1.118 176 F CA -0.732 57.308 58.000 0.068 0.000 0.915 176 F CB 1.736 40.838 39.000 0.171 0.000 1.161 176 F HN 0.201 nan 8.300 nan 0.000 0.445 177 R N 3.408 124.071 120.500 0.272 0.000 2.233 177 R HA 0.471 4.811 4.340 -0.000 0.000 0.334 177 R C -1.075 175.319 176.300 0.158 0.000 1.037 177 R CA -0.938 55.266 56.100 0.173 0.000 0.920 177 R CB 0.662 31.027 30.300 0.107 0.000 1.137 177 R HN 0.415 nan 8.270 nan 0.000 0.492 178 L N 2.235 123.546 121.223 0.146 0.000 2.529 178 L HA -0.050 4.290 4.340 -0.000 0.000 0.287 178 L C 0.775 177.615 176.870 -0.050 0.000 1.241 178 L CA 1.189 56.054 54.840 0.042 0.000 0.857 178 L CB 0.045 42.104 42.059 -0.000 0.000 1.113 178 L HN 0.499 nan 8.230 nan 0.000 0.504 179 E N 0.931 121.061 120.200 -0.116 0.000 2.281 179 E HA 0.436 4.786 4.350 -0.000 0.000 0.262 179 E C -0.948 175.522 176.600 -0.217 0.000 0.933 179 E CA -0.887 55.452 56.400 -0.102 0.000 0.809 179 E CB 1.209 30.893 29.700 -0.027 0.000 1.242 179 E HN 0.177 nan 8.360 nan 0.000 0.418 180 F N 0.835 120.777 119.950 -0.013 0.000 2.490 180 F HA 0.101 4.628 4.527 -0.000 0.000 0.336 180 F C 0.247 176.025 175.800 -0.036 0.000 1.178 180 F CA 0.234 58.279 58.000 0.075 0.000 1.301 180 F CB 0.282 39.387 39.000 0.175 0.000 1.175 180 F HN 0.347 nan 8.300 nan 0.000 0.593 181 Y N 1.364 121.813 120.300 0.247 0.000 2.320 181 Y HA 0.294 4.844 4.550 -0.000 0.000 0.324 181 Y C 0.402 176.376 175.900 0.123 0.000 1.190 181 Y CA -0.934 57.244 58.100 0.129 0.000 1.215 181 Y CB 0.614 39.115 38.460 0.069 0.000 1.221 181 Y HN 0.249 nan 8.280 nan 0.000 0.486 182 K N 1.647 122.169 120.400 0.203 0.000 2.202 182 K HA 0.015 4.335 4.320 -0.000 0.000 0.264 182 K C 0.377 177.049 176.600 0.120 0.000 1.010 182 K CA -0.004 56.358 56.287 0.125 0.000 0.940 182 K CB 0.824 33.367 32.500 0.071 0.000 0.983 182 K HN 0.742 nan 8.250 nan 0.000 0.475 183 D N 0.766 121.214 120.400 0.079 0.000 2.157 183 D HA -0.207 4.433 4.640 -0.000 0.000 0.191 183 D C 1.715 178.040 176.300 0.042 0.000 1.004 183 D CA 2.215 56.249 54.000 0.057 0.000 0.854 183 D CB -0.153 40.665 40.800 0.031 0.000 0.936 183 D HN 0.625 nan 8.370 nan 0.000 0.446 184 S N 0.300 116.022 115.700 0.036 0.000 2.382 184 S HA -0.191 4.279 4.470 -0.000 0.000 0.228 184 S C 1.845 176.462 174.600 0.029 0.000 1.027 184 S CA 1.115 59.329 58.200 0.025 0.000 0.991 184 S CB -0.429 62.783 63.200 0.020 0.000 0.823 184 S HN 0.347 nan 8.310 nan 0.000 0.469 185 E N 1.401 121.636 120.200 0.058 0.000 2.028 185 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 185 E C 2.187 178.800 176.600 0.021 0.000 0.988 185 E CA 1.305 57.747 56.400 0.070 0.000 0.799 185 E CB -0.404 29.399 29.700 0.171 0.000 0.755 185 E HN 0.455 nan 8.360 nan 0.000 0.447 186 L N 0.777 122.014 121.223 0.024 0.000 2.012 186 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 186 L C 2.649 179.491 176.870 -0.048 0.000 1.073 186 L CA 1.085 55.894 54.840 -0.052 0.000 0.748 186 L CB -0.581 41.466 42.059 -0.021 0.000 0.891 186 L HN 0.176 nan 8.230 nan 0.000 0.431 187 A N -0.052 122.757 122.820 -0.018 0.000 1.903 187 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 187 A C 2.198 179.765 177.584 -0.030 0.000 1.191 187 A CA 2.141 54.166 52.037 -0.021 0.000 0.638 187 A CB -0.861 18.134 19.000 -0.009 0.000 0.823 187 A HN 0.342 nan 8.150 nan 0.000 0.451 188 L N -0.140 121.066 121.223 -0.028 0.000 2.046 188 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 188 L C 2.278 179.117 176.870 -0.053 0.000 1.077 188 L CA 1.667 56.487 54.840 -0.033 0.000 0.747 188 L CB -0.460 41.585 42.059 -0.025 0.000 0.896 188 L HN 0.471 nan 8.230 nan 0.000 0.432 189 I N -1.317 119.206 120.570 -0.078 0.000 2.179 189 I HA -0.340 3.830 4.170 -0.000 0.000 0.242 189 I C 2.376 178.440 176.117 -0.088 0.000 1.088 189 I CA 1.274 62.508 61.300 -0.109 0.000 1.357 189 I CB -0.326 37.567 38.000 -0.177 0.000 1.051 189 I HN 0.250 nan 8.210 nan 0.000 0.409 190 L N 0.046 121.223 121.223 -0.076 0.000 1.989 190 L HA -0.275 4.065 4.340 -0.000 0.000 0.211 190 L C 2.703 179.547 176.870 -0.044 0.000 1.071 190 L CA 1.616 56.421 54.840 -0.058 0.000 0.749 190 L CB -0.737 41.294 42.059 -0.048 0.000 0.890 190 L HN 0.313 nan 8.230 nan 0.000 0.431 191 Q N -0.029 119.748 119.800 -0.038 0.000 2.112 191 Q HA -0.258 4.082 4.340 -0.000 0.000 0.206 191 Q C 2.253 178.235 176.000 -0.031 0.000 0.987 191 Q CA 1.674 57.460 55.803 -0.029 0.000 0.858 191 Q CB -0.103 28.620 28.738 -0.024 0.000 0.905 191 Q HN 0.460 nan 8.270 nan 0.000 0.420 192 K N 0.052 120.429 120.400 -0.038 0.000 2.057 192 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 192 K C 2.122 178.699 176.600 -0.039 0.000 1.050 192 K CA 1.040 57.304 56.287 -0.038 0.000 0.935 192 K CB -0.135 32.337 32.500 -0.046 0.000 0.715 192 K HN 0.142 nan 8.250 nan 0.000 0.439 193 A N 1.615 124.407 122.820 -0.046 0.000 1.902 193 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 193 A C 2.381 179.946 177.584 -0.031 0.000 1.181 193 A CA 1.751 53.763 52.037 -0.043 0.000 0.623 193 A CB -0.639 18.331 19.000 -0.050 0.000 0.818 193 A HN 0.323 nan 8.150 nan 0.000 0.443 194 A N -0.063 122.740 122.820 -0.028 0.000 1.908 194 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 194 A C 2.173 179.747 177.584 -0.017 0.000 1.181 194 A CA 