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 2gd1_1_R DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNDLTXDANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASC DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDLPX 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 0.000 177.572 177.584 -0.020 0.000 1.274 0 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 0 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 1 V N 2.799 122.698 119.914 -0.026 0.000 2.540 1 V HA 0.289 4.405 4.120 -0.006 0.000 0.297 1 V C -0.130 175.944 176.094 -0.034 0.000 1.024 1 V CA 0.430 62.712 62.300 -0.030 0.000 1.105 1 V CB 0.103 31.904 31.823 -0.037 0.000 0.938 1 V HN 0.491 nan 8.190 nan 0.000 0.482 2 K N 5.659 126.043 120.400 -0.026 0.000 2.276 2 K HA 0.519 4.835 4.320 -0.006 0.000 0.285 2 K C -0.784 175.787 176.600 -0.048 0.000 1.062 2 K CA -0.396 55.879 56.287 -0.021 0.000 0.918 2 K CB 1.601 34.103 32.500 0.003 0.000 1.055 2 K HN 0.580 nan 8.250 nan 0.000 0.477 3 V N 1.665 121.542 119.914 -0.061 0.000 2.667 3 V HA 0.614 4.730 4.120 -0.006 0.000 0.308 3 V C 0.299 176.322 176.094 -0.118 0.000 1.048 3 V CA -0.809 61.425 62.300 -0.111 0.000 0.928 3 V CB 2.031 33.798 31.823 -0.093 0.000 1.004 3 V HN 0.928 nan 8.190 nan 0.000 0.444 4 G N 3.181 111.808 108.800 -0.288 0.000 2.617 4 G HA2 0.754 4.710 3.960 -0.006 0.000 0.306 4 G HA3 0.754 4.710 3.960 -0.006 0.000 0.306 4 G C -1.320 173.333 174.900 -0.410 0.000 1.360 4 G CA -0.495 44.346 45.100 -0.432 0.000 0.983 4 G HN 0.574 nan 8.290 nan 0.000 0.496 5 I N 1.858 122.364 120.570 -0.106 0.000 2.382 5 I HA 0.218 4.384 4.170 -0.006 0.000 0.286 5 I C -0.622 175.593 176.117 0.162 0.000 1.002 5 I CA -0.938 60.378 61.300 0.027 0.000 1.135 5 I CB 2.077 40.193 38.000 0.193 0.000 1.288 5 I HN 0.305 nan 8.210 nan 0.000 0.448 6 N N 5.032 123.811 118.700 0.132 0.000 2.414 6 N HA 0.559 5.295 4.740 -0.006 0.000 0.256 6 N C -0.202 175.473 175.510 0.275 0.000 1.029 6 N CA 0.373 53.593 53.050 0.283 0.000 0.948 6 N CB 1.122 39.803 38.487 0.324 0.000 1.102 6 N HN 0.857 nan 8.380 nan 0.000 0.496 7 G N 2.828 111.797 108.800 0.281 0.000 3.439 7 G HA2 -0.181 3.775 3.960 -0.006 0.000 0.686 7 G HA3 -0.181 3.775 3.960 -0.006 0.000 0.686 7 G C -0.766 174.333 174.900 0.332 0.000 1.075 7 G CA -0.763 44.496 45.100 0.265 0.000 0.926 7 G HN 0.474 nan 8.290 nan 0.000 0.485 8 F N 3.573 123.571 119.950 0.081 0.000 2.942 8 F HA 0.521 5.044 4.527 -0.005 0.000 0.324 8 F C 1.290 177.119 175.800 0.049 0.000 1.265 8 F CA -0.124 57.907 58.000 0.050 0.000 1.255 8 F CB 0.252 39.260 39.000 0.013 0.000 1.048 8 F HN 0.724 nan 8.300 nan 0.000 0.512 9 G N 0.461 109.303 108.800 0.071 0.000 2.535 9 G HA2 0.162 4.119 3.960 -0.006 0.000 0.282 9 G HA3 0.162 4.119 3.960 -0.006 0.000 0.282 9 G C 1.099 175.965 174.900 -0.057 0.000 1.350 9 G CA -0.535 44.577 45.100 0.019 0.000 1.039 9 G HN 0.288 nan 8.290 nan 0.000 0.509 10 R N -1.075 119.418 120.500 -0.011 0.000 2.115 10 R HA -0.160 4.176 4.340 -0.006 0.000 0.239 10 R C 2.488 178.787 176.300 -0.002 0.000 1.133 10 R CA 1.817 57.918 56.100 0.000 0.000 0.935 10 R CB -0.567 29.766 30.300 0.055 0.000 0.853 10 R HN 0.503 nan 8.270 nan 0.000 0.433 11 I N -0.083 120.514 120.570 0.044 0.000 2.226 11 I HA -0.199 3.968 4.170 -0.006 0.000 0.245 11 I C 2.594 178.739 176.117 0.046 0.000 1.100 11 I CA 1.620 62.968 61.300 0.079 0.000 1.374 11 I CB -0.860 37.220 38.000 0.133 0.000 1.057 11 I HN 0.390 nan 8.210 nan 0.000 0.413 12 G N 0.704 109.525 108.800 0.034 0.000 2.402 12 G HA2 -0.204 3.752 3.960 -0.006 0.000 0.216 12 G HA3 -0.204 3.752 3.960 -0.006 0.000 0.216 12 G C 1.816 176.665 174.900 -0.085 0.000 1.162 12 G CA 0.286 45.433 45.100 0.079 0.000 0.777 12 G HN 0.304 nan 8.290 nan 0.000 0.539 13 R N 0.165 120.405 120.500 -0.434 0.000 2.115 13 R HA -0.012 4.324 4.340 -0.006 0.000 0.230 13 R C 2.198 178.407 176.300 -0.153 0.000 1.111 13 R CA 1.083 56.830 56.100 -0.589 0.000 0.976 13 R CB -0.167 29.728 30.300 -0.676 0.000 0.870 13 R HN 0.250 nan 8.270 nan 0.000 0.445 14 N N 0.107 118.749 118.700 -0.097 0.000 2.300 14 N HA -0.071 4.665 4.740 -0.006 0.000 0.179 14 N C 1.770 177.227 175.510 -0.088 0.000 1.016 14 N CA 0.763 53.755 53.050 -0.097 0.000 0.876 14 N CB 0.031 38.474 38.487 -0.075 0.000 0.979 14 N HN 0.005 nan 8.380 nan 0.000 0.432 15 V N 0.879 120.778 119.914 -0.024 0.000 2.379 15 V HA -0.158 3.958 4.120 -0.006 0.000 0.245 15 V C 1.966 178.056 176.094 -0.006 0.000 1.044 15 V CA 1.042 63.320 62.300 -0.037 0.000 1.036 15 V CB -0.603 31.225 31.823 0.010 0.000 0.664 15 V HN 0.140 nan 8.190 nan 0.000 0.453 16 F N 1.463 121.398 119.950 -0.026 0.000 2.102 16 F HA -0.193 4.330 4.527 -0.006 0.000 0.298 16 F C 2.583 178.369 175.800 -0.024 0.000 1.105 16 F CA 1.806 59.833 58.000 0.045 0.000 1.239 16 F CB -0.238 38.895 39.000 0.221 0.000 0.991 16 F HN -0.029 nan 8.300 nan 0.000 0.474 17 R N 0.108 120.661 120.500 0.089 0.000 2.096 17 R HA -0.118 4.218 4.340 -0.006 0.000 0.235 17 R C 2.439 178.636 176.300 -0.170 0.000 1.127 17 R CA 1.185 57.265 56.100 -0.033 0.000 0.968 17 R CB -0.844 29.442 30.300 -0.023 0.000 0.861 17 R HN 0.404 nan 8.270 nan 0.000 0.440 18 A N 1.197 123.859 122.820 -0.263 0.000 1.930 18 A HA -0.055 4.261 4.320 -0.006 0.000 0.217 18 A C 2.341 179.768 177.584 -0.262 0.000 1.175 18 A CA 1.547 53.334 52.037 -0.417 0.000 0.627 18 A CB -0.501 18.120 19.000 -0.631 0.000 0.815 18 A HN 0.382 nan 8.150 nan 0.000 0.443 19 A N -0.404 122.267 122.820 -0.250 0.000 1.929 19 A HA 0.045 4.361 4.320 -0.006 0.000 0.216 19 A C 2.103 179.545 177.584 -0.236 0.000 1.176 19 A CA 1.149 53.051 52.037 -0.225 0.000 0.628 19 A CB -0.561 18.296 19.000 -0.238 0.000 0.816 19 A HN 0.460 nan 8.150 nan 0.000 0.444 20 L N -0.325 120.713 121.223 -0.310 0.000 2.034 20 L HA -0.290 4.046 4.340 -0.006 0.000 0.217 20 L C 2.236 179.027 176.870 -0.131 0.000 1.077 20 L CA 2.159 56.849 54.840 -0.250 0.000 0.769 20 L CB -0.368 41.558 42.059 -0.222 0.000 0.890 20 L HN 0.434 nan 8.230 nan 0.000 0.435 21 K N -0.811 119.534 120.400 -0.091 0.000 2.555 21 K HA -0.054 4.262 4.320 -0.006 0.000 0.193 21 K C 0.497 177.079 176.600 -0.030 0.000 1.032 21 K CA 0.052 56.318 56.287 -0.035 0.000 1.004 21 K CB -0.161 32.351 32.500 0.019 0.000 0.804 21 K HN 0.221 nan 8.250 nan 0.000 0.496 22 N N 0.727 119.393 118.700 -0.056 0.000 2.372 22 N HA 0.127 4.863 4.740 -0.006 0.000 0.285 22 N C -2.095 173.385 175.510 -0.051 0.000 1.008 22 N CA -1.822 51.202 53.050 -0.044 0.000 0.880 22 N CB 1.852 40.309 38.487 -0.050 0.000 1.239 22 N HN -0.167 nan 8.380 nan 0.000 0.484 23 P HA 0.139 nan 4.420 nan 0.000 0.239 23 P C -0.046 177.237 177.300 -0.029 0.000 1.188 23 P CA 0.536 63.618 63.100 -0.031 0.000 0.794 23 P CB 0.828 32.516 31.700 -0.020 0.000 0.937 24 D N 0.644 121.028 120.400 -0.028 0.000 2.289 24 D HA 0.062 4.699 4.640 -0.006 0.000 0.207 24 D C 1.307 177.586 176.300 -0.034 0.000 0.966 24 D CA 0.477 54.462 54.000 -0.025 0.000 0.868 24 D CB 0.246 41.035 40.800 -0.019 0.000 0.943 24 D HN 0.373 nan 8.370 nan 0.000 0.514 25 I N -1.765 118.777 120.570 -0.047 0.000 2.562 25 I HA 0.479 4.645 4.170 -0.006 0.000 0.301 25 I C -0.837 175.240 176.117 -0.067 0.000 1.003 25 I CA -0.724 60.541 61.300 -0.059 0.000 1.127 25 I CB 2.709 40.668 38.000 -0.069 0.000 1.304 25 I HN -0.356 nan 8.210 nan 0.000 0.446 26 E N 5.359 125.523 120.200 -0.060 0.000 2.343 26 E HA 0.309 4.655 4.350 -0.006 0.000 0.260 26 E C -1.645 174.933 176.600 -0.036 0.000 0.908 26 E CA -0.674 55.694 56.400 -0.053 0.000 0.814 26 E CB 2.293 31.974 29.700 -0.031 0.000 1.302 26 E HN 0.652 nan 8.360 nan 0.000 0.408 27 V N 5.171 125.059 119.914 -0.043 0.000 2.421 27 V HA 0.012 4.128 4.120 -0.006 0.000 0.271 27 V C 1.314 177.455 176.094 0.077 0.000 1.031 27 V CA 0.163 62.481 62.300 0.030 0.000 1.032 27 V CB 0.598 32.461 31.823 0.067 0.000 1.009 27 V HN 0.635 nan 8.190 nan 0.000 0.477 28 V N 1.805 121.764 119.914 0.075 0.000 3.523 28 V HA 0.767 4.884 4.120 -0.006 0.000 0.255 28 V C 0.647 176.805 176.094 0.106 0.000 1.226 28 V CA 0.699 63.049 62.300 0.084 0.000 1.092 28 V CB 0.141 32.005 31.823 0.068 0.000 0.817 28 V HN 0.913 nan 8.190 nan 0.000 0.458 29 A N 0.289 123.191 122.820 0.138 0.000 2.604 29 A HA 0.828 5.144 4.320 -0.006 0.000 0.295 29 A C -0.940 176.738 177.584 0.158 0.000 1.067 29 A CA 0.064 52.190 52.037 0.147 0.000 0.683 29 A CB 1.961 21.101 19.000 0.234 0.000 1.281 29 A HN 1.459 nan 8.150 nan 0.000 0.407 30 V N -0.505 119.433 119.914 0.041 0.000 3.001 30 V HA 0.930 5.047 4.120 -0.006 0.000 0.314 30 V C -0.805 175.319 176.094 0.050 0.000 1.099 30 V CA -0.872 61.429 62.300 0.002 0.000 0.989 30 V CB 2.012 33.605 31.823 -0.382 0.000 1.040 30 V HN 1.157 nan 8.190 nan 0.000 0.434 31 N N 1.712 120.491 118.700 0.133 0.000 2.354 31 N HA 0.646 5.383 4.740 -0.006 0.000 0.287 31 N C -1.659 173.920 175.510 0.114 0.000 1.016 31 N CA -0.245 52.866 53.050 0.102 0.000 0.871 31 N CB 1.815 40.386 38.487 0.141 0.000 1.299 31 N HN 1.087 nan 8.380 nan 0.000 0.482 32 D N 3.506 123.948 120.400 0.070 0.000 2.721 32 D HA 0.088 4.724 4.640 -0.006 0.000 0.221 32 D C -0.219 176.119 176.300 0.063 0.000 1.208 32 D CA -0.376 53.682 54.000 0.097 0.000 0.755 32 D CB 1.126 42.004 40.800 0.130 0.000 1.732 32 D HN 0.308 nan 8.370 nan 0.000 0.490 33 L N 1.719 122.986 121.223 0.074 0.000 2.478 33 L HA 0.107 4.443 4.340 -0.006 0.000 0.223 33 L C 1.501 178.400 176.870 0.050 0.000 1.140 33 L CA 1.092 55.964 54.840 0.054 0.000 0.842 33 L CB -1.293 40.800 42.059 0.056 0.000 0.953 33 L HN 0.379 nan 8.230 nan 0.000 0.452 37 A N 2.728 125.561 122.820 0.022 0.000 1.933 37 A HA -0.220 4.096 4.320 -0.006 0.000 0.218 37 A C 1.745 179.357 177.584 0.046 0.000 1.175 37 A CA 2.117 54.165 52.037 0.019 0.000 0.628 37 A CB -0.994 18.000 19.000 -0.010 0.000 0.814 37 A HN 0.686 nan 8.150 nan 0.000 0.444 38 N N -0.382 118.346 118.700 0.046 0.000 2.037 