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 2dbv_1_R DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNGLTXDANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASC DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDASX HKDLRRARAA DATA SEQUENCE AESIIPTTTG AAKAVALVLP ELKGKLNGMA MRVPTPNVSV VDLVAELEKE DATA SEQUENCE VTVEEVNAAL KAAAEGELKG ILAYSEEPLV SRDYNGSTVS STIDALSTMV DATA SEQUENCE IDGKMVKVVS WYDNETGYSH RVVDLAAYIA SKGL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.567 177.584 -0.029 0.000 1.274 0 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 0 A CB 0.000 18.983 19.000 -0.027 0.000 0.831 1 V N 3.389 123.282 119.914 -0.036 0.000 2.530 1 V HA 0.406 4.525 4.120 -0.001 0.000 0.282 1 V C -0.317 175.751 176.094 -0.044 0.000 1.048 1 V CA -0.276 62.001 62.300 -0.038 0.000 0.997 1 V CB 0.786 32.582 31.823 -0.045 0.000 0.987 1 V HN 0.396 nan 8.190 nan 0.000 0.477 2 K N 5.627 126.006 120.400 -0.036 0.000 2.339 2 K HA 0.506 4.825 4.320 -0.001 0.000 0.286 2 K C -0.778 175.782 176.600 -0.066 0.000 1.050 2 K CA -0.332 55.935 56.287 -0.034 0.000 0.956 2 K CB 1.474 33.970 32.500 -0.007 0.000 0.990 2 K HN 0.560 nan 8.250 nan 0.000 0.475 3 V N 1.479 121.348 119.914 -0.075 0.000 2.815 3 V HA 0.613 4.732 4.120 -0.001 0.000 0.314 3 V C 0.307 176.319 176.094 -0.137 0.000 1.064 3 V CA -0.865 61.356 62.300 -0.131 0.000 0.952 3 V CB 2.134 33.888 31.823 -0.114 0.000 1.020 3 V HN 0.945 nan 8.190 nan 0.000 0.439 4 G N 2.344 110.955 108.800 -0.314 0.000 2.542 4 G HA2 0.773 4.732 3.960 -0.001 0.000 0.311 4 G HA3 0.773 4.732 3.960 -0.001 0.000 0.311 4 G C -1.328 173.381 174.900 -0.319 0.000 1.298 4 G CA -0.553 44.316 45.100 -0.385 0.000 0.973 4 G HN 0.556 nan 8.290 nan 0.000 0.487 5 I N 1.258 121.821 120.570 -0.011 0.000 2.441 5 I HA 0.309 4.478 4.170 -0.001 0.000 0.295 5 I C -0.768 175.483 176.117 0.224 0.000 0.994 5 I CA -0.969 60.396 61.300 0.108 0.000 1.144 5 I CB 2.415 40.596 38.000 0.301 0.000 1.314 5 I HN 0.317 nan 8.210 nan 0.000 0.445 6 N N 3.992 122.821 118.700 0.215 0.000 2.483 6 N HA 0.602 5.342 4.740 -0.001 0.000 0.267 6 N C -0.532 175.160 175.510 0.304 0.000 0.998 6 N CA -0.046 53.209 53.050 0.341 0.000 0.918 6 N CB 1.593 40.330 38.487 0.418 0.000 1.215 6 N HN 0.847 nan 8.380 nan 0.000 0.500 7 G N 2.786 111.769 108.800 0.304 0.000 2.860 7 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.547 7 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.547 7 G C -0.774 174.304 174.900 0.296 0.000 1.103 7 G CA -0.799 44.458 45.100 0.262 0.000 1.126 7 G HN 0.466 nan 8.290 nan 0.000 0.490 8 F N 3.372 123.377 119.950 0.093 0.000 2.752 8 F HA 0.513 5.039 4.527 -0.001 0.000 0.332 8 F C 1.220 177.058 175.800 0.062 0.000 1.188 8 F CA 0.046 58.084 58.000 0.064 0.000 1.296 8 F CB -0.070 38.947 39.000 0.028 0.000 1.526 8 F HN 0.591 nan 8.300 nan 0.000 0.576 9 G N 0.951 109.771 108.800 0.032 0.000 2.641 9 G HA2 0.162 4.122 3.960 -0.001 0.000 0.239 9 G HA3 0.162 4.122 3.960 -0.001 0.000 0.239 9 G C 1.055 175.933 174.900 -0.038 0.000 1.402 9 G CA -0.412 44.694 45.100 0.009 0.000 1.046 9 G HN 0.112 nan 8.290 nan 0.000 0.565 10 R N -0.763 119.749 120.500 0.021 0.000 2.096 10 R HA -0.074 4.265 4.340 -0.001 0.000 0.240 10 R C 2.360 178.689 176.300 0.049 0.000 1.139 10 R CA 0.927 57.054 56.100 0.045 0.000 0.952 10 R CB -0.842 29.508 30.300 0.083 0.000 0.854 10 R HN 0.399 nan 8.270 nan 0.000 0.436 11 I N -0.433 120.177 120.570 0.067 0.000 2.333 11 I HA -0.054 4.115 4.170 -0.001 0.000 0.246 11 I C 2.357 178.513 176.117 0.065 0.000 1.106 11 I CA 1.302 62.664 61.300 0.104 0.000 1.411 11 I CB -1.689 36.400 38.000 0.148 0.000 1.082 11 I HN 0.189 nan 8.210 nan 0.000 0.420 12 G N 0.959 109.777 108.800 0.031 0.000 2.418 12 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.217 12 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.217 12 G C 1.878 176.675 174.900 -0.172 0.000 1.158 12 G CA 0.247 45.362 45.100 0.024 0.000 0.771 12 G HN 0.312 nan 8.290 nan 0.000 0.545 13 R N 0.018 120.244 120.500 -0.457 0.000 2.115 13 R HA 0.045 4.384 4.340 -0.001 0.000 0.226 13 R C 2.230 178.442 176.300 -0.147 0.000 1.100 13 R CA 0.763 56.489 56.100 -0.623 0.000 0.980 13 R CB -0.255 29.650 30.300 -0.658 0.000 0.875 13 R HN 0.227 nan 8.270 nan 0.000 0.445 14 N N 0.542 119.201 118.700 -0.068 0.000 2.244 14 N HA -0.092 4.648 4.740 -0.001 0.000 0.183 14 N C 1.796 177.294 175.510 -0.019 0.000 1.016 14 N CA 0.885 53.921 53.050 -0.022 0.000 0.866 14 N CB 0.096 38.586 38.487 0.004 0.000 0.980 14 N HN 0.006 nan 8.380 nan 0.000 0.430 15 V N 0.817 120.737 119.914 0.010 0.000 2.427 15 V HA -0.186 3.933 4.120 -0.001 0.000 0.248 15 V C 1.967 178.059 176.094 -0.003 0.000 1.051 15 V CA 1.119 63.407 62.300 -0.020 0.000 1.048 15 V CB -0.602 31.240 31.823 0.031 0.000 0.666 15 V HN 0.163 nan 8.190 nan 0.000 0.456 16 F N 1.065 120.985 119.950 -0.050 0.000 2.075 16 F HA -0.159 4.368 4.527 -0.001 0.000 0.297 16 F C 2.644 178.424 175.800 -0.033 0.000 1.113 16 F CA 1.771 59.776 58.000 0.008 0.000 1.218 16 F CB -0.227 38.837 39.000 0.107 0.000 0.984 16 F HN -0.067 nan 8.300 nan 0.000 0.472 17 R N 0.128 120.715 120.500 0.145 0.000 2.083 17 R HA -0.207 4.132 4.340 -0.001 0.000 0.237 17 R C 2.413 178.654 176.300 -0.098 0.000 1.137 17 R CA 1.348 57.473 56.100 0.041 0.000 0.951 17 R CB -0.988 29.331 30.300 0.033 0.000 0.851 17 R HN 0.424 nan 8.270 nan 0.000 0.434 18 A N 1.270 123.975 122.820 -0.193 0.000 1.865 18 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 18 A C 2.409 179.818 177.584 -0.292 0.000 1.191 18 A CA 1.840 53.636 52.037 -0.402 0.000 0.623 18 A CB -0.848 17.720 19.000 -0.719 0.000 0.826 18 A HN 0.419 nan 8.150 nan 0.000 0.444 19 A N -0.366 122.289 122.820 -0.274 0.000 1.986 19 A HA -0.113 4.206 4.320 -0.001 0.000 0.220 19 A C 2.141 179.566 177.584 -0.266 0.000 1.171 19 A CA 1.596 53.477 52.037 -0.260 0.000 0.640 19 A CB -0.696 18.138 19.000 -0.277 0.000 0.811 19 A HN 0.512 nan 8.150 nan 0.000 0.451 20 L N -1.233 119.803 121.223 -0.312 0.000 2.079 20 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 20 L C 1.711 178.500 176.870 -0.135 0.000 1.081 20 L CA 1.737 56.431 54.840 -0.243 0.000 0.752 20 L CB -0.331 41.610 42.059 -0.196 0.000 0.896 20 L HN 0.346 nan 8.230 nan 0.000 0.433 21 K N -0.460 119.874 120.400 -0.110 0.000 2.469 21 K HA 0.073 4.393 4.320 -0.001 0.000 0.201 21 K C 0.220 176.786 176.600 -0.055 0.000 1.028 21 K CA -0.075 56.177 56.287 -0.060 0.000 1.170 21 K CB -0.084 32.404 32.500 -0.021 0.000 0.874 21 K HN 0.101 nan 8.250 nan 0.000 0.507 22 N N 1.232 119.883 118.700 -0.082 0.000 2.442 22 N HA 0.137 4.876 4.740 -0.001 0.000 0.274 22 N C -2.101 173.371 175.510 -0.064 0.000 1.002 22 N CA -1.812 51.198 53.050 -0.067 0.000 0.910 22 N CB 1.646 40.082 38.487 -0.086 0.000 1.244 22 N HN -0.150 nan 8.380 nan 0.000 0.492 23 P HA -0.037 nan 4.420 nan 0.000 0.223 23 P C 0.126 177.402 177.300 -0.039 0.000 1.151 23 P CA 0.974 64.051 63.100 -0.038 0.000 0.787 23 P CB 0.657 32.342 31.700 -0.026 0.000 0.788 24 D N 0.479 120.855 120.400 -0.040 0.000 2.213 24 D HA 0.051 4.690 4.640 -0.001 0.000 0.205 24 D C 1.515 177.786 176.300 -0.049 0.000 0.961 24 D CA 0.454 54.431 54.000 -0.039 0.000 0.853 24 D CB 0.342 41.123 40.800 -0.032 0.000 0.967 24 D HN 0.378 nan 8.370 nan 0.000 0.496 25 I N -1.758 118.774 120.570 -0.063 0.000 2.947 25 I HA 0.523 4.692 4.170 -0.001 0.000 0.314 25 I C -0.630 175.437 176.117 -0.083 0.000 1.028 25 I CA -0.816 60.440 61.300 -0.074 0.000 1.077 25 I CB 2.462 40.410 38.000 -0.088 0.000 1.274 25 I HN -0.329 nan 8.210 nan 0.000 0.485 26 E N 3.235 123.387 120.200 -0.081 0.000 2.404 26 E HA 0.294 4.644 4.350 -0.001 0.000 0.298 26 E C -1.953 174.609 176.600 -0.065 0.000 0.908 26 E CA -0.597 55.755 56.400 -0.080 0.000 0.808 26 E CB 2.050 31.720 29.700 -0.050 0.000 1.380 26 E HN 0.615 nan 8.360 nan 0.000 0.392 27 V N 5.330 125.191 119.914 -0.088 0.000 2.439 27 V HA 0.029 4.148 4.120 -0.001 0.000 0.271 27 V C 1.300 177.432 176.094 0.063 0.000 1.040 27 V CA 0.338 62.635 62.300 -0.004 0.000 1.002 27 V CB 0.865 32.709 31.823 0.035 0.000 1.000 27 V HN 0.659 nan 8.190 nan 0.000 0.477 28 V N 2.349 122.307 119.914 0.073 0.000 3.431 28 V HA 0.715 4.834 4.120 -0.001 0.000 0.253 28 V C 0.651 176.817 176.094 0.121 0.000 1.184 28 V CA 0.745 63.097 62.300 0.087 0.000 1.104 28 V CB 0.114 31.976 31.823 0.065 0.000 0.799 28 V HN 0.844 nan 8.190 nan 0.000 0.462 29 A N 0.375 123.289 122.820 0.158 0.000 2.594 29 A HA 0.853 5.172 4.320 -0.001 0.000 0.295 29 A C -0.930 176.780 177.584 0.210 0.000 1.071 29 A CA 0.029 52.178 52.037 0.188 0.000 0.685 29 A CB 2.121 21.294 19.000 0.288 0.000 1.285 29 A HN 1.433 nan 8.150 nan 0.000 0.405 30 V N -0.627 119.353 119.914 0.111 0.000 2.925 30 V HA 0.881 5.000 4.120 -0.001 0.000 0.311 30 V C -0.948 175.177 176.094 0.053 0.000 1.104 30 V CA -0.830 61.499 62.300 0.048 0.000 0.954 30 V CB 1.788 33.365 31.823 -0.410 0.000 1.022 30 V HN 1.080 nan 8.190 nan 0.000 0.427 31 N N 2.056 120.855 118.700 0.166 0.000 2.284 31 N HA 0.874 5.614 4.740 -0.001 0.000 0.300 31 N C -0.022 175.562 175.510 0.123 0.000 1.047 31 N CA 0.391 53.508 53.050 0.111 0.000 0.821 31 N CB 2.347 40.925 38.487 0.151 0.000 1.337 31 N HN 1.222 nan 8.380 nan 0.000 0.482 32 G N 1.172 110.015 108.800 0.072 0.000 3.214 32 G HA2 0.476 4.436 3.960 -0.001 0.000 0.188 32 G HA3 0.476 4.436 3.960 -0.001 0.000 0.188 32 G C -0.586 174.367 174.900 0.088 0.000 1.126 32 G CA -0.532 44.635 45.100 0.111 0.000 0.796 32 G HN 0.461 nan 8.290 nan 0.000 0.631 33 L N 0.322 121.591 121.223 0.077 0.000 3.556 33 L HA 0.356 4.695 4.340 -0.001 0.000 0.346 33 L C 0.121 177.018 176.870 0.045 0.000 1.340 33 L CA 0.063 54.938 54.840 0.058 0.000 0.962 33 L CB 1.209 43.307 42.059 0.066 0.000 1.384 33 L HN 0.560 nan 8.230 nan 0.000 0.615 37 A N 1.526 124.336 122.820 -0.016 0.000 1.917 37 A HA -0.284 4.036 4.320 -0.001 0.000 0.219 37 A C 1.896 179.480 177.584 -0.000 0.000 1.182 37 A CA 2.432 54.453 52.037 -0.026 0.000 0.633 37 A CB -1.191 17.791 19.000 -0.030 0.000 0.819 37 A HN 0.703 nan 8.150 nan 0.000 0.448 38 N N -1.210 117.498 118.700 0.014 0.000 2.244 38 N HA -0.100 4.640 4.740 -0.001 0.000 0.183 38 N C 1.603 177.150 175.510 0.062 0.000 1.016 38 N CA 1.939 55.010 53.050 0.035 0.000 0.866 38 N CB -0.217 38.285 38.487 0.026 0.000 0.980 38 N HN 0.409 nan 8.380 nan 0.000 0.430 39 T N 0.399 114.984 114.554 0.051 0.000 2.812 39 T HA 0.014 4.364 4.350 -0.001 0.000 0.264 39 T C 1.776 176.551 174.700 0.125 0.000 1.042 39 T CA 0.666 62.809 62.100 0.072 0.000 1.140 39 T CB -0.142 68.756 68.868 0.050 0.000 0.870 39 T HN 0.166 nan 8.240 nan 0.000 0.445 40 L N 0.829 122.114 121.223 0.102 0.000 2.017 40 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 40 L C 3.029 179.995 176.870 0.159 0.000 1.073 40 L CA 1.369 56.301 54.840 0.152 0.000 0.745 40 L CB -0.681 41.395 42.059 0.027 0.000 0.894 40 L HN 0.244 nan 8.230 nan 0.000 0.432 41 A N -0.920 121.951 122.820 0.084 0.000 2.015 41 A HA -0.254 4.065 4.320 -0.001 0.000 0.219 41 A C 2.062 179.679 177.584 0.056 0.000 1.163 41 A CA 1.605 53.672 52.037 0.050 0.000 0.646 41 A CB -0.750 18.262 19.000 0.021 0.000 0.806 41 A HN 0.543 nan 8.150 nan 0.000 0.448 42 H N -0.478 118.607 119.070 0.024 0.000 2.403 42 H HA 0.135 4.690 4.556 -0.001 0.000 0.298 42 H C 1.693 177.053 175.328 0.054 0.000 1.059 42 H CA 1.431 57.506 56.048 0.045 0.000 1.363 42 H CB -0.114 29.714 29.762 0.109 0.000 1.410 42 H HN 0.356 nan 8.280 nan 0.000 0.528 43 L N -0.352 120.987 121.223 0.193 0.000 2.141 43 L HA -0.105 4.235 4.340 -0.001 0.000 0.209 43 L C 2.209 179.084 176.870 0.008 0.000 1.094 43 L