1.608 53.633 52.037 -0.020 0.000 0.627 194 A CB -0.661 18.329 19.000 -0.018 0.000 0.818 194 A HN 0.491 nan 8.150 nan 0.000 0.445 195 L N -0.773 120.439 121.223 -0.019 0.000 2.012 195 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 195 L C 2.548 179.408 176.870 -0.016 0.000 1.073 195 L CA 1.908 56.738 54.840 -0.016 0.000 0.748 195 L CB -0.472 41.577 42.059 -0.017 0.000 0.891 195 L HN 0.380 nan 8.230 nan 0.000 0.431 196 K N 0.071 120.459 120.400 -0.020 0.000 2.209 196 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 196 K C 1.452 178.041 176.600 -0.018 0.000 1.048 196 K CA 0.886 57.161 56.287 -0.020 0.000 0.940 196 K CB -0.062 32.423 32.500 -0.025 0.000 0.729 196 K HN 0.330 nan 8.250 nan 0.000 0.451 197 L N 1.392 122.605 121.223 -0.017 0.000 2.737 197 L HA 0.082 4.422 4.340 -0.000 0.000 0.236 197 L C 0.064 176.928 176.870 -0.010 0.000 1.219 197 L CA -0.387 54.445 54.840 -0.013 0.000 1.021 197 L CB -0.689 41.362 42.059 -0.012 0.000 1.291 197 L HN 0.252 nan 8.230 nan 0.000 0.470 198 N N 2.168 120.862 118.700 -0.010 0.000 2.716 198 N HA -0.243 4.497 4.740 -0.000 0.000 0.250 198 N C -0.689 174.817 175.510 -0.006 0.000 1.033 198 N CA 1.090 54.136 53.050 -0.008 0.000 0.727 198 N CB -0.539 37.944 38.487 -0.008 0.000 0.950 198 N HN 0.458 nan 8.380 nan 0.000 0.541 199 K N -0.528 119.868 120.400 -0.006 0.000 2.542 199 K HA 0.306 4.626 4.320 -0.000 0.000 0.259 199 K C -0.967 175.630 176.600 -0.006 0.000 0.932 199 K CA -0.727 55.557 56.287 -0.004 0.000 0.820 199 K CB 1.455 33.955 32.500 -0.000 0.000 1.345 199 K HN -0.026 nan 8.250 nan 0.000 0.432 200 T N 1.198 115.750 114.554 -0.004 0.000 2.743 200 T HA 0.124 4.474 4.350 -0.000 0.000 0.293 200 T C -0.615 174.082 174.700 -0.006 0.000 0.945 200 T CA -0.189 61.907 62.100 -0.006 0.000 1.030 200 T CB 0.228 69.093 68.868 -0.004 0.000 0.912 200 T HN 0.521 nan 8.240 nan 0.000 0.483 201 C N 5.791 125.085 119.300 -0.009 0.000 2.251 201 C HA 0.343 4.803 4.460 -0.000 0.000 0.323 201 C C 0.722 175.706 174.990 -0.010 0.000 1.241 201 C CA -0.832 58.180 59.018 -0.010 0.000 1.601 201 C CB -1.201 26.530 27.740 -0.014 0.000 2.251 201 C HN 0.898 nan 8.230 nan 0.000 0.488 202 E N 2.722 122.917 120.200 -0.009 0.000 2.436 202 E HA -0.077 4.273 4.350 -0.000 0.000 0.262 202 E C 0.966 177.559 176.600 -0.011 0.000 1.063 202 E CA 0.342 56.736 56.400 -0.009 0.000 0.944 202 E CB 0.726 30.421 29.700 -0.008 0.000 0.950 202 E HN 0.827 nan 8.360 nan 0.000 0.444 203 E N 2.818 123.013 120.200 -0.010 0.000 2.038 203 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 203 E C 1.294 177.887 176.600 -0.011 0.000 1.000 203 E CA 1.578 57.972 56.400 -0.010 0.000 0.803 203 E CB 0.148 29.843 29.700 -0.008 0.000 0.750 203 E HN 0.353 nan 8.360 nan 0.000 0.448 204 K N -0.102 120.292 120.400 -0.011 0.000 2.152 204 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 204 K C 2.060 178.649 176.600 -0.017 0.000 1.048 204 K CA 1.066 57.345 56.287 -0.013 0.000 0.933 204 K CB -0.122 32.370 32.500 -0.012 0.000 0.721 204 K HN 0.160 nan 8.250 nan 0.000 0.447 205 A N 1.328 124.138 122.820 -0.017 0.000 1.929 205 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 205 A C 2.348 179.919 177.584 -0.022 0.000 1.176 205 A CA 1.463 53.487 52.037 -0.022 0.000 0.628 205 A CB -0.478 18.510 19.000 -0.019 0.000 0.816 205 A HN 0.302 nan 8.150 nan 0.000 0.444 206 A N -0.093 122.716 122.820 -0.019 0.000 1.873 206 A HA 0.014 4.334 4.320 -0.000 0.000 0.215 206 A C 2.158 179.731 177.584 -0.018 0.000 1.186 206 A CA 1.351 53.376 52.037 -0.020 0.000 0.616 206 A CB -0.606 18.382 19.000 -0.020 0.000 0.823 206 A HN 0.444 nan 8.150 nan 0.000 0.442 207 L N -0.781 120.434 121.223 -0.014 0.000 2.012 207 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 207 L C 2.712 179.574 176.870 -0.014 0.000 1.073 207 L CA 1.903 56.737 54.840 -0.009 0.000 0.748 207 L CB -0.539 41.516 42.059 -0.008 0.000 0.891 207 L HN 0.491 nan 8.230 nan 0.000 0.431 208 E N 0.912 121.099 120.200 -0.021 0.000 2.070 208 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 208 E C 2.009 178.590 176.600 -0.032 0.000 1.004 208 E CA 1.722 58.104 56.400 -0.029 0.000 0.805 208 E CB -0.278 29.401 29.700 -0.036 0.000 0.744 208 E HN 0.428 nan 8.360 nan 0.000 0.451 209 I N 0.229 120.780 120.570 -0.032 0.000 2.179 209 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 209 I C 2.427 178.530 176.117 -0.022 0.000 1.088 209 I CA 0.982 62.263 61.300 -0.032 0.000 1.357 209 I CB -0.539 37.442 38.000 -0.032 0.000 1.051 209 I HN 0.220 nan 8.210 nan 0.000 0.409 210 A N 1.020 123.832 122.820 -0.014 0.000 1.873 210 A HA -0.317 4.003 4.320 -0.000 0.000 0.218 210 A C 2.412 180.008 177.584 0.021 0.000 1.193 210 A CA 2.292 54.332 52.037 0.005 0.000 0.629 210 A CB -0.721 18.285 19.000 0.011 0.000 0.826 210 A HN 0.381 nan 8.150 nan 0.000 0.447 211 K N -0.359 120.045 120.400 0.008 0.000 2.044 211 K HA -0.196 4.124 4.320 -0.000 0.000 0.210 211 K C 1.883 178.474 176.600 -0.015 0.000 1.049 211 K CA 1.807 58.096 56.287 0.004 0.000 0.927 211 K CB -0.186 32.303 32.500 -0.019 0.000 0.713 211 K HN 0.505 nan 8.250 nan 0.000 0.443 212 R N 0.218 120.696 120.500 -0.037 0.000 2.310 212 R HA 0.037 4.377 4.340 -0.000 0.000 0.202 212 R C 1.355 177.627 176.300 -0.046 