38 N HA -0.153 4.583 4.740 -0.006 0.000 0.196 38 N C 1.734 177.306 175.510 0.102 0.000 1.034 38 N CA 2.360 55.450 53.050 0.066 0.000 0.861 38 N CB -0.567 37.948 38.487 0.045 0.000 1.039 38 N HN 0.461 nan 8.380 nan 0.000 0.427 39 T N 1.160 115.767 114.554 0.089 0.000 2.635 39 T HA -0.107 4.239 4.350 -0.006 0.000 0.267 39 T C 1.907 176.703 174.700 0.160 0.000 1.040 39 T CA 0.953 63.123 62.100 0.116 0.000 1.156 39 T CB -0.455 68.463 68.868 0.084 0.000 0.863 39 T HN 0.146 nan 8.240 nan 0.000 0.430 40 L N 0.639 121.947 121.223 0.142 0.000 2.079 40 L HA -0.112 4.225 4.340 -0.006 0.000 0.210 40 L C 3.029 179.999 176.870 0.167 0.000 1.081 40 L CA 1.326 56.278 54.840 0.187 0.000 0.752 40 L CB -0.708 41.483 42.059 0.220 0.000 0.896 40 L HN 0.268 nan 8.230 nan 0.000 0.433 41 A N -0.949 121.945 122.820 0.124 0.000 1.968 41 A HA -0.242 4.074 4.320 -0.006 0.000 0.217 41 A C 2.051 179.689 177.584 0.090 0.000 1.169 41 A CA 1.473 53.561 52.037 0.084 0.000 0.638 41 A CB -0.677 18.359 19.000 0.059 0.000 0.812 41 A HN 0.480 nan 8.150 nan 0.000 0.446 42 H N 0.033 119.155 119.070 0.087 0.000 2.293 42 H HA 0.014 4.566 4.556 -0.007 0.000 0.300 42 H C 1.768 177.188 175.328 0.154 0.000 1.082 42 H CA 1.954 58.093 56.048 0.151 0.000 1.308 42 H CB -0.205 29.644 29.762 0.144 0.000 1.375 42 H HN 0.336 nan 8.280 nan 0.000 0.495 43 L N -0.307 121.004 121.223 0.146 0.000 2.083 43 L HA -0.154 4.183 4.340 -0.006 0.000 0.209 43 L C 2.426 179.283 176.870 -0.021 0.000 1.083 43 L CA 1.035 55.921 54.840 0.075 0.000 0.752 43 L CB -0.384 41.731 42.059 0.092 0.000 0.899 43 L HN 0.350 nan 8.230 nan 0.000 0.433 44 L N 0.105 121.304 121.223 -0.040 0.000 2.072 44 L HA -0.173 4.163 4.340 -0.006 0.000 0.205 44 L C 2.498 179.299 176.870 -0.115 0.000 1.079 44 L CA 1.726 56.517 54.840 -0.081 0.000 0.752 44 L CB -0.423 41.614 42.059 -0.036 0.000 0.906 44 L HN 0.007 nan 8.230 nan 0.000 0.436 45 K N -0.540 119.731 120.400 -0.214 0.000 2.025 45 K HA -0.091 4.225 4.320 -0.006 0.000 0.207 45 K C -0.348 175.860 176.600 -0.653 0.000 1.049 45 K CA 1.370 57.377 56.287 -0.467 0.000 0.933 45 K CB -0.347 31.756 32.500 -0.661 0.000 0.714 45 K HN 0.357 nan 8.250 nan 0.000 0.438 46 Y N 0.766 120.969 120.300 -0.161 0.000 2.335 46 Y HA 0.386 4.932 4.550 -0.006 0.000 0.338 46 Y C -0.573 175.290 175.900 -0.063 0.000 0.977 46 Y CA -1.410 56.611 58.100 -0.132 0.000 1.114 46 Y CB 1.522 39.842 38.460 -0.233 0.000 1.182 46 Y HN -0.014 nan 8.280 nan 0.000 0.463 47 D N 0.820 121.295 120.400 0.125 0.000 2.787 47 D HA 0.224 4.860 4.640 -0.006 0.000 0.246 47 D C 0.090 176.431 176.300 0.069 0.000 1.150 47 D CA -0.190 53.866 54.000 0.094 0.000 0.864 47 D CB 2.334 43.202 40.800 0.114 0.000 1.481 47 D HN 0.513 nan 8.370 nan 0.000 0.509 48 S N 1.380 117.104 115.700 0.040 0.000 2.402 48 S HA -0.069 4.397 4.470 -0.006 0.000 0.229 48 S C 1.771 176.344 174.600 -0.045 0.000 1.021 48 S CA 0.645 58.853 58.200 0.013 0.000 0.974 48 S CB 0.375 63.588 63.200 0.023 0.000 0.800 48 S HN 0.438 nan 8.310 nan 0.000 0.484 49 V N 0.404 120.240 119.914 -0.130 0.000 2.581 49 V HA 0.046 4.162 4.120 -0.006 0.000 0.240 49 V C 1.592 177.489 176.094 -0.329 0.000 1.054 49 V CA 0.880 63.005 62.300 -0.291 0.000 1.076 49 V CB -0.390 31.163 31.823 -0.452 0.000 0.748 49 V HN 0.485 nan 8.190 nan 0.000 0.474 50 H N 0.343 119.422 119.070 0.015 0.000 2.553 50 H HA 0.406 4.959 4.556 -0.005 0.000 0.265 50 H C 1.314 176.652 175.328 0.016 0.000 0.964 50 H CA 0.847 56.904 56.048 0.015 0.000 1.156 50 H CB 0.154 29.926 29.762 0.017 0.000 1.411 50 H HN 0.480 nan 8.280 nan 0.000 0.558 51 G N 1.654 110.509 108.800 0.092 0.000 2.782 51 G HA2 -0.267 3.689 3.960 -0.006 0.000 0.228 51 G HA3 -0.267 3.689 3.960 -0.006 0.000 0.228 51 G C -0.426 174.516 174.900 0.069 0.000 1.372 51 G CA -0.716 44.433 45.100 0.080 0.000 0.862 51 G HN 0.349 nan 8.290 nan 0.000 0.547 52 R N -0.577 119.951 120.500 0.046 0.000 2.537 52 R HA 0.359 4.695 4.340 -0.006 0.000 0.280 52 R C 0.731 176.996 176.300 -0.058 0.000 1.058 52 R CA -0.533 55.536 56.100 -0.051 0.000 1.057 52 R CB 0.706 30.980 30.300 -0.044 0.000 0.973 52 R HN 0.676 nan 8.270 nan 0.000 0.438 53 L N 1.893 123.050 121.223 -0.109 0.000 2.456 53 L HA 0.015 4.351 4.340 -0.006 0.000 0.272 53 L C 0.266 177.113 176.870 -0.038 0.000 1.189 53 L CA 0.323 55.137 54.840 -0.045 0.000 0.846 53 L CB 0.599 42.641 42.059 -0.028 0.000 1.111 53 L HN 0.491 nan 8.230 nan 0.000 0.475 54 D N 3.997 124.392 120.400 -0.008 0.000 2.801 54 D HA 0.518 5.154 4.640 -0.006 0.000 0.232 54 D C -0.811 175.491 176.300 0.004 0.000 1.128 54 D CA 0.690 54.688 54.000 -0.003 0.000 1.003 54 D CB -0.469 40.333 40.800 0.003 0.000 1.110 54 D HN 0.816 nan 8.370 nan 0.000 0.477 55 A N 1.267 124.088 122.820 0.001 0.000 2.590 55 A HA 0.336 4.653 4.320 -0.006 0.000 0.296 55 A C -0.707 176.882 177.584 0.009 0.000 1.050 55 A CA -0.880 51.168 52.037 0.017 0.000 0.697 55 A CB 0.872 19.901 19.000 0.048 0.000 1.277 55 A HN 0.209 nan 8.150 nan 0.000 0.411 56 E N 0.974 121.184 120.200 0.016 0.000 2.316 56 E HA 0.506 4.852 4.350 -0.006 0.000 0.275 56 E C -0.985 175.627 176.600 0.020 0.000 1.029 56 E CA -0.157 56.249 56.400 0.010 0.000 0.871 56 E CB 0.837 30.546 29.700 0.016 0.000 1.022 56 E HN 0.466 nan 8.360 nan 0.000 0.418 57 V N 3.503 123.420 119.914 0.005 0.000 2.604 57 V HA 0.509 4.626 4.120 -0.006 0.000 0.305 57 V C -0.331 175.773 176.094 0.016 0.000 1.043 57 V CA -0.561 61.746 62.300 0.012 0.000 0.888 57 V CB 1.687 33.503 31.823 -0.011 0.000 0.995 57 V HN 0.832 nan 8.190 nan 0.000 0.429 58 S N 2.527 118.240 115.700 0.022 0.000 2.615 58 S HA 0.813 5.279 4.470 -0.006 0.000 0.269 58 S C -1.377 173.235 174.600 0.020 0.000 1.161 58 S CA -0.802 57.414 58.200 0.027 0.000 0.817 58 S CB 1.873 65.090 63.200 0.027 0.000 1.131 58 S HN 0.495 nan 8.310 nan 0.000 0.467 59 V N 2.294 122.221 119.914 0.022 0.000 2.459 59 V HA 0.624 4.741 4.120 -0.006 0.000 0.295 59 V C -0.497 175.604 176.094 0.012 0.000 1.029 59 V CA -0.648 61.661 62.300 0.014 0.000 0.874 59 V CB 1.513 33.350 31.823 0.023 0.000 0.985 59 V HN 0.944 nan 8.190 nan 0.000 0.438 60 N N 3.246 121.949 118.700 0.005 0.000 2.540 60 N HA 0.417 5.154 4.740 -0.006 0.000 0.275 60 N C 0.585 176.095 175.510 -0.000 0.000 1.053 60 N CA 0.759 53.811 53.050 0.005 0.000 0.876 60 N CB 1.968 40.458 38.487 0.006 0.000 1.284 60 N HN 0.929 nan 8.380 nan 0.000 0.518 61 G N 4.830 113.631 108.800 0.002 0.000 2.677 61 G HA2 -0.408 3.548 3.960 -0.006 0.000 0.321 61 G HA3 -0.408 3.548 3.960 -0.006 0.000 0.321 61 G C 0.506 175.403 174.900 -0.005 0.000 1.181 61 G CA 0.942 46.041 45.100 -0.001 0.000 0.965 61 G HN 0.701 nan 8.290 nan 0.000 0.548 62 N N 1.570 120.263 118.700 -0.011 0.000 2.205 62 N HA 0.213 4.949 4.740 -0.006 0.000 0.201 62 N C 0.086 175.579 175.510 -0.028 0.000 1.128 62 N CA -0.166 52.874 53.050 -0.017 0.000 0.867 62 N CB 0.300 38.775 38.487 -0.021 0.000 0.996 62 N HN 0.346 nan 8.380 nan 0.000 0.503 63 N N 0.688 119.373 118.700 -0.025 0.000 2.482 63 N HA 0.367 5.104 4.740 -0.006 0.000 0.279 63 N C -0.692 174.797 175.510 -0.034 0.000 1.182 63 N CA -0.360 52.668 53.050 -0.036 0.000 0.969 63 N CB 1.275 39.747 38.487 -0.025 0.000 1.201 63 N HN -0.024 nan 8.380 nan 0.000 0.523 64 L N 0.596 121.787 121.223 -0.054 0.000 2.307 64 L HA 0.489 4.825 4.340 -0.006 0.000 0.282 64 L C -0.506 176.356 176.870 -0.012 0.000 1.051 64 L CA -0.811 53.998 54.840 -0.052 0.000 0.804 64 L CB 1.250 43.234 42.059 -0.126 0.000 1.197 64 L HN 0.055 nan 8.230 nan 0.000 0.431 65 V N 4.161 124.080 119.914 0.008 0.000 2.409 65 V HA 0.303 4.419 4.120 -0.006 0.000 0.290 65 V C -0.288 175.836 176.094 0.050 0.000 1.017 65 V CA -0.544 61.775 62.300 0.031 0.000 0.841 65 V CB 1.932 33.769 31.823 0.025 0.000 1.003 65 V HN 0.415 nan 8.190 nan 0.000 0.426 66 V N 4.557 124.524 119.914 0.088 0.000 2.284 66 V HA 0.406 4.523 4.120 -0.006 0.000 0.274 66 V C 0.396 176.548 176.094 0.097 0.000 1.023 66 V CA -0.629 61.748 62.300 0.128 0.000 0.808 66 V CB 0.345 32.338 31.823 0.283 0.000 1.035 66 V HN 1.080 nan 8.190 nan 0.000 0.445 67 N N 3.941 122.679 118.700 0.063 0.000 2.783 67 N HA -0.204 4.532 4.740 -0.006 0.000 0.247 67 N C 1.141 176.673 175.510 0.036 0.000 1.089 67 N CA 0.699 53.775 53.050 0.042 0.000 0.690 67 N CB -0.978 37.530 38.487 0.036 0.000 0.991 67 N HN 1.235 nan 8.380 nan 0.000 0.552 68 G N -1.175 107.646 108.800 0.035 0.000 2.299 68 G HA2 -0.359 3.597 3.960 -0.006 0.000 0.237 68 G HA3 -0.359 3.597 3.960 -0.006 0.000 0.237 68 G C 0.005 174.924 174.900 0.032 0.000 1.027 68 G CA 0.561 45.678 45.100 0.028 0.000 0.619 68 G HN 0.281 nan 8.290 nan 0.000 0.513 69 K N 1.598 122.023 120.400 0.041 0.000 2.276 69 K HA 0.442 4.759 4.320 -0.006 0.000 0.283 69 K C 0.089 176.720 176.600 0.052 0.000 1.044 69 K CA -0.313 56.001 56.287 0.045 0.000 0.944 69 K CB 1.903 34.437 32.500 0.057 0.000 1.012 69 K HN 0.607 nan 8.250 nan 0.000 0.472 70 E N 3.389 123.612 120.200 0.039 0.000 2.197 70 E HA 0.190 4.537 4.350 -0.006 0.000 0.281 70 E C -0.668 175.953 176.600 0.034 0.000 0.995 70 E CA -0.601 55.817 56.400 0.029 0.000 0.808 70 E CB 0.643 30.354 29.700 0.018 0.000 1.093 70 E HN 0.308 nan 8.360 nan 0.000 0.394 71 I N 6.156 126.740 120.570 0.023 0.000 2.312 71 I HA 0.244 4.410 4.170 -0.006 0.000 0.290 71 I C 0.248 176.351 176.117 -0.023 0.000 1.008 71 I CA -0.744 60.566 61.300 0.017 0.000 1.226 71 I CB 0.571 38.573 38.000 0.003 0.000 1.371 71 I HN 0.684 nan 8.210 nan 0.000 0.468 72 I N 6.308 126.876 120.570 -0.003 0.000 2.683 72 I HA -0.012 4.154 4.170 -0.006 0.000 0.286 72 I C 0.191 176.277 176.117 -0.051 0.000 1.175 72 I CA 0.221 61.510 61.300 -0.019 0.000 1.429 72 I CB 0.487 38.489 38.000 0.002 0.000 1.371 72 I HN 0.209 nan 8.210 nan 0.000 0.569 73 V N 7.605 127.475 119.914 -0.073 0.000 2.313 73 V HA 0.245 4.361 4.120 -0.006 0.000 0.278 73 V C 0.265 176.316 176.094 -0.072 0.000 1.017 73 V CA -0.742 