CA 0.538 55.453 54.840 0.124 0.000 0.763 43 L CB -0.228 41.916 42.059 0.142 0.000 0.908 43 L HN 0.321 nan 8.230 nan 0.000 0.437 44 L N 0.019 121.242 121.223 -0.000 0.000 2.109 44 L HA -0.172 4.168 4.340 -0.001 0.000 0.207 44 L C 2.483 179.289 176.870 -0.107 0.000 1.086 44 L CA 1.747 56.555 54.840 -0.052 0.000 0.760 44 L CB -0.487 41.574 42.059 0.002 0.000 0.910 44 L HN 0.086 nan 8.230 nan 0.000 0.437 45 K N -1.595 118.667 120.400 -0.231 0.000 2.001 45 K HA -0.123 4.196 4.320 -0.001 0.000 0.208 45 K C -0.364 175.881 176.600 -0.591 0.000 1.048 45 K CA 1.020 57.017 56.287 -0.485 0.000 0.932 45 K CB -0.021 32.029 32.500 -0.751 0.000 0.715 45 K HN 0.184 nan 8.250 nan 0.000 0.437 46 Y N 0.437 120.643 120.300 -0.157 0.000 2.352 46 Y HA 0.321 4.871 4.550 -0.000 0.000 0.339 46 Y C -0.594 175.268 175.900 -0.064 0.000 0.992 46 Y CA -1.598 56.422 58.100 -0.134 0.000 1.100 46 Y CB 1.519 39.835 38.460 -0.241 0.000 1.192 46 Y HN -0.034 nan 8.280 nan 0.000 0.458 47 D N 0.974 121.455 120.400 0.135 0.000 2.757 47 D HA 0.215 4.854 4.640 -0.001 0.000 0.249 47 D C -0.007 176.332 176.300 0.064 0.000 1.168 47 D CA -0.154 53.901 54.000 0.092 0.000 0.870 47 D CB 2.059 42.926 40.800 0.112 0.000 1.411 47 D HN 0.555 nan 8.370 nan 0.000 0.525 48 S N 1.617 117.341 115.700 0.039 0.000 2.419 48 S HA -0.076 4.393 4.470 -0.001 0.000 0.233 48 S C 1.777 176.351 174.600 -0.043 0.000 1.016 48 S CA 0.577 58.783 58.200 0.011 0.000 0.974 48 S CB 0.386 63.599 63.200 0.022 0.000 0.786 48 S HN 0.458 nan 8.310 nan 0.000 0.492 49 V N 0.161 120.004 119.914 -0.118 0.000 2.922 49 V HA 0.085 4.205 4.120 -0.001 0.000 0.242 49 V C 1.538 177.415 176.094 -0.363 0.000 1.094 49 V CA 0.828 62.959 62.300 -0.280 0.000 1.106 49 V CB -0.280 31.283 31.823 -0.434 0.000 0.799 49 V HN 0.477 nan 8.190 nan 0.000 0.474 50 H N -0.035 119.047 119.070 0.020 0.000 2.648 50 H HA 0.468 5.023 4.556 -0.001 0.000 0.265 50 H C 1.226 176.568 175.328 0.024 0.000 0.961 50 H CA 0.858 56.918 56.048 0.020 0.000 1.185 50 H CB 0.845 30.624 29.762 0.028 0.000 1.449 50 H HN 0.465 nan 8.280 nan 0.000 0.523 51 G N 1.291 110.157 108.800 0.110 0.000 2.685 51 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.387 51 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.387 51 G C -0.463 174.503 174.900 0.109 0.000 1.324 51 G CA -0.618 44.539 45.100 0.095 0.000 0.878 51 G HN 0.343 nan 8.290 nan 0.000 0.527 52 R N -0.467 120.100 120.500 0.112 0.000 2.401 52 R HA 0.429 4.768 4.340 -0.001 0.000 0.299 52 R C 0.687 177.012 176.300 0.042 0.000 1.064 52 R CA -0.588 55.574 56.100 0.102 0.000 1.000 52 R CB 0.327 30.715 30.300 0.148 0.000 0.973 52 R HN 0.774 nan 8.270 nan 0.000 0.438 53 L N 3.863 125.082 121.223 -0.007 0.000 2.455 53 L HA 0.081 4.420 4.340 -0.001 0.000 0.272 53 L C -0.698 176.176 176.870 0.007 0.000 1.174 53 L CA 0.606 55.451 54.840 0.008 0.000 0.869 53 L CB 0.839 42.901 42.059 0.005 0.000 1.130 53 L HN 0.572 nan 8.230 nan 0.000 0.474 54 D N 4.878 125.291 120.400 0.022 0.000 2.441 54 D HA 0.686 5.326 4.640 -0.001 0.000 0.221 54 D C -0.612 175.701 176.300 0.022 0.000 1.156 54 D CA 0.824 54.836 54.000 0.020 0.000 0.896 54 D CB 0.524 41.336 40.800 0.021 0.000 1.028 54 D HN 0.887 nan 8.370 nan 0.000 0.509 55 A N 2.596 125.427 122.820 0.019 0.000 2.574 55 A HA 0.270 4.590 4.320 -0.001 0.000 0.298 55 A C -1.006 176.590 177.584 0.020 0.000 0.987 55 A CA -0.959 51.094 52.037 0.027 0.000 0.678 55 A CB 0.649 19.678 19.000 0.049 0.000 1.296 55 A HN 0.360 nan 8.150 nan 0.000 0.420 56 E N 1.492 121.706 120.200 0.024 0.000 2.180 56 E HA 0.518 4.867 4.350 -0.001 0.000 0.283 56 E C -1.076 175.538 176.600 0.024 0.000 1.061 56 E CA -0.320 56.091 56.400 0.018 0.000 0.861 56 E CB 0.783 30.495 29.700 0.020 0.000 1.056 56 E HN 0.513 nan 8.360 nan 0.000 0.407 57 V N 4.158 124.074 119.914 0.004 0.000 2.555 57 V HA 0.488 4.607 4.120 -0.001 0.000 0.302 57 V C -0.083 176.012 176.094 0.001 0.000 1.038 57 V CA -0.422 61.881 62.300 0.006 0.000 0.887 57 V CB 1.427 33.235 31.823 -0.026 0.000 0.991 57 V HN 0.860 nan 8.190 nan 0.000 0.434 58 S N 2.921 118.627 115.700 0.011 0.000 2.656 58 S HA 0.797 5.267 4.470 -0.001 0.000 0.273 58 S C -1.340 173.266 174.600 0.011 0.000 1.168 58 S CA -0.799 57.410 58.200 0.014 0.000 0.817 58 S CB 2.084 65.295 63.200 0.018 0.000 1.146 58 S HN 0.442 nan 8.310 nan 0.000 0.475 59 V N 2.592 122.514 119.914 0.013 0.000 2.325 59 V HA 0.495 4.614 4.120 -0.001 0.000 0.280 59 V C -0.501 175.598 176.094 0.007 0.000 1.016 59 V CA -0.685 61.618 62.300 0.006 0.000 0.818 59 V CB 1.021 32.849 31.823 0.009 0.000 1.019 59 V HN 0.913 nan 8.190 nan 0.000 0.434 60 N N 4.237 122.939 118.700 0.005 0.000 2.485 60 N HA 0.452 5.191 4.740 -0.001 0.000 0.243 60 N C 0.645 176.155 175.510 0.001 0.000 0.987 60 N CA 1.102 54.155 53.050 0.005 0.000 0.940 60 N CB 1.635 40.127 38.487 0.008 0.000 1.122 60 N HN 0.921 nan 8.380 nan 0.000 0.509 61 G N 3.989 112.790 108.800 0.000 0.000 2.547 61 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.271 61 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.271 61 G C 0.338 175.234 174.900 -0.007 0.000 1.209 61 G CA 0.123 45.221 45.100 -0.003 0.000 0.959 61 G HN 0.670 nan 8.290 nan 0.000 0.563 62 N N 1.639 120.332 118.700 -0.013 0.000 2.314 62 N HA 0.026 4.765 4.740 -0.001 0.000 0.200 62 N C 0.315 175.808 175.510 -0.029 0.000 1.135 62 N CA 0.357 53.395 53.050 -0.020 0.000 0.835 62 N CB -0.325 38.149 38.487 -0.022 0.000 0.989 62 N HN 0.599 nan 8.380 nan 0.000 0.478 63 N N 0.066 118.753 118.700 -0.022 0.000 2.430 63 N HA 0.341 5.081 4.740 -0.001 0.000 0.298 63 N C -0.923 174.572 175.510 -0.025 0.000 1.130 63 N CA -0.626 52.408 53.050 -0.026 0.000 0.894 63 N CB 1.893 40.373 38.487 -0.012 0.000 1.209 63 N HN -0.004 nan 8.380 nan 0.000 0.503 64 L N 1.301 122.502 121.223 -0.037 0.000 2.334 64 L HA 0.508 4.848 4.340 -0.001 0.000 0.277 64 L C -0.503 176.373 176.870 0.010 0.000 1.075 64 L CA -0.872 53.950 54.840 -0.030 0.000 0.804 64 L CB 1.286 43.297 42.059 -0.081 0.000 1.174 64 L HN 0.187 nan 8.230 nan 0.000 0.438 65 V N 3.798 123.725 119.914 0.023 0.000 2.378 65 V HA 0.388 4.507 4.120 -0.001 0.000 0.288 65 V C -0.285 175.845 176.094 0.060 0.000 1.016 65 V CA -0.507 61.818 62.300 0.041 0.000 0.840 65 V CB 2.133 33.973 31.823 0.029 0.000 0.994 65 V HN 0.438 nan 8.190 nan 0.000 0.431 66 V N 5.399 125.371 119.914 0.096 0.000 2.376 66 V HA 0.482 4.601 4.120 -0.001 0.000 0.287 66 V C 0.265 176.411 176.094 0.087 0.000 1.015 66 V CA -0.747 61.627 62.300 0.124 0.000 0.834 66 V CB 1.392 33.370 31.823 0.260 0.000 1.001 66 V HN 0.968 nan 8.190 nan 0.000 0.428 67 N N 4.302 123.038 118.700 0.060 0.000 2.740 67 N HA -0.217 4.522 4.740 -0.001 0.000 0.248 67 N C 1.190 176.718 175.510 0.030 0.000 1.062 67 N CA 1.707 54.779 53.050 0.038 0.000 0.704 67 N CB -1.060 37.445 38.487 0.030 0.000 0.968 67 N HN 1.462 nan 8.380 nan 0.000 0.547 68 G N -1.382 107.437 108.800 0.032 0.000 2.299 68 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.237 68 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.237 68 G C 0.044 174.962 174.900 0.029 0.000 1.027 68 G CA 0.589 45.705 45.100 0.026 0.000 0.619 68 G HN 0.449 nan 8.290 nan 0.000 0.513 69 K N 1.869 122.291 120.400 0.037 0.000 2.312 69 K HA 0.362 4.681 4.320 -0.001 0.000 0.287 69 K C -0.008 176.625 176.600 0.055 0.000 1.062 69 K CA -0.228 56.084 56.287 0.041 0.000 0.934 69 K CB 0.926 33.450 32.500 0.040 0.000 1.027 69 K HN 0.514 nan 8.250 nan 0.000 0.478 70 E N 4.871 125.097 120.200 0.043 0.000 2.229 70 E HA 0.143 4.492 4.350 -0.001 0.000 0.283 70 E C -0.440 176.191 176.600 0.052 0.000 1.030 70 E CA -0.595 55.829 56.400 0.041 0.000 0.836 70 E CB 0.594 30.309 29.700 0.026 0.000 1.068 70 E HN 0.334 nan 8.360 nan 0.000 0.401 71 I N 5.786 126.389 120.570 0.054 0.000 2.377 71 I HA 0.266 4.436 4.170 -0.001 0.000 0.293 71 I C 0.171 176.297 176.117 0.015 0.000 0.987 71 I CA -0.802 60.535 61.300 0.061 0.000 1.185 71 I CB 1.140 39.195 38.000 0.092 0.000 1.341 71 I HN 0.579 nan 8.210 nan 0.000 0.455 72 I N 5.962 126.548 120.570 0.027 0.000 2.416 72 I HA 0.179 4.348 4.170 -0.001 0.000 0.288 72 I C 0.003 176.106 176.117 -0.024 0.000 1.051 72 I CA -0.402 60.902 61.300 0.006 0.000 1.375 72 I CB 0.937 38.952 38.000 0.025 0.000 1.407 72 I HN 0.160 nan 8.210 nan 0.000 0.516 73 V N 7.426 127.308 119.914 -0.054 0.000 2.370 73 V HA 0.348 4.468 4.120 -0.001 0.000 0.279 73 V C 0.162 176.216 176.094 -0.068 0.000 1.029 73 V CA -0.670 61.578 62.300 -0.086 0.000 0.870 73 V CB 1.033 32.792 31.823 -0.107 0.000 0.984 73 V HN 0.675 nan 8.190 nan 0.000 0.451 74 K N 2.889 123.245 120.400 -0.073 0.000 2.238 74 K HA 0.873 5.193 4.320 -0.001 0.000 0.239 74 K C -0.057 176.508 176.600 -0.059 0.000 0.987 74 K CA -0.639 55.598 56.287 -0.085 0.000 0.857 74 K CB 2.218 34.628 32.500 -0.149 0.000 1.154 74 K HN 0.639 nan 8.250 nan 0.000 0.439 75 A N 1.548 124.337 122.820 -0.051 0.000 2.806 75 A HA 0.139 4.458 4.320 -0.001 0.000 0.266 75 A C -0.770 176.806 177.584 -0.014 0.000 0.926 75 A CA -0.406 51.620 52.037 -0.019 0.000 1.068 75 A CB 0.264 19.257 19.000 -0.012 0.000 1.189 75 A HN 0.490 nan 8.150 nan 0.000 0.481 76 E N 0.990 121.167 120.200 -0.037 0.000 2.166 76 E HA 0.062 4.411 4.350 -0.001 0.000 0.279 76 E C 0.967 177.580 176.600 0.022 0.000 1.095 76 E CA -0.203 56.175 56.400 -0.037 0.000 0.888 76 E CB 0.780 30.416 29.700 -0.106 0.000 1.041 76 E HN 0.552 nan 8.360 nan 0.000 0.414 77 R N 2.457 122.983 120.500 0.045 0.000 2.285 77 R HA -0.103 4.236 4.340 -0.001 0.000 0.213 77 R C -0.471 175.918 176.300 0.149 0.000 1.068 77 R CA 0.692 56.855 56.100 0.105 0.000 1.004 77 R CB 0.354 30.703 30.300 0.080 0.000 0.873 77 R HN 0.270 nan 8.270 nan 0.000 0.467 78 D N -0.614 119.815 120.400 0.048 0.000 2.381 78 D HA 0.221 4.861 4.640 -0.001 0.000 0.235 78 D C -1.883 174.323 176.300 -0.157 0.000 1.068 78 D CA -2.316 51.669 54.000 -0.024 0.000 0.832 78 D CB 2.088 42.869 40.800 -0.031 0.000 1.101 78 D HN -0.158 nan 8.370 nan 0.000 0.515 79 P HA -0.246 nan 4.420 nan 0.000 0.217 79 P C 0.811 177.932 177.300 -0.298 0.000 1.162 79 P CA 1.503 64.332 63.100 -0.451 0.000 0.901 79 P CB 0.103 31.227 31.700 -0.961 0.000 0.793 80 E N -0.625 119.422 120.200 -0.255 0.000 2.265 80 E HA -0.179 4.170 4.350 -0.001 0.000 0.196 80 E C 1.052 177.562 176.600 -0.149 0.000 0.996 80 E CA 1.254 57.557 56.400 -0.162 0.000 0.832 80 E CB -1.222 28.406 29.700 -0.120 0.000 0.756 80 E HN 0.422 nan 8.360 nan 0.000 0.491 81 N N 0.333 118.935 118.700 -0.164 0.000 2.383 81 N HA 0.119 4.859 4.740 -0.001 0.000 0.192 81 N C 1.009 176.380 175.510 -0.232 0.000 1.141 81 N CA -0.097 52.860 53.050 -0.155 0.000 0.851 81 N CB 0.149 38.566 38.487 -0.116 0.000 0.976 81 N HN 0.148 nan 8.380 nan 0.000 0.465 82 L N 0.498 121.509 121.223 -0.353 0.000 2.313 82 L HA 0.126 4.465 4.340 -0.001 0.000 0.214 82 L C 1.027 177.528 176.870 -0.614 0.000 1.119 82 L CA -0.110 54.346 54.840 -0.641 0.000 0.809 82 L CB -0.300 41.093 42.059 -1.111 0.000 0.933 82 L HN 0.104 nan 8.230 nan 0.000 0.449 83 A N -0.640 121.973 122.820 -0.345 0.000 2.560 83 A HA -0.241 4.078 4.320 -0.001 0.000 0.299 83 A C 0.863 178.400 177.584 -0.079 0.000 1.484 83 A CA 0.936 52.875 52.037 -0.163 0.000 0.749 83 A CB -2.321 16.605 19.000 -0.123 0.000 1.072 83 A HN 0.656 nan 8.150 nan 0.000 0.426 84 W N -0.691 120.620 121.300 0.019 0.000 2.342 84 W HA 0.006 4.665 4.660 -0.001 0.000 0.297 84 W C 2.264 178.788 176.519 0.007 0.000 1.213 84 W CA 1.019 58.375 57.345 0.019 0.000 1.251 84 W CB -0.343 29.136 29.460 0.031 0.000 1.136 84 W HN 0.700 nan 8.180 nan 0.000 0.526 85 G N 0.571 109.503 108.800 0.220 0.000 2.440 85 