0.000 0.933 212 R CA 0.678 56.741 56.100 -0.061 0.000 1.054 212 R CB 0.313 30.573 30.300 -0.068 0.000 0.985 212 R HN 0.204 nan 8.270 nan 0.000 0.489 213 S N 0.748 116.438 115.700 -0.017 0.000 2.679 213 S HA 0.090 4.560 4.470 -0.000 0.000 0.233 213 S C 0.718 175.320 174.600 0.003 0.000 0.951 213 S CA -0.546 57.646 58.200 -0.014 0.000 0.973 213 S CB 0.003 63.197 63.200 -0.011 0.000 0.778 213 S HN 0.316 nan 8.310 nan 0.000 0.477 214 R N 1.362 121.854 120.500 -0.013 0.000 3.502 214 R HA -0.220 4.120 4.340 -0.000 0.000 0.266 214 R C -0.197 176.209 176.300 0.176 0.000 1.077 214 R CA 0.713 56.745 56.100 -0.113 0.000 0.718 214 R CB -2.589 27.468 30.300 -0.404 0.000 1.120 214 R HN 0.506 nan 8.270 nan 0.000 0.457 215 S N -1.995 113.888 115.700 0.304 0.000 3.473 215 S HA -0.191 4.279 4.470 -0.000 0.000 0.339 215 S C -0.169 174.702 174.600 0.453 0.000 1.148 215 S CA 1.614 60.063 58.200 0.415 0.000 0.969 215 S CB -0.796 62.740 63.200 0.561 0.000 0.936 215 S HN 0.602 nan 8.310 nan 0.000 0.530 216 T N 1.147 115.842 114.554 0.234 0.000 2.833 216 T HA 0.387 4.737 4.350 -0.000 0.000 0.297 216 T C -1.675 173.011 174.700 -0.024 0.000 1.015 216 T CA -1.553 60.631 62.100 0.140 0.000 0.963 216 T CB 1.921 70.868 68.868 0.132 0.000 0.955 216 T HN -0.204 nan 8.240 nan 0.000 0.449 217 P HA -0.240 nan 4.420 nan 0.000 0.219 217 P C 1.652 178.877 177.300 -0.126 0.000 1.158 217 P CA 1.217 64.175 63.100 -0.237 0.000 0.895 217 P CB 0.279 31.768 31.700 -0.351 0.000 0.792 218 R N -0.423 120.028 120.500 -0.081 0.000 2.073 218 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 218 R C 2.327 178.602 176.300 -0.042 0.000 1.134 218 R CA 1.582 57.649 56.100 -0.054 0.000 0.952 218 R CB -0.794 29.486 30.300 -0.034 0.000 0.850 218 R HN 0.136 nan 8.270 nan 0.000 0.433 219 I N 0.703 121.255 120.570 -0.031 0.000 2.179 219 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 219 I C 2.629 178.727 176.117 -0.032 0.000 1.088 219 I CA 1.244 62.529 61.300 -0.026 0.000 1.357 219 I CB -0.590 37.398 38.000 -0.020 0.000 1.051 219 I HN 0.330 nan 8.210 nan 0.000 0.409 220 A N 1.245 124.041 122.820 -0.041 0.000 1.859 220 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 220 A C 2.139 179.694 177.584 -0.048 0.000 1.198 220 A CA 1.811 53.820 52.037 -0.047 0.000 0.629 220 A CB -0.934 18.026 19.000 -0.067 0.000 0.830 220 A HN 0.295 nan 8.150 nan 0.000 0.446 221 L N -0.094 121.093 121.223 -0.060 0.000 2.012 221 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 221 L C 2.644 179.494 176.870 -0.034 0.000 1.073 221 L CA 2.382 57.190 54.840 -0.053 0.000 0.748 221 L CB -1.105 40.916 42.059 -0.063 0.000 0.891 221 L HN 0.610 nan 8.230 nan 0.000 0.431 222 R N -0.001 120.481 120.500 -0.029 0.000 2.083 222 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 222 R C 2.285 178.580 176.300 -0.008 0.000 1.137 222 R CA 1.667 57.757 56.100 -0.017 0.000 0.951 222 R CB -0.469 29.821 30.300 -0.016 0.000 0.851 222 R HN 0.341 nan 8.270 nan 0.000 0.434 223 L N 0.877 122.092 121.223 -0.013 0.000 2.141 223 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 223 L C 2.562 179.430 176.870 -0.002 0.000 1.094 223 L CA 0.444 55.279 54.840 -0.008 0.000 0.763 223 L CB -0.454 41.593 42.059 -0.021 0.000 0.908 223 L HN 0.268 nan 8.230 nan 0.000 0.437 224 L N 0.170 121.386 121.223 -0.011 0.000 2.042 224 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 224 L C 2.461 179.337 176.870 0.009 0.000 1.076 224 L CA 1.851 56.687 54.840 -0.007 0.000 0.749 224 L CB -0.486 41.561 42.059 -0.020 0.000 0.893 224 L HN 0.103 nan 8.230 nan 0.000 0.432 225 K N -1.134 119.271 120.400 0.008 0.000 2.148 225 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 225 K C 2.086 178.711 176.600 0.041 0.000 1.050 225 K CA 0.861 57.157 56.287 0.015 0.000 0.942 225 K CB -0.094 32.408 32.500 0.003 0.000 0.724 225 K HN 0.234 nan 8.250 nan 0.000 0.446 226 R N 0.528 121.063 120.500 0.058 0.000 2.092 226 R HA -0.042 4.298 4.340 -0.000 0.000 0.231 226 R C 2.254 178.680 176.300 0.210 0.000 1.119 226 R CA 0.827 56.998 56.100 0.119 0.000 0.970 226 R CB -0.817 29.551 30.300 0.114 0.000 0.864 226 R HN 0.062 nan 8.270 nan 0.000 0.440 227 V N 1.365 121.356 119.914 0.128 0.000 2.453 227 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 227 V C 2.634 178.812 176.094 0.140 0.000 1.048 227 V CA 1.630 64.007 62.300 0.129 0.000 1.049 227 V CB -0.600 31.240 31.823 0.028 0.000 0.672 227 V HN 0.286 nan 8.190 nan 0.000 0.457 228 R N 0.498 121.047 120.500 0.083 0.000 2.091 228 R HA -0.227 4.113 4.340 -0.000 0.000 0.238 228 R C 1.929 178.265 176.300 0.060 0.000 1.136 228 R CA 2.310 58.443 56.100 0.055 0.000 0.959 228 R CB -0.392 29.923 30.300 0.025 0.000 0.856 228 R HN 0.473 nan 8.270 nan 0.000 0.437 229 D N -0.098 120.340 120.400 0.063 0.000 2.117 229 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 229 D C 1.687 177.965 176.300 -0.037 0.000 0.987 229 D CA 1.248 55.243 54.000 -0.010 0.000 0.829 229 D CB -0.361 40.405 40.800 -0.057 0.000 0.961 229 D HN 0.227 nan 8.370 nan 0.000 0.460 230 F N 1.238 121.182 119.950 -0.011 0.000 2.216 230 F HA -0.102 4.425 4.527 -0.000 0.000 0.300 230 F C 2.406 178.200 175.800 -0.010 0.000 1.085 230 F CA 0.934 58.928 58.000 -0.010 0.000 1.326 230 F