61.498 62.300 -0.100 0.000 0.823 73 V CB 0.913 32.665 31.823 -0.118 0.000 1.010 73 V HN 0.661 nan 8.190 nan 0.000 0.443 74 K N 2.770 123.126 120.400 -0.073 0.000 2.179 74 K HA 0.836 5.152 4.320 -0.006 0.000 0.238 74 K C 0.212 176.780 176.600 -0.053 0.000 1.033 74 K CA -0.067 56.168 56.287 -0.087 0.000 0.926 74 K CB 0.994 33.399 32.500 -0.158 0.000 1.151 74 K HN 0.729 nan 8.250 nan 0.000 0.492 75 A N 1.500 124.290 122.820 -0.049 0.000 3.464 75 A HA 0.171 4.487 4.320 -0.006 0.000 0.243 75 A C -1.248 176.327 177.584 -0.015 0.000 1.100 75 A CA -0.605 51.423 52.037 -0.015 0.000 0.957 75 A CB 0.212 19.206 19.000 -0.011 0.000 1.340 75 A HN 0.403 nan 8.150 nan 0.000 0.645 76 E N 0.130 120.317 120.200 -0.021 0.000 2.179 76 E HA 0.357 4.703 4.350 -0.006 0.000 0.275 76 E C 0.677 177.294 176.600 0.028 0.000 0.945 76 E CA -0.580 55.806 56.400 -0.024 0.000 0.792 76 E CB 2.011 31.664 29.700 -0.079 0.000 1.125 76 E HN 0.548 nan 8.360 nan 0.000 0.397 77 R N 1.327 121.848 120.500 0.036 0.000 2.173 77 R HA 0.015 4.351 4.340 -0.006 0.000 0.208 77 R C -0.312 176.038 176.300 0.085 0.000 1.035 77 R CA 0.514 56.666 56.100 0.086 0.000 1.004 77 R CB 0.418 30.756 30.300 0.064 0.000 0.917 77 R HN 0.355 nan 8.270 nan 0.000 0.462 78 D N -0.046 120.353 120.400 -0.001 0.000 2.392 78 D HA 0.169 4.805 4.640 -0.006 0.000 0.228 78 D C -1.836 174.372 176.300 -0.152 0.000 1.074 78 D CA -2.332 51.625 54.000 -0.072 0.000 0.838 78 D CB 1.936 42.700 40.800 -0.060 0.000 1.067 78 D HN -0.078 nan 8.370 nan 0.000 0.511 79 P HA -0.194 nan 4.420 nan 0.000 0.216 79 P C 1.166 178.339 177.300 -0.212 0.000 1.150 79 P CA 0.818 63.718 63.100 -0.334 0.000 0.843 79 P CB 0.339 31.539 31.700 -0.833 0.000 0.787 80 E N 0.328 120.402 120.200 -0.210 0.000 2.147 80 E HA -0.222 4.124 4.350 -0.006 0.000 0.199 80 E C 1.240 177.772 176.600 -0.113 0.000 1.005 80 E CA 1.713 58.034 56.400 -0.132 0.000 0.810 80 E CB -0.972 28.663 29.700 -0.108 0.000 0.736 80 E HN 0.341 nan 8.360 nan 0.000 0.460 81 N N -0.930 117.691 118.700 -0.131 0.000 2.398 81 N HA 0.087 4.823 4.740 -0.006 0.000 0.188 81 N C 0.817 176.200 175.510 -0.212 0.000 1.122 81 N CA -0.156 52.812 53.050 -0.136 0.000 0.866 81 N CB 0.193 38.616 38.487 -0.107 0.000 0.970 81 N HN 0.154 nan 8.380 nan 0.000 0.462 82 L N 0.563 121.595 121.223 -0.320 0.000 2.478 82 L HA 0.118 4.455 4.340 -0.006 0.000 0.223 82 L C 1.007 177.498 176.870 -0.631 0.000 1.140 82 L CA -0.099 54.369 54.840 -0.620 0.000 0.842 82 L CB -0.260 41.187 42.059 -1.021 0.000 0.953 82 L HN 0.100 nan 8.230 nan 0.000 0.452 83 A N -0.834 121.777 122.820 -0.348 0.000 2.640 83 A HA -0.244 4.072 4.320 -0.006 0.000 0.300 83 A C 0.908 178.418 177.584 -0.124 0.000 1.499 83 A CA 1.014 52.939 52.037 -0.186 0.000 0.759 83 A CB -2.328 16.584 19.000 -0.146 0.000 1.048 83 A HN 0.665 nan 8.150 nan 0.000 0.450 84 W N -0.797 120.515 121.300 0.020 0.000 2.342 84 W HA 0.003 4.659 4.660 -0.007 0.000 0.297 84 W C 2.264 178.789 176.519 0.009 0.000 1.213 84 W CA 1.101 58.454 57.345 0.014 0.000 1.251 84 W CB -0.432 29.040 29.460 0.020 0.000 1.136 84 W HN 0.675 nan 8.180 nan 0.000 0.526 85 G N 0.505 109.436 108.800 0.220 0.000 2.440 85 G HA2 -0.279 3.677 3.960 -0.006 0.000 0.218 85 G HA3 -0.279 3.677 3.960 -0.006 0.000 0.218 85 G C 1.183 176.135 174.900 0.087 0.000 1.154 85 G CA 1.182 46.359 45.100 0.129 0.000 0.767 85 G HN 0.306 nan 8.290 nan 0.000 0.552 86 E N -0.008 120.227 120.200 0.059 0.000 2.209 86 E HA -0.110 4.236 4.350 -0.006 0.000 0.196 86 E C 2.051 178.676 176.600 0.042 0.000 0.993 86 E CA 0.997 57.417 56.400 0.032 0.000 0.819 86 E CB -0.145 29.556 29.700 0.003 0.000 0.745 86 E HN 0.795 nan 8.360 nan 0.000 0.477 87 I N -4.352 116.261 120.570 0.072 0.000 3.914 87 I HA 0.419 4.585 4.170 -0.006 0.000 0.333 87 I C 0.932 177.101 176.117 0.087 0.000 1.449 87 I CA -0.029 61.316 61.300 0.075 0.000 1.135 87 I CB 0.426 38.478 38.000 0.087 0.000 1.073 87 I HN -0.014 nan 8.210 nan 0.000 0.401 88 G N 1.946 110.796 108.800 0.084 0.000 2.283 88 G HA2 -0.224 3.732 3.960 -0.006 0.000 0.280 88 G HA3 -0.224 3.732 3.960 -0.006 0.000 0.280 88 G C 0.127 175.070 174.900 0.072 0.000 1.029 88 G CA 0.331 45.473 45.100 0.069 0.000 0.840 88 G HN 0.344 nan 8.290 nan 0.000 0.505 89 V N 0.594 120.575 119.914 0.112 0.000 2.427 89 V HA 0.188 4.305 4.120 -0.006 0.000 0.268 89 V C 1.208 177.305 176.094 0.004 0.000 1.046 89 V CA 0.249 62.583 62.300 0.058 0.000 0.970 89 V CB 1.372 33.263 31.823 0.113 0.000 1.001 89 V HN 0.319 nan 8.190 nan 0.000 0.476 90 D N 3.480 123.858 120.400 -0.036 0.000 2.201 90 D HA 0.183 4.819 4.640 -0.006 0.000 0.209 90 D C 0.554 176.803 176.300 -0.085 0.000 0.961 90 D CA 1.190 55.168 54.000 -0.036 0.000 0.861 90 D CB 0.461 41.248 40.800 -0.022 0.000 0.997 90 D HN 0.415 nan 8.370 nan 0.000 0.486 91 I N 1.150 121.633 120.570 -0.144 0.000 2.474 91 I HA 0.262 4.428 4.170 -0.006 0.000 0.294 91 I C -0.616 175.295 176.117 -0.343 0.000 1.005 91 I CA -0.773 60.415 61.300 -0.186 0.000 1.113 91 I CB 2.764 40.685 38.000 -0.131 0.000 1.289 91 I HN -0.379 nan 8.210 nan 0.000 0.436 92 V N 6.579 126.255 119.914 -0.396 0.000 2.448 92 V HA 0.316 4.432 4.120 -0.006 0.000 0.295 92 V C -0.079 175.805 176.094 -0.351 0.000 1.025 92 V CA -0.696 61.239 62.300 -0.608 0.000 0.859 92 V CB 2.319 33.546 31.823 -0.994 0.000 0.988 92 V HN 0.402 nan 8.190 nan 0.000 0.431 93 V N 4.028 123.769 119.914 -0.289 0.000 2.334 93 V HA 0.324 4.440 4.120 -0.006 0.000 0.267 93 V C 0.131 176.181 176.094 -0.073 0.000 1.040 93 V CA -0.485 61.739 62.300 -0.127 0.000 0.866 93 V CB 1.285 33.064 31.823 -0.073 0.000 1.019 93 V HN 0.910 nan 8.190 nan 0.000 0.468 94 E N 4.079 124.277 120.200 -0.004 0.000 1.993 94 E HA 0.267 4.613 4.350 -0.006 0.000 0.271 94 E C 0.720 177.420 176.600 0.168 0.000 1.008 94 E CA -0.054 56.423 56.400 0.129 0.000 0.814 94 E CB 0.756 30.599 29.700 0.239 0.000 1.098 94 E HN 0.674 nan 8.360 nan 0.000 0.407 95 S N 1.092 116.900 115.700 0.179 0.000 2.730 95 S HA -0.005 4.461 4.470 -0.006 0.000 0.244 95 S C 1.377 176.077 174.600 0.166 0.000 1.022 95 S CA 0.199 58.497 58.200 0.164 0.000 1.014 95 S CB -0.136 63.153 63.200 0.148 0.000 0.963 95 S HN 0.457 nan 8.310 nan 0.000 0.540 96 T N -1.175 113.503 114.554 0.206 0.000 2.821 96 T HA 0.288 4.634 4.350 -0.006 0.000 0.267 96 T C 1.911 176.643 174.700 0.054 0.000 1.046 96 T CA 1.538 63.729 62.100 0.152 0.000 1.139 96 T CB -0.985 67.997 68.868 0.191 0.000 0.871 96 T HN 1.397 nan 8.240 nan 0.000 0.454 97 G N 1.091 109.913 108.800 0.038 0.000 2.176 97 G HA2 -0.231 3.726 3.960 -0.006 0.000 0.232 97 G HA3 -0.231 3.726 3.960 -0.006 0.000 0.232 97 G C 1.063 175.894 174.900 -0.115 0.000 0.986 97 G CA 0.270 45.364 45.100 -0.011 0.000 0.643 97 G HN 0.554 nan 8.290 nan 0.000 0.522 98 R N -0.948 119.377 120.500 -0.292 0.000 2.282 98 R HA 0.296 4.632 4.340 -0.006 0.000 0.195 98 R C 0.324 176.146 176.300 -0.796 0.000 0.909 98 R CA 0.429 56.174 56.100 -0.592 0.000 1.039 98 R CB 0.144 29.917 30.300 -0.878 0.000 1.015 98 R HN 0.355 nan 8.270 nan 0.000 0.513 99 F N 0.779 120.776 119.950 0.078 0.000 2.848 99 F HA 0.167 4.691 4.527 -0.005 0.000 0.321 99 F C 1.361 177.208 175.800 0.079 0.000 1.281 99 F CA -0.400 57.645 58.000 0.075 0.000 1.209 99 F CB 0.574 39.629 39.000 0.092 0.000 1.152 99 F HN -0.123 nan 8.300 nan 0.000 0.521 100 T N -3.290 111.341 114.554 0.127 0.000 3.081 100 T HA 0.164 4.510 4.350 -0.006 0.000 0.250 100 T C 0.692 175.455 174.700 0.104 0.000 1.100 100 T CA -0.022 62.146 62.100 0.113 0.000 1.038 100 T CB -0.066 68.844 68.868 0.069 0.000 0.962 100 T HN 0.106 nan 8.240 nan 0.000 0.516 101 K N 1.413 121.880 120.400 0.111 0.000 2.172 101 K HA 0.385 4.701 4.320 -0.006 0.000 0.276 101 K C 1.240 177.904 176.600 0.106 0.000 1.013 101 K CA -0.754 55.589 56.287 0.092 0.000 0.913 101 K CB 1.293 33.840 32.500 0.078 0.000 1.055 101 K HN -0.007 nan 8.250 nan 0.000 0.461 102 R N 2.000 122.554 120.500 0.090 0.000 2.134 102 R HA -0.280 4.057 4.340 -0.006 0.000 0.248 102 R C 0.907 177.257 176.300 0.083 0.000 1.143 102 R CA 2.287 58.441 56.100 0.090 0.000 0.957 102 R CB 0.095 30.444 30.300 0.083 0.000 0.867 102 R HN 0.605 nan 8.270 nan 0.000 0.441 103 E N 0.236 120.479 120.200 0.071 0.000 2.153 103 E HA -0.151 4.195 4.350 -0.006 0.000 0.194 103 E C 1.544 178.175 176.600 0.052 0.000 0.988 103 E CA 1.396 57.829 56.400 0.055 0.000 0.811 103 E CB -0.149 29.579 29.700 0.047 0.000 0.746 103 E HN 0.441 nan 8.360 nan 0.000 0.466 104 D N 0.178 120.635 120.400 0.095 0.000 2.137 104 D HA 0.025 4.662 4.640 -0.006 0.000 0.202 104 D C 1.829 178.135 176.300 0.011 0.000 0.970 104 D CA 1.310 55.378 54.000 0.114 0.000 0.837 104 D CB -0.117 40.893 40.800 0.349 0.000 0.981 104 D HN 0.225 nan 8.370 nan 0.000 0.475 105 A N 1.073 123.954 122.820 0.102 0.000 2.066 105 A HA 0.079 4.396 4.320 -0.006 0.000 0.218 105 A C 2.182 179.800 177.584 0.055 0.000 1.157 105 A CA 1.418 53.518 52.037 0.104 0.000 0.670 105 A CB -0.312 18.803 19.000 0.192 0.000 0.804 105 A HN 0.198 nan 8.150 nan 0.000 0.453 106 A N 0.165 123.010 122.820 0.041 0.000 2.168 106 A HA -0.039 4.278 4.320 -0.006 0.000 0.215 106 A C 1.875 179.457 177.584 -0.004 0.000 1.152 106 A CA 1.147 53.210 52.037 0.043 0.000 0.716 106 A CB -0.356 18.675 19.000 0.052 0.000 0.794 106 A HN 0.543 nan 8.150 nan 0.000 0.465 107 K N -0.467 119.872 120.400 -0.102 0.000 2.209 107 K HA -0.158 4.159 4.320 -0.006 0.000 0.204 107 K C 1.372 177.914 176.600 -0.098 0.000 1.048 107 K CA 1.283 57.478 56.287 -0.153 0.000 0.940 107 K CB -0.350 31.983 32.500 -0.277 0.000 0.729 107 K HN 0.631 nan 8.250 nan 0.000 0.451 108 H N 0.769 119.888 119.070 0.081 0.000 2.462 108 H HA 0.009 4.561 4.556 -0.006 0.000 0.292 108 H C 2.189 177.626 175.328 0.182 0.000 1.049 108 H CA 0.857 57.039 56.048 0.223 0.000 1.334 108 H CB -0.060 29.816 29.762 0.189 0.000 1.404 108 H HN 0.130 nan 8.280 nan 0.000 0.544 109 L