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.218 85 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.218 85 G C 1.200 176.149 174.900 0.083 0.000 1.154 85 G CA 1.235 46.409 45.100 0.123 0.000 0.767 85 G HN 0.309 nan 8.290 nan 0.000 0.552 86 E N 0.317 120.554 120.200 0.061 0.000 2.058 86 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 86 E C 2.387 179.015 176.600 0.046 0.000 0.997 86 E CA 1.280 57.702 56.400 0.037 0.000 0.801 86 E CB -0.282 29.426 29.700 0.012 0.000 0.746 86 E HN 0.758 nan 8.360 nan 0.000 0.450 87 I N -2.754 117.859 120.570 0.072 0.000 3.735 87 I HA 0.282 4.451 4.170 -0.001 0.000 0.310 87 I C 1.046 177.211 176.117 0.081 0.000 1.270 87 I CA 0.422 61.767 61.300 0.077 0.000 1.207 87 I CB -0.229 37.830 38.000 0.098 0.000 1.013 87 I HN 0.088 nan 8.210 nan 0.000 0.452 88 G N 1.840 110.688 108.800 0.079 0.000 2.221 88 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.265 88 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.265 88 G C 0.062 174.995 174.900 0.056 0.000 1.041 88 G CA 0.234 45.369 45.100 0.059 0.000 0.807 88 G HN 0.325 nan 8.290 nan 0.000 0.502 89 V N 0.528 120.496 119.914 0.090 0.000 2.530 89 V HA 0.273 4.392 4.120 -0.001 0.000 0.282 89 V C 1.046 177.129 176.094 -0.018 0.000 1.048 89 V CA 0.222 62.542 62.300 0.033 0.000 0.997 89 V CB 1.507 33.366 31.823 0.060 0.000 0.987 89 V HN 0.338 nan 8.190 nan 0.000 0.477 90 D N 3.426 123.789 120.400 -0.062 0.000 2.338 90 D HA 0.228 4.868 4.640 -0.001 0.000 0.224 90 D C 0.391 176.623 176.300 -0.114 0.000 0.967 90 D CA 0.985 54.946 54.000 -0.066 0.000 0.896 90 D CB 0.786 41.558 40.800 -0.046 0.000 1.028 90 D HN 0.400 nan 8.370 nan 0.000 0.493 91 I N 1.461 121.933 120.570 -0.162 0.000 2.436 91 I HA 0.218 4.387 4.170 -0.001 0.000 0.289 91 I C -0.667 175.245 176.117 -0.342 0.000 1.010 91 I CA -0.744 60.437 61.300 -0.199 0.000 1.098 91 I CB 2.894 40.811 38.000 -0.139 0.000 1.266 91 I HN -0.381 nan 8.210 nan 0.000 0.434 92 V N 7.010 126.668 119.914 -0.427 0.000 2.417 92 V HA 0.312 4.432 4.120 -0.001 0.000 0.291 92 V C -0.005 175.846 176.094 -0.405 0.000 1.024 92 V CA -0.713 61.197 62.300 -0.650 0.000 0.861 92 V CB 2.094 33.294 31.823 -1.040 0.000 0.985 92 V HN 0.383 nan 8.190 nan 0.000 0.436 93 V N 4.248 123.981 119.914 -0.302 0.000 2.368 93 V HA 0.292 4.411 4.120 -0.001 0.000 0.266 93 V C 0.198 176.249 176.094 -0.070 0.000 1.045 93 V CA -0.433 61.791 62.300 -0.127 0.000 0.899 93 V CB 1.372 33.167 31.823 -0.047 0.000 1.006 93 V HN 0.905 nan 8.190 nan 0.000 0.470 94 E N 4.191 124.384 120.200 -0.012 0.000 2.001 94 E HA 0.278 4.627 4.350 -0.001 0.000 0.279 94 E C 0.422 177.123 176.600 0.168 0.000 1.045 94 E CA -0.209 56.263 56.400 0.119 0.000 0.833 94 E CB 0.665 30.479 29.700 0.189 0.000 1.077 94 E HN 0.651 nan 8.360 nan 0.000 0.397 95 S N 1.412 117.223 115.700 0.185 0.000 2.751 95 S HA 0.062 4.532 4.470 -0.001 0.000 0.247 95 S C 0.937 175.628 174.600 0.152 0.000 1.103 95 S CA 0.005 58.302 58.200 0.162 0.000 1.090 95 S CB -0.053 63.238 63.200 0.152 0.000 0.928 95 S HN 0.444 nan 8.310 nan 0.000 0.502 96 T N -2.477 112.177 114.554 0.167 0.000 3.044 96 T HA 0.427 4.776 4.350 -0.001 0.000 0.255 96 T C 1.811 176.521 174.700 0.017 0.000 1.073 96 T CA 0.888 63.051 62.100 0.106 0.000 1.125 96 T CB -0.496 68.444 68.868 0.121 0.000 0.908 96 T HN 1.303 nan 8.240 nan 0.000 0.480 97 G N 1.721 110.532 108.800 0.020 0.000 2.179 97 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.260 97 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.260 97 G C 1.098 175.938 174.900 -0.099 0.000 0.977 97 G CA 0.295 45.385 45.100 -0.016 0.000 0.641 97 G HN 0.484 nan 8.290 nan 0.000 0.533 98 R N -0.765 119.591 120.500 -0.240 0.000 2.254 98 R HA 0.335 4.675 4.340 -0.001 0.000 0.193 98 R C 0.558 176.507 176.300 -0.584 0.000 0.929 98 R CA 0.143 55.949 56.100 -0.490 0.000 1.038 98 R CB -0.208 29.626 30.300 -0.776 0.000 1.009 98 R HN 0.419 nan 8.270 nan 0.000 0.512 99 F N 1.303 121.305 119.950 0.086 0.000 2.664 99 F HA 0.249 4.775 4.527 -0.001 0.000 0.322 99 F C 1.179 177.036 175.800 0.095 0.000 1.324 99 F CA -0.561 57.492 58.000 0.090 0.000 1.154 99 F CB 0.429 39.501 39.000 0.120 0.000 1.236 99 F HN -0.121 nan 8.300 nan 0.000 0.532 100 T N -3.466 111.183 114.554 0.159 0.000 3.065 100 T HA 0.117 4.466 4.350 -0.001 0.000 0.252 100 T C 0.782 175.550 174.700 0.114 0.000 1.099 100 T CA 0.018 62.193 62.100 0.125 0.000 1.063 100 T CB -0.009 68.902 68.868 0.070 0.000 0.948 100 T HN 0.106 nan 8.240 nan 0.000 0.506 101 K N 1.807 122.279 120.400 0.119 0.000 2.297 101 K HA 0.300 4.619 4.320 -0.001 0.000 0.286 101 K C 1.217 177.886 176.600 0.116 0.000 1.053 101 K CA -0.571 55.775 56.287 0.098 0.000 0.940 101 K CB 0.979 33.531 32.500 0.087 0.000 1.019 101 K HN 0.027 nan 8.250 nan 0.000 0.475 102 R N 2.227 122.786 120.500 0.097 0.000 2.204 102 R HA -0.255 4.085 4.340 -0.001 0.000 0.253 102 R C 0.699 177.056 176.300 0.095 0.000 1.172 102 R CA 1.836 57.996 56.100 0.101 0.000 0.994 102 R CB 0.201 30.552 30.300 0.084 0.000 0.874 102 R HN 0.585 nan 8.270 nan 0.000 0.462 103 E N 0.086 120.336 120.200 0.084 0.000 2.106 103 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 103 E C 1.451 178.091 176.600 0.066 0.000 0.984 103 E CA 1.528 57.969 56.400 0.068 0.000 0.806 103 E CB -0.078 29.659 29.700 0.061 0.000 0.750 103 E HN 0.372 nan 8.360 nan 0.000 0.458 104 D N -0.426 120.040 120.400 0.111 0.000 2.213 104 D HA 0.040 4.680 4.640 -0.001 0.000 0.205 104 D C 1.656 177.974 176.300 0.031 0.000 0.961 104 D CA 1.182 55.258 54.000 0.126 0.000 0.853 104 D CB -0.249 40.781 40.800 0.384 0.000 0.967 104 D HN 0.183 nan 8.370 nan 0.000 0.496 105 A N 0.796 123.700 122.820 0.139 0.000 2.066 105 A HA 0.132 4.451 4.320 -0.001 0.000 0.218 105 A C 2.179 179.850 177.584 0.145 0.000 1.157 105 A CA 1.435 53.587 52.037 0.192 0.000 0.670 105 A CB -0.427 18.711 19.000 0.230 0.000 0.804 105 A HN 0.195 nan 8.150 nan 0.000 0.453 106 A N 0.110 122.978 122.820 0.080 0.000 2.067 106 A HA -0.071 4.248 4.320 -0.001 0.000 0.219 106 A C 1.929 179.524 177.584 0.019 0.000 1.158 106 A CA 1.470 53.551 52.037 0.074 0.000 0.661 106 A CB -0.350 18.691 19.000 0.068 0.000 0.801 106 A HN 0.531 nan 8.150 nan 0.000 0.452 107 K N -0.682 119.661 120.400 -0.096 0.000 2.280 107 K HA -0.139 4.180 4.320 -0.001 0.000 0.202 107 K C 1.638 178.159 176.600 -0.132 0.000 1.047 107 K CA 1.256 57.442 56.287 -0.169 0.000 0.942 107 K CB -0.237 32.077 32.500 -0.311 0.000 0.739 107 K HN 0.610 nan 8.250 nan 0.000 0.457 108 H N 0.473 119.584 119.070 0.068 0.000 2.395 108 H HA -0.009 4.546 4.556 -0.001 0.000 0.299 108 H C 2.104 177.535 175.328 0.172 0.000 1.070 108 H CA 1.019 57.194 56.048 0.211 0.000 1.356 108 H CB -0.043 29.807 29.762 0.148 0.000 1.401 108 H HN 0.137 nan 8.280 nan 0.000 0.524 109 L N 0.587 121.929 121.223 0.199 0.000 2.093 109 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 109 L C 2.388 179.309 176.870 0.086 0.000 1.085 109 L CA 1.065 55.971 54.840 0.110 0.000 0.755 109 L CB -0.389 41.712 42.059 0.070 0.000 0.904 109 L HN 0.231 nan 8.230 nan 0.000 0.435 110 E N 0.638 120.877 120.200 0.065 0.000 2.085 110 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 110 E C 2.028 178.654 176.600 0.044 0.000 0.994 110 E CA 1.315 57.734 56.400 0.032 0.000 0.801 110 E CB -0.199 29.497 29.700 -0.005 0.000 0.743 110 E HN 0.491 nan 8.360 nan 0.000 0.453 111 A N -0.201 122.667 122.820 0.081 0.000 2.252 111 A HA 0.235 4.555 4.320 -0.001 0.000 0.207 111 A C 1.581 179.250 177.584 0.142 0.000 1.194 111 A CA 0.937 53.023 52.037 0.081 0.000 0.809 111 A CB -0.286 18.737 19.000 0.039 0.000 0.814 111 A HN 0.388 nan 8.150 nan 0.000 0.482 112 G N -2.482 106.404 108.800 0.143 0.000 2.211 112 G HA2 0.153 4.112 3.960 -0.001 0.000 0.201 112 G HA3 0.153 4.112 3.960 -0.001 0.000 0.201 112 G C 0.498 175.476 174.900 0.131 0.000 0.997 112 G CA 0.085 45.262 45.100 0.127 0.000 0.652 112 G HN 1.466 nan 8.290 nan 0.000 0.500 113 A N 0.082 123.003 122.820 0.167 0.000 2.346 113 A HA 0.701 5.020 4.320 -0.001 0.000 0.252 113 A C 1.370 178.948 177.584 -0.009 0.000 1.089 113 A CA 0.873 52.942 52.037 0.054 0.000 0.797 113 A CB 0.464 19.447 19.000 -0.029 0.000 1.047 113 A HN 0.147 nan 8.150 nan 0.000 0.494 114 K N -0.158 120.210 120.400 -0.054 0.000 2.313 114 K HA 0.187 4.506 4.320 -0.001 0.000 0.197 114 K C -0.188 176.351 176.600 -0.101 0.000 1.061 114 K CA 0.825 57.053 56.287 -0.098 0.000 0.980 114 K CB 0.205 32.664 32.500 -0.068 0.000 0.888 114 K HN 0.540 nan 8.250 nan 0.000 0.502 115 K N 0.929 121.299 120.400 -0.049 0.000 2.477 115 K HA 0.471 4.791 4.320 -0.001 0.000 0.255 115 K C -0.939 175.640 176.600 -0.035 0.000 0.952 115 K CA -0.802 55.492 56.287 0.011 0.000 0.826 115 K CB 2.881 35.404 32.500 0.039 0.000 1.331 115 K HN -0.279 nan 8.250 nan 0.000 0.437 116 V N 2.929 122.853 119.914 0.017 0.000 2.577 116 V HA 0.479 4.598 4.120 -0.001 0.000 0.303 116 V C -0.388 175.709 176.094 0.004 0.000 1.042 116 V CA -0.813 61.472 62.300 -0.026 0.000 0.872 116 V CB 1.802 33.663 31.823 0.064 0.000 0.998 116 V HN 0.601 nan 8.190 nan 0.000 0.423 117 I N 5.593 126.139 120.570 -0.040 0.000 2.339 117 I HA 0.450 4.620 4.170 -0.001 0.000 0.290 117 I C -0.312 175.824 176.117 0.032 0.000 0.994 117 I CA -0.299 60.996 61.300 -0.008 0.000 1.191 117 I CB 1.515 39.488 38.000 -0.045 0.000 1.343 117 I HN 0.447 nan 8.210 nan 0.000 0.458 118 I N 5.526 126.141 120.570 0.075 0.000 2.352 118 I HA 0.064 4.233 4.170 -0.001 0.000 0.290 118 I C 1.211 177.414 176.117 0.143 0.000 1.036 118 I CA -0.045 61.325 61.300 0.116 0.000 1.336 118 I CB 1.333 39.408 38.000 0.125 0.000 1.407 118 I HN 0.652 nan 8.210 nan 0.000 0.497 119 S N 4.882 120.688 115.700 0.176 0.000 2.906 119 S HA 0.488 4.957 4.470 -0.001 0.000 0.234 119 S C 0.276 175.013 174.600 0.227 0.000 0.973 119 S CA -0.158 58.221 58.200 0.299 0.000 1.036 119 S CB -0.328 63.047 63.200 0.290 0.000 0.798 119 S HN 0.735 nan 8.310 nan 0.000 0.498 120 A N 1.152 124.065 122.820 0.156 0.000 2.581 120 A HA 0.830 5.149 4.320 -0.001 0.000 0.290 120 A C -3.058 174.568 177.584 0.071 0.000 1.119 120 A CA -1.710 50.365 52.037 0.064 0.000 0.670 120 A CB 0.440 19.462 19.000 0.036 0.000 1.280 120 A HN 0.273 nan 8.150 nan 0.000 0.425 121 P HA 0.366 nan 4.420 nan 0.000 0.277 121 P C -1.024 176.302 177.300 0.043 0.000 1.276 121 P CA -0.041 63.081 63.100 0.036 0.000 0.788 121 P CB 0.623 32.332 31.700 0.015 0.000 1.114 122 K N 0.568 120.996 120.400 0.048 0.000 2.535 122 K HA 0.228 4.548 4.320 -0.001 0.000 0.250 122 K C -0.093 176.534 176.600 0.045 0.000 0.948 122 K CA -0.458 55.853 56.287 0.039 0.000 0.796 122 K CB 0.360 32.882 32.500 0.036 0.000 1.216 122 K HN 0.353 nan 8.250 nan 0.000 0.432 123 N N 2.207 120.929 118.700 0.037 0.000 2.725 123 N HA -0.168 4.572 4.740 -0.001 0.000 0.249 123 N C -0.580 174.959 175.510 0.048 0.000 1.103 123 N CA 1.321 54.394 53.050 0.039 0.000 0.707 123 N CB -0.308 38.203 38.487 0.039 0.000 1.043 123 N HN 0.864 nan 8.380 nan 0.000 0.553 124 E N -0.020 120.208 120.200 0.047 0.000 2.409 124 E HA 0.036 4.386 4.350 -0.001 0.000 0.257 124 E C 0.446 177.071 176.600 0.041 0.000 1.150 124 E CA 0.085 56.517 56.400 0.054 0.000 0.942 124 E CB 0.506 30.234 29.700 0.047 0.000 0.979 124 E HN 0.010 nan 8.360 nan 0.000 0.447 125 D N 0.286 120.717 120.400 0.052 0.000 2.103 125 D HA 0.078 4.718 4.640 -0.001 0.000 0.199 125 D C 0.402 176.653 176.300 -0.082 0.000 0.978 125 D CA 1.016 55.049 54.000 0.054 0.000 0.829 125 D CB 0.047 40.932 40.800 0.143 0.000 0.981 125 D HN 0.380 nan 8.370 nan 0.000 0.464 126 I N -1.031 119.441 120.570 -0.163 0.000 2.841 126 I HA 0.183 4.353 4.170 -0.001 