CB -0.368 38.625 39.000 -0.010 0.000 1.027 230 F HN -0.076 nan 8.300 nan 0.000 0.497 231 A N -0.102 122.809 122.820 0.152 0.000 1.873 231 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 231 A C 2.006 179.611 177.584 0.037 0.000 1.186 231 A CA 1.889 53.973 52.037 0.080 0.000 0.616 231 A CB -0.840 18.194 19.000 0.057 0.000 0.823 231 A HN 0.230 nan 8.150 nan 0.000 0.442 232 D N -0.103 120.306 120.400 0.015 0.000 2.116 232 D HA -0.138 4.502 4.640 -0.000 0.000 0.193 232 D C 1.965 178.252 176.300 -0.021 0.000 0.998 232 D CA 1.595 55.589 54.000 -0.009 0.000 0.836 232 D CB -0.545 40.240 40.800 -0.024 0.000 0.951 232 D HN 0.174 nan 8.370 nan 0.000 0.449 233 V N 0.903 120.791 119.914 -0.043 0.000 2.568 233 V HA -0.211 3.909 4.120 -0.000 0.000 0.253 233 V C 0.889 176.971 176.094 -0.019 0.000 1.072 233 V CA 1.512 63.779 62.300 -0.055 0.000 1.084 233 V CB -0.446 31.308 31.823 -0.114 0.000 0.676 233 V HN 0.159 nan 8.190 nan 0.000 0.469 234 N N -0.706 117.998 118.700 0.006 0.000 2.238 234 N HA 0.136 4.876 4.740 -0.000 0.000 0.222 234 N C -0.199 175.318 175.510 0.012 0.000 1.133 234 N CA 0.006 53.066 53.050 0.017 0.000 0.854 234 N CB 0.179 38.690 38.487 0.039 0.000 1.041 234 N HN 0.268 nan 8.380 nan 0.000 0.510 235 D N 0.479 120.882 120.400 0.004 0.000 2.751 235 D HA -0.194 4.446 4.640 -0.000 0.000 0.233 235 D C -0.720 175.584 176.300 0.007 0.000 1.149 235 D CA 0.999 55.000 54.000 0.002 0.000 0.682 235 D CB -1.395 39.405 40.800 0.000 0.000 1.068 235 D HN 0.507 nan 8.370 nan 0.000 0.429 236 E N -0.219 119.989 120.200 0.012 0.000 2.166 236 E HA 0.290 4.640 4.350 -0.000 0.000 0.275 236 E C 0.837 177.444 176.600 0.012 0.000 0.941 236 E CA -0.445 55.963 56.400 0.014 0.000 0.784 236 E CB 1.267 30.980 29.700 0.022 0.000 1.115 236 E HN 0.183 nan 8.360 nan 0.000 0.399 237 E N 2.014 122.218 120.200 0.007 0.000 2.340 237 E HA 0.092 4.442 4.350 -0.000 0.000 0.194 237 E C 0.170 176.773 176.600 0.005 0.000 0.996 237 E CA 0.356 56.759 56.400 0.005 0.000 0.869 237 E CB 0.451 30.152 29.700 0.001 0.000 0.835 237 E HN 0.452 nan 8.360 nan 0.000 0.493 238 I N 2.512 123.085 120.570 0.006 0.000 2.307 238 I HA 0.213 4.383 4.170 -0.000 0.000 0.289 238 I C -0.162 175.959 176.117 0.006 0.000 1.021 238 I CA -0.518 60.784 61.300 0.004 0.000 1.224 238 I CB 1.190 39.191 38.000 0.002 0.000 1.376 238 I HN -0.105 nan 8.210 nan 0.000 0.470 239 I N 6.654 127.227 120.570 0.005 0.000 2.347 239 I HA 0.072 4.242 4.170 -0.000 0.000 0.294 239 I C 0.978 177.094 176.117 -0.002 0.000 1.090 239 I CA 0.008 61.312 61.300 0.006 0.000 1.314 239 I CB 0.423 38.425 38.000 0.004 0.000 1.423 239 I HN 0.628 nan 8.210 nan 0.000 0.503 240 T N 0.754 115.307 114.554 -0.002 0.000 2.881 240 T HA 0.203 4.553 4.350 -0.000 0.000 0.278 240 T C 0.943 175.632 174.700 -0.017 0.000 0.982 240 T CA -0.703 61.392 62.100 -0.008 0.000 0.989 240 T CB 2.035 70.900 68.868 -0.005 0.000 1.058 240 T HN 0.658 nan 8.240 nan 0.000 0.529 241 E N 0.539 120.727 120.200 -0.019 0.000 2.077 241 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 241 E C 1.888 178.466 176.600 -0.036 0.000 0.989 241 E CA 1.106 57.490 56.400 -0.027 0.000 0.800 241 E CB -0.064 29.622 29.700 -0.023 0.000 0.746 241 E HN 0.666 nan 8.360 nan 0.000 0.452 242 K N 0.154 120.537 120.400 -0.028 0.000 2.020 242 K HA -0.220 4.100 4.320 -0.000 0.000 0.212 242 K C 2.374 178.945 176.600 -0.048 0.000 1.050 242 K CA 1.579 57.847 56.287 -0.032 0.000 0.929 242 K CB -0.212 32.277 32.500 -0.019 0.000 0.714 242 K HN -0.065 nan 8.250 nan 0.000 0.443 243 R N 1.057 121.536 120.500 -0.036 0.000 2.096 243 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 243 R C 1.988 178.225 176.300 -0.105 0.000 1.127 243 R CA 1.663 57.737 56.100 -0.043 0.000 0.968 243 R CB -0.672 29.631 30.300 0.004 0.000 0.861 243 R HN 0.263 nan 8.270 nan 0.000 0.440 244 A N 0.322 123.093 122.820 -0.083 0.000 1.858 244 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 244 A C 1.926 179.423 177.584 -0.146 0.000 1.190 244 A CA 1.966 53.941 52.037 -0.103 0.000 0.617 244 A CB -0.878 18.083 19.000 -0.065 0.000 0.827 244 A HN 0.598 nan 8.150 nan 0.000 0.443 245 N N -0.613 118.018 118.700 -0.115 0.000 2.069 245 N HA -0.217 4.523 4.740 -0.000 0.000 0.191 245 N C 1.900 177.308 175.510 -0.170 0.000 1.031 245 N CA 1.482 54.461 53.050 -0.117 0.000 0.852 245 N CB -0.224 38.215 38.487 -0.080 0.000 1.018 245 N HN 0.732 nan 8.380 nan 0.000 0.423 246 E N 0.764 120.849 120.200 -0.193 0.000 2.070 246 E HA -0.275 4.075 4.350 -0.000 0.000 0.197 246 E C 1.929 178.235 176.600 -0.491 0.000 1.004 246 E CA 1.357 57.605 56.400 -0.254 0.000 0.805 246 E CB -0.084 29.495 29.700 -0.201 0.000 0.744 246 E HN 0.423 nan 8.360 nan 0.000 0.451 247 A N 1.216 123.598 122.820 -0.729 0.000 1.845 247 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 247 A C 2.165 179.484 177.584 -0.442 0.000 1.195 247 A CA 1.373 52.781 52.037 -1.048 0.000 0.616 247 A CB -0.723 17.791 19.000 -0.810 0.000 0.832 247 A HN 0.317 nan 8.150 nan 0.000 0.443 248 L N 0.629 121.694 121.223 -0.263 0.000 2.043 248 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 248 L C 2.092 178.889 176.870 -0.121 0.000 1.075 248 L CA 1.916 56.668 54.840 -0.146 0.000 0.752 248 L CB -1.990 40.003 42.059 -0.110 0.000 0.891 248 L HN 0.434 nan 8.230 nan 0.000 0.432 249 N N -0.836 117.782 118.700 -0.136 0.000 2.171 249 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 249 N C 2.129 177.595 175.510 -0.073 0.000 1.021 249 N CA 1.354 54.350 53.050 -0.091 0.000 0.854 249 N CB -0.234 38.203 38.487 -0.084 0.000 0.994 249 N HN 0.228 nan 8.380 nan 0.000 0.426 250 S N 0.752 116.389 115.700 -0.105 0.000 2.368 250 S HA 0.047 4.517 4.470 -0.000 0.000 0.225 250 S C 1.844 176.451 174.600 0.012 0.000 1.030 250 S CA 0.630 58.812 58.200 -0.029 0.000 0.999 250 S CB -0.177 63.025 63.200 0.004 0.000 0.844 250 S HN 0.224 nan 8.310 nan 0.000 0.459 251 L N 0.587 121.805 121.223 -0.008 0.000 2.465 251 L HA 0.154 4.494 4.340 -0.000 0.000 0.224 251 L C 1.716 178.587 176.870 0.001 0.000 1.145 251 L CA 0.561 55.413 54.840 0.019 0.000 0.834 251 L CB -0.582 41.488 42.059 0.017 0.000 0.944 251 L HN 0.598 nan 8.230 nan 0.000 0.451 252 G N 0.207 108.998 108.800 -0.016 0.000 2.160 252 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 252 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 252 G C 0.171 175.059 174.900 -0.020 0.000 1.022 252 G CA 0.077 45.169 45.100 -0.015 0.000 0.741 252 G HN 0.104 nan 8.290 nan 0.000 0.508 253 V N 1.040 120.935 119.914 -0.032 0.000 2.572 253 V HA 0.223 4.343 4.120 -0.000 0.000 0.291 253 V C 1.216 177.283 176.094 -0.045 0.000 1.039 253 V CA -0.655 61.623 62.300 -0.037 0.000 1.055 253 V CB 1.266 33.062 31.823 -0.046 0.000 0.969 253 V HN 0.522 nan 8.190 nan 0.000 0.482 254 N N 3.046 121.720 118.700 -0.043 0.000 2.407 254 N HA -0.077 4.663 4.740 -0.000 0.000 0.250 254 N C 1.122 176.575 175.510 -0.096 0.000 1.236 254 N CA 0.201 53.218 53.050 -0.054 0.000 0.879 254 N CB 0.980 39.445 38.487 -0.037 0.000 1.088 254 N HN 0.816 nan 8.380 nan 0.000 0.450 255 E N 3.007 123.149 120.200 -0.096 0.000 2.118 255 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 255 E C 0.988 177.483 176.600 -0.175 0.000 0.992 255 E CA 1.530 57.865 56.400 -0.108 0.000 0.804 255 E CB -0.078 29.576 29.700 -0.077 0.000 0.741 255 E HN 0.722 nan 8.360 nan 0.000 0.458 256 L N -1.328 119.699 121.223 -0.328 0.000 2.728 256 L HA 0.366 4.706 4.340 -0.000 0.000 0.238 256 L C 1.083 177.591 176.870 -0.603 0.000 1.143 256 L CA 0.110 54.616 54.840 -0.558 0.000 0.937 256 L CB 0.342 41.792 42.059 -1.015 0.000 1.225 256 L HN 0.336 nan 8.230 nan 0.000 0.507 257 G N 0.248 108.844 108.800 -0.340 0.000 2.198 257 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 257 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 257 G C -0.048 174.785 174.900 -0.112 0.000 1.025 257 G CA -0.161 44.824 45.100 -0.191 0.000 0.769 257 G HN 0.124 nan 8.290 nan 0.000 0.507 258 F N 0.768 120.695 119.950 -0.038 0.000 2.371 258 F HA 0.540 5.067 4.527 -0.000 0.000 0.329 258 F C 0.947 176.710 175.800 -0.062 0.000 1.107 258 F CA -1.619 56.350 58.000 -0.052 0.000 1.137 258 F CB 0.674 39.640 39.000 -0.057 0.000 1.214 258 F HN 0.001 nan 8.300 nan 0.000 0.536 259 D N -0.058 120.431 120.400 0.149 0.000 2.511 259 D HA 0.528 5.168 4.640 -0.000 0.000 0.276 259 D C 0.088 176.413 176.300 0.042 0.000 1.220 259 D CA -0.323 53.708 54.000 0.052 0.000 1.077 259 D CB 0.624 41.429 40.800 0.009 0.000 1.126 259 D HN 0.544 nan 8.370 nan 0.000 0.583 263 L N 0.945 122.045 121.223 -0.206 0.000 2.068 263 L HA 0.097 4.437 4.340 -0.000 0.000 0.204 263 L C 2.520 179.328 176.870 -0.102 0.000 1.076 263 L CA 0.936 55.671 54.840 -0.175 0.000 0.753 263 L CB -0.229 41.794 42.059 -0.060 0.000 0.910 263 L HN -0.098 nan 8.230 nan 0.000 0.439 264 R N -0.702 119.771 120.500 -0.045 0.000 2.073 264 R HA -0.227 4.113 4.340 -0.000 0.000 0.234 264 R C 2.320 178.607 176.300 -0.022 0.000 1.134 264 R CA 1.852 57.937 56.100 -0.025 0.000 0.952 264 R CB -0.747 29.552 30.300 -0.002 0.000 0.850 264 R HN 0.240 nan 8.270 nan 0.000 0.433 265 Y N 1.756 121.985 120.300 -0.119 0.000 2.114 265 Y HA -0.251 4.299 4.550 -0.000 0.000 0.282 265 Y C 2.068 177.884 175.900 -0.141 0.000 1.165 265 Y CA 1.692 59.723 58.100 -0.116 0.000 1.148 265 Y CB -0.268 38.120 38.460 -0.121 0.000 0.972 265 Y HN -0.035 nan 8.280 nan 0.000 0.504 266 L N -0.189 121.004 121.223 -0.049 0.000 2.141 266 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 266 L C 2.280 179.042 176.870 -0.180 0.000 1.094 266 L CA 1.490 56.235 54.840 -0.157 0.000 0.763 266 L CB -0.460 41.443 42.059 -0.261 0.000 0.908 266 L HN 0.290 nan 8.230 nan 0.000 0.437 267 E N -0.201 119.915 120.200 -0.140 0.000 2.150 267 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 267 E C 2.138 178.671 176.600 -0.112 0.000 0.985 267 E CA 0.615 56.952 56.400 -0.106 0.000 0.814 267 E CB 0.008 29.666 29.700 -0.071 0.000 0.752 267 E HN 0.306 nan 8.360 nan 0.000 0.466 268 L N 0.765 121.897 121.223 -0.151 0.000 2.005 268 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 268 L C 2.039 178.800 176.870 -0.183 0.000 1.072 268 L CA 1.511 56.252 54.840 -0.165 0.000 0.744 268 L CB -0.450 41.480 42.059 -0.214 0.000 0.895 268 L HN 0.164 nan 8.230 nan 0.000 0.433 269 L N -0.042 121.021 121.223 -0.267 0.000 2.072 269 L HA -0.141 4.199 4.340 -0.000 0.000 0.205 269 L C 2.841 179.645 176.870 -0.110 0.000 1.079 269 L CA 2.061 56.774 54.840 -0.213 0.000 0.752 269 