N 0.453 121.787 121.223 0.185 0.000 2.072 109 L HA -0.085 4.251 4.340 -0.006 0.000 0.205 109 L C 2.548 179.472 176.870 0.089 0.000 1.079 109 L CA 0.823 55.734 54.840 0.118 0.000 0.752 109 L CB -0.296 41.809 42.059 0.076 0.000 0.906 109 L HN 0.074 nan 8.230 nan 0.000 0.436 110 E N 0.900 121.136 120.200 0.060 0.000 2.086 110 E HA -0.272 4.074 4.350 -0.006 0.000 0.200 110 E C 2.085 178.716 176.600 0.051 0.000 1.012 110 E CA 1.703 58.122 56.400 0.032 0.000 0.812 110 E CB -0.240 29.460 29.700 -0.000 0.000 0.743 110 E HN 0.497 nan 8.360 nan 0.000 0.453 111 A N -0.226 122.647 122.820 0.087 0.000 2.255 111 A HA 0.192 4.509 4.320 -0.006 0.000 0.206 111 A C 1.623 179.305 177.584 0.164 0.000 1.193 111 A CA 1.234 53.328 52.037 0.094 0.000 0.794 111 A CB -0.345 18.700 19.000 0.075 0.000 0.794 111 A HN 0.380 nan 8.150 nan 0.000 0.481 112 G N -2.416 106.480 108.800 0.161 0.000 2.195 112 G HA2 0.105 4.062 3.960 -0.006 0.000 0.224 112 G HA3 0.105 4.062 3.960 -0.006 0.000 0.224 112 G C 0.519 175.523 174.900 0.173 0.000 0.990 112 G CA 0.202 45.393 45.100 0.152 0.000 0.639 112 G HN 1.561 nan 8.290 nan 0.000 0.514 113 A N 0.003 122.953 122.820 0.217 0.000 2.346 113 A HA 0.694 5.011 4.320 -0.006 0.000 0.252 113 A C 1.248 178.867 177.584 0.059 0.000 1.089 113 A CA 1.031 53.117 52.037 0.081 0.000 0.797 113 A CB 0.346 19.312 19.000 -0.056 0.000 1.047 113 A HN 0.365 nan 8.150 nan 0.000 0.494 114 K N -0.270 120.149 120.400 0.031 0.000 2.348 114 K HA 0.144 4.461 4.320 -0.006 0.000 0.194 114 K C -0.296 176.363 176.600 0.099 0.000 1.052 114 K CA 0.507 56.829 56.287 0.060 0.000 1.004 114 K CB 0.215 32.750 32.500 0.059 0.000 0.873 114 K HN 0.398 nan 8.250 nan 0.000 0.523 115 K N 0.998 121.430 120.400 0.052 0.000 2.508 115 K HA 0.414 4.731 4.320 -0.006 0.000 0.260 115 K C -1.152 175.451 176.600 0.006 0.000 0.949 115 K CA -0.732 55.601 56.287 0.076 0.000 0.834 115 K CB 2.745 35.277 32.500 0.053 0.000 1.365 115 K HN -0.253 nan 8.250 nan 0.000 0.437 116 V N 3.015 122.953 119.914 0.041 0.000 2.540 116 V HA 0.532 4.648 4.120 -0.006 0.000 0.302 116 V C -0.269 175.832 176.094 0.012 0.000 1.035 116 V CA -0.824 61.486 62.300 0.016 0.000 0.873 116 V CB 1.772 33.663 31.823 0.113 0.000 0.992 116 V HN 0.574 nan 8.190 nan 0.000 0.428 117 I N 5.707 126.260 120.570 -0.027 0.000 2.354 117 I HA 0.445 4.611 4.170 -0.006 0.000 0.286 117 I C -0.431 175.698 176.117 0.021 0.000 1.007 117 I CA -0.304 60.983 61.300 -0.022 0.000 1.167 117 I CB 1.497 39.457 38.000 -0.067 0.000 1.320 117 I HN 0.445 nan 8.210 nan 0.000 0.458 118 I N 5.695 126.300 120.570 0.058 0.000 2.322 118 I HA 0.065 4.232 4.170 -0.006 0.000 0.292 118 I C 0.818 177.003 176.117 0.114 0.000 1.060 118 I CA -0.063 61.297 61.300 0.101 0.000 1.309 118 I CB 0.884 38.952 38.000 0.113 0.000 1.415 118 I HN 0.603 nan 8.210 nan 0.000 0.492 119 S N 5.783 121.568 115.700 0.142 0.000 4.087 119 S HA 0.735 5.201 4.470 -0.006 0.000 0.213 119 S C 0.014 174.786 174.600 0.286 0.000 1.415 119 S CA -0.272 58.076 58.200 0.247 0.000 0.893 119 S CB -0.094 63.242 63.200 0.227 0.000 1.529 119 S HN 0.870 nan 8.310 nan 0.000 0.457 120 A N 1.917 124.879 122.820 0.238 0.000 2.499 120 A HA 0.569 4.885 4.320 -0.006 0.000 0.302 120 A C -3.420 174.222 177.584 0.095 0.000 0.926 120 A CA -1.268 50.842 52.037 0.122 0.000 0.584 120 A CB -0.490 18.559 19.000 0.082 0.000 1.410 120 A HN 0.438 nan 8.150 nan 0.000 0.464 121 P HA 0.455 nan 4.420 nan 0.000 0.272 121 P C -1.083 176.242 177.300 0.042 0.000 1.240 121 P CA 0.041 63.163 63.100 0.038 0.000 0.791 121 P CB 0.408 32.116 31.700 0.014 0.000 0.978 122 K N 2.283 122.710 120.400 0.045 0.000 2.535 122 K HA 0.289 4.606 4.320 -0.006 0.000 0.250 122 K C -0.383 176.245 176.600 0.047 0.000 0.948 122 K CA -0.566 55.744 56.287 0.038 0.000 0.796 122 K CB 1.594 34.114 32.500 0.035 0.000 1.216 122 K HN 0.424 nan 8.250 nan 0.000 0.432 123 N N 0.480 119.206 118.700 0.042 0.000 2.878 123 N HA -0.167 4.569 4.740 -0.006 0.000 0.247 123 N C 0.305 175.851 175.510 0.059 0.000 1.021 123 N CA 1.292 54.371 53.050 0.049 0.000 0.873 123 N CB -0.737 37.781 38.487 0.051 0.000 1.128 123 N HN 0.871 nan 8.380 nan 0.000 0.571 124 E N 1.405 121.638 120.200 0.055 0.000 2.447 124 E HA -0.034 4.312 4.350 -0.006 0.000 0.259 124 E C 0.238 176.874 176.600 0.059 0.000 1.196 124 E CA 0.360 56.796 56.400 0.061 0.000 0.995 124 E CB 0.668 30.394 29.700 0.044 0.000 0.974 124 E HN 0.011 nan 8.360 nan 0.000 0.465 125 D N 0.345 120.789 120.400 0.073 0.000 2.162 125 D HA 0.178 4.815 4.640 -0.006 0.000 0.203 125 D C 0.560 176.822 176.300 -0.064 0.000 0.967 125 D CA 0.920 54.983 54.000 0.104 0.000 0.840 125 D CB 0.240 41.172 40.800 0.221 0.000 0.972 125 D HN 0.419 nan 8.370 nan 0.000 0.482 126 I N -1.018 119.467 120.570 -0.141 0.000 2.828 126 I HA 0.063 4.230 4.170 -0.006 0.000 0.295 126 I C -1.431 174.623 176.117 -0.105 0.000 1.459 126 I CA -0.258 60.907 61.300 -0.224 0.000 1.015 126 I CB 2.404 40.087 38.000 -0.527 0.000 1.345 126 I HN -0.370 nan 8.210 nan 0.000 0.449 127 T N 7.001 121.508 114.554 -0.077 0.000 2.770 127 T HA 0.542 4.889 4.350 -0.006 0.000 0.297 127 T C -0.343 174.325 174.700 -0.052 0.000 0.997 127 T CA -0.304 61.770 62.100 -0.043 0.000 0.949 127 T CB 0.273 69.127 68.868 -0.024 0.000 0.941 127 T HN 0.162 nan 8.240 nan 0.000 0.457 128 I N 4.021 124.558 120.570 -0.056 0.000 2.359 128 I HA 0.387 4.553 4.170 -0.006 0.000 0.294 128 I C -0.005 176.075 176.117 -0.062 0.000 0.987 128 I CA -0.863 60.396 61.300 -0.068 0.000 1.225 128 I CB 1.599 39.541 38.000 -0.097 0.000 1.366 128 I HN 0.248 nan 8.210 nan 0.000 0.466 129 V N 6.943 126.818 119.914 -0.064 0.000 2.304 129 V HA 0.229 4.345 4.120 -0.006 0.000 0.278 129 V C 0.404 176.446 176.094 -0.087 0.000 1.018 129 V CA -0.736 61.530 62.300 -0.056 0.000 0.814 129 V CB 1.286 33.084 31.823 -0.041 0.000 1.021 129 V HN 0.653 nan 8.190 nan 0.000 0.440 130 M N 4.252 123.786 119.600 -0.111 0.000 2.255 130 M HA 0.326 4.803 4.480 -0.006 0.000 0.356 130 M C 1.328 177.563 176.300 -0.109 0.000 1.338 130 M CA 1.778 56.986 55.300 -0.152 0.000 0.962 130 M CB -0.308 32.210 32.600 -0.138 0.000 1.877 130 M HN 0.982 nan 8.290 nan 0.000 0.463 131 G N 2.533 111.257 108.800 -0.128 0.000 2.317 131 G HA2 -0.236 3.720 3.960 -0.006 0.000 0.227 131 G HA3 -0.236 3.720 3.960 -0.006 0.000 0.227 131 G C 0.572 175.433 174.900 -0.064 0.000 1.042 131 G CA 0.211 45.264 45.100 -0.079 0.000 0.623 131 G HN 0.619 nan 8.290 nan 0.000 0.509 132 V N 1.593 121.466 119.914 -0.068 0.000 2.436 132 V HA 0.178 4.295 4.120 -0.006 0.000 0.240 132 V C 1.513 177.575 176.094 -0.054 0.000 1.040 132 V CA 2.114 64.381 62.300 -0.054 0.000 1.052 132 V CB -0.062 31.729 31.823 -0.053 0.000 0.707 132 V HN 0.831 nan 8.190 nan 0.000 0.469 133 N N 0.200 118.860 118.700 -0.067 0.000 2.475 133 N HA -0.020 4.716 4.740 -0.006 0.000 0.272 133 N C 1.299 176.779 175.510 -0.050 0.000 1.482 133 N CA -0.051 52.972 53.050 -0.044 0.000 0.863 133 N CB -0.085 38.384 38.487 -0.030 0.000 1.400 133 N HN 0.465 nan 8.380 nan 0.000 0.489 134 Q N 1.269 120.988 119.800 -0.135 0.000 2.291 134 Q HA -0.179 4.158 4.340 -0.006 0.000 0.206 134 Q C 0.497 176.542 176.000 0.075 0.000 0.976 134 Q CA 1.603 57.281 55.803 -0.208 0.000 0.875 134 Q CB -0.460 27.802 28.738 -0.792 0.000 0.927 134 Q HN 0.551 nan 8.270 nan 0.000 0.450 135 D N 0.766 121.211 120.400 0.074 0.000 2.218 135 D HA -0.154 4.482 4.640 -0.006 0.000 0.204 135 D C 1.067 177.466 176.300 0.165 0.000 0.976 135 D CA 0.694 54.787 54.000 0.155 0.000 0.853 135 D CB -0.088 40.761 40.800 0.083 0.000 0.939 135 D HN 0.139 nan 8.370 nan 0.000 0.481 136 K N 0.075 120.559 120.400 0.141 0.000 2.487 136 K HA 0.013 4.330 4.320 -0.006 0.000 0.192 136 K C 0.756 177.496 176.600 0.233 0.000 1.027 136 K CA -0.282 56.088 56.287 0.139 0.000 1.054 136 K CB -0.449 32.099 32.500 0.080 0.000 0.824 136 K HN 0.451 nan 8.250 nan 0.000 0.510 137 Y N 1.751 122.151 120.300 0.167 0.000 2.262 137 Y HA 0.079 4.626 4.550 -0.006 0.000 0.368 137 Y C -1.362 174.694 175.900 0.260 0.000 1.352 137 Y CA -0.770 57.485 58.100 0.260 0.000 1.760 137 Y CB 0.822 39.434 38.460 0.253 0.000 1.627 137 Y HN -0.135 nan 8.280 nan 0.000 0.606 138 P HA 0.151 nan 4.420 nan 0.000 0.440 138 P C 0.476 177.569 177.300 -0.344 0.000 1.045 138 P CA 0.374 63.110 63.100 -0.607 0.000 1.822 138 P CB 0.827 32.357 31.700 -0.284 0.000 1.238 139 K N 0.884 121.105 120.400 -0.300 0.000 2.057 139 K HA 0.072 4.388 4.320 -0.006 0.000 0.207 139 K C 1.795 178.280 176.600 -0.191 0.000 1.049 139 K CA 1.841 58.031 56.287 -0.161 0.000 0.931 139 K CB -0.905 31.516 32.500 -0.130 0.000 0.714 139 K HN 0.099 nan 8.250 nan 0.000 0.440 140 A N 0.557 123.118 122.820 -0.432 0.000 2.303 140 A HA 0.063 4.379 4.320 -0.006 0.000 0.217 140 A C -0.101 177.141 177.584 -0.568 0.000 1.205 140 A CA -0.052 51.712 52.037 -0.455 0.000 0.875 140 A CB -0.118 18.570 19.000 -0.520 0.000 0.910 140 A HN 0.320 nan 8.150 nan 0.000 0.501 141 H N -0.483 118.295 119.070 -0.487 0.000 2.685 141 H HA 0.434 4.987 4.556 -0.006 0.000 0.307 141 H C 0.103 175.200 175.328 -0.384 0.000 1.017 141 H CA -0.679 55.195 56.048 -0.290 0.000 1.237 141 H CB 0.703 30.484 29.762 0.032 0.000 1.409 141 H HN 0.377 nan 8.280 nan 0.000 0.488 142 H N 1.644 120.864 119.070 0.251 0.000 2.927 142 H HA 0.152 4.705 4.556 -0.006 0.000 0.255 142 H C 0.044 175.455 175.328 0.138 0.000 0.974 142 H CA 0.265 56.417 56.048 0.173 0.000 1.199 142 H CB 1.278 31.106 29.762 0.110 0.000 1.447 142 H HN 0.249 nan 8.280 nan 0.000 0.467 143 V N 3.309 123.349 119.914 0.210 0.000 2.284 143 V HA 0.250 4.366 4.120 -0.006 0.000 0.274 143 V C -0.382 175.775 176.094 0.104 0.000 1.023 143 V CA -0.375 62.015 62.300 0.149 0.000 0.808 143 V CB 0.908 32.820 31.823 0.148 0.000 1.035 143 V HN 0.079 nan 8.190 nan 0.000 0.445 144 I N 2.880 123.491 120.570 0.069 0.000 2.392 144 I HA 0.479 4.645 4.170 -0.006 0.000 