0.000 0.298 126 I C -1.360 174.688 176.117 -0.114 0.000 1.304 126 I CA -0.351 60.789 61.300 -0.266 0.000 1.019 126 I CB 2.485 40.092 38.000 -0.655 0.000 1.282 126 I HN -0.354 nan 8.210 nan 0.000 0.432 127 T N 7.235 121.741 114.554 -0.079 0.000 2.771 127 T HA 0.629 4.978 4.350 -0.001 0.000 0.281 127 T C -0.607 174.066 174.700 -0.045 0.000 0.982 127 T CA -0.279 61.798 62.100 -0.038 0.000 0.978 127 T CB 0.527 69.384 68.868 -0.019 0.000 0.930 127 T HN 0.227 nan 8.240 nan 0.000 0.447 128 I N 3.826 124.371 120.570 -0.041 0.000 2.433 128 I HA 0.457 4.626 4.170 -0.001 0.000 0.292 128 I C -0.350 175.732 176.117 -0.058 0.000 1.001 128 I CA -0.944 60.321 61.300 -0.058 0.000 1.119 128 I CB 1.872 39.823 38.000 -0.082 0.000 1.289 128 I HN 0.287 nan 8.210 nan 0.000 0.438 129 V N 6.337 126.212 119.914 -0.065 0.000 2.376 129 V HA 0.328 4.447 4.120 -0.001 0.000 0.287 129 V C 0.415 176.455 176.094 -0.090 0.000 1.015 129 V CA -0.758 61.506 62.300 -0.060 0.000 0.834 129 V CB 1.658 33.454 31.823 -0.045 0.000 1.001 129 V HN 0.587 nan 8.190 nan 0.000 0.428 130 M N 3.438 122.971 119.600 -0.111 0.000 2.261 130 M HA 0.180 4.660 4.480 -0.001 0.000 0.350 130 M C 1.487 177.730 176.300 -0.095 0.000 1.343 130 M CA 1.577 56.795 55.300 -0.137 0.000 1.003 130 M CB -0.434 32.087 32.600 -0.133 0.000 1.848 130 M HN 1.055 nan 8.290 nan 0.000 0.456 131 G N 2.640 111.375 108.800 -0.109 0.000 2.268 131 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.240 131 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.240 131 G C 0.638 175.506 174.900 -0.053 0.000 1.010 131 G CA 0.285 45.346 45.100 -0.065 0.000 0.618 131 G HN 0.533 nan 8.290 nan 0.000 0.516 132 V N 1.323 121.200 119.914 -0.062 0.000 2.599 132 V HA 0.206 4.326 4.120 -0.001 0.000 0.237 132 V C 1.567 177.633 176.094 -0.045 0.000 1.081 132 V CA 1.977 64.249 62.300 -0.046 0.000 1.107 132 V CB 0.142 31.938 31.823 -0.046 0.000 0.808 132 V HN 0.751 nan 8.190 nan 0.000 0.486 133 N N 0.238 118.902 118.700 -0.059 0.000 2.387 133 N HA -0.020 4.720 4.740 -0.001 0.000 0.259 133 N C 1.310 176.791 175.510 -0.050 0.000 1.369 133 N CA -0.054 52.972 53.050 -0.039 0.000 0.867 133 N CB 0.011 38.484 38.487 -0.022 0.000 1.341 133 N HN 0.508 nan 8.380 nan 0.000 0.495 134 Q N 1.042 120.758 119.800 -0.140 0.000 2.364 134 Q HA -0.173 4.167 4.340 -0.001 0.000 0.209 134 Q C 0.497 176.480 176.000 -0.029 0.000 0.977 134 Q CA 1.471 57.124 55.803 -0.250 0.000 0.885 134 Q CB -0.420 27.883 28.738 -0.726 0.000 0.941 134 Q HN 0.559 nan 8.270 nan 0.000 0.464 135 D N 0.455 120.875 120.400 0.034 0.000 2.348 135 D HA -0.121 4.518 4.640 -0.001 0.000 0.216 135 D C 0.876 177.278 176.300 0.169 0.000 0.970 135 D CA 0.559 54.650 54.000 0.152 0.000 0.889 135 D CB 0.065 40.920 40.800 0.092 0.000 0.912 135 D HN 0.074 nan 8.370 nan 0.000 0.524 136 K N -0.309 120.179 120.400 0.147 0.000 2.400 136 K HA 0.074 4.393 4.320 -0.001 0.000 0.194 136 K C 0.491 177.250 176.600 0.266 0.000 1.033 136 K CA -0.270 56.109 56.287 0.154 0.000 1.021 136 K CB -0.570 31.986 32.500 0.093 0.000 0.808 136 K HN 0.246 nan 8.250 nan 0.000 0.505 137 Y N 1.504 121.924 120.300 0.201 0.000 2.153 137 Y HA 0.052 4.601 4.550 -0.001 0.000 0.383 137 Y C -1.458 174.616 175.900 0.289 0.000 1.281 137 Y CA -0.579 57.715 58.100 0.322 0.000 1.804 137 Y CB 0.305 38.948 38.460 0.305 0.000 1.546 137 Y HN -0.014 nan 8.280 nan 0.000 0.694 138 P HA 0.266 nan 4.420 nan 0.000 0.373 138 P C 0.043 177.224 177.300 -0.199 0.000 1.219 138 P CA 0.350 63.166 63.100 -0.474 0.000 1.291 138 P CB 1.376 32.980 31.700 -0.161 0.000 1.527 139 K N 0.797 121.035 120.400 -0.270 0.000 2.121 139 K HA 0.286 4.606 4.320 -0.001 0.000 0.203 139 K C 2.166 178.570 176.600 -0.327 0.000 1.041 139 K CA 1.419 57.599 56.287 -0.179 0.000 0.969 139 K CB -0.823 31.586 32.500 -0.152 0.000 0.799 139 K HN -0.058 nan 8.250 nan 0.000 0.456 140 A N 0.542 123.074 122.820 -0.480 0.000 2.016 140 A HA -0.023 4.297 4.320 -0.001 0.000 0.217 140 A C 0.010 177.259 177.584 -0.558 0.000 1.162 140 A CA 0.797 52.508 52.037 -0.544 0.000 0.662 140 A CB -0.577 18.076 19.000 -0.578 0.000 0.812 140 A HN 0.359 nan 8.150 nan 0.000 0.450 141 H N -1.481 117.407 119.070 -0.304 0.000 2.504 141 H HA 0.503 5.059 4.556 -0.001 0.000 0.322 141 H C 0.266 175.620 175.328 0.043 0.000 1.055 141 H CA -0.800 55.175 56.048 -0.123 0.000 1.231 141 H CB 0.993 30.796 29.762 0.068 0.000 1.417 141 H HN 0.301 nan 8.280 nan 0.000 0.472 142 H N 1.629 120.836 119.070 0.229 0.000 2.521 142 H HA 0.166 4.722 4.556 -0.001 0.000 0.267 142 H C 0.077 175.493 175.328 0.147 0.000 0.963 142 H CA 0.254 56.403 56.048 0.169 0.000 1.175 142 H CB 0.780 30.608 29.762 0.110 0.000 1.450 142 H HN 0.264 nan 8.280 nan 0.000 0.472 143 V N 3.002 123.069 119.914 0.255 0.000 2.328 143 V HA 0.298 4.417 4.120 -0.001 0.000 0.278 143 V C -0.205 175.969 176.094 0.135 0.000 1.021 143 V CA -0.304 62.099 62.300 0.172 0.000 0.838 143 V CB 1.202 33.117 31.823 0.154 0.000 0.999 143 V HN 0.084 nan 8.190 nan 0.000 0.447 144 I N 3.642 124.276 120.570 0.106 0.000 2.509 144 I HA 0.470 4.639 4.170 -0.001 0.000 0.293 144 I C 0.096 176.241 176.117 0.046 0.000 1.020 144 I CA -0.143 61.194 61.300 0.063 0.000 1.088 144 I CB 2.310 40.342 38.000 0.053 0.000 1.267 144 I HN 0.562 nan 8.210 nan 0.000 0.430 145 S N 3.992 119.712 115.700 0.034 0.000 2.489 145 S HA 0.286 4.756 4.470 -0.001 0.000 0.291 145 S C 0.508 175.132 174.600 0.041 0.000 1.151 145 S CA -0.574 57.657 58.200 0.052 0.000 1.082 145 S CB 0.794 64.025 63.200 0.052 0.000 1.019 145 S HN 0.756 nan 8.310 nan 0.000 0.492 146 N N 2.956 121.702 118.700 0.077 0.000 2.398 146 N HA 0.213 4.952 4.740 -0.001 0.000 0.188 146 N C 0.596 176.198 175.510 0.154 0.000 1.122 146 N CA 0.629 53.712 53.050 0.056 0.000 0.866 146 N CB -0.087 38.381 38.487 -0.032 0.000 0.970 146 N HN 0.909 nan 8.380 nan 0.000 0.462 147 A N 0.196 123.114 122.820 0.164 0.000 6.171 147 A HA -0.182 4.138 4.320 -0.001 0.000 0.224 147 A C -0.052 177.631 177.584 0.165 0.000 2.376 147 A CA 0.258 52.374 52.037 0.132 0.000 0.695 147 A CB -1.855 17.198 19.000 0.087 0.000 0.858 147 A HN 0.506 nan 8.150 nan 0.000 0.344 148 S N -1.159 114.580 115.700 0.064 0.000 2.638 148 S HA 0.528 4.997 4.470 -0.001 0.000 0.298 148 S C 1.440 176.023 174.600 -0.029 0.000 1.111 148 S CA 0.202 58.358 58.200 -0.074 0.000 1.027 148 S CB 0.980 64.144 63.200 -0.061 0.000 1.064 148 S HN 2.406 nan 8.310 nan 0.000 0.525 149 C N 0.481 119.692 119.300 -0.148 0.000 2.403 149 C HA -0.052 4.407 4.460 -0.001 0.000 0.277 149 C C 2.453 177.392 174.990 -0.086 0.000 1.248 149 C CA 1.219 60.283 59.018 0.076 0.000 1.762 149 C CB -2.359 25.510 27.740 0.214 0.000 2.014 149 C HN 0.918 nan 8.230 nan 0.000 0.486 150 T N 1.388 115.910 114.554 -0.052 0.000 2.737 150 T HA -0.114 4.235 4.350 -0.001 0.000 0.265 150 T C 1.850 176.435 174.700 -0.193 0.000 1.038 150 T CA 2.285 64.274 62.100 -0.184 0.000 1.144 150 T CB -0.715 68.177 68.868 0.040 0.000 0.866 150 T HN 0.691 nan 8.240 nan 0.000 0.434 151 T N 2.137 116.636 114.554 -0.091 0.000 2.915 151 T HA -0.054 4.295 4.350 -0.001 0.000 0.269 151 T C 1.849 176.498 174.700 -0.085 0.000 1.071 151 T CA 1.027 63.078 62.100 -0.080 0.000 1.132 151 T CB -0.384 68.462 68.868 -0.037 0.000 0.878 151 T HN 0.366 nan 8.240 nan 0.000 0.479 152 N N -0.038 118.630 118.700 -0.053 0.000 2.409 152 N HA 0.002 4.742 4.740 -0.001 0.000 0.179 152 N C 1.903 177.362 175.510 -0.085 0.000 1.032 152 N CA 0.464 53.500 53.050 -0.024 0.000 0.898 152 N CB -0.234 38.309 38.487 0.093 0.000 0.971 152 N HN 0.408 nan 8.380 nan 0.000 0.441 153 C N -0.528 118.629 119.300 -0.239 0.000 2.522 153 C HA 0.212 4.671 4.460 -0.001 0.000 0.280 153 C C 2.360 177.335 174.990 -0.025 0.000 1.303 153 C CA 0.015 58.903 59.018 -0.218 0.000 1.709 153 C CB -1.027 26.260 27.740 -0.756 0.000 2.071 153 C HN 0.427 nan 8.230 nan 0.000 0.492 154 L N 2.433 123.559 121.223 -0.160 0.000 2.005 154 L HA 0.181 4.521 4.340 -0.001 0.000 0.207 154 L C 2.705 179.266 176.870 -0.515 0.000 1.072 154 L CA 2.648 57.268 54.840 -0.367 0.000 0.744 154 L CB -1.283 40.614 42.059 -0.270 0.000 0.895 154 L HN 0.363 nan 8.230 nan 0.000 0.433 155 A N 0.160 122.818 122.820 -0.270 0.000 1.903 155 A HA -0.179 4.141 4.320 -0.001 0.000 0.219 155 A C 0.147 177.626 177.584 -0.176 0.000 1.191 155 A CA 2.314 54.225 52.037 -0.210 0.000 0.638 155 A CB -2.176 16.753 19.000 -0.120 0.000 0.823 155 A HN 0.471 nan 8.150 nan 0.000 0.451 156 P HA -0.133 nan 4.420 nan 0.000 0.217 156 P C 1.349 178.680 177.300 0.051 0.000 1.150 156 P CA 1.411 64.510 63.100 -0.002 0.000 0.832 156 P CB -0.170 31.567 31.700 0.061 0.000 0.787 157 F N -1.756 118.206 119.950 0.019 0.000 2.569 157 F HA 0.405 4.931 4.527 -0.001 0.000 0.295 157 F C 1.997 177.827 175.800 0.051 0.000 1.115 157 F CA 0.368 58.393 58.000 0.041 0.000 1.450 157 F CB -1.413 37.618 39.000 0.052 0.000 1.107 157 F HN -0.202 nan 8.300 nan 0.000 0.563 158 A N 1.916 124.440 122.820 -0.494 0.000 1.902 158 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 158 A C 2.429 179.986 177.584 -0.044 0.000 1.181 158 A CA 1.901 53.773 52.037 -0.275 0.000 0.623 158 A CB -0.891 17.904 19.000 -0.341 0.000 0.818 158 A HN 0.480 nan 8.150 nan 0.000 0.443 159 K N -0.099 120.273 120.400 -0.048 0.000 2.074 159 K HA -0.144 4.176 4.320 -0.001 0.000 0.209 159 K C 1.787 178.411 176.600 0.040 0.000 1.048 159 K CA 1.984 58.281 56.287 0.017 0.000 0.926 159 K CB -0.330 32.166 32.500 -0.007 0.000 0.713 159 K HN 0.252 nan 8.250 nan 0.000 0.444 160 V N 1.733 121.680 119.914 0.054 0.000 2.379 160 V HA -0.216 3.904 4.120 -0.001 0.000 0.245 160 V C 2.412 178.534 176.094 0.047 0.000 1.044 160 V CA 1.406 63.733 62.300 0.046 0.000 1.036 160 V CB -0.311 31.573 31.823 0.102 0.000 0.664 160 V HN 0.300 nan 8.190 nan 0.000 0.453 161 L N -0.412 120.908 121.223 0.161 0.000 2.017 161 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 161 L C 2.656 179.647 176.870 0.203 0.000 1.073 161 L CA 2.092 57.097 54.840 0.275 0.000 0.745 161 L CB -0.781 41.469 42.059 0.317 0.000 0.894 161 L HN 0.442 nan 8.230 nan 0.000 0.432 162 H N -0.120 118.982 119.070 0.053 0.000 2.423 162 H HA -0.173 4.382 4.556 -0.001 0.000 0.297 162 H C 2.129 177.440 175.328 -0.029 0.000 1.075 162 H CA 1.766 57.827 56.048 0.022 0.000 1.342 162 H CB 0.180 29.941 29.762 -0.002 0.000 1.395 162 H HN 0.334 nan 8.280 nan 0.000 0.530 163 E N -0.748 119.335 120.200 -0.195 0.000 2.072 163 E HA -0.147 4.202 4.350 -0.001 0.000 0.190 163 E C 1.701 178.116 176.600 -0.308 0.000 0.982 163 E CA 0.831 57.070 56.400 -0.268 0.000 0.803 163 E CB 0.251 29.862 29.700 -0.148 0.000 0.755 163 E HN 0.463 nan 8.360 nan 0.000 0.453 164 Q N -1.049 118.507 119.800 -0.406 0.000 2.204 164 Q HA -0.006 4.333 4.340 -0.001 0.000 0.198 164 Q C 1.515 177.025 176.000 -0.817 0.000 0.946 164 Q CA 0.947 56.325 55.803 -0.708 0.000 0.859 164 Q CB 0.242 28.327 28.738 -1.088 0.000 0.946 164 Q HN 0.335 nan 8.270 nan 0.000 0.474 165 F N -0.821 119.118 119.950 -0.018 0.000 2.667 165 F HA 0.419 4.946 4.527 -0.001 0.000 0.288 165 F C 0.856 176.660 175.800 0.006 0.000 1.086 165 F CA 0.326 58.327 58.000 0.000 0.000 1.297 165 F CB 0.172 39.188 39.000 0.026 0.000 1.059 165 F HN 0.012 nan 8.300 nan 0.000 0.624 166 G N 2.338 111.227 108.800 0.149 0.000 3.405 166 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.676 166 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.676 166 G C -0.619 174.457 174.900 0.294 0.000 1.039 166 G CA -0.860 44.359 45.100 0.199 0.000 0.855 166 G HN 0.200 nan 8.290 nan 0.000 0.443 167 I N 2.988 123.792 120.570 0.390 0.000 2.379 167 I HA 0.100 4.269 4.170 -0.001 0.000 0.290 167 I C 