L CB -1.452 40.441 42.059 -0.276 0.000 0.906 269 L HN 0.407 nan 8.230 nan 0.000 0.436 270 T N -2.973 111.489 114.554 -0.153 0.000 2.746 270 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 270 T C 1.964 176.713 174.700 0.081 0.000 1.039 270 T CA 1.080 63.096 62.100 -0.139 0.000 1.142 270 T CB -0.762 67.949 68.868 -0.261 0.000 0.866 270 T HN 0.235 nan 8.240 nan 0.000 0.444 271 A N 1.904 124.732 122.820 0.013 0.000 2.024 271 A HA 0.326 4.646 4.320 -0.000 0.000 0.220 271 A C 2.602 180.210 177.584 0.040 0.000 1.164 271 A CA 1.590 53.646 52.037 0.032 0.000 0.643 271 A CB -1.198 17.798 19.000 -0.007 0.000 0.806 271 A HN 0.824 nan 8.150 nan 0.000 0.451 272 A N -0.799 122.038 122.820 0.028 0.000 2.235 272 A HA 0.181 4.501 4.320 -0.000 0.000 0.208 272 A C 1.024 178.642 177.584 0.057 0.000 1.172 272 A CA 0.689 52.740 52.037 0.024 0.000 0.786 272 A CB -0.612 18.383 19.000 -0.009 0.000 0.804 272 A HN 0.510 nan 8.150 nan 0.000 0.479 273 K N -0.476 119.993 120.400 0.116 0.000 3.100 273 K HA -0.288 4.032 4.320 -0.000 0.000 0.261 273 K C -0.089 176.540 176.600 0.049 0.000 0.920 273 K CA 0.838 57.171 56.287 0.077 0.000 0.683 273 K CB -1.740 30.760 32.500 -0.000 0.000 1.349 273 K HN 0.774 nan 8.250 nan 0.000 0.473 274 Q N -2.319 117.552 119.800 0.117 0.000 2.489 274 Q HA -0.238 4.102 4.340 -0.000 0.000 0.259 274 Q C -0.176 175.845 176.000 0.035 0.000 0.934 274 Q CA 1.304 57.156 55.803 0.081 0.000 1.131 274 Q CB -0.804 27.972 28.738 0.062 0.000 1.472 274 Q HN 0.513 nan 8.270 nan 0.000 0.560 275 K N 1.835 122.249 120.400 0.024 0.000 2.267 275 K HA 0.310 4.630 4.320 -0.000 0.000 0.282 275 K C -2.431 174.173 176.600 0.006 0.000 1.078 275 K CA -1.947 54.346 56.287 0.010 0.000 0.903 275 K CB 0.813 33.315 32.500 0.003 0.000 1.111 275 K HN -0.207 nan 8.250 nan 0.000 0.475 276 P HA -0.094 nan 4.420 nan 0.000 0.263 276 P C -0.780 176.518 177.300 -0.003 0.000 1.175 276 P CA 0.252 63.355 63.100 0.006 0.000 0.761 276 P CB 0.336 32.042 31.700 0.010 0.000 0.794 277 I N 2.198 122.761 120.570 -0.011 0.000 2.509 277 I HA 0.407 4.577 4.170 -0.000 0.000 0.293 277 I C 1.047 177.161 176.117 -0.004 0.000 1.020 277 I CA -0.514 60.775 61.300 -0.019 0.000 1.088 277 I CB 1.457 39.427 38.000 -0.050 0.000 1.267 277 I HN 0.371 nan 8.210 nan 0.000 0.430 278 G N 4.189 112.990 108.800 0.002 0.000 2.557 278 G HA2 0.498 4.458 3.960 -0.000 0.000 0.292 278 G HA3 0.498 4.458 3.960 -0.000 0.000 0.292 278 G C 0.883 175.796 174.900 0.022 0.000 1.237 278 G CA -0.510 44.599 45.100 0.015 0.000 0.978 278 G HN 0.603 nan 8.290 nan 0.000 0.498 279 L N 0.322 121.566 121.223 0.034 0.000 2.017 279 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 279 L C 3.375 180.265 176.870 0.034 0.000 1.073 279 L CA 1.538 56.406 54.840 0.046 0.000 0.745 279 L CB -0.477 41.609 42.059 0.046 0.000 0.894 279 L HN 0.638 nan 8.230 nan 0.000 0.432 280 A N -0.342 122.492 122.820 0.024 0.000 1.903 280 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 280 A C 2.477 180.069 177.584 0.014 0.000 1.191 280 A CA 2.558 54.605 52.037 0.018 0.000 0.638 280 A CB -0.821 18.187 19.000 0.013 0.000 0.823 280 A HN 0.449 nan 8.150 nan 0.000 0.451 281 S N -0.277 115.428 115.700 0.008 0.000 2.356 281 S HA -0.095 4.375 4.470 -0.000 0.000 0.223 281 S C 1.834 176.432 174.600 -0.003 0.000 1.032 281 S CA 1.484 59.683 58.200 -0.002 0.000 1.005 281 S CB -0.522 62.672 63.200 -0.011 0.000 0.867 281 S HN 0.540 nan 8.310 nan 0.000 0.449 282 I N 1.864 122.435 120.570 0.002 0.000 2.286 282 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 282 I C 2.710 178.854 176.117 0.044 0.000 1.115 282 I CA 1.059 62.365 61.300 0.010 0.000 1.392 282 I CB -0.533 37.495 38.000 0.047 0.000 1.065 282 I HN 0.265 nan 8.210 nan 0.000 0.418 283 A N 0.789 123.636 122.820 0.045 0.000 1.933 283 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 283 A C 2.529 180.131 177.584 0.029 0.000 1.175 283 A CA 1.922 53.985 52.037 0.043 0.000 0.628 283 A CB -0.693 18.328 19.000 0.035 0.000 0.814 283 A HN 0.440 nan 8.150 nan 0.000 0.444 284 A N -0.274 122.558 122.820 0.019 0.000 1.872 284 A HA 0.276 4.596 4.320 -0.000 0.000 0.214 284 A C 2.511 180.101 177.584 0.009 0.000 1.187 284 A CA 1.765 53.809 52.037 0.012 0.000 0.614 284 A CB -1.055 17.949 19.000 0.007 0.000 0.826 284 A HN 1.043 nan 8.150 nan 0.000 0.442 285 A N -0.740 122.082 122.820 0.004 0.000 1.940 285 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 285 A C 1.644 179.231 177.584 0.005 0.000 1.176 285 A CA 1.732 53.767 52.037 -0.004 0.000 0.631 285 A CB -0.379 18.608 19.000 -0.022 0.000 0.814 285 A HN 0.411 nan 8.150 nan 0.000 0.446 286 L N -0.378 120.858 121.223 0.022 0.000 2.667 286 L HA 0.224 4.564 4.340 -0.000 0.000 0.232 286 L C 0.762 177.649 176.870 0.028 0.000 1.138 286 L CA 0.497 55.357 54.840 0.033 0.000 0.921 286 L CB -0.387 41.713 42.059 0.069 0.000 1.180 286 L HN 0.234 nan 8.230 nan 0.000 0.487 287 S N 0.703 116.416 115.700 0.022 0.000 3.447 287 S HA -0.214 4.256 4.470 -0.000 0.000 0.371 287 S C 0.363 174.976 174.600 0.022 0.000 0.951 287 S CA 0.764 58.975 58.200 0.019 0.000 1.269 287 S CB -1.101 62.108 63.200 0.014 0.000 0.919 287 S HN 0.574 nan 8.310 nan 0.000 0.516 288 E N 0.453 120.669 120.200 0.028 0.000 2.367 288 