0.295 144 I C 0.473 176.600 176.117 0.017 0.000 0.985 144 I CA 0.128 61.440 61.300 0.020 0.000 1.221 144 I CB 1.971 39.957 38.000 -0.024 0.000 1.366 144 I HN 0.475 nan 8.210 nan 0.000 0.467 145 S N 3.703 119.409 115.700 0.010 0.000 2.489 145 S HA 0.306 4.773 4.470 -0.006 0.000 0.291 145 S C 0.410 175.022 174.600 0.019 0.000 1.151 145 S CA -0.598 57.620 58.200 0.031 0.000 1.082 145 S CB 0.604 63.827 63.200 0.037 0.000 1.019 145 S HN 0.754 nan 8.310 nan 0.000 0.492 146 N N 2.774 121.508 118.700 0.056 0.000 2.251 146 N HA 0.283 5.020 4.740 -0.006 0.000 0.217 146 N C 0.571 176.193 175.510 0.188 0.000 1.124 146 N CA 0.378 53.453 53.050 0.041 0.000 0.843 146 N CB -0.008 38.418 38.487 -0.102 0.000 1.024 146 N HN 0.850 nan 8.380 nan 0.000 0.501 147 A N 0.479 123.391 122.820 0.154 0.000 6.069 147 A HA -0.254 4.062 4.320 -0.006 0.000 0.278 147 A C 0.339 178.023 177.584 0.167 0.000 2.017 147 A CA 0.919 53.032 52.037 0.126 0.000 0.717 147 A CB -1.790 17.248 19.000 0.064 0.000 1.159 147 A HN 0.568 nan 8.150 nan 0.000 0.378 148 S N -1.600 114.121 115.700 0.035 0.000 2.745 148 S HA 0.497 4.963 4.470 -0.006 0.000 0.292 148 S C 1.490 175.982 174.600 -0.180 0.000 1.133 148 S CA 0.090 58.199 58.200 -0.153 0.000 0.998 148 S CB 0.792 63.929 63.200 -0.105 0.000 1.087 148 S HN 2.301 nan 8.310 nan 0.000 0.551 149 C N -0.157 118.941 119.300 -0.336 0.000 2.413 149 C HA -0.039 4.417 4.460 -0.006 0.000 0.276 149 C C 2.567 177.527 174.990 -0.050 0.000 1.236 149 C CA 1.243 60.223 59.018 -0.063 0.000 1.735 149 C CB -2.344 25.457 27.740 0.101 0.000 2.031 149 C HN 0.901 nan 8.230 nan 0.000 0.474 150 T N 1.486 116.003 114.554 -0.062 0.000 2.674 150 T HA -0.133 4.214 4.350 -0.006 0.000 0.265 150 T C 1.867 176.415 174.700 -0.254 0.000 1.039 150 T CA 2.433 64.394 62.100 -0.231 0.000 1.150 150 T CB -0.847 68.032 68.868 0.019 0.000 0.864 150 T HN 0.693 nan 8.240 nan 0.000 0.427 151 T N 2.518 116.994 114.554 -0.130 0.000 2.788 151 T HA -0.092 4.255 4.350 -0.006 0.000 0.268 151 T C 1.953 176.593 174.700 -0.100 0.000 1.044 151 T CA 0.881 62.916 62.100 -0.108 0.000 1.139 151 T CB -0.383 68.450 68.868 -0.059 0.000 0.867 151 T HN 0.409 nan 8.240 nan 0.000 0.454 152 N N 0.340 119.015 118.700 -0.043 0.000 2.223 152 N HA -0.101 4.636 4.740 -0.006 0.000 0.185 152 N C 2.178 177.653 175.510 -0.059 0.000 1.016 152 N CA 0.955 54.006 53.050 0.001 0.000 0.863 152 N CB -0.268 38.305 38.487 0.142 0.000 0.983 152 N HN 0.404 nan 8.380 nan 0.000 0.429 153 C N 0.679 119.863 119.300 -0.193 0.000 2.489 153 C HA 0.006 4.462 4.460 -0.006 0.000 0.279 153 C C 2.723 177.661 174.990 -0.087 0.000 1.266 153 C CA 0.272 59.166 59.018 -0.207 0.000 1.707 153 C CB -1.094 26.224 27.740 -0.704 0.000 2.059 153 C HN 0.384 nan 8.230 nan 0.000 0.481 154 L N 2.274 123.347 121.223 -0.251 0.000 2.027 154 L HA 0.151 4.487 4.340 -0.006 0.000 0.206 154 L C 2.665 179.212 176.870 -0.539 0.000 1.074 154 L CA 2.669 57.211 54.840 -0.496 0.000 0.745 154 L CB -1.156 40.679 42.059 -0.374 0.000 0.898 154 L HN 0.377 nan 8.230 nan 0.000 0.433 155 A N 0.324 122.975 122.820 -0.281 0.000 1.873 155 A HA -0.157 4.159 4.320 -0.006 0.000 0.218 155 A C 0.185 177.674 177.584 -0.159 0.000 1.193 155 A CA 2.225 54.140 52.037 -0.203 0.000 0.629 155 A CB -2.265 16.658 19.000 -0.128 0.000 0.826 155 A HN 0.478 nan 8.150 nan 0.000 0.447 156 P HA -0.188 nan 4.420 nan 0.000 0.216 156 P C 1.445 178.795 177.300 0.083 0.000 1.153 156 P CA 1.674 64.787 63.100 0.021 0.000 0.858 156 P CB -0.273 31.471 31.700 0.074 0.000 0.789 157 F N -1.757 118.196 119.950 0.005 0.000 2.664 157 F HA 0.447 4.970 4.527 -0.007 0.000 0.296 157 F C 1.923 177.745 175.800 0.037 0.000 1.125 157 F CA 0.443 58.459 58.000 0.028 0.000 1.444 157 F CB -1.152 37.868 39.000 0.034 0.000 1.114 157 F HN -0.188 nan 8.300 nan 0.000 0.576 158 A N 1.203 123.822 122.820 -0.336 0.000 1.970 158 A HA -0.066 4.251 4.320 -0.006 0.000 0.216 158 A C 2.355 179.930 177.584 -0.015 0.000 1.170 158 A CA 1.246 53.162 52.037 -0.202 0.000 0.645 158 A CB -0.672 18.158 19.000 -0.284 0.000 0.816 158 A HN 0.453 nan 8.150 nan 0.000 0.447 159 K N 0.050 120.439 120.400 -0.019 0.000 1.991 159 K HA -0.138 4.179 4.320 -0.006 0.000 0.212 159 K C 1.857 178.491 176.600 0.058 0.000 1.049 159 K CA 1.955 58.258 56.287 0.026 0.000 0.932 159 K CB -0.377 32.124 32.500 0.002 0.000 0.717 159 K HN 0.215 nan 8.250 nan 0.000 0.441 160 V N 2.037 121.991 119.914 0.066 0.000 2.233 160 V HA -0.302 3.815 4.120 -0.006 0.000 0.247 160 V C 2.479 178.597 176.094 0.040 0.000 1.050 160 V CA 1.930 64.259 62.300 0.048 0.000 1.010 160 V CB -0.504 31.379 31.823 0.100 0.000 0.637 160 V HN 0.358 nan 8.190 nan 0.000 0.444 161 L N -0.737 120.591 121.223 0.175 0.000 2.013 161 L HA -0.273 4.064 4.340 -0.006 0.000 0.212 161 L C 2.632 179.622 176.870 0.199 0.000 1.073 161 L CA 2.288 57.306 54.840 0.297 0.000 0.753 161 L CB -0.812 41.445 42.059 0.330 0.000 0.890 161 L HN 0.467 nan 8.230 nan 0.000 0.432 162 H N 0.202 119.306 119.070 0.057 0.000 2.321 162 H HA -0.159 4.394 4.556 -0.006 0.000 0.300 162 H C 2.197 177.509 175.328 -0.026 0.000 1.087 162 H CA 1.958 58.020 56.048 0.023 0.000 1.319 162 H CB 0.129 29.888 29.762 -0.004 0.000 1.379 162 H HN 0.298 nan 8.280 nan 0.000 0.501 163 E N -0.566 119.588 120.200 -0.077 0.000 2.072 163 E HA -0.203 4.144 4.350 -0.006 0.000 0.191 163 E C 2.231 178.675 176.600 -0.259 0.000 0.985 163 E CA 1.101 57.407 56.400 -0.156 0.000 0.801 163 E CB 0.029 29.681 29.700 -0.080 0.000 0.750 163 E HN 0.407 nan 8.360 nan 0.000 0.452 164 Q N -0.581 118.986 119.800 -0.388 0.000 2.137 164 Q HA -0.050 4.286 4.340 -0.006 0.000 0.198 164 Q C 0.910 176.421 176.000 -0.815 0.000 0.960 164 Q CA 1.399 56.765 55.803 -0.729 0.000 0.847 164 Q CB 0.279 28.315 28.738 -1.170 0.000 0.915 164 Q HN 0.268 nan 8.270 nan 0.000 0.448 165 F N -2.602 117.313 119.950 -0.059 0.000 2.880 165 F HA 0.462 4.985 4.527 -0.006 0.000 0.346 165 F C 0.635 176.379 175.800 -0.093 0.000 1.054 165 F CA -0.067 57.900 58.000 -0.055 0.000 1.151 165 F CB 0.680 39.671 39.000 -0.015 0.000 1.066 165 F HN -0.040 nan 8.300 nan 0.000 0.566 166 G N 2.651 111.416 108.800 -0.058 0.000 3.391 166 G HA2 -0.226 3.730 3.960 -0.006 0.000 0.675 166 G HA3 -0.226 3.730 3.960 -0.006 0.000 0.675 166 G C -0.743 174.213 174.900 0.093 0.000 0.899 166 G CA -0.828 44.154 45.100 -0.197 0.000 0.755 166 G HN 0.252 nan 8.290 nan 0.000 0.475 167 I N 2.901 123.668 120.570 0.329 0.000 2.325 167 I HA 0.198 4.364 4.170 -0.006 0.000 0.291 167 I C 1.702 177.938 176.117 0.199 0.000 1.019 167 I CA -0.826 60.640 61.300 0.277 0.000 1.302 167 I CB 1.348 39.487 38.000 0.232 0.000 1.401 167 I HN 0.339 nan 8.210 nan 0.000 0.485 168 V N 6.177 126.158 119.914 0.112 0.000 2.300 168 V HA 0.073 4.189 4.120 -0.006 0.000 0.241 168 V C 0.778 176.901 176.094 0.049 0.000 1.034 168 V CA 1.109 63.454 62.300 0.074 0.000 1.021 168 V CB -0.549 31.305 31.823 0.052 0.000 0.662 168 V HN 0.873 nan 8.190 nan 0.000 0.458 169 R N -0.855 119.668 120.500 0.039 0.000 2.733 169 R HA 0.682 5.018 4.340 -0.006 0.000 0.272 169 R C -0.746 175.564 176.300 0.016 0.000 1.029 169 R CA -0.353 55.758 56.100 0.017 0.000 0.888 169 R CB 1.721 32.027 30.300 0.009 0.000 1.251 169 R HN 0.256 nan 8.270 nan 0.000 0.464 170 G N 0.464 109.265 108.800 0.002 0.000 2.632 170 G HA2 0.565 4.521 3.960 -0.006 0.000 0.292 170 G HA3 0.565 4.521 3.960 -0.006 0.000 0.292 170 G C -1.975 172.920 174.900 -0.008 0.000 1.465 170 G CA -0.768 44.333 45.100 0.003 0.000 0.824 170 G HN 0.327 nan 8.290 nan 0.000 0.509 171 M N 1.032 120.631 119.600 -0.002 0.000 2.395 171 M HA 0.778 5.255 4.480 -0.006 0.000 0.307 171 M C -0.193 176.107 176.300 0.000 0.000 1.091 171 M CA -0.964 54.333 55.300 -0.005 0.000 0.919 171 M CB 2.003 34.602 32.600 -0.002 0.000 1.662 171 M HN 0.776 nan 8.290 nan 0.000 0.440 172 M N 0.899 120.496 119.600 -0.004 0.000 2.662 172 M HA 0.909 5.386 4.480 -0.006 0.000 0.310 172 M C -1.211 175.093 176.300 0.008 0.000 1.204 172 M CA -0.174 55.130 55.300 0.006 0.000 0.891 172 M CB 2.431 35.030 32.600 -0.002 0.000 1.732 172 M HN 0.494 nan 8.290 nan 0.000 0.467 173 T N 0.682 115.246 114.554 0.017 0.000 2.921 173 T HA 0.495 4.841 4.350 -0.006 0.000 0.297 173 T C -1.193 173.533 174.700 0.042 0.000 1.013 173 T CA -0.597 61.515 62.100 0.020 0.000 0.990 173 T CB 1.800 70.674 68.868 0.010 0.000 1.023 173 T HN 0.798 nan 8.240 nan 0.000 0.447 174 T N 2.559 117.154 114.554 0.068 0.000 2.772 174 T HA 0.492 4.838 4.350 -0.006 0.000 0.288 174 T C -0.423 174.344 174.700 0.112 0.000 0.994 174 T CA -0.481 61.699 62.100 0.132 0.000 0.951 174 T CB 0.269 69.279 68.868 0.236 0.000 0.933 174 T HN 0.361 nan 8.240 nan 0.000 0.447 175 V N 7.783 127.740 119.914 0.073 0.000 2.339 175 V HA 0.337 4.453 4.120 -0.006 0.000 0.261 175 V C 0.342 176.466 176.094 0.051 0.000 1.058 175 V CA -0.685 61.640 62.300 0.042 0.000 0.897 175 V CB -0.090 31.727 31.823 -0.011 0.000 1.052 175 V HN 0.797 nan 8.190 nan 0.000 0.480 176 H N 2.814 121.870 119.070 -0.022 0.000 2.621 176 H HA 0.520 5.072 4.556 -0.007 0.000 0.360 176 H C -0.116 175.174 175.328 -0.064 0.000 1.163 176 H CA -0.460 55.555 56.048 -0.056 0.000 1.194 176 H CB 2.343 32.101 29.762 -0.007 0.000 1.649 176 H HN 0.552 nan 8.280 nan 0.000 0.532 177 S N 2.068 117.653 115.700 -0.191 0.000 2.600 177 S HA 0.088 4.554 4.470 -0.006 0.000 0.265 177 S C -0.548 174.149 174.600 0.161 0.000 1.325 177 S CA -0.525 57.608 58.200 -0.112 0.000 1.002 177 S CB 0.080 63.094 63.200 -0.310 0.000 0.921 177 S HN 0.481 nan 8.310 nan 0.000 0.554 178 Y N 0.352 120.714 120.300 0.103 0.000 2.457 178 Y HA 0.498 5.049 4.550 0.000 0.000 0.341 178 Y C 0.660 176.619 175.900 0.099 0.000 1.240 178 Y CA -0.992 57.160 58.100 0.085 0.000 1.437 178 Y CB -0.634 37.849 38.460 0.038 0.000 1.328 178 Y HN 0.607 nan 8.280 nan 0.000 0.588 179 T N -1.244 113.497 114.554 0.313 0.000 2.888 179 T HA 