1.795 177.960 176.117 0.080 0.000 1.063 167 I CA -0.649 60.748 61.300 0.161 0.000 1.351 167 I CB 1.156 39.190 38.000 0.056 0.000 1.410 167 I HN 0.311 nan 8.210 nan 0.000 0.505 168 V N 6.610 126.563 119.914 0.065 0.000 2.407 168 V HA -0.019 4.101 4.120 -0.001 0.000 0.245 168 V C 0.716 176.814 176.094 0.007 0.000 1.041 168 V CA 1.279 63.601 62.300 0.037 0.000 1.040 168 V CB -0.621 31.224 31.823 0.036 0.000 0.671 168 V HN 0.957 nan 8.190 nan 0.000 0.455 169 R N -1.711 118.792 120.500 0.006 0.000 2.828 169 R HA 0.587 4.927 4.340 -0.001 0.000 0.280 169 R C -0.722 175.577 176.300 -0.002 0.000 1.020 169 R CA -0.304 55.791 56.100 -0.009 0.000 0.855 169 R CB 0.972 31.267 30.300 -0.009 0.000 1.278 169 R HN 0.180 nan 8.270 nan 0.000 0.495 170 G N 0.829 109.623 108.800 -0.009 0.000 2.601 170 G HA2 0.596 4.555 3.960 -0.001 0.000 0.291 170 G HA3 0.596 4.555 3.960 -0.001 0.000 0.291 170 G C -1.529 173.367 174.900 -0.007 0.000 1.456 170 G CA -0.913 44.186 45.100 -0.001 0.000 0.804 170 G HN 0.279 nan 8.290 nan 0.000 0.499 171 M N 0.400 120.000 119.600 0.000 0.000 2.602 171 M HA 0.692 5.171 4.480 -0.001 0.000 0.312 171 M C -0.246 176.057 176.300 0.006 0.000 1.181 171 M CA -0.725 54.574 55.300 -0.001 0.000 0.910 171 M CB 1.930 34.529 32.600 -0.001 0.000 1.723 171 M HN 0.838 nan 8.290 nan 0.000 0.459 172 M N 0.044 119.648 119.600 0.006 0.000 2.593 172 M HA 0.820 5.300 4.480 -0.001 0.000 0.290 172 M C -1.181 175.129 176.300 0.017 0.000 1.244 172 M CA -0.374 54.937 55.300 0.018 0.000 0.857 172 M CB 2.501 35.114 32.600 0.022 0.000 1.738 172 M HN 0.432 nan 8.290 nan 0.000 0.461 173 T N 0.633 115.201 114.554 0.023 0.000 2.991 173 T HA 0.503 4.852 4.350 -0.001 0.000 0.303 173 T C -1.303 173.422 174.700 0.042 0.000 1.015 173 T CA -0.600 61.513 62.100 0.023 0.000 1.007 173 T CB 1.772 70.644 68.868 0.007 0.000 1.034 173 T HN 0.816 nan 8.240 nan 0.000 0.446 174 T N 2.972 117.570 114.554 0.072 0.000 2.821 174 T HA 0.454 4.803 4.350 -0.001 0.000 0.307 174 T C -0.247 174.518 174.700 0.109 0.000 1.034 174 T CA -0.443 61.735 62.100 0.129 0.000 0.953 174 T CB 0.043 69.059 68.868 0.245 0.000 0.968 174 T HN 0.359 nan 8.240 nan 0.000 0.462 175 V N 7.913 127.851 119.914 0.039 0.000 2.387 175 V HA 0.282 4.401 4.120 -0.001 0.000 0.260 175 V C 0.504 176.609 176.094 0.019 0.000 1.054 175 V CA -0.492 61.819 62.300 0.019 0.000 0.967 175 V CB -0.162 31.639 31.823 -0.038 0.000 1.036 175 V HN 0.789 nan 8.190 nan 0.000 0.481 176 H N 2.874 121.926 119.070 -0.030 0.000 2.573 176 H HA 0.507 5.062 4.556 -0.001 0.000 0.351 176 H C -0.035 175.258 175.328 -0.059 0.000 1.163 176 H CA -0.443 55.575 56.048 -0.050 0.000 1.205 176 H CB 2.297 32.064 29.762 0.008 0.000 1.605 176 H HN 0.578 nan 8.280 nan 0.000 0.525 177 S N 1.645 117.287 115.700 -0.095 0.000 2.624 177 S HA 0.130 4.599 4.470 -0.001 0.000 0.263 177 S C -0.665 174.018 174.600 0.138 0.000 1.287 177 S CA -0.546 57.590 58.200 -0.107 0.000 0.990 177 S CB 0.198 63.216 63.200 -0.303 0.000 0.950 177 S HN 0.473 nan 8.310 nan 0.000 0.561 178 Y N 0.024 120.389 120.300 0.109 0.000 2.301 178 Y HA 0.634 5.183 4.550 -0.002 0.000 0.328 178 Y C 0.577 176.531 175.900 0.091 0.000 1.242 178 Y CA -1.133 57.019 58.100 0.087 0.000 1.323 178 Y CB -0.425 38.059 38.460 0.039 0.000 1.266 178 Y HN 0.609 nan 8.280 nan 0.000 0.527 179 T N -1.798 112.944 114.554 0.314 0.000 2.883 179 T HA 0.312 4.662 4.350 -0.001 0.000 0.284 179 T C 0.423 175.224 174.700 0.168 0.000 1.041 179 T CA -0.966 61.264 62.100 0.216 0.000 1.007 179 T CB 1.276 70.222 68.868 0.129 0.000 1.220 179 T HN 0.600 nan 8.240 nan 0.000 0.552 180 N N 0.341 119.115 118.700 0.124 0.000 2.443 180 N HA -0.084 4.656 4.740 -0.001 0.000 0.184 180 N C 1.148 176.704 175.510 0.075 0.000 1.037 180 N CA 0.995 54.098 53.050 0.089 0.000 0.896 180 N CB -0.443 38.089 38.487 0.075 0.000 0.959 180 N HN 0.825 nan 8.380 nan 0.000 0.442 181 D N -0.096 120.354 120.400 0.083 0.000 2.378 181 D HA -0.018 4.621 4.640 -0.001 0.000 0.227 181 D C 0.534 176.934 176.300 0.167 0.000 1.012 181 D CA 0.385 54.452 54.000 0.112 0.000 0.905 181 D CB 0.393 41.256 40.800 0.105 0.000 0.895 181 D HN 0.294 nan 8.370 nan 0.000 0.532 182 Q N -0.370 119.484 119.800 0.090 0.000 2.173 182 Q HA 0.423 4.762 4.340 -0.001 0.000 0.186 182 Q C -0.219 175.801 176.000 0.034 0.000 1.018 182 Q CA -0.728 55.094 55.803 0.033 0.000 1.064 182 Q CB 0.911 29.647 28.738 -0.002 0.000 1.130 182 Q HN -0.027 nan 8.270 nan 0.000 0.553 183 R N 0.402 120.891 120.500 -0.018 0.000 2.670 183 R HA 0.264 4.603 4.340 -0.001 0.000 0.289 183 R C 0.802 177.059 176.300 -0.071 0.000 0.965 183 R CA -0.394 55.696 56.100 -0.016 0.000 0.899 183 R CB 0.958 31.265 30.300 0.012 0.000 1.173 183 R HN 0.554 nan 8.270 nan 0.000 0.456 184 I N 1.352 121.881 120.570 -0.067 0.000 2.076 184 I HA -0.175 3.994 4.170 -0.001 0.000 0.237 184 I C 0.917 176.990 176.117 -0.074 0.000 1.059 184 I CA 1.727 62.973 61.300 -0.090 0.000 1.317 184 I CB -0.275 37.688 38.000 -0.061 0.000 1.037 184 I HN 0.297 nan 8.210 nan 0.000 0.398 185 L N -0.337 120.858 121.223 -0.045 0.000 2.371 185 L HA 0.354 4.693 4.340 -0.001 0.000 0.262 185 L C -1.040 175.817 176.870 -0.022 0.000 1.006 185 L CA -1.231 53.588 54.840 -0.034 0.000 0.818 185 L CB 1.480 43.524 42.059 -0.026 0.000 1.354 185 L HN -0.066 nan 8.230 nan 0.000 0.415 186 D N 2.540 122.929 120.400 -0.019 0.000 3.941 186 D HA 0.180 4.819 4.640 -0.001 0.000 0.225 186 D C -0.108 176.193 176.300 0.001 0.000 1.298 186 D CA 0.832 54.826 54.000 -0.010 0.000 0.835 186 D CB 0.151 40.946 40.800 -0.009 0.000 1.205 186 D HN 0.633 nan 8.370 nan 0.000 0.644 187 A N 2.040 124.868 122.820 0.013 0.000 2.569 187 A HA 0.674 4.993 4.320 -0.001 0.000 0.290 187 A C 0.389 178.003 177.584 0.050 0.000 1.136 187 A CA -0.770 51.281 52.037 0.025 0.000 0.710 187 A CB 1.291 20.305 19.000 0.022 0.000 1.303 187 A HN 0.313 nan 8.150 nan 0.000 0.413 191 K N 1.011 121.453 120.400 0.070 0.000 2.057 191 K HA -0.072 4.247 4.320 -0.001 0.000 0.206 191 K C 0.232 176.953 176.600 0.202 0.000 1.050 191 K CA 1.362 57.712 56.287 0.104 0.000 0.935 191 K CB 0.203 32.710 32.500 0.010 0.000 0.715 191 K HN 0.147 nan 8.250 nan 0.000 0.439 192 D N 0.959 121.601 120.400 0.403 0.000 2.347 192 D HA 0.123 4.763 4.640 -0.001 0.000 0.235 192 D C 0.790 177.103 176.300 0.021 0.000 1.149 192 D CA -0.337 53.737 54.000 0.125 0.000 0.850 192 D CB 1.146 41.964 40.800 0.031 0.000 1.061 192 D HN 0.152 nan 8.370 nan 0.000 0.487 193 L N 3.623 124.855 121.223 0.015 0.000 2.353 193 L HA -0.103 4.236 4.340 -0.001 0.000 0.220 193 L C 2.305 179.147 176.870 -0.047 0.000 1.133 193 L CA 0.603 55.440 54.840 -0.005 0.000 0.798 193 L CB -0.152 41.910 42.059 0.005 0.000 0.922 193 L HN 0.295 nan 8.230 nan 0.000 0.445 194 R N 0.181 120.639 120.500 -0.070 0.000 2.093 194 R HA -0.006 4.334 4.340 -0.001 0.000 0.224 194 R C 2.106 178.323 176.300 -0.139 0.000 1.101 194 R CA 0.765 56.817 56.100 -0.079 0.000 0.979 194 R CB -0.316 29.946 30.300 -0.063 0.000 0.877 194 R HN 0.379 nan 8.270 nan 0.000 0.441 195 R N 0.646 120.987 120.500 -0.265 0.000 2.276 195 R HA 0.126 4.466 4.340 -0.001 0.000 0.203 195 R C 1.835 177.888 176.300 -0.411 0.000 1.017 195 R CA 0.668 56.507 56.100 -0.435 0.000 1.010 195 R CB 0.003 29.813 30.300 -0.816 0.000 0.900 195 R HN 0.123 nan 8.270 nan 0.000 0.469 196 A N 1.165 123.838 122.820 -0.245 0.000 2.167 196 A HA -0.003 4.317 4.320 -0.001 0.000 0.214 196 A C 0.551 178.108 177.584 -0.044 0.000 1.151 196 A CA 0.463 52.467 52.037 -0.056 0.000 0.735 196 A CB 0.071 19.087 19.000 0.027 0.000 0.802 196 A HN 0.007 nan 8.150 nan 0.000 0.467 197 R N -0.171 120.288 120.500 -0.068 0.000 2.457 197 R HA 0.511 4.850 4.340 -0.001 0.000 0.284 197 R C 0.205 176.474 176.300 -0.053 0.000 1.024 197 R CA 0.044 56.116 56.100 -0.047 0.000 1.025 197 R CB 0.167 30.443 30.300 -0.040 0.000 1.063 197 R HN 0.194 nan 8.270 nan 0.000 0.493 198 A N 1.953 124.746 122.820 -0.045 0.000 2.567 198 A HA 0.047 4.366 4.320 -0.001 0.000 0.263 198 A C 1.458 179.001 177.584 -0.067 0.000 1.030 198 A CA 0.887 52.890 52.037 -0.058 0.000 0.833 198 A CB -0.281 18.693 19.000 -0.043 0.000 0.924 198 A HN 0.873 nan 8.150 nan 0.000 0.518 199 A N 3.178 125.930 122.820 -0.113 0.000 1.972 199 A HA 0.152 4.472 4.320 -0.001 0.000 0.219 199 A C 2.247 179.784 177.584 -0.079 0.000 1.169 199 A CA 2.028 53.992 52.037 -0.122 0.000 0.635 199 A CB -0.451 18.394 19.000 -0.260 0.000 0.810 199 A HN 1.757 nan 8.150 nan 0.000 0.446 200 A N -1.154 121.588 122.820 -0.129 0.000 2.132 200 A HA 0.103 4.422 4.320 -0.001 0.000 0.213 200 A C 1.790 179.389 177.584 0.026 0.000 1.154 200 A CA 0.929 52.958 52.037 -0.012 0.000 0.753 200 A CB -0.099 18.869 19.000 -0.053 0.000 0.826 200 A HN 0.382 nan 8.150 nan 0.000 0.469 201 E N 0.227 120.426 120.200 -0.002 0.000 2.250 201 E HA 0.099 4.448 4.350 -0.001 0.000 0.192 201 E C 0.134 176.742 176.600 0.013 0.000 0.986 201 E CA 0.510 56.913 56.400 0.005 0.000 0.849 201 E CB 0.234 29.928 29.700 -0.009 0.000 0.797 201 E HN 0.473 nan 8.360 nan 0.000 0.482 202 S N -0.199 115.511 115.700 0.016 0.000 2.704 202 S HA 0.530 4.999 4.470 -0.001 0.000 0.296 202 S C 0.070 174.688 174.600 0.029 0.000 1.138 202 S CA -0.716 57.494 58.200 0.017 0.000 0.875 202 S CB 1.771 64.974 63.200 0.004 0.000 1.151 202 S HN -0.023 nan 8.310 nan 0.000 0.500 203 I N 1.663 122.246 120.570 0.022 0.000 2.342 203 I HA 0.386 4.555 4.170 -0.001 0.000 0.291 203 I C -1.008 175.117 176.117 0.015 0.000 1.010 203 I CA -0.187 61.128 61.300 0.024 0.000 1.308 203 I CB 0.615 38.625 38.000 0.017 0.000 1.400 203 I HN 0.388 nan 8.210 nan 0.000 0.488 204 I N 8.584 129.164 120.570 0.016 0.000 2.448 204 I HA 0.301 4.470 4.170 -0.001 0.000 0.281 204 I C -2.475 173.641 176.117 -0.003 0.000 1.027 204 I CA -1.889 59.411 61.300 0.000 0.000 1.111 204 I CB 1.773 39.769 38.000 -0.007 0.000 1.236 204 I HN 0.248 nan 8.210 nan 0.000 0.452 205 P HA 0.216 nan 4.420 nan 0.000 0.276 205 P C -0.384 176.905 177.300 -0.017 0.000 1.235 205 P CA 0.026 63.122 63.100 -0.007 0.000 0.772 205 P CB 1.192 32.888 31.700 -0.007 0.000 0.871 206 T N 0.876 115.419 114.554 -0.017 0.000 2.754 206 T HA 0.631 4.980 4.350 -0.001 0.000 0.296 206 T C -0.764 173.925 174.700 -0.019 0.000 1.205 206 T CA -0.459 61.626 62.100 -0.026 0.000 1.009 206 T CB 0.862 69.704 68.868 -0.043 0.000 1.368 206 T HN 0.376 nan 8.240 nan 0.000 0.509 207 T N -0.513 114.028 114.554 -0.021 0.000 2.927 207 T HA 0.717 5.066 4.350 -0.001 0.000 0.281 207 T C -0.156 174.532 174.700 -0.021 0.000 0.998 207 T CA -0.582 61.509 62.100 -0.016 0.000 1.019 207 T CB 1.464 70.325 68.868 -0.011 0.000 1.061 207 T HN 0.708 nan 8.240 nan 0.000 0.518 208 T N -0.978 113.566 114.554 -0.017 0.000 2.900 208 T HA 0.614 4.963 4.350 -0.001 0.000 0.303 208 T C 0.986 175.675 174.700 -0.017 0.000 1.142 208 T CA -0.067 62.021 62.100 -0.020 0.000 1.007 208 T CB 1.295 70.155 68.868 -0.014 0.000 1.156 208 T HN 0.876 nan 8.240 nan 0.000 0.490 209 G N 0.977 109.766 108.800 -0.019 0.000 2.796 209 G HA2 0.368 4.328 3.960 -0.001 0.000 0.210 209 G HA3 0.368 4.328 3.960 -0.001 0.000 0.210 209 G C 1.666 176.553 174.900 -0.022 0.000 1.146 209 G CA 0.857 45.946 45.100 -0.018 0.000 0.779 209 G HN 1.016 nan 8.290 nan 0.000 0.535 210 A N 1.868 124.673 122.820 -0.024 0.000 1.882 210 A HA -0.076 4.243 4.320 -0.001 0.000 0.220 210 A C 2.814 180.371 177.584 -0.044 0.000 1.253 210 A CA 3.024 55.041 52.037 -0.033 0.000 0.664 210 A CB -1.160 17.823 19.000 -0.029 0.000 0.838 210 A HN 0.975 nan 8.150 nan 0.000 0.460 211 A N -0.826 121.970 122.820 -0.040 0.000 1.908 211 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 211 A C 2.103 