E HA 0.545 4.895 4.350 -0.000 0.000 0.273 288 E C -0.742 175.874 176.600 0.027 0.000 0.903 288 E CA -0.851 55.566 56.400 0.028 0.000 0.764 288 E CB 1.188 30.909 29.700 0.034 0.000 1.252 288 E HN 0.140 nan 8.360 nan 0.000 0.446 289 D N 1.463 121.876 120.400 0.023 0.000 2.372 289 D HA 0.026 4.666 4.640 -0.000 0.000 0.243 289 D C 0.637 176.952 176.300 0.024 0.000 1.121 289 D CA 0.418 54.431 54.000 0.021 0.000 0.898 289 D CB 0.985 41.795 40.800 0.018 0.000 1.202 289 D HN 0.514 nan 8.370 nan 0.000 0.428 290 E N 1.492 121.706 120.200 0.024 0.000 2.051 290 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 290 E C 1.616 178.228 176.600 0.021 0.000 0.991 290 E CA 1.054 57.470 56.400 0.027 0.000 0.799 290 E CB -0.118 29.598 29.700 0.026 0.000 0.748 290 E HN 0.560 nan 8.360 nan 0.000 0.449 291 N N 0.843 119.551 118.700 0.014 0.000 2.137 291 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 291 N C 1.609 177.121 175.510 0.004 0.000 1.017 291 N CA 1.919 54.973 53.050 0.006 0.000 0.859 291 N CB -1.078 37.408 38.487 -0.001 0.000 1.002 291 N HN -0.000 nan 8.380 nan 0.000 0.428 292 T N 1.130 115.688 114.554 0.007 0.000 2.867 292 T HA 0.117 4.467 4.350 -0.000 0.000 0.268 292 T C 1.976 176.673 174.700 -0.005 0.000 1.057 292 T CA 0.833 62.935 62.100 0.004 0.000 1.136 292 T CB -0.149 68.724 68.868 0.008 0.000 0.874 292 T HN 0.219 nan 8.240 nan 0.000 0.466 293 I N 0.890 121.459 120.570 -0.002 0.000 2.133 293 I HA -0.136 4.034 4.170 -0.000 0.000 0.238 293 I C 2.664 178.761 176.117 -0.033 0.000 1.074 293 I CA 1.481 62.767 61.300 -0.024 0.000 1.342 293 I CB -0.298 37.720 38.000 0.030 0.000 1.053 293 I HN 0.278 nan 8.210 nan 0.000 0.404 294 E N 0.057 120.259 120.200 0.002 0.000 2.112 294 E HA -0.207 4.143 4.350 -0.000 0.000 0.190 294 E C 1.504 178.117 176.600 0.022 0.000 0.979 294 E CA 0.871 57.279 56.400 0.013 0.000 0.814 294 E CB 0.026 29.741 29.700 0.025 0.000 0.762 294 E HN 0.350 nan 8.360 nan 0.000 0.460 295 D N -0.401 120.009 120.400 0.016 0.000 2.305 295 D HA -0.033 4.607 4.640 -0.000 0.000 0.206 295 D C 1.446 177.771 176.300 0.042 0.000 0.974 295 D CA 0.539 54.552 54.000 0.021 0.000 0.871 295 D CB 0.829 41.626 40.800 -0.005 0.000 0.947 295 D HN -0.001 nan 8.370 nan 0.000 0.516 296 V N -0.262 119.673 119.914 0.034 0.000 3.251 296 V HA 0.155 4.275 4.120 -0.000 0.000 0.239 296 V C 2.190 178.312 176.094 0.046 0.000 1.332 296 V CA -0.036 62.297 62.300 0.054 0.000 1.224 296 V CB 0.720 32.562 31.823 0.031 0.000 1.004 296 V HN 0.020 nan 8.190 nan 0.000 0.464 297 I N 0.264 120.819 120.570 -0.026 0.000 2.385 297 I HA -0.032 4.138 4.170 -0.000 0.000 0.244 297 I C 2.403 178.429 176.117 -0.151 0.000 1.089 297 I CA 1.206 62.443 61.300 -0.105 0.000 1.410 297 I CB -0.098 37.775 38.000 -0.212 0.000 1.117 297 I HN 0.273 nan 8.210 nan 0.000 0.429 298 E N 1.031 121.120 120.200 -0.184 0.000 2.106 298 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 298 E C -0.684 175.897 176.600 -0.032 0.000 0.984 298 E CA 1.088 57.388 56.400 -0.167 0.000 0.806 298 E CB -1.041 28.595 29.700 -0.107 0.000 0.750 298 E HN 0.383 nan 8.360 nan 0.000 0.458 299 P HA -0.243 nan 4.420 nan 0.000 0.217 299 P C 1.201 178.537 177.300 0.059 0.000 1.162 299 P CA 1.346 64.561 63.100 0.191 0.000 0.901 299 P CB -0.166 31.763 31.700 0.383 0.000 0.793 300 Y N 0.118 120.233 120.300 -0.309 0.000 2.200 300 Y HA -0.135 4.415 4.550 -0.000 0.000 0.290 300 Y C 2.067 177.780 175.900 -0.311 0.000 1.137 300 Y CA 1.374 58.985 58.100 -0.816 0.000 1.163 300 Y CB -1.057 36.994 38.460 -0.682 0.000 0.988 300 Y HN -0.204 nan 8.280 nan 0.000 0.518 301 L N -0.545 120.540 121.223 -0.230 0.000 2.093 301 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 301 L C 2.411 179.236 176.870 -0.076 0.000 1.085 301 L CA 1.035 55.782 54.840 -0.154 0.000 0.755 301 L CB -0.613 41.386 42.059 -0.100 0.000 0.904 301 L HN 0.298 nan 8.230 nan 0.000 0.435 302 L N -0.289 120.890 121.223 -0.072 0.000 2.005 302 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 302 L C 2.958 179.791 176.870 -0.062 0.000 1.072 302 L CA 1.168 55.990 54.840 -0.029 0.000 0.744 302 L CB -0.738 41.329 42.059 0.014 0.000 0.895 302 L HN 0.220 nan 8.230 nan 0.000 0.433 303 A N 0.428 123.196 122.820 -0.087 0.000 1.927 303 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 303 A C 1.675 179.183 177.584 -0.127 0.000 1.185 303 A CA 2.306 54.305 52.037 -0.064 0.000 0.639 303 A CB -0.672 18.311 19.000 -0.028 0.000 0.820 303 A HN 0.492 nan 8.150 nan 0.000 0.451 304 N N -0.628 117.931 118.700 -0.236 0.000 2.313 304 N HA 0.305 5.045 4.740 -0.000 0.000 0.207 304 N C 0.893 176.169 175.510 -0.389 0.000 1.141 304 N CA 0.882 53.771 53.050 -0.268 0.000 0.830 304 N CB 0.096 38.427 38.487 -0.259 0.000 1.008 304 N HN 0.642 nan 8.380 nan 0.000 0.481 305 G N 0.084 108.741 108.800 -0.239 0.000 2.249 305 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.273 305 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.273 305 G C 0.443 175.190 174.900 -0.255 0.000 1.036 305 G CA 0.416 45.387 45.100 -0.215 0.000 0.824 305 G HN 0.422 nan 8.290 nan 0.000 0.504 306 Y N -0.356 119.901 120.300 -0.073 0.000 2.448 306 Y HA 0.362 4.912 4.550 -0.000 0.000 0.289 306 Y C 1.948 177.823 175.900 -0.041 0.000 1.114 306 