0.284 4.630 4.350 -0.006 0.000 0.288 179 T C 0.467 175.272 174.700 0.176 0.000 1.063 179 T CA -0.668 61.562 62.100 0.217 0.000 1.010 179 T CB 1.114 70.066 68.868 0.139 0.000 1.214 179 T HN 0.766 nan 8.240 nan 0.000 0.533 180 N N -0.163 118.616 118.700 0.131 0.000 2.575 180 N HA -0.042 4.695 4.740 -0.006 0.000 0.192 180 N C 0.642 176.202 175.510 0.084 0.000 1.200 180 N CA 0.569 53.677 53.050 0.097 0.000 0.897 180 N CB -0.422 38.115 38.487 0.083 0.000 0.990 180 N HN 0.757 nan 8.380 nan 0.000 0.449 181 D N -0.313 120.145 120.400 0.097 0.000 2.271 181 D HA -0.004 4.632 4.640 -0.006 0.000 0.206 181 D C 0.388 176.802 176.300 0.190 0.000 0.967 181 D CA 0.555 54.636 54.000 0.135 0.000 0.867 181 D CB 0.333 41.203 40.800 0.117 0.000 0.960 181 D HN 0.339 nan 8.370 nan 0.000 0.509 182 Q N -0.159 119.695 119.800 0.091 0.000 2.222 182 Q HA 0.399 4.735 4.340 -0.006 0.000 0.211 182 Q C -0.128 175.887 176.000 0.024 0.000 1.013 182 Q CA -0.623 55.190 55.803 0.016 0.000 0.993 182 Q CB 0.886 29.613 28.738 -0.020 0.000 1.151 182 Q HN -0.042 nan 8.270 nan 0.000 0.544 183 R N 0.502 120.991 120.500 -0.018 0.000 2.732 183 R HA 0.384 4.721 4.340 -0.006 0.000 0.278 183 R C 1.100 177.354 176.300 -0.077 0.000 0.976 183 R CA -0.493 55.598 56.100 -0.016 0.000 0.963 183 R CB 0.660 30.965 30.300 0.009 0.000 1.150 183 R HN 0.680 nan 8.270 nan 0.000 0.478 184 I N 0.667 121.190 120.570 -0.078 0.000 2.333 184 I HA -0.042 4.125 4.170 -0.006 0.000 0.246 184 I C 0.674 176.743 176.117 -0.081 0.000 1.106 184 I CA 1.279 62.514 61.300 -0.108 0.000 1.411 184 I CB 0.200 38.151 38.000 -0.081 0.000 1.082 184 I HN 0.206 nan 8.210 nan 0.000 0.420 185 L N -0.117 121.076 121.223 -0.050 0.000 2.309 185 L HA 0.314 4.650 4.340 -0.006 0.000 0.261 185 L C -0.928 175.927 176.870 -0.025 0.000 1.021 185 L CA -1.113 53.706 54.840 -0.036 0.000 0.823 185 L CB 1.860 43.902 42.059 -0.028 0.000 1.366 185 L HN -0.028 nan 8.230 nan 0.000 0.423 186 D N 3.248 123.637 120.400 -0.019 0.000 2.451 186 D HA 0.306 4.943 4.640 -0.006 0.000 0.254 186 D C -0.499 175.801 176.300 -0.000 0.000 1.204 186 D CA 0.823 54.816 54.000 -0.011 0.000 0.896 186 D CB 0.448 41.241 40.800 -0.010 0.000 1.136 186 D HN 0.188 nan 8.370 nan 0.000 0.499 187 L N 2.949 124.179 121.223 0.012 0.000 2.469 187 L HA 0.374 4.710 4.340 -0.006 0.000 0.256 187 L C -2.321 174.577 176.870 0.048 0.000 1.006 187 L CA -2.137 52.717 54.840 0.023 0.000 0.832 187 L CB 2.385 44.456 42.059 0.021 0.000 1.421 187 L HN 0.051 nan 8.230 nan 0.000 0.410 191 K N 0.775 121.213 120.400 0.065 0.000 2.020 191 K HA -0.109 4.207 4.320 -0.006 0.000 0.212 191 K C 0.315 177.026 176.600 0.185 0.000 1.050 191 K CA 1.408 57.743 56.287 0.081 0.000 0.929 191 K CB -0.285 32.228 32.500 0.021 0.000 0.714 191 K HN 0.543 nan 8.250 nan 0.000 0.443 192 D N 0.827 121.477 120.400 0.417 0.000 2.339 192 D HA 0.022 4.658 4.640 -0.006 0.000 0.241 192 D C 1.226 177.554 176.300 0.047 0.000 1.183 192 D CA 0.016 54.105 54.000 0.148 0.000 0.859 192 D CB 0.608 41.448 40.800 0.067 0.000 1.067 192 D HN -0.026 nan 8.370 nan 0.000 0.484 193 L N 3.716 124.953 121.223 0.024 0.000 2.265 193 L HA -0.144 4.192 4.340 -0.006 0.000 0.215 193 L C 2.359 179.202 176.870 -0.045 0.000 1.117 193 L CA 0.619 55.458 54.840 -0.001 0.000 0.782 193 L CB -0.191 41.871 42.059 0.006 0.000 0.914 193 L HN 0.323 nan 8.230 nan 0.000 0.441 194 R N 0.420 120.879 120.500 -0.069 0.000 2.057 194 R HA -0.076 4.261 4.340 -0.006 0.000 0.229 194 R C 2.138 178.356 176.300 -0.138 0.000 1.136 194 R CA 1.085 57.137 56.100 -0.081 0.000 0.952 194 R CB -0.572 29.686 30.300 -0.071 0.000 0.848 194 R HN 0.327 nan 8.270 nan 0.000 0.430 195 R N 0.677 121.023 120.500 -0.256 0.000 2.328 195 R HA 0.029 4.365 4.340 -0.006 0.000 0.207 195 R C 1.809 177.848 176.300 -0.435 0.000 1.056 195 R CA 0.737 56.578 56.100 -0.433 0.000 1.016 195 R CB -0.095 29.707 30.300 -0.831 0.000 0.872 195 R HN 0.193 nan 8.270 nan 0.000 0.471 196 A N 0.808 123.484 122.820 -0.240 0.000 2.169 196 A HA 0.024 4.340 4.320 -0.006 0.000 0.212 196 A C 0.485 178.043 177.584 -0.044 0.000 1.153 196 A CA 0.313 52.317 52.037 -0.056 0.000 0.756 196 A CB 0.163 19.172 19.000 0.015 0.000 0.813 196 A HN -0.003 nan 8.150 nan 0.000 0.471 197 R N 0.102 120.562 120.500 -0.067 0.000 2.459 197 R HA 0.492 4.828 4.340 -0.006 0.000 0.281 197 R C 0.195 176.463 176.300 -0.054 0.000 1.050 197 R CA 0.043 56.114 56.100 -0.047 0.000 1.055 197 R CB -0.044 30.231 30.300 -0.041 0.000 1.045 197 R HN 0.193 nan 8.270 nan 0.000 0.495 198 A N 2.157 124.950 122.820 -0.046 0.000 2.550 198 A HA 0.152 4.469 4.320 -0.006 0.000 0.263 198 A C 1.510 179.051 177.584 -0.070 0.000 1.065 198 A CA 0.727 52.728 52.037 -0.060 0.000 0.786 198 A CB -0.253 18.718 19.000 -0.047 0.000 0.985 198 A HN 0.864 nan 8.150 nan 0.000 0.518 199 A N 3.425 126.176 122.820 -0.115 0.000 1.892 199 A HA 0.063 4.380 4.320 -0.006 0.000 0.218 199 A C 2.144 179.674 177.584 -0.089 0.000 1.188 199 A CA 2.139 54.097 52.037 -0.132 0.000 0.631 199 A CB -0.575 18.258 19.000 -0.279 0.000 0.822 199 A HN 1.833 nan 8.150 nan 0.000 0.447 200 A N -1.568 121.165 122.820 -0.145 0.000 2.278 200 A HA 0.246 4.562 4.320 -0.006 0.000 0.212 200 A C 1.539 179.138 177.584 0.024 0.000 1.213 200 A CA 0.607 52.638 52.037 -0.010 0.000 0.840 200 A CB -0.094 18.877 19.000 -0.049 0.000 0.866 200 A HN 0.372 nan 8.150 nan 0.000 0.489 201 E N -0.362 119.840 120.200 0.003 0.000 2.389 201 E HA 0.180 4.526 4.350 -0.006 0.000 0.199 201 E C -0.086 176.521 176.600 0.013 0.000 0.978 201 E CA 0.466 56.869 56.400 0.005 0.000 0.912 201 E CB 0.516 30.209 29.700 -0.010 0.000 0.907 201 E HN 0.394 nan 8.360 nan 0.000 0.494 202 S N -0.307 115.404 115.700 0.018 0.000 2.661 202 S HA 0.540 5.006 4.470 -0.006 0.000 0.285 202 S C -0.242 174.376 174.600 0.031 0.000 1.138 202 S CA -0.672 57.538 58.200 0.017 0.000 0.855 202 S CB 1.789 64.991 63.200 0.003 0.000 1.136 202 S HN -0.020 nan 8.310 nan 0.000 0.484 203 I N 1.980 122.564 120.570 0.023 0.000 2.312 203 I HA 0.354 4.521 4.170 -0.006 0.000 0.291 203 I C -0.966 175.159 176.117 0.013 0.000 1.031 203 I CA -0.056 61.258 61.300 0.024 0.000 1.293 203 I CB 0.429 38.440 38.000 0.019 0.000 1.403 203 I HN 0.399 nan 8.210 nan 0.000 0.484 204 I N 9.027 129.604 120.570 0.012 0.000 2.428 204 I HA 0.298 4.465 4.170 -0.006 0.000 0.279 204 I C -2.330 173.782 176.117 -0.008 0.000 1.040 204 I CA -1.937 59.361 61.300 -0.004 0.000 1.171 204 I CB 0.997 38.987 38.000 -0.016 0.000 1.312 204 I HN 0.253 nan 8.210 nan 0.000 0.470 205 P HA 0.100 nan 4.420 nan 0.000 0.264 205 P C -0.192 177.095 177.300 -0.023 0.000 1.193 205 P CA 0.317 63.410 63.100 -0.011 0.000 0.763 205 P CB 0.877 32.571 31.700 -0.010 0.000 0.810 206 T N 0.705 115.245 114.554 -0.023 0.000 2.711 206 T HA 0.540 4.887 4.350 -0.006 0.000 0.302 206 T C -0.857 173.826 174.700 -0.028 0.000 1.373 206 T CA -0.470 61.609 62.100 -0.034 0.000 1.000 206 T CB 0.662 69.497 68.868 -0.054 0.000 1.483 206 T HN 0.375 nan 8.240 nan 0.000 0.499 207 T N -0.401 114.136 114.554 -0.030 0.000 2.902 207 T HA 0.719 5.066 4.350 -0.006 0.000 0.280 207 T C -0.142 174.538 174.700 -0.033 0.000 0.992 207 T CA -0.520 61.565 62.100 -0.025 0.000 1.015 207 T CB 1.440 70.298 68.868 -0.017 0.000 1.044 207 T HN 0.749 nan 8.240 nan 0.000 0.520 208 T N -0.894 113.644 114.554 -0.027 0.000 3.012 208 T HA 0.576 4.923 4.350 -0.006 0.000 0.330 208 T C 0.601 175.285 174.700 -0.026 0.000 1.321 208 T CA -0.141 61.941 62.100 -0.030 0.000 1.067 208 T CB 1.130 69.985 68.868 -0.022 0.000 1.235 208 T HN 0.980 nan 8.240 nan 0.000 0.479 209 G N 1.316 110.099 108.800 -0.028 0.000 3.393 209 G HA2 0.460 4.416 3.960 -0.006 0.000 0.255 209 G HA3 0.460 4.416 3.960 -0.006 0.000 0.255 209 G C 1.413 176.292 174.900 -0.034 0.000 1.097 209 G CA 0.599 45.682 45.100 -0.027 0.000 0.780 209 G HN 0.964 nan 8.290 nan 0.000 0.540 210 A N 1.293 124.090 122.820 -0.038 0.000 1.908 210 A HA 0.179 4.495 4.320 -0.006 0.000 0.218 210 A C 2.731 180.276 177.584 -0.065 0.000 1.181 210 A CA 2.226 54.231 52.037 -0.052 0.000 0.627 210 A CB -0.607 18.360 19.000 -0.055 0.000 0.818 210 A HN 0.718 nan 8.150 nan 0.000 0.445 211 A N -0.669 122.116 122.820 -0.058 0.000 1.930 211 A HA -0.121 4.195 4.320 -0.006 0.000 0.217 211 A C 2.115 179.662 177.584 -0.062 0.000 1.175 211 A CA 1.857 53.854 52.037 -0.066 0.000 0.627 211 A CB -0.339 18.630 19.000 -0.052 0.000 0.815 211 A HN 0.539 nan 8.150 nan 0.000 0.443 212 K N -0.475 119.897 120.400 -0.048 0.000 2.116 212 K HA 0.118 4.434 4.320 -0.006 0.000 0.203 212 K C 2.081 178.653 176.600 -0.045 0.000 1.052 212 K CA 0.842 57.104 56.287 -0.042 0.000 0.952 212 K CB -0.214 32.268 32.500 -0.031 0.000 0.729 212 K HN 0.396 nan 8.250 nan 0.000 0.446 213 A N 0.785 123.578 122.820 -0.045 0.000 2.178 213 A HA -0.081 4.236 4.320 -0.006 0.000 0.218 213 A C 2.047 179.597 177.584 -0.057 0.000 1.157 213 A CA 0.936 52.947 52.037 -0.043 0.000 0.689 213 A CB -0.395 18.584 19.000 -0.035 0.000 0.787 213 A HN 0.078 nan 8.150 nan 0.000 0.465 214 V N -0.526 119.342 119.914 -0.076 0.000 2.759 214 V HA -0.196 3.920 4.120 -0.006 0.000 0.256 214 V C 2.867 178.909 176.094 -0.087 0.000 1.080 214 V CA 1.480 63.723 62.300 -0.095 0.000 1.101 214 V CB -0.740 31.006 31.823 -0.129 0.000 0.698 214 V HN 0.622 nan 8.190 nan 0.000 0.477 215 A N -0.242 122.533 122.820 -0.075 0.000 2.015 215 A HA -0.112 4.204 4.320 -0.006 0.000 0.219 215 A C 2.134 179.687 177.584 -0.052 0.000 1.163 215 A CA 1.384 53.381 52.037 -0.067 0.000 0.646 215 A CB -0.365 18.602 19.000 -0.054 0.000 0.806 215 A HN 0.527 nan 8.150 nan 0.000 0.448 216 L N -0.281 120.915 121.223 -0.045 0.000 2.141 216 L HA -0.133 4.203 4.340 -0.006 0.000 0.209 216 L C 2.497 179.343 176.870 -0.040 0.000 1.094 216 L CA 1.478 56.297 54.840 -0.036 0.000 0.763 216 L CB -0.411 41.630 42.059 -0.030 0.000 0.908 216 L HN 0.462 nan 8.230 nan 0.000 0.437 