179.656 177.584 -0.051 0.000 1.181 211 A CA 2.288 54.296 52.037 -0.050 0.000 0.627 211 A CB -0.461 18.518 19.000 -0.036 0.000 0.818 211 A HN 0.596 nan 8.150 nan 0.000 0.445 212 K N -0.216 120.161 120.400 -0.039 0.000 2.103 212 K HA 0.168 4.487 4.320 -0.001 0.000 0.204 212 K C 2.084 178.662 176.600 -0.037 0.000 1.052 212 K CA 1.011 57.276 56.287 -0.036 0.000 0.945 212 K CB -0.324 32.161 32.500 -0.026 0.000 0.722 212 K HN 0.390 nan 8.250 nan 0.000 0.443 213 A N 0.940 123.739 122.820 -0.034 0.000 2.125 213 A HA -0.090 4.230 4.320 -0.001 0.000 0.219 213 A C 2.201 179.760 177.584 -0.042 0.000 1.156 213 A CA 0.955 52.974 52.037 -0.031 0.000 0.671 213 A CB -0.663 18.323 19.000 -0.023 0.000 0.794 213 A HN 0.075 nan 8.150 nan 0.000 0.459 214 V N -0.178 119.701 119.914 -0.058 0.000 2.332 214 V HA -0.327 3.793 4.120 -0.001 0.000 0.248 214 V C 3.011 179.066 176.094 -0.065 0.000 1.055 214 V CA 2.004 64.259 62.300 -0.074 0.000 1.038 214 V CB -0.999 30.763 31.823 -0.101 0.000 0.651 214 V HN 0.638 nan 8.190 nan 0.000 0.450 215 A N -0.623 122.162 122.820 -0.058 0.000 2.076 215 A HA -0.153 4.166 4.320 -0.001 0.000 0.220 215 A C 2.062 179.623 177.584 -0.037 0.000 1.160 215 A CA 1.491 53.498 52.037 -0.051 0.000 0.653 215 A CB -0.527 18.445 19.000 -0.046 0.000 0.801 215 A HN 0.569 nan 8.150 nan 0.000 0.455 216 L N -0.415 120.788 121.223 -0.033 0.000 2.551 216 L HA -0.077 4.262 4.340 -0.001 0.000 0.228 216 L C 1.994 178.847 176.870 -0.029 0.000 1.153 216 L CA 1.018 55.843 54.840 -0.027 0.000 0.851 216 L CB -0.211 41.834 42.059 -0.022 0.000 0.959 216 L HN 0.491 nan 8.230 nan 0.000 0.451 217 V N -4.841 115.052 119.914 -0.034 0.000 3.359 217 V HA 0.203 4.323 4.120 -0.001 0.000 0.245 217 V C 0.815 176.891 176.094 -0.030 0.000 1.247 217 V CA -0.112 62.167 62.300 -0.034 0.000 1.145 217 V CB 0.391 32.189 31.823 -0.042 0.000 0.906 217 V HN 0.128 nan 8.190 nan 0.000 0.464 218 L N 2.766 123.966 121.223 -0.038 0.000 2.457 218 L HA 0.470 4.810 4.340 -0.001 0.000 0.252 218 L C -1.606 175.239 176.870 -0.042 0.000 1.132 218 L CA -1.385 53.434 54.840 -0.034 0.000 0.938 218 L CB 2.076 44.106 42.059 -0.048 0.000 1.246 218 L HN 0.018 nan 8.230 nan 0.000 0.476 219 P HA -0.200 nan 4.420 nan 0.000 0.217 219 P C 0.772 178.050 177.300 -0.035 0.000 1.148 219 P CA 1.368 64.453 63.100 -0.026 0.000 0.828 219 P CB 0.497 32.191 31.700 -0.010 0.000 0.783 220 E N 0.330 120.513 120.200 -0.028 0.000 2.160 220 E HA -0.113 4.237 4.350 -0.001 0.000 0.195 220 E C 1.888 178.408 176.600 -0.133 0.000 0.991 220 E CA 0.814 57.192 56.400 -0.036 0.000 0.810 220 E CB -1.041 28.691 29.700 0.054 0.000 0.742 220 E HN 0.313 nan 8.360 nan 0.000 0.466 221 L N 0.876 121.994 121.223 -0.175 0.000 2.645 221 L HA 0.060 4.399 4.340 -0.001 0.000 0.235 221 L C 0.933 177.732 176.870 -0.119 0.000 1.150 221 L CA -0.141 54.576 54.840 -0.205 0.000 0.911 221 L CB -0.217 41.712 42.059 -0.217 0.000 1.077 221 L HN 0.022 nan 8.230 nan 0.000 0.438 222 K N 0.799 121.149 120.400 -0.083 0.000 2.412 222 K HA 0.125 4.444 4.320 -0.001 0.000 0.281 222 K C 1.181 177.750 176.600 -0.052 0.000 1.027 222 K CA 0.944 57.197 56.287 -0.057 0.000 0.989 222 K CB 0.579 33.056 32.500 -0.038 0.000 0.935 222 K HN 0.232 nan 8.250 nan 0.000 0.475 223 G N 4.080 112.853 108.800 -0.045 0.000 2.304 223 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.252 223 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.252 223 G C 0.590 175.466 174.900 -0.041 0.000 1.014 223 G CA 0.676 45.754 45.100 -0.037 0.000 0.619 223 G HN 0.685 nan 8.290 nan 0.000 0.525 224 K N 0.062 120.427 120.400 -0.058 0.000 2.476 224 K HA 0.614 4.933 4.320 -0.001 0.000 0.196 224 K C 0.511 177.079 176.600 -0.054 0.000 1.025 224 K CA 0.290 56.542 56.287 -0.058 0.000 1.138 224 K CB 0.194 32.644 32.500 -0.084 0.000 0.860 224 K HN 0.478 nan 8.250 nan 0.000 0.515 225 L N -0.679 120.513 121.223 -0.051 0.000 2.469 225 L HA 0.479 4.818 4.340 -0.001 0.000 0.256 225 L C -0.987 175.862 176.870 -0.036 0.000 1.006 225 L CA -1.172 53.641 54.840 -0.046 0.000 0.832 225 L CB 2.171 44.192 42.059 -0.064 0.000 1.421 225 L HN -0.058 nan 8.230 nan 0.000 0.410 226 N N -0.614 118.069 118.700 -0.029 0.000 3.533 226 N HA 0.749 5.489 4.740 -0.001 0.000 0.229 226 N C -1.287 174.214 175.510 -0.016 0.000 1.418 226 N CA 0.325 53.362 53.050 -0.022 0.000 0.880 226 N CB 2.355 40.832 38.487 -0.017 0.000 1.415 226 N HN 0.892 nan 8.380 nan 0.000 0.491 227 G N -0.359 108.434 108.800 -0.012 0.000 2.427 227 G HA2 0.624 4.583 3.960 -0.001 0.000 0.306 227 G HA3 0.624 4.583 3.960 -0.001 0.000 0.306 227 G C -1.437 173.461 174.900 -0.003 0.000 1.280 227 G CA -0.052 45.045 45.100 -0.005 0.000 0.837 227 G HN 0.796 nan 8.290 nan 0.000 0.482 228 M N -1.706 117.896 119.600 0.003 0.000 2.924 228 M HA 0.909 5.388 4.480 -0.001 0.000 0.271 228 M C -1.017 175.290 176.300 0.012 0.000 1.280 228 M CA -1.030 54.272 55.300 0.002 0.000 0.813 228 M CB 1.759 34.359 32.600 0.000 0.000 1.658 228 M HN 1.670 nan 8.290 nan 0.000 0.467 229 A N 1.104 123.928 122.820 0.008 0.000 2.423 229 A HA 0.958 5.278 4.320 -0.001 0.000 0.304 229 A C -1.326 176.269 177.584 0.018 0.000 1.104 229 A CA -0.866 51.182 52.037 0.020 0.000 0.757 229 A CB 2.121 21.119 19.000 -0.003 0.000 1.313 229 A HN 0.919 nan 8.150 nan 0.000 0.423 230 M N 2.484 122.107 119.600 0.037 0.000 2.149 230 M HA 0.330 4.809 4.480 -0.001 0.000 0.273 230 M C -0.839 175.497 176.300 0.060 0.000 0.972 230 M CA -0.389 54.930 55.300 0.032 0.000 0.984 230 M CB 1.911 34.526 32.600 0.023 0.000 1.699 230 M HN 0.656 nan 8.290 nan 0.000 0.462 231 R N 2.435 122.970 120.500 0.058 0.000 2.297 231 R HA 0.667 5.007 4.340 -0.001 0.000 0.308 231 R C -0.313 176.042 176.300 0.092 0.000 1.029 231 R CA -0.416 55.743 56.100 0.098 0.000 0.929 231 R CB 1.481 31.836 30.300 0.091 0.000 1.046 231 R HN 0.609 nan 8.270 nan 0.000 0.461 232 V N 0.081 120.051 119.914 0.095 0.000 3.166 232 V HA 0.519 4.638 4.120 -0.001 0.000 0.317 232 V C -2.291 173.888 176.094 0.142 0.000 1.136 232 V CA -2.648 59.704 62.300 0.087 0.000 1.035 232 V CB 2.005 33.854 31.823 0.045 0.000 1.110 232 V HN 0.445 nan 8.190 nan 0.000 0.450 233 P HA 0.139 nan 4.420 nan 0.000 0.277 233 P C -0.144 177.230 177.300 0.123 0.000 1.617 233 P CA 0.561 63.805 63.100 0.240 0.000 0.829 233 P CB -0.937 30.854 31.700 0.153 0.000 1.774 234 T N -3.344 111.133 114.554 -0.129 0.000 2.855 234 T HA 0.383 4.732 4.350 -0.001 0.000 0.281 234 T C -2.014 172.177 174.700 -0.847 0.000 1.007 234 T CA -2.439 59.482 62.100 -0.299 0.000 1.009 234 T CB 2.150 70.909 68.868 -0.181 0.000 0.983 234 T HN -0.127 nan 8.240 nan 0.000 0.455 235 P HA 0.119 nan 4.420 nan 0.000 0.236 235 P C -0.087 176.954 177.300 -0.432 0.000 1.177 235 P CA 0.441 63.104 63.100 -0.729 0.000 0.773 235 P CB 0.117 31.689 31.700 -0.214 0.000 0.878 236 N N -1.550 116.953 118.700 -0.328 0.000 3.049 236 N HA 0.316 5.055 4.740 -0.001 0.000 0.244 236 N C -2.036 173.358 175.510 -0.193 0.000 1.203 236 N CA -0.252 52.664 53.050 -0.222 0.000 0.945 236 N CB 1.054 39.442 38.487 -0.166 0.000 1.616 236 N HN -0.265 nan 8.380 nan 0.000 0.505 237 V N 0.397 120.185 119.914 -0.210 0.000 3.231 237 V HA -0.050 4.069 4.120 -0.001 0.000 0.466 237 V C -0.766 175.118 176.094 -0.349 0.000 0.682 237 V CA -0.019 62.154 62.300 -0.212 0.000 2.006 237 V CB -1.226 30.551 31.823 -0.077 0.000 2.469 237 V HN 0.784 nan 8.190 nan 0.000 0.497 238 S N 2.375 117.685 115.700 -0.650 0.000 2.671 238 S HA 0.921 5.391 4.470 -0.001 0.000 0.299 238 S C -0.561 173.658 174.600 -0.636 0.000 1.116 238 S CA -0.343 57.373 58.200 -0.806 0.000 0.912 238 S CB 2.554 64.921 63.200 -1.388 0.000 1.130 238 S HN 1.719 nan 8.310 nan 0.000 0.501 239 V N 1.675 121.381 119.914 -0.346 0.000 2.686 239 V HA 0.637 4.757 4.120 -0.001 0.000 0.306 239 V C -1.271 174.806 176.094 -0.029 0.000 1.065 239 V CA -0.450 61.679 62.300 -0.286 0.000 0.894 239 V CB 1.723 33.088 31.823 -0.763 0.000 1.004 239 V HN 0.676 nan 8.190 nan 0.000 0.424 240 V N 5.337 125.307 119.914 0.092 0.000 2.481 240 V HA 0.508 4.627 4.120 -0.001 0.000 0.286 240 V C -0.469 175.621 176.094 -0.006 0.000 1.042 240 V CA -0.216 62.155 62.300 0.118 0.000 0.928 240 V CB 1.835 33.785 31.823 0.213 0.000 0.986 240 V HN 0.999 nan 8.190 nan 0.000 0.462 241 D N 4.403 124.809 120.400 0.009 0.000 2.408 241 D HA 0.348 4.987 4.640 -0.001 0.000 0.261 241 D C -0.967 175.353 176.300 0.033 0.000 1.190 241 D CA -0.333 53.653 54.000 -0.024 0.000 0.910 241 D CB 1.131 41.893 40.800 -0.062 0.000 1.097 241 D HN 0.334 nan 8.370 nan 0.000 0.522 242 L N 3.614 124.890 121.223 0.088 0.000 2.309 242 L HA 0.630 4.969 4.340 -0.001 0.000 0.282 242 L C -1.264 175.648 176.870 0.071 0.000 1.036 242 L CA -0.573 54.329 54.840 0.105 0.000 0.806 242 L CB 1.746 43.924 42.059 0.197 0.000 1.220 242 L HN 0.173 nan 8.230 nan 0.000 0.429 243 V N 5.480 125.419 119.914 0.042 0.000 2.350 243 V HA 0.796 4.915 4.120 -0.001 0.000 0.285 243 V C 0.021 176.132 176.094 0.028 0.000 1.014 243 V CA -0.273 62.042 62.300 0.026 0.000 0.831 243 V CB 0.964 32.792 31.823 0.008 0.000 1.000 243 V HN 0.950 nan 8.190 nan 0.000 0.433 244 A N 3.693 126.535 122.820 0.037 0.000 2.350 244 A HA 0.831 5.151 4.320 -0.001 0.000 0.324 244 A C -0.382 177.217 177.584 0.025 0.000 1.118 244 A CA -0.682 51.376 52.037 0.035 0.000 0.783 244 A CB 1.467 20.502 19.000 0.059 0.000 1.236 244 A HN 0.820 nan 8.150 nan 0.000 0.457 245 E N 2.175 122.388 120.200 0.022 0.000 2.001 245 E HA 0.436 4.785 4.350 -0.001 0.000 0.279 245 E C -0.913 175.708 176.600 0.035 0.000 1.045 245 E CA -0.260 56.151 56.400 0.019 0.000 0.833 245 E CB 0.064 29.772 29.700 0.014 0.000 1.077 245 E HN 0.425 nan 8.360 nan 0.000 0.397 246 L N 3.840 125.084 121.223 0.035 0.000 2.466 246 L HA 0.221 4.560 4.340 -0.001 0.000 0.257 246 L C 1.470 178.380 176.870 0.068 0.000 1.189 246 L CA 0.503 55.383 54.840 0.067 0.000 0.813 246 L CB 0.963 43.046 42.059 0.040 0.000 1.118 246 L HN 0.748 nan 8.230 nan 0.000 0.471 247 E N 0.335 120.597 120.200 0.103 0.000 2.122 247 E HA -0.051 4.298 4.350 -0.001 0.000 0.190 247 E C 0.301 176.946 176.600 0.074 0.000 0.977 247 E CA 0.631 57.081 56.400 0.085 0.000 0.820 247 E CB 0.322 30.081 29.700 0.097 0.000 0.770 247 E HN 0.438 nan 8.360 nan 0.000 0.462 248 K N 1.012 121.474 120.400 0.104 0.000 2.123 248 K HA 0.153 4.473 4.320 -0.001 0.000 0.259 248 K C -1.008 175.619 176.600 0.044 0.000 0.960 248 K CA -0.402 55.941 56.287 0.094 0.000 0.872 248 K CB 1.263 33.862 32.500 0.166 0.000 1.079 248 K HN -0.110 nan 8.250 nan 0.000 0.440 249 E N 2.461 122.674 120.200 0.022 0.000 2.257 249 E HA 0.131 4.481 4.350 -0.001 0.000 0.278 249 E C -0.268 176.305 176.600 -0.044 0.000 1.049 249 E CA -0.518 55.872 56.400 -0.016 0.000 0.876 249 E CB 1.171 30.867 29.700 -0.006 0.000 1.035 249 E HN 0.426 nan 8.360 nan 0.000 0.419 250 V N -0.029 119.815 119.914 -0.116 0.000 3.158 250 V HA 0.702 4.822 4.120 -0.001 0.000 0.311 250 V C -0.033 175.977 176.094 -0.140 0.000 1.181 250 V CA -0.960 61.233 62.300 -0.179 0.000 1.054 250 V CB 1.827 33.364 31.823 -0.477 0.000 1.085 250 V HN 0.708 nan 8.190 nan 0.000 0.446 251 T N -2.359 112.120 114.554 -0.124 0.000 2.942 251 T HA 0.596 4.946 4.350 -0.001 0.000 0.289 251 T C 0.861 175.511 174.700 -0.084 0.000 1.044 251 T CA -0.071 61.982 62.100 -0.078 0.000 1.023 251 T CB 1.544 70.391 68.868 -0.036 0.000 1.123 251 T HN 0.652 nan 8.240 nan 0.000 0.512 252 V N 1.547 121.430 119.914 -0.051 0.000 2.282 252 V HA -0.206 3.914 4.120 -0.001 0.000 0.249 252 V C 2.634 178.725 176.094 -0.004 0.000 1.057 252 V CA 2.396 64.678 62.300 -0.031 0.000 1.032 252 V CB -1.141 30.675 31.823 -0.012 0.000 0.645 252 V HN 0.954 