Y CA 1.076 59.143 58.100 -0.056 0.000 1.235 306 Y CB 0.247 38.666 38.460 -0.068 0.000 1.045 306 Y HN 0.668 nan 8.280 nan 0.000 0.554 307 I N -2.878 117.759 120.570 0.111 0.000 3.174 307 I HA 0.640 4.810 4.170 -0.000 0.000 0.313 307 I C -1.295 174.860 176.117 0.063 0.000 1.155 307 I CA -1.160 60.197 61.300 0.097 0.000 0.977 307 I CB 2.905 41.003 38.000 0.164 0.000 1.248 307 I HN -0.246 nan 8.210 nan 0.000 0.453 308 E N 2.026 122.264 120.200 0.064 0.000 2.314 308 E HA 0.493 4.843 4.350 -0.000 0.000 0.272 308 E C -1.421 175.211 176.600 0.054 0.000 0.884 308 E CA -1.088 55.342 56.400 0.049 0.000 0.753 308 E CB 2.312 32.037 29.700 0.040 0.000 1.213 308 E HN 0.369 nan 8.360 nan 0.000 0.432 309 R N 1.779 122.307 120.500 0.047 0.000 2.229 309 R HA 0.353 4.693 4.340 -0.000 0.000 0.328 309 R C -0.112 176.209 176.300 0.036 0.000 1.009 309 R CA -0.209 55.918 56.100 0.046 0.000 0.864 309 R CB 1.083 31.409 30.300 0.044 0.000 1.085 309 R HN 0.726 nan 8.270 nan 0.000 0.453 310 T N -2.163 112.411 114.554 0.033 0.000 2.926 310 T HA 0.483 4.833 4.350 -0.000 0.000 0.289 310 T C 1.239 175.953 174.700 0.023 0.000 1.054 310 T CA -0.355 61.761 62.100 0.026 0.000 1.015 310 T CB 1.944 70.826 68.868 0.024 0.000 1.167 310 T HN 0.368 nan 8.240 nan 0.000 0.526 311 A N 0.725 123.556 122.820 0.019 0.000 1.940 311 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 311 A C 2.048 179.641 177.584 0.016 0.000 1.176 311 A CA 1.414 53.461 52.037 0.017 0.000 0.631 311 A CB -0.793 18.216 19.000 0.014 0.000 0.814 311 A HN 0.865 nan 8.150 nan 0.000 0.446 312 K N -1.459 118.950 120.400 0.015 0.000 2.393 312 K HA 0.355 4.675 4.320 -0.000 0.000 0.193 312 K C 0.821 177.429 176.600 0.014 0.000 1.026 312 K CA 0.419 56.714 56.287 0.013 0.000 1.064 312 K CB 0.257 32.763 32.500 0.010 0.000 0.833 312 K HN 0.577 nan 8.250 nan 0.000 0.521 313 G N 0.674 109.485 108.800 0.019 0.000 2.339 313 G HA2 0.040 4.000 3.960 -0.000 0.000 0.275 313 G HA3 0.040 4.000 3.960 -0.000 0.000 0.275 313 G C -1.794 173.123 174.900 0.028 0.000 1.323 313 G CA -1.127 43.986 45.100 0.021 0.000 0.927 313 G HN -0.026 nan 8.290 nan 0.000 0.486 314 R N -0.417 120.100 120.500 0.027 0.000 2.598 314 R HA 0.836 5.176 4.340 -0.000 0.000 0.279 314 R C 0.288 176.599 176.300 0.018 0.000 0.984 314 R CA -0.431 55.692 56.100 0.038 0.000 0.999 314 R CB 1.351 31.692 30.300 0.067 0.000 1.114 314 R HN 0.918 nan 8.270 nan 0.000 0.493 315 I N -2.122 118.467 120.570 0.032 0.000 2.802 315 I HA 0.762 4.932 4.170 -0.000 0.000 0.298 315 I C -0.726 175.418 176.117 0.045 0.000 1.176 315 I CA -1.525 59.797 61.300 0.037 0.000 1.025 315 I CB 2.554 40.587 38.000 0.056 0.000 1.243 315 I HN 0.598 nan 8.210 nan 0.000 0.424 316 A N 3.648 126.491 122.820 0.038 0.000 2.409 316 A HA 0.549 4.869 4.320 -0.000 0.000 0.262 316 A C 0.584 178.220 177.584 0.087 0.000 1.113 316 A CA 0.012 52.040 52.037 -0.014 0.000 0.790 316 A CB 0.021 18.893 19.000 -0.213 0.000 1.046 316 A HN 0.953 nan 8.150 nan 0.000 0.496 317 S N 2.081 117.816 115.700 0.059 0.000 2.608 317 S HA 0.443 4.913 4.470 -0.000 0.000 0.261 317 S C 1.380 176.089 174.600 0.182 0.000 1.314 317 S CA -0.125 58.134 58.200 0.098 0.000 0.992 317 S CB 0.997 64.217 63.200 0.034 0.000 0.935 317 S HN 1.582 nan 8.310 nan 0.000 0.564 318 A N 1.087 124.014 122.820 0.178 0.000 1.940 318 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 318 A C 2.147 179.826 177.584 0.158 0.000 1.176 318 A CA 1.883 54.045 52.037 0.209 0.000 0.631 318 A CB -0.945 18.113 19.000 0.097 0.000 0.814 318 A HN 0.954 nan 8.150 nan 0.000 0.446 319 K N 0.408 120.841 120.400 0.056 0.000 2.147 319 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 319 K C 2.043 178.672 176.600 0.048 0.000 1.049 319 K CA 1.739 58.024 56.287 -0.003 0.000 0.936 319 K CB -0.169 32.247 32.500 -0.139 0.000 0.722 319 K HN 0.622 nan 8.250 nan 0.000 0.446 320 S N -0.863 114.873 115.700 0.061 0.000 2.496 320 S HA -0.067 4.403 4.470 -0.000 0.000 0.224 320 S C 1.481 176.038 174.600 -0.073 0.000 0.996 320 S CA 0.170 58.414 58.200 0.073 0.000 0.927 320 S CB -0.319 62.898 63.200 0.028 0.000 0.774 320 S HN 0.334 nan 8.310 nan 0.000 0.524 321 Y N 2.116 122.459 120.300 0.072 0.000 2.544 321 Y HA 0.275 4.825 4.550 -0.000 0.000 0.286 321 Y C 2.617 178.545 175.900 0.046 0.000 1.141 321 Y CA 0.388 58.517 58.100 0.048 0.000 1.299 321 Y CB -0.131 38.345 38.460 0.027 0.000 1.030 321 Y HN 0.290 nan 8.280 nan 0.000 0.543 322 S N -0.387 115.412 115.700 0.165 0.000 2.404 322 S HA 0.159 4.629 4.470 -0.000 0.000 0.223 322 S C 1.238 175.896 174.600 0.097 0.000 1.040 322 S CA 0.372 58.639 58.200 0.113 0.000 0.957 322 S CB -0.234 63.015 63.200 0.081 0.000 0.826 322 S HN 0.236 nan 8.310 nan 0.000 0.491 323 A N 2.308 125.195 122.820 0.112 0.000 2.527 323 A HA 0.558 4.878 4.320 -0.000 0.000 0.313 323 A C -0.160 177.487 177.584 0.104 0.000 1.410 323 A CA -0.467 51.640 52.037 0.117 0.000 1.060 323 A CB -0.867 18.241 19.000 0.179 0.000 1.137 323 A HN 0.277 nan 8.150 nan 0.000 0.542 324 L N 0.000 121.270 121.223 0.079 0.000 2.949 324 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 324 L CA 0.000 54.878 54.840 0.064 0.000 0.813 324 L CB 0.000 42.097 42.059 0.063 0.000 0.961 324 L HN 0.000 nan 8.230 nan 0.000 0.502