217 V N -3.748 116.137 119.914 -0.049 0.000 3.125 217 V HA 0.144 4.261 4.120 -0.006 0.000 0.249 217 V C 0.850 176.913 176.094 -0.052 0.000 1.113 217 V CA 0.155 62.426 62.300 -0.049 0.000 1.106 217 V CB 0.062 31.853 31.823 -0.053 0.000 0.768 217 V HN 0.193 nan 8.190 nan 0.000 0.468 218 L N 1.012 122.194 121.223 -0.067 0.000 2.462 218 L HA 0.482 4.818 4.340 -0.006 0.000 0.255 218 L C -2.066 174.752 176.870 -0.087 0.000 1.076 218 L CA -1.329 53.465 54.840 -0.076 0.000 0.920 218 L CB 1.864 43.862 42.059 -0.101 0.000 1.214 218 L HN -0.012 nan 8.230 nan 0.000 0.472 219 P HA -0.161 nan 4.420 nan 0.000 0.219 219 P C 0.972 178.234 177.300 -0.062 0.000 1.146 219 P CA 1.161 64.231 63.100 -0.050 0.000 0.808 219 P CB 0.321 32.005 31.700 -0.026 0.000 0.779 220 E N -0.761 119.392 120.200 -0.078 0.000 2.338 220 E HA -0.059 4.287 4.350 -0.006 0.000 0.197 220 E C 1.409 177.897 176.600 -0.187 0.000 1.007 220 E CA 0.559 56.905 56.400 -0.090 0.000 0.849 220 E CB -0.355 29.317 29.700 -0.047 0.000 0.774 220 E HN 0.341 nan 8.360 nan 0.000 0.506 221 L N 0.765 121.852 121.223 -0.226 0.000 2.592 221 L HA 0.085 4.422 4.340 -0.006 0.000 0.227 221 L C 0.977 177.773 176.870 -0.123 0.000 1.127 221 L CA -0.085 54.620 54.840 -0.226 0.000 0.884 221 L CB -0.096 41.812 42.059 -0.253 0.000 1.065 221 L HN -0.058 nan 8.230 nan 0.000 0.457 222 K N 1.381 121.726 120.400 -0.092 0.000 2.430 222 K HA 0.090 4.407 4.320 -0.006 0.000 0.280 222 K C 1.080 177.652 176.600 -0.046 0.000 1.063 222 K CA 0.922 57.174 56.287 -0.059 0.000 1.071 222 K CB 0.117 32.592 32.500 -0.041 0.000 0.899 222 K HN 0.245 nan 8.250 nan 0.000 0.473 223 G N 3.733 112.508 108.800 -0.041 0.000 2.160 223 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.251 223 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.251 223 G C 0.484 175.366 174.900 -0.031 0.000 1.008 223 G CA 0.629 45.711 45.100 -0.030 0.000 0.724 223 G HN 0.753 nan 8.290 nan 0.000 0.514 224 K N -1.139 119.234 120.400 -0.044 0.000 2.335 224 K HA 0.362 4.678 4.320 -0.006 0.000 0.195 224 K C 1.001 177.580 176.600 -0.035 0.000 1.058 224 K CA 0.377 56.641 56.287 -0.038 0.000 0.988 224 K CB 0.469 32.935 32.500 -0.056 0.000 0.880 224 K HN 0.430 nan 8.250 nan 0.000 0.513 225 L N 0.683 121.879 121.223 -0.046 0.000 2.333 225 L HA 0.434 4.771 4.340 -0.006 0.000 0.269 225 L C -0.498 176.349 176.870 -0.037 0.000 1.010 225 L CA -1.071 53.742 54.840 -0.045 0.000 0.818 225 L CB 1.521 43.540 42.059 -0.067 0.000 1.306 225 L HN -0.068 nan 8.230 nan 0.000 0.430 226 N N -0.367 118.315 118.700 -0.031 0.000 3.020 226 N HA 0.844 5.580 4.740 -0.006 0.000 0.248 226 N C -1.088 174.409 175.510 -0.022 0.000 1.480 226 N CA 0.199 53.234 53.050 -0.025 0.000 0.874 226 N CB 2.649 41.125 38.487 -0.018 0.000 1.433 226 N HN 0.871 nan 8.380 nan 0.000 0.530 227 G N -0.470 108.319 108.800 -0.017 0.000 2.320 227 G HA2 0.479 4.435 3.960 -0.006 0.000 0.297 227 G HA3 0.479 4.435 3.960 -0.006 0.000 0.297 227 G C -1.441 173.453 174.900 -0.010 0.000 1.344 227 G CA -0.087 45.006 45.100 -0.012 0.000 0.851 227 G HN 0.747 nan 8.290 nan 0.000 0.567 228 M N -1.442 118.156 119.600 -0.004 0.000 3.223 228 M HA 0.949 5.425 4.480 -0.006 0.000 0.282 228 M C -0.684 175.619 176.300 0.005 0.000 1.346 228 M CA -0.948 54.350 55.300 -0.004 0.000 0.789 228 M CB 1.662 34.259 32.600 -0.005 0.000 1.724 228 M HN 1.957 nan 8.290 nan 0.000 0.447 229 A N 1.202 124.022 122.820 0.001 0.000 2.454 229 A HA 0.904 5.220 4.320 -0.006 0.000 0.302 229 A C -1.204 176.386 177.584 0.010 0.000 1.079 229 A CA -0.859 51.185 52.037 0.011 0.000 0.731 229 A CB 2.007 20.996 19.000 -0.019 0.000 1.299 229 A HN 0.838 nan 8.150 nan 0.000 0.413 230 M N 3.092 122.711 119.600 0.032 0.000 2.035 230 M HA 0.347 4.824 4.480 -0.006 0.000 0.286 230 M C -0.802 175.534 176.300 0.060 0.000 0.907 230 M CA -0.437 54.883 55.300 0.032 0.000 0.935 230 M CB 1.187 33.804 32.600 0.028 0.000 1.557 230 M HN 0.607 nan 8.290 nan 0.000 0.426 231 R N 2.388 122.918 120.500 0.051 0.000 2.308 231 R HA 0.666 5.002 4.340 -0.006 0.000 0.305 231 R C -0.069 176.284 176.300 0.088 0.000 1.053 231 R CA -0.335 55.819 56.100 0.090 0.000 0.957 231 R CB 1.256 31.600 30.300 0.074 0.000 1.022 231 R HN 0.632 nan 8.270 nan 0.000 0.461 232 V N -0.157 119.817 119.914 0.101 0.000 3.074 232 V HA 0.522 4.639 4.120 -0.006 0.000 0.314 232 V C -2.388 173.785 176.094 0.133 0.000 1.117 232 V CA -2.732 59.620 62.300 0.088 0.000 1.014 232 V CB 2.213 34.066 31.823 0.050 0.000 1.057 232 V HN 0.449 nan 8.190 nan 0.000 0.438 233 P HA 0.177 nan 4.420 nan 0.000 0.246 233 P C -0.019 177.332 177.300 0.085 0.000 1.675 233 P CA 0.549 63.792 63.100 0.237 0.000 0.908 233 P CB -1.042 30.759 31.700 0.167 0.000 1.890 234 T N -3.516 110.944 114.554 -0.158 0.000 2.893 234 T HA 0.539 4.885 4.350 -0.006 0.000 0.291 234 T C -2.516 171.718 174.700 -0.777 0.000 1.028 234 T CA -2.345 59.578 62.100 -0.295 0.000 0.995 234 T CB 2.705 71.478 68.868 -0.159 0.000 1.051 234 T HN -0.195 nan 8.240 nan 0.000 0.470 235 P HA 0.273 nan 4.420 nan 0.000 0.259 235 P C -0.219 176.835 177.300 -0.411 0.000 1.233 235 P CA 0.222 62.842 63.100 -0.800 0.000 0.827 235 P CB 0.208 31.677 31.700 -0.385 0.000 1.154 236 N N -1.199 117.312 118.700 -0.315 0.000 2.859 236 N HA 0.383 5.120 4.740 -0.006 0.000 0.250 236 N C -1.826 173.560 175.510 -0.206 0.000 1.341 236 N CA -0.394 52.517 53.050 -0.231 0.000 0.881 236 N CB 1.376 39.754 38.487 -0.182 0.000 1.516 236 N HN -0.301 nan 8.380 nan 0.000 0.503 237 V N 0.165 119.949 119.914 -0.216 0.000 3.345 237 V HA -0.072 4.044 4.120 -0.006 0.000 0.481 237 V C -0.775 175.146 176.094 -0.289 0.000 0.682 237 V CA 0.322 62.512 62.300 -0.183 0.000 2.024 237 V CB -1.509 30.294 31.823 -0.033 0.000 2.475 237 V HN 0.826 nan 8.190 nan 0.000 0.501 238 S N 2.257 117.672 115.700 -0.475 0.000 2.685 238 S HA 0.930 5.396 4.470 -0.006 0.000 0.282 238 S C -0.631 173.765 174.600 -0.340 0.000 1.159 238 S CA -0.345 57.540 58.200 -0.526 0.000 0.833 238 S CB 2.553 65.199 63.200 -0.923 0.000 1.151 238 S HN 1.791 nan 8.310 nan 0.000 0.485 239 V N 1.194 121.026 119.914 -0.136 0.000 2.808 239 V HA 0.628 4.744 4.120 -0.006 0.000 0.308 239 V C -1.406 174.725 176.094 0.062 0.000 1.099 239 V CA -0.493 61.747 62.300 -0.101 0.000 0.920 239 V CB 1.917 33.396 31.823 -0.574 0.000 1.014 239 V HN 0.740 nan 8.190 nan 0.000 0.425 240 V N 5.070 125.054 119.914 0.118 0.000 2.439 240 V HA 0.503 4.619 4.120 -0.006 0.000 0.282 240 V C -0.520 175.588 176.094 0.024 0.000 1.039 240 V CA -0.180 62.189 62.300 0.116 0.000 0.913 240 V CB 1.776 33.700 31.823 0.169 0.000 0.983 240 V HN 0.991 nan 8.190 nan 0.000 0.460 241 D N 4.551 124.970 120.400 0.031 0.000 2.440 241 D HA 0.386 5.022 4.640 -0.006 0.000 0.252 241 D C -1.088 175.241 176.300 0.048 0.000 1.180 241 D CA -0.363 53.637 54.000 -0.001 0.000 0.894 241 D CB 1.443 42.215 40.800 -0.047 0.000 1.111 241 D HN 0.350 nan 8.370 nan 0.000 0.544 242 L N 4.344 125.628 121.223 0.100 0.000 2.296 242 L HA 0.602 4.938 4.340 -0.006 0.000 0.286 242 L C -1.380 175.533 176.870 0.072 0.000 1.023 242 L CA -0.648 54.258 54.840 0.110 0.000 0.812 242 L CB 1.688 43.874 42.059 0.213 0.000 1.223 242 L HN 0.258 nan 8.230 nan 0.000 0.421 243 V N 5.527 125.465 119.914 0.041 0.000 2.328 243 V HA 0.819 4.936 4.120 -0.006 0.000 0.278 243 V C 0.164 176.275 176.094 0.029 0.000 1.021 243 V CA -0.192 62.123 62.300 0.026 0.000 0.838 243 V CB 0.888 32.717 31.823 0.010 0.000 0.999 243 V HN 0.929 nan 8.190 nan 0.000 0.447 244 A N 3.894 126.735 122.820 0.035 0.000 2.386 244 A HA 0.860 5.177 4.320 -0.006 0.000 0.311 244 A C -0.702 176.899 177.584 0.028 0.000 1.068 244 A CA -0.634 51.426 52.037 0.040 0.000 0.743 244 A CB 1.705 20.747 19.000 0.069 0.000 1.258 244 A HN 0.618 nan 8.150 nan 0.000 0.429 245 E N 1.659 121.876 120.200 0.029 0.000 2.055 245 E HA 0.531 4.877 4.350 -0.006 0.000 0.274 245 E C -1.104 175.519 176.600 0.039 0.000 0.949 245 E CA -0.374 56.039 56.400 0.022 0.000 0.775 245 E CB 0.520 30.231 29.700 0.019 0.000 1.097 245 E HN 0.473 nan 8.360 nan 0.000 0.404 246 L N 3.479 124.721 121.223 0.031 0.000 2.439 246 L HA 0.265 4.601 4.340 -0.006 0.000 0.259 246 L C 1.663 178.562 176.870 0.047 0.000 1.129 246 L CA 0.359 55.231 54.840 0.052 0.000 0.803 246 L CB 0.938 43.002 42.059 0.008 0.000 1.161 246 L HN 0.605 nan 8.230 nan 0.000 0.462 247 E N 0.167 120.406 120.200 0.066 0.000 2.216 247 E HA 0.030 4.376 4.350 -0.006 0.000 0.192 247 E C 0.010 176.637 176.600 0.045 0.000 0.973 247 E CA 0.289 56.717 56.400 0.046 0.000 0.851 247 E CB 0.227 29.949 29.700 0.036 0.000 0.804 247 E HN 0.404 nan 8.360 nan 0.000 0.477 248 K N 1.311 121.756 120.400 0.074 0.000 2.090 248 K HA 0.221 4.538 4.320 -0.006 0.000 0.250 248 K C -0.250 176.363 176.600 0.022 0.000 1.004 248 K CA -0.284 56.047 56.287 0.073 0.000 0.919 248 K CB 1.124 33.721 32.500 0.162 0.000 1.045 248 K HN -0.030 nan 8.250 nan 0.000 0.471 249 E N 1.455 121.661 120.200 0.009 0.000 2.174 249 E HA 0.207 4.553 4.350 -0.006 0.000 0.282 249 E C -0.633 175.934 176.600 -0.055 0.000 0.992 249 E CA -0.614 55.769 56.400 -0.027 0.000 0.803 249 E CB 1.264 30.955 29.700 -0.015 0.000 1.090 249 E HN 0.321 nan 8.360 nan 0.000 0.396 250 V N -0.087 119.749 119.914 -0.130 0.000 3.158 250 V HA 0.744 4.860 4.120 -0.006 0.000 0.315 250 V C -0.076 175.937 176.094 -0.135 0.000 1.148 250 V CA -0.840 61.342 62.300 -0.196 0.000 1.042 250 V CB 1.803 33.322 31.823 -0.506 0.000 1.101 250 V HN 0.731 nan 8.190 nan 0.000 0.448 251 T N -2.280 112.199 114.554 -0.124 0.000 2.908 251 T HA 0.567 4.913 4.350 -0.006 0.000 0.290 251 T C 0.779 175.430 174.700 -0.082 0.000 1.034 251 T CA -0.029 62.025 62.100 -0.076 0.000 1.010 251 T CB 1.533 70.380 68.868 -0.035 0.000 1.068 251 T HN 0.709 nan 8.240 nan 0.000 0.481 252 V N 1.874 121.757 119.914 -0.051 0.000 2.278 252 V HA -0.206 3.911 4.120 -0.006 0.000 0.251 252 V C 