nan 8.190 nan 0.000 0.447 253 E N -0.041 120.162 120.200 0.006 0.000 2.160 253 E HA -0.245 4.104 4.350 -0.001 0.000 0.195 253 E C 2.138 178.758 176.600 0.032 0.000 0.991 253 E CA 1.500 57.916 56.400 0.027 0.000 0.810 253 E CB -0.255 29.458 29.700 0.022 0.000 0.742 253 E HN 0.722 nan 8.360 nan 0.000 0.466 254 E N 0.179 120.387 120.200 0.013 0.000 2.076 254 E HA -0.093 4.256 4.350 -0.001 0.000 0.190 254 E C 1.888 178.546 176.600 0.095 0.000 0.979 254 E CA 0.682 57.113 56.400 0.053 0.000 0.807 254 E CB 0.257 29.969 29.700 0.020 0.000 0.761 254 E HN 0.102 nan 8.360 nan 0.000 0.454 255 V N 1.473 121.360 119.914 -0.044 0.000 2.307 255 V HA -0.256 3.864 4.120 -0.001 0.000 0.245 255 V C 1.902 178.074 176.094 0.130 0.000 1.045 255 V CA 1.981 64.273 62.300 -0.013 0.000 1.024 255 V CB -0.625 31.129 31.823 -0.114 0.000 0.651 255 V HN 0.324 nan 8.190 nan 0.000 0.449 256 N N -0.240 118.520 118.700 0.101 0.000 2.309 256 N HA -0.090 4.649 4.740 -0.001 0.000 0.182 256 N C 1.867 177.388 175.510 0.019 0.000 1.018 256 N CA 0.976 54.120 53.050 0.155 0.000 0.876 256 N CB -0.126 38.489 38.487 0.213 0.000 0.972 256 N HN 0.494 nan 8.380 nan 0.000 0.434 257 A N 1.093 123.926 122.820 0.022 0.000 1.897 257 A HA 0.063 4.383 4.320 -0.001 0.000 0.215 257 A C 2.291 179.851 177.584 -0.039 0.000 1.181 257 A CA 1.410 53.423 52.037 -0.040 0.000 0.620 257 A CB -0.640 18.367 19.000 0.011 0.000 0.821 257 A HN 0.318 nan 8.150 nan 0.000 0.443 258 A N -0.219 122.643 122.820 0.069 0.000 1.933 258 A HA -0.021 4.298 4.320 -0.001 0.000 0.218 258 A C 2.137 179.736 177.584 0.026 0.000 1.175 258 A CA 1.480 53.554 52.037 0.061 0.000 0.628 258 A CB -0.545 18.549 19.000 0.157 0.000 0.814 258 A HN 0.473 nan 8.150 nan 0.000 0.444 259 L N -1.085 120.166 121.223 0.045 0.000 2.109 259 L HA -0.121 4.218 4.340 -0.001 0.000 0.207 259 L C 2.550 179.363 176.870 -0.094 0.000 1.086 259 L CA 1.548 56.418 54.840 0.050 0.000 0.760 259 L CB -0.372 41.781 42.059 0.157 0.000 0.910 259 L HN 0.303 nan 8.230 nan 0.000 0.437 260 K N 1.040 121.211 120.400 -0.381 0.000 2.026 260 K HA -0.120 4.200 4.320 -0.001 0.000 0.208 260 K C 2.046 178.511 176.600 -0.225 0.000 1.048 260 K CA 1.744 57.678 56.287 -0.588 0.000 0.929 260 K CB -0.539 31.449 32.500 -0.854 0.000 0.713 260 K HN 0.177 nan 8.250 nan 0.000 0.439 261 A N 0.816 123.545 122.820 -0.153 0.000 1.859 261 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 261 A C 2.456 180.012 177.584 -0.047 0.000 1.198 261 A CA 2.862 54.851 52.037 -0.081 0.000 0.629 261 A CB -1.474 17.490 19.000 -0.060 0.000 0.830 261 A HN 0.476 nan 8.150 nan 0.000 0.446 262 A N -0.485 122.317 122.820 -0.030 0.000 1.940 262 A HA 0.110 4.429 4.320 -0.001 0.000 0.219 262 A C 2.503 180.096 177.584 0.015 0.000 1.176 262 A CA 2.363 54.399 52.037 -0.002 0.000 0.631 262 A CB -1.051 17.960 19.000 0.019 0.000 0.814 262 A HN 1.226 nan 8.150 nan 0.000 0.446 263 A N 0.533 123.366 122.820 0.021 0.000 1.933 263 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 263 A C 1.813 179.419 177.584 0.037 0.000 1.175 263 A CA 1.612 53.681 52.037 0.054 0.000 0.628 263 A CB -0.476 18.584 19.000 0.100 0.000 0.814 263 A HN 0.798 nan 8.150 nan 0.000 0.444 264 E N -1.234 118.971 120.200 0.009 0.000 2.465 264 E HA 0.380 4.730 4.350 -0.001 0.000 0.195 264 E C 0.909 177.511 176.600 0.002 0.000 1.028 264 E CA 0.287 56.692 56.400 0.008 0.000 0.899 264 E CB 0.135 29.833 29.700 -0.003 0.000 1.032 264 E HN 0.390 nan 8.360 nan 0.000 0.468 265 G N 1.500 110.301 108.800 0.002 0.000 2.890 265 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.199 265 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.199 265 G C 0.723 175.626 174.900 0.005 0.000 1.729 265 G CA 0.075 45.175 45.100 -0.001 0.000 0.767 265 G HN 0.156 nan 8.290 nan 0.000 0.804 266 E N -0.335 119.866 120.200 0.001 0.000 2.171 266 E HA -0.043 4.306 4.350 -0.001 0.000 0.197 266 E C 1.544 178.149 176.600 0.009 0.000 0.997 266 E CA 0.843 57.245 56.400 0.003 0.000 0.810 266 E CB -0.125 29.574 29.700 -0.003 0.000 0.738 266 E HN 0.316 nan 8.360 nan 0.000 0.467 267 L N 0.612 121.846 121.223 0.017 0.000 2.910 267 L HA 0.206 4.546 4.340 -0.001 0.000 0.252 267 L C 0.504 177.394 176.870 0.033 0.000 1.195 267 L CA -0.393 54.462 54.840 0.026 0.000 1.003 267 L CB 0.325 42.407 42.059 0.040 0.000 1.328 267 L HN -0.083 nan 8.230 nan 0.000 0.540 268 K N 0.708 121.125 120.400 0.029 0.000 2.524 268 K HA 0.116 4.435 4.320 -0.001 0.000 0.279 268 K C 1.241 177.860 176.600 0.031 0.000 0.993 268 K CA 1.261 57.568 56.287 0.033 0.000 1.030 268 K CB 0.434 32.949 32.500 0.025 0.000 0.891 268 K HN 0.279 nan 8.250 nan 0.000 0.488 269 G N 3.241 112.062 108.800 0.036 0.000 2.284 269 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.230 269 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.230 269 G C 0.813 175.735 174.900 0.036 0.000 1.021 269 G CA 0.374 45.492 45.100 0.030 0.000 0.619 269 G HN 0.611 nan 8.290 nan 0.000 0.510 270 I N -0.404 120.192 120.570 0.042 0.000 3.136 270 I HA 0.424 4.593 4.170 -0.001 0.000 0.262 270 I C 0.734 176.899 176.117 0.079 0.000 1.132 270 I CA 0.133 61.463 61.300 0.049 0.000 1.450 270 I CB 0.378 38.395 38.000 0.028 0.000 1.315 270 I HN 0.161 nan 8.210 nan 0.000 0.460 271 L N 1.416 122.691 121.223 0.087 0.000 2.305 271 L HA 0.746 5.086 4.340 -0.001 0.000 0.284 271 L C -0.222 176.722 176.870 0.124 0.000 1.013 271 L CA -0.222 54.689 54.840 0.120 0.000 0.819 271 L CB 1.137 43.277 42.059 0.134 0.000 1.227 271 L HN 0.061 nan 8.230 nan 0.000 0.417 272 A N 4.288 127.196 122.820 0.146 0.000 2.322 272 A HA 0.675 4.995 4.320 -0.001 0.000 0.327 272 A C -1.849 175.870 177.584 0.225 0.000 1.134 272 A CA -0.442 51.694 52.037 0.165 0.000 0.831 272 A CB 0.966 20.059 19.000 0.156 0.000 1.288 272 A HN 0.726 nan 8.150 nan 0.000 0.472 273 Y N 0.517 120.863 120.300 0.077 0.000 2.346 273 Y HA 0.573 5.122 4.550 -0.001 0.000 0.332 273 Y C -0.212 175.737 175.900 0.081 0.000 0.985 273 Y CA -0.254 57.888 58.100 0.068 0.000 1.112 273 Y CB 1.826 40.315 38.460 0.048 0.000 1.170 273 Y HN 0.673 nan 8.280 nan 0.000 0.447 274 S N 4.125 119.642 115.700 -0.304 0.000 2.482 274 S HA 0.418 4.887 4.470 -0.001 0.000 0.303 274 S C -0.271 174.115 174.600 -0.357 0.000 1.091 274 S CA -0.562 57.520 58.200 -0.196 0.000 1.057 274 S CB 1.050 64.270 63.200 0.035 0.000 1.031 274 S HN 0.859 nan 8.310 nan 0.000 0.485 275 E N 1.921 122.012 120.200 -0.181 0.000 2.624 275 E HA 0.175 4.525 4.350 -0.001 0.000 0.210 275 E C -0.489 176.086 176.600 -0.042 0.000 0.997 275 E CA -0.187 56.141 56.400 -0.120 0.000 0.999 275 E CB 0.590 30.274 29.700 -0.027 0.000 1.040 275 E HN 0.553 nan 8.360 nan 0.000 0.469 276 E N 2.262 122.445 120.200 -0.028 0.000 2.242 276 E HA 0.179 4.528 4.350 -0.001 0.000 0.275 276 E C -2.177 174.432 176.600 0.015 0.000 1.002 276 E CA -2.132 54.261 56.400 -0.011 0.000 0.841 276 E CB 1.457 31.140 29.700 -0.028 0.000 1.109 276 E HN -0.054 nan 8.360 nan 0.000 0.394 277 P HA 0.189 nan 4.420 nan 0.000 0.225 277 P C -0.311 177.009 177.300 0.034 0.000 1.813 277 P CA 0.075 63.196 63.100 0.035 0.000 1.013 277 P CB -0.149 31.562 31.700 0.018 0.000 1.961 278 L N 1.331 122.586 121.223 0.053 0.000 2.454 278 L HA 0.593 4.933 4.340 -0.001 0.000 0.256 278 L C 1.111 177.981 176.870 -0.001 0.000 1.136 278 L CA -1.088 53.744 54.840 -0.014 0.000 0.804 278 L CB 1.125 43.132 42.059 -0.085 0.000 1.181 278 L HN 0.028 nan 8.230 nan 0.000 0.469 279 V N -2.830 116.994 119.914 -0.150 0.000 3.155 279 V HA 0.422 4.542 4.120 -0.001 0.000 0.313 279 V C 0.907 176.722 176.094 -0.465 0.000 1.162 279 V CA 0.030 62.238 62.300 -0.153 0.000 1.048 279 V CB 1.466 33.269 31.823 -0.033 0.000 1.092 279 V HN 0.907 nan 8.190 nan 0.000 0.447 280 S N 0.690 116.174 115.700 -0.359 0.000 2.369 280 S HA -0.247 4.222 4.470 -0.001 0.000 0.225 280 S C 1.844 176.305 174.600 -0.232 0.000 1.043 280 S CA 1.903 59.899 58.200 -0.340 0.000 1.074 280 S CB -0.815 62.390 63.200 0.008 0.000 0.962 280 S HN 0.830 nan 8.310 nan 0.000 0.433 281 R N 1.837 122.240 120.500 -0.161 0.000 2.185 281 R HA -0.085 4.254 4.340 -0.001 0.000 0.247 281 R C 1.691 177.881 176.300 -0.183 0.000 1.159 281 R CA 1.523 57.539 56.100 -0.140 0.000 0.988 281 R CB -1.414 28.821 30.300 -0.109 0.000 0.871 281 R HN 0.613 nan 8.270 nan 0.000 0.458 282 D N -0.785 119.455 120.400 -0.267 0.000 2.264 282 D HA -0.138 4.501 4.640 -0.001 0.000 0.208 282 D C 0.888 176.844 176.300 -0.574 0.000 0.966 282 D CA 1.008 54.767 54.000 -0.400 0.000 0.864 282 D CB -0.075 40.436 40.800 -0.482 0.000 0.933 282 D HN 0.340 nan 8.370 nan 0.000 0.499 283 Y N -0.103 119.995 120.300 -0.337 0.000 2.524 283 Y HA 0.146 4.695 4.550 -0.001 0.000 0.266 283 Y C 0.523 176.345 175.900 -0.130 0.000 1.180 283 Y CA -0.684 57.271 58.100 -0.242 0.000 1.244 283 Y CB -0.053 38.229 38.460 -0.297 0.000 1.125 283 Y HN -0.245 nan 8.280 nan 0.000 0.524 284 N N 1.230 119.906 118.700 -0.041 0.000 2.400 284 N HA 0.287 5.026 4.740 -0.001 0.000 0.267 284 N C 0.835 176.371 175.510 0.043 0.000 1.208 284 N CA 1.218 54.276 53.050 0.014 0.000 0.951 284 N CB 0.189 38.656 38.487 -0.032 0.000 1.227 284 N HN 0.532 nan 8.380 nan 0.000 0.488 285 G N 1.445 110.298 108.800 0.088 0.000 2.205 285 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.180 285 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.180 285 G C -0.233 174.644 174.900 -0.039 0.000 1.004 285 G CA -0.039 45.081 45.100 0.034 0.000 0.670 285 G HN 0.558 nan 8.290 nan 0.000 0.496 286 S N 1.070 116.769 115.700 -0.003 0.000 2.549 286 S HA 0.425 4.894 4.470 -0.001 0.000 0.283 286 S C 1.581 176.141 174.600 -0.066 0.000 1.320 286 S CA 0.633 58.829 58.200 -0.007 0.000 1.058 286 S CB 1.562 64.843 63.200 0.135 0.000 0.882 286 S HN 0.963 nan 8.310 nan 0.000 0.498 287 T N -1.516 112.932 114.554 -0.177 0.000 3.057 287 T HA 0.074 4.423 4.350 -0.001 0.000 0.254 287 T C 0.824 175.469 174.700 -0.091 0.000 1.094 287 T CA 0.211 62.102 62.100 -0.349 0.000 1.088 287 T CB -0.643 67.855 68.868 -0.616 0.000 0.934 287 T HN 0.548 nan 8.240 nan 0.000 0.497 288 V N 0.835 120.747 119.914 -0.003 0.000 2.963 288 V HA 0.385 4.505 4.120 -0.001 0.000 0.306 288 V C 1.171 177.333 176.094 0.114 0.000 1.077 288 V CA -0.201 62.136 62.300 0.062 0.000 1.124 288 V CB 0.832 32.707 31.823 0.087 0.000 0.987 288 V HN 0.269 nan 8.190 nan 0.000 0.487 289 S N 1.531 117.297 115.700 0.109 0.000 2.496 289 S HA 0.131 4.601 4.470 -0.001 0.000 0.224 289 S C 0.799 175.487 174.600 0.146 0.000 0.996 289 S CA 0.915 59.190 58.200 0.125 0.000 0.927 289 S CB -0.055 63.191 63.200 0.077 0.000 0.774 289 S HN 1.011 nan 8.310 nan 0.000 0.524 290 S N 0.469 116.264 115.700 0.159 0.000 2.584 290 S HA 0.442 4.911 4.470 -0.001 0.000 0.280 290 S C -1.390 173.303 174.600 0.154 0.000 1.162 290 S CA -0.538 57.767 58.200 0.174 0.000 0.951 290 S CB 1.515 64.839 63.200 0.208 0.000 1.108 290 S HN 0.070 nan 8.310 nan 0.000 0.464 291 T N 5.162 119.793 114.554 0.129 0.000 2.847 291 T HA 0.423 4.772 4.350 -0.001 0.000 0.291 291 T C -0.259 174.458 174.700 0.028 0.000 0.998 291 T CA -0.529 61.645 62.100 0.124 0.000 0.967 291 T CB 0.485 69.481 68.868 0.214 0.000 0.954 291 T HN 0.520 nan 8.240 nan 0.000 0.441 292 I N 3.082 123.648 120.570 -0.006 0.000 2.517 292 I HA 0.080 4.249 4.170 -0.001 0.000 0.285 292 I C 0.799 176.833 176.117 -0.139 0.000 1.106 292 I CA -0.336 60.890 61.300 -0.123 0.000 1.402 292 I CB 0.040 38.029 38.000 -0.017 0.000 1.399 292 I HN 0.711 nan 8.210 nan 0.000 0.535 293 D N 5.621 125.934 120.400 -0.146 0.000 2.470 293 D HA 0.339 4.978 4.640 -0.001 0.000 0.226 293 D C 1.295 177.506 176.300 -0.149 0.000 1.196 293 D CA -0.028 53.930 54.000 -0.071 0.000 0.979 293 D CB 0.794 41.563 40.800 -0.051 0.000 1.059 293 D HN 0.638 nan 8.370 nan 0.000 0.515 294 A N 3.612 126.272 122.820 -0.267 0.000 1.958 294 A HA -0.205 4.115 4.320 -0.001 0.000 0.221 294 A C 2.063 179.590 177.584 -0.094 0.000 1.178 294 A CA 1.091 52.984 52.037 -0.240 0.000 0.642 294 A CB -0.509 18.175 19.000 -0.526 0.000 0.816 294 A HN 0.688 nan 8.150 nan 0.000 0.453 295 L N -0.668 120.508 121.223 -0.078 0.000 2.131 295 L HA -0.129 4.211 4.340 -0.001 0.000 0.210 295 L C 2.520 179.371 176.870 -0.032 0.000 1.092 295 L CA 1.377 56.198 54.840 -0.032 0.000 0.759 295 L CB -0.310 41.743 42.059 -0.010 0.000 0.903 295 L HN 0.307 nan 8.230 nan 0.000 0.435 296 S N -1.472 114.197 115.700 -0.052 0.000 2.496 296 S HA -0.023 4.446 4.470 -0.001 0.000 0.224 296 S C 0.903 175.464 174.600 -0.064 0.000 0.996 296 S CA 0.177 58.338 58.200 -0.064 0.000 0.927 296 S CB -0.149 62.988 63.200 -0.104 0.000 0.774 296 S HN 0.356 nan 8.310 nan 0.000 0.524 297 T N 4.315 118.835 114.554 -0.058 0.000 2.871 297 T HA 0.231 4.580 4.350 -0.001 0.000 0.296 297 T C -0.154 174.527 174.700 -0.031 0.000 0.998 297 T CA 0.582 62.657 62.100 -0.043 0.000 1.162 297 T CB -0.184 68.677 68.868 -0.013 0.000 0.947 297 T HN 0.442 nan 8.240 nan 0.000 0.536 298 M N 2.363 121.942 119.600 -0.035 0.000 2.520 298 M HA 0.774 5.253 4.480 -0.001 0.000 0.283 298 M C -2.142 174.137 176.300 -0.035 0.000 1.237 298 M CA -0.944 54.337 55.300 -0.031 0.000 0.885 298 M CB 2.032 34.615 32.600 -0.028 0.000 1.727 298 M HN 0.271 nan 8.290 nan 0.000 0.468 299 V N 3.272 123.165 119.914 -0.036 0.000 2.876 299 V HA 0.665 4.784 4.120 -0.001 0.000 0.312 299 V C -0.756 175.319 176.094 -0.033 0.000 1.085 299 V CA -0.599 61.675 62.300 -0.043 0.000 0.945 299 V CB 2.343 34.127 31.823 -0.063 0.000 1.017 299 V HN 0.868 nan 8.190 nan 0.000 0.428 300 I N 1.550 122.103 120.570 -0.029 0.000 2.545 300 I HA 0.463 4.632 4.170 -0.001 0.000 0.292 300 I C 0.005 176.110 176.117 -0.021 0.000 1.040 300 I CA -0.434 60.853 61.300 -0.022 0.000 1.068 300 I CB 1.836 39.826 38.000 -0.017 0.000 1.251 300 I HN 0.764 nan 8.210 nan 0.000 0.424 301 D N 4.388 124.777 120.400 -0.018 0.000 2.837 301 D HA -0.188 4.451 4.640 -0.001 0.000 0.230 301 D C 1.258 177.547 176.300 -0.019 0.000 1.152 301 D CA 1.541 55.532 54.000 -0.015 0.000 0.736 301 D CB -0.569 40.224 40.800 -0.011 0.000 1.084 301 D HN 1.118 nan 8.370 nan 0.000 0.429 302 G N -0.566 108.218 108.800 -0.027 0.000 2.216 302 G HA2 -0.466 3.493 3.960 -0.001 0.000 0.269 302 G HA3 -0.466 3.493 3.960 -0.001 0.000 0.269 302 G C 1.104 175.979 174.900 -0.042 0.000 0.981 302 G CA 1.249 46.327 45.100 -0.036 0.000 0.658 302 G HN 0.534 nan 8.290 nan 0.000 0.539 303 K N -1.457 118.924 120.400 -0.032 0.000 2.464 303 K HA 0.380 4.699 4.320 -0.001 0.000 0.206 303 K C 0.918 177.503 176.600 -0.025 0.000 1.186 303 K CA -0.116 56.156 56.287 -0.026 0.000 0.990 303 K CB 0.523 33.018 32.500 -0.008 0.000 1.003 303 K HN 0.426 nan 8.250 nan 0.000 0.562 304 M N 2.060 121.645 119.600 -0.025 0.000 2.238 304 M HA 0.298 4.778 4.480 -0.001 0.000 0.350 304 M C -1.326 174.957 176.300 -0.028 0.000 1.138 304 M CA -0.479 54.810 55.300 -0.018 0.000 1.040 304 M CB 1.683 34.276 32.600 -0.012 0.000 1.639 304 M HN -0.175 nan 8.290 nan 0.000 0.451 305 V N 4.875 124.777 119.914 -0.020 0.000 3.040 305 V HA 0.684 4.804 4.120 -0.001 0.000 0.312 305 V C -1.694 174.398 176.094 -0.004 0.000 1.115 305 V CA -0.667 61.618 62.300 -0.025 0.000 0.998 305 V CB 2.490 34.289 31.823 -0.040 0.000 1.042 305 V HN 0.951 nan 8.190 nan 0.000 0.433 306 K N 3.871 124.263 120.400 -0.013 0.000 2.471 306 K HA 0.787 5.106 4.320 -0.001 0.000 0.252 306 K C -2.210 174.371 176.600 -0.031 0.000 0.938 306 K CA -0.521 55.758 56.287 -0.013 0.000 0.796 306 K CB 2.109 34.592 32.500 -0.027 0.000 1.161 306 K HN 0.554 nan 8.250 nan 0.000 0.425 307 V N 4.136 124.032 119.914 -0.030 0.000 2.588 307 V HA 0.414 4.534 4.120 -0.001 0.000 0.304 307 V C -0.810 175.165 176.094 -0.198 0.000 1.042 307 V CA -0.939 61.290 62.300 -0.119 0.000 0.877 307 V CB 1.857 33.613 31.823 -0.112 0.000 0.996 307 V HN 0.554 nan 8.190 nan 0.000 0.425 308 V N 3.335 123.085 119.914 -0.274 0.000 2.417 308 V HA 0.667 4.786 4.120 -0.001 0.000 0.291 308 V C -0.000 175.818 176.094 -0.460 0.000 1.024 308 V CA -0.170 61.927 62.300 -0.338 0.000 0.861 308 V CB 1.899 33.525 31.823 -0.329 0.000 0.985 308 V HN 0.880 nan 8.190 nan 0.000 0.436 309 S N 4.198 119.625 115.700 -0.454 0.000 2.538 309 S HA 0.681 5.150 4.470 -0.001 0.000 0.288 309 S C -1.330 173.118 174.600 -0.253 0.000 1.108 309 S CA -0.571 57.406 58.200 -0.372 0.000 0.971 309 S CB 0.831 63.831 63.200 -0.334 0.000 1.041 309 S HN 0.540 nan 8.310 nan 0.000 0.483 310 W N 3.669 124.839 121.300 -0.217 0.000 2.359 310 W HA 0.644 5.303 4.660 -0.001 0.000 0.344 310 W C -0.650 175.860 176.519 -0.014 0.000 1.170 310 W CA -0.427 56.740 57.345 -0.297 0.000 1.296 310 W CB 0.836 29.708 29.460 -0.981 0.000 1.197 310 W HN 0.674 nan 8.180 nan 0.000 0.618 311 Y N -0.530 119.841 120.300 0.119 0.000 2.424 311 Y HA 0.227 4.777 4.550 -0.001 0.000 0.323 311 Y C -1.174 174.789 175.900 0.105 0.000 1.174 311 Y CA -2.020 56.144 58.100 0.107 0.000 1.060 311 Y CB 0.384 38.903 38.460 0.099 0.000 1.314 311 Y HN 0.353 nan 8.280 nan 0.000 0.439 312 D N 3.957 124.467 120.400 0.184 0.000 2.336 312 D HA 0.038 4.677 4.640 -0.001 0.000 0.249 312 D C 0.622 177.025 176.300 0.172 0.000 1.213 312 D CA 0.109 54.171 54.000 0.102 0.000 0.870 312 D CB 0.811 41.699 40.800 0.146 0.000 1.076 312 D HN 0.846 nan 8.370 nan 0.000 0.483 313 N N 3.778 122.516 118.700 0.063 0.000 2.289 313 N HA -0.185 4.554 4.740 -0.001 0.000 0.184 313 N C 0.818 176.469 175.510 0.234 0.000 1.016 313 N CA 1.010 54.180 53.050 0.201 0.000 0.872 313 N CB 0.045 38.571 38.487 0.064 0.000 0.973 313 N HN 0.579 nan 8.380 nan 0.000 0.433 314 E N 0.240 120.566 120.200 0.211 0.000 2.057 314 E HA 0.019 4.368 4.350 -0.001 0.000 0.190 314 E C 1.681 178.413 176.600 0.220 0.000 0.969 314 E CA 1.097 57.640 56.400 0.238 0.000 0.812 314 E CB -0.040 29.846 29.700 0.311 0.000 0.777 314 E HN 0.298 nan 8.360 nan 0.000 0.455 315 T N 0.518 115.175 114.554 0.171 0.000 2.770 315 T HA -0.086 4.263 4.350 -0.001 0.000 0.263 315 T C 1.937 176.781 174.700 0.241 0.000 1.039 315 T CA 1.226 63.408 62.100 0.137 0.000 1.142 315 T CB -0.567 68.304 68.868 0.006 0.000 0.868 315 T HN 0.321 nan 8.240 nan 0.000 0.435 316 G N -0.063 108.855 108.800 0.196 0.000 2.421 316 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.216 316 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.216 316 G C 1.411 176.442 174.900 0.219 0.000 1.171 316 G CA 0.696 45.906 45.100 0.183 0.000 0.775 316 G HN 0.509 nan 8.290 nan 0.000 0.543 317 Y N 1.968 122.359 120.300 0.152 0.000 2.145 317 Y HA -0.117 4.432 4.550 -0.001 0.000 0.286 317 Y C 3.109 179.066 175.900 0.095 0.000 1.145 317 Y CA 1.856 60.026 58.100 0.116 0.000 1.148 317 Y CB -0.221 38.314 38.460 0.125 0.000 0.981 317 Y HN 0.218 nan 8.280 nan 0.000 0.507 318 S N -0.711 115.100 115.700 0.185 0.000 2.440 318 S HA -0.200 4.270 4.470 -0.001 0.000 0.238 318 S C 1.651 176.188 174.600 -0.104 0.000 1.010 318 S CA 1.248 59.473 58.200 0.041 0.000 0.972 318 S CB -0.469 62.774 63.200 0.071 0.000 0.774 318 S HN 0.622 nan 8.310 nan 0.000 0.501 319 H N 0.311 119.342 119.070 -0.064 0.000 2.482 319 H HA 0.174 4.729 4.556 -0.001 0.000 0.286 319 H C 1.951 177.214 175.328 -0.109 0.000 1.017 319 H CA 0.598 56.605 56.048 -0.070 0.000 1.322 319 H CB 0.237 29.978 29.762 -0.035 0.000 1.426 319 H HN 0.185 nan 8.280 nan 0.000 0.546 320 R N 0.557 121.010 120.500 -0.078 0.000 2.119 320 R HA -0.023 4.316 4.340 -0.001 0.000 0.222 320 R C 2.348 178.509 176.300 -0.231 0.000 1.088 320 R CA 0.314 56.319 56.100 -0.158 0.000 0.984 320 R CB -0.696 29.481 30.300 -0.205 0.000 0.884 320 R HN 0.133 nan 8.270 nan 0.000 0.447 321 V N 0.821 120.548 119.914 -0.313 0.000 2.295 321 V HA -0.200 3.919 4.120 -0.001 0.000 0.246 321 V C 2.551 178.544 176.094 -0.168 0.000 1.049 321 V CA 1.581 63.726 62.300 -0.258 0.000 1.024 321 V CB -0.467 31.220 31.823 -0.228 0.000 0.648 321 V HN -0.001 nan 8.190 nan 0.000 0.447 322 V N 0.131 119.947 119.914 -0.162 0.000 2.343 322 V HA -0.268 3.851 4.120 -0.001 0.000 0.247 322 V C 2.296 178.328 176.094 -0.103 0.000 1.051 322 V CA 2.216 64.433 62.300 -0.139 0.000 1.036 322 V CB -0.724 30.991 31.823 -0.180 0.000 0.654 322 V HN 0.559 nan 8.190 nan 0.000 0.451 323 D N -0.106 120.239 120.400 -0.092 0.000 2.092 323 D HA -0.177 4.463 4.640 -0.001 0.000 0.193 323 D C 1.966 178.236 176.300 -0.050 0.000 0.994 323 D CA 1.423 55.389 54.000 -0.056 0.000 0.828 323 D CB -0.485 40.281 40.800 -0.057 0.000 0.963 323 D HN 0.334 nan 8.370 nan 0.000 0.450 324 L N 0.912 122.076 121.223 -0.099 0.000 2.042 324 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 324 L C 2.087 178.912 176.870 -0.074 0.000 1.076 324 L CA 2.057 56.833 54.840 -0.106 0.000 0.749 324 L CB -0.936 41.031 42.059 -0.152 0.000 0.893 324 L HN 0.004 nan 8.230 nan 0.000 0.432 325 A N -0.458 122.309 122.820 -0.090 0.000 1.908 325 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 325 A C 2.436 179.985 177.584 -0.059 0.000 1.181 325 A CA 2.015 53.999 52.037 -0.088 0.000 0.627 325 A CB -1.210 17.732 19.000 -0.097 0.000 0.818 325 A HN 0.611 nan 8.150 nan 0.000 0.445 326 A N -2.166 120.634 122.820 -0.035 0.000 2.014 326 A HA -0.018 4.302 4.320 -0.001 0.000 0.218 326 A C 2.081 179.677 177.584 0.019 0.000 1.163 326 A CA 1.475 53.503 52.037 -0.015 0.000 0.652 326 A CB -0.623 18.372 19.000 -0.010 0.000 0.808 326 A HN 0.708 nan 8.150 nan 0.000 0.449 327 Y N 0.091 120.333 120.300 -0.096 0.000 2.286 327 Y HA -0.028 4.521 4.550 -0.001 0.000 0.293 327 Y C 1.930 177.767 175.900 -0.105 0.000 1.124 327 Y CA 1.278 59.326 58.100 -0.086 0.000 1.178 327 Y CB -0.106 38.291 38.460 -0.104 0.000 1.010 327 Y HN 0.246 nan 8.280 nan 0.000 0.536 328 I N -0.154 120.370 120.570 -0.075 0.000 2.142 328 I HA -0.339 3.830 4.170 -0.001 0.000 0.240 328 I C 2.652 178.728 176.117 -0.069 0.000 1.078 328 I CA 1.297 62.482 61.300 -0.191 0.000 1.343 328 I CB -0.763 37.106 38.000 -0.219 0.000 1.046 328 I HN 0.314 nan 8.210 nan 0.000 0.405 329 A N 0.801 123.584 122.820 -0.062 0.000 1.917 329 A HA -0.289 4.030 4.320 -0.001 0.000 0.219 329 A C 2.467 180.018 177.584 -0.056 0.000 1.182 329 A CA 2.577 54.587 52.037 -0.044 0.000 0.633 329 A CB -0.974 17.998 19.000 -0.045 0.000 0.819 329 A HN 0.575 nan 8.150 nan 0.000 0.448 330 S N -0.726 114.914 115.700 -0.100 0.000 2.402 330 S HA -0.101 4.368 4.470 -0.001 0.000 0.229 330 S C 1.617 176.141 174.600 -0.127 0.000 1.021 330 S CA 1.284 59.411 58.200 -0.122 0.000 0.974 330 S CB -0.188 62.913 63.200 -0.166 0.000 0.800 330 S HN 0.461 nan 8.310 nan 0.000 0.484 331 K N 1.618 121.941 120.400 -0.129 0.000 2.459 331 K HA 0.272 4.591 4.320 -0.001 0.000 0.193 331 K C 1.003 177.612 176.600 0.014 0.000 1.030 331 K CA 0.679 56.937 56.287 -0.048 0.000 1.026 331 K CB -0.460 32.081 32.500 0.069 0.000 0.809 331 K HN 0.646 nan 8.250 nan 0.000 0.504 332 G N 1.311 110.123 108.800 0.019 0.000 3.367 332 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.686 332 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.686 332 G C -1.240 173.690 174.900 0.050 0.000 1.146 332 G CA -0.900 44.213 45.100 0.022 0.000 0.913 332 G HN -0.014 nan 8.290 nan 0.000 0.554 333 L N 0.000 121.241 121.223 0.030 0.000 2.949 333 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 333 L CA 0.000 54.858 54.840 0.030 0.000 0.813 333 L CB 0.000 42.067 42.059 0.013 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502