2.595 178.688 176.094 -0.001 0.000 1.062 252 V CA 2.449 64.731 62.300 -0.030 0.000 1.038 252 V CB -1.102 30.714 31.823 -0.012 0.000 0.646 252 V HN 0.955 nan 8.190 nan 0.000 0.447 253 E N -0.036 120.169 120.200 0.008 0.000 2.110 253 E HA -0.200 4.146 4.350 -0.006 0.000 0.193 253 E C 2.143 178.769 176.600 0.043 0.000 0.988 253 E CA 1.321 57.741 56.400 0.032 0.000 0.804 253 E CB -0.279 29.436 29.700 0.026 0.000 0.745 253 E HN 0.673 nan 8.360 nan 0.000 0.458 254 E N 0.326 120.545 120.200 0.032 0.000 2.031 254 E HA -0.155 4.191 4.350 -0.006 0.000 0.193 254 E C 2.167 178.866 176.600 0.164 0.000 0.994 254 E CA 1.310 57.763 56.400 0.089 0.000 0.800 254 E CB -0.074 29.676 29.700 0.083 0.000 0.752 254 E HN 0.069 nan 8.360 nan 0.000 0.447 255 V N 2.266 122.204 119.914 0.039 0.000 2.233 255 V HA -0.305 3.811 4.120 -0.006 0.000 0.247 255 V C 1.965 178.156 176.094 0.161 0.000 1.050 255 V CA 1.971 64.325 62.300 0.090 0.000 1.010 255 V CB -0.622 31.147 31.823 -0.090 0.000 0.637 255 V HN 0.262 nan 8.190 nan 0.000 0.444 256 N N 0.407 119.180 118.700 0.123 0.000 2.104 256 N HA -0.154 4.583 4.740 -0.006 0.000 0.190 256 N C 1.873 177.396 175.510 0.021 0.000 1.024 256 N CA 1.770 54.932 53.050 0.186 0.000 0.853 256 N CB -0.674 37.977 38.487 0.273 0.000 1.008 256 N HN 0.507 nan 8.380 nan 0.000 0.424 257 A N 0.875 123.703 122.820 0.014 0.000 1.908 257 A HA -0.050 4.266 4.320 -0.006 0.000 0.218 257 A C 2.350 179.905 177.584 -0.049 0.000 1.181 257 A CA 2.157 54.164 52.037 -0.050 0.000 0.627 257 A CB -0.871 18.135 19.000 0.010 0.000 0.818 257 A HN 0.343 nan 8.150 nan 0.000 0.445 258 A N -0.649 122.204 122.820 0.054 0.000 1.930 258 A HA 0.070 4.387 4.320 -0.006 0.000 0.217 258 A C 2.148 179.740 177.584 0.012 0.000 1.175 258 A CA 1.344 53.406 52.037 0.041 0.000 0.627 258 A CB -0.486 18.576 19.000 0.104 0.000 0.815 258 A HN 0.464 nan 8.150 nan 0.000 0.443 259 L N -0.732 120.516 121.223 0.041 0.000 2.109 259 L HA -0.118 4.218 4.340 -0.006 0.000 0.207 259 L C 2.602 179.420 176.870 -0.088 0.000 1.086 259 L CA 1.600 56.473 54.840 0.055 0.000 0.760 259 L CB -0.314 41.843 42.059 0.164 0.000 0.910 259 L HN 0.400 nan 8.230 nan 0.000 0.437 260 K N 0.432 120.598 120.400 -0.390 0.000 2.097 260 K HA -0.138 4.178 4.320 -0.006 0.000 0.205 260 K C 2.084 178.521 176.600 -0.272 0.000 1.050 260 K CA 1.179 57.068 56.287 -0.663 0.000 0.938 260 K CB 0.047 31.877 32.500 -1.117 0.000 0.718 260 K HN 0.261 nan 8.250 nan 0.000 0.442 261 A N 1.139 123.857 122.820 -0.171 0.000 1.873 261 A HA -0.040 4.276 4.320 -0.006 0.000 0.215 261 A C 2.321 179.872 177.584 -0.055 0.000 1.186 261 A CA 1.666 53.647 52.037 -0.093 0.000 0.616 261 A CB -0.690 18.266 19.000 -0.073 0.000 0.823 261 A HN 0.426 nan 8.150 nan 0.000 0.442 262 A N -0.016 122.781 122.820 -0.038 0.000 1.877 262 A HA 0.146 4.462 4.320 -0.006 0.000 0.216 262 A C 2.520 180.108 177.584 0.007 0.000 1.186 262 A CA 2.190 54.223 52.037 -0.007 0.000 0.620 262 A CB -1.095 17.913 19.000 0.012 0.000 0.822 262 A HN 1.073 nan 8.150 nan 0.000 0.443 263 A N -0.168 122.661 122.820 0.016 0.000 1.908 263 A HA -0.192 4.124 4.320 -0.006 0.000 0.218 263 A C 1.884 179.483 177.584 0.024 0.000 1.181 263 A CA 1.679 53.742 52.037 0.043 0.000 0.627 263 A CB -0.514 18.538 19.000 0.086 0.000 0.818 263 A HN 0.648 nan 8.150 nan 0.000 0.445 264 E N -0.989 119.208 120.200 -0.004 0.000 2.435 264 E HA 0.087 4.434 4.350 -0.006 0.000 0.195 264 E C 1.524 178.120 176.600 -0.006 0.000 1.029 264 E CA 0.340 56.736 56.400 -0.005 0.000 0.865 264 E CB 0.069 29.754 29.700 -0.025 0.000 0.833 264 E HN 0.606 nan 8.360 nan 0.000 0.510 265 G N 1.034 109.829 108.800 -0.009 0.000 2.667 265 G HA2 -0.085 3.871 3.960 -0.006 0.000 0.209 265 G HA3 -0.085 3.871 3.960 -0.006 0.000 0.209 265 G C 0.998 175.896 174.900 -0.003 0.000 1.963 265 G CA 0.122 45.217 45.100 -0.008 0.000 0.728 265 G HN 0.123 nan 8.290 nan 0.000 0.807 266 E N -0.125 120.072 120.200 -0.006 0.000 2.097 266 E HA -0.079 4.268 4.350 -0.006 0.000 0.196 266 E C 2.012 178.612 176.600 -0.000 0.000 1.000 266 E CA 1.119 57.517 56.400 -0.004 0.000 0.804 266 E CB -0.250 29.445 29.700 -0.008 0.000 0.740 266 E HN 0.329 nan 8.360 nan 0.000 0.454 267 L N 0.689 121.917 121.223 0.008 0.000 2.628 267 L HA 0.156 4.493 4.340 -0.006 0.000 0.229 267 L C 0.694 177.576 176.870 0.020 0.000 1.137 267 L CA -0.312 54.537 54.840 0.016 0.000 0.909 267 L CB -0.052 42.026 42.059 0.032 0.000 1.137 267 L HN -0.000 nan 8.230 nan 0.000 0.470 268 K N 1.321 121.731 120.400 0.017 0.000 2.441 268 K HA 0.013 4.329 4.320 -0.006 0.000 0.273 268 K C 1.137 177.746 176.600 0.016 0.000 1.090 268 K CA 1.116 57.415 56.287 0.019 0.000 1.158 268 K CB 0.043 32.551 32.500 0.013 0.000 0.847 268 K HN 0.342 nan 8.250 nan 0.000 0.483 269 G N 3.360 112.173 108.800 0.021 0.000 2.238 269 G HA2 -0.234 3.722 3.960 -0.006 0.000 0.217 269 G HA3 -0.234 3.722 3.960 -0.006 0.000 0.217 269 G C 0.650 175.558 174.900 0.013 0.000 0.996 269 G CA 0.196 45.302 45.100 0.010 0.000 0.632 269 G HN 0.605 nan 8.290 nan 0.000 0.503 270 I N -0.730 119.855 120.570 0.024 0.000 3.518 270 I HA 0.430 4.596 4.170 -0.006 0.000 0.260 270 I C 0.677 176.830 176.117 0.061 0.000 1.148 270 I CA -0.021 61.298 61.300 0.033 0.000 1.440 270 I CB 0.314 38.323 38.000 0.015 0.000 1.485 270 I HN 0.127 nan 8.210 nan 0.000 0.456 271 L N 1.427 122.692 121.223 0.069 0.000 2.295 271 L HA 0.747 5.083 4.340 -0.006 0.000 0.285 271 L C -0.293 176.637 176.870 0.100 0.000 1.035 271 L CA -0.123 54.775 54.840 0.097 0.000 0.806 271 L CB 1.154 43.280 42.059 0.112 0.000 1.214 271 L HN 0.132 nan 8.230 nan 0.000 0.426 272 A N 4.102 126.991 122.820 0.116 0.000 2.430 272 A HA 0.701 5.017 4.320 -0.006 0.000 0.300 272 A C -1.986 175.711 177.584 0.189 0.000 1.124 272 A CA -0.474 51.646 52.037 0.138 0.000 0.766 272 A CB 1.141 20.214 19.000 0.123 0.000 1.328 272 A HN 0.689 nan 8.150 nan 0.000 0.424 273 Y N 0.405 120.737 120.300 0.052 0.000 2.425 273 Y HA 0.630 5.176 4.550 -0.006 0.000 0.344 273 Y C -0.245 175.698 175.900 0.072 0.000 0.969 273 Y CA -0.332 57.795 58.100 0.045 0.000 1.052 273 Y CB 2.078 40.557 38.460 0.032 0.000 1.215 273 Y HN 0.762 nan 8.280 nan 0.000 0.451 274 S N 4.253 119.719 115.700 -0.391 0.000 2.614 274 S HA 0.355 4.821 4.470 -0.006 0.000 0.288 274 S C -0.462 173.935 174.600 -0.338 0.000 1.137 274 S CA -0.576 57.501 58.200 -0.204 0.000 0.992 274 S CB 1.248 64.479 63.200 0.052 0.000 1.026 274 S HN 0.908 nan 8.310 nan 0.000 0.486 275 E N 2.063 122.143 120.200 -0.200 0.000 2.463 275 E HA 0.132 4.479 4.350 -0.006 0.000 0.193 275 E C -0.136 176.438 176.600 -0.044 0.000 1.041 275 E CA 0.059 56.384 56.400 -0.125 0.000 0.879 275 E CB 0.429 30.106 29.700 -0.039 0.000 0.997 275 E HN 0.661 nan 8.360 nan 0.000 0.478 276 E N 1.982 122.165 120.200 -0.028 0.000 2.319 276 E HA 0.139 4.485 4.350 -0.006 0.000 0.268 276 E C -2.255 174.355 176.600 0.016 0.000 1.050 276 E CA -1.902 54.490 56.400 -0.013 0.000 0.878 276 E CB 0.904 30.584 29.700 -0.035 0.000 1.066 276 E HN -0.037 nan 8.360 nan 0.000 0.406 277 P HA 0.245 nan 4.420 nan 0.000 0.226 277 P C -0.535 176.777 177.300 0.021 0.000 1.832 277 P CA 0.031 63.155 63.100 0.040 0.000 1.092 277 P CB 0.040 31.753 31.700 0.022 0.000 1.873 278 L N 2.012 123.250 121.223 0.026 0.000 2.416 278 L HA 0.653 4.990 4.340 -0.006 0.000 0.263 278 L C 0.886 177.714 176.870 -0.071 0.000 1.065 278 L CA -1.230 53.547 54.840 -0.105 0.000 0.798 278 L CB 1.512 43.393 42.059 -0.296 0.000 1.267 278 L HN 0.052 nan 8.230 nan 0.000 0.467 279 V N -3.071 116.713 119.914 -0.216 0.000 3.126 279 V HA 0.380 4.496 4.120 -0.006 0.000 0.314 279 V C 0.852 176.698 176.094 -0.414 0.000 1.138 279 V CA -0.095 62.113 62.300 -0.154 0.000 1.034 279 V CB 1.394 33.193 31.823 -0.039 0.000 1.075 279 V HN 0.901 nan 8.190 nan 0.000 0.442 280 S N 0.675 116.217 115.700 -0.262 0.000 2.387 280 S HA -0.213 4.254 4.470 -0.006 0.000 0.230 280 S C 1.719 176.228 174.600 -0.151 0.000 1.035 280 S CA 1.591 59.690 58.200 -0.168 0.000 1.014 280 S CB -0.677 62.610 63.200 0.146 0.000 0.836 280 S HN 0.800 nan 8.310 nan 0.000 0.466 281 R N 1.546 121.963 120.500 -0.138 0.000 2.152 281 R HA -0.015 4.321 4.340 -0.006 0.000 0.232 281 R C 1.460 177.645 176.300 -0.192 0.000 1.117 281 R CA 1.347 57.367 56.100 -0.133 0.000 0.981 281 R CB -0.927 29.310 30.300 -0.105 0.000 0.870 281 R HN 0.562 nan 8.270 nan 0.000 0.451 282 D N -0.386 119.831 120.400 -0.305 0.000 2.269 282 D HA -0.119 4.518 4.640 -0.006 0.000 0.208 282 D C 1.043 176.990 176.300 -0.588 0.000 0.963 282 D CA 1.007 54.736 54.000 -0.453 0.000 0.864 282 D CB -0.037 40.380 40.800 -0.638 0.000 0.936 282 D HN 0.296 nan 8.370 nan 0.000 0.505 283 Y N 0.101 120.215 120.300 -0.310 0.000 2.457 283 Y HA 0.121 4.667 4.550 -0.007 0.000 0.263 283 Y C 0.691 176.519 175.900 -0.120 0.000 1.164 283 Y CA -0.658 57.301 58.100 -0.234 0.000 1.274 283 Y CB -0.192 38.088 38.460 -0.300 0.000 1.097 283 Y HN -0.212 nan 8.280 nan 0.000 0.523 284 N N 0.784 119.465 118.700 -0.032 0.000 2.468 284 N HA 0.248 4.985 4.740 -0.006 0.000 0.265 284 N C 1.098 176.623 175.510 0.025 0.000 1.199 284 N CA 1.508 54.556 53.050 -0.003 0.000 0.928 284 N CB 0.564 39.024 38.487 -0.045 0.000 1.059 284 N HN 0.489 nan 8.380 nan 0.000 0.467 285 G N 1.412 110.268 108.800 0.094 0.000 2.176 285 G HA2 -0.266 3.691 3.960 -0.006 0.000 0.253 285 G HA3 -0.266 3.691 3.960 -0.006 0.000 0.253 285 G C 0.274 175.214 174.900 0.066 0.000 0.979 285 G CA 0.337 45.497 45.100 0.100 0.000 0.641 285 G HN 0.801 nan 8.290 nan 0.000 0.530 286 S N 0.501 116.246 115.700 0.076 0.000 2.552 286 S HA 0.429 4.895 4.470 -0.006 0.000 0.289 286 S C 1.808 176.431 174.600 0.038 0.000 1.304 286 S CA 1.389 59.634 58.200 0.075 0.000 1.063 286 S CB 0.792 64.098 63.200 0.177 0.000 0.848 286 S HN 1.198 nan 8.310 nan 0.000 0.499 287 T N 1.384 115.896 114.554 -0.069 0.000 2.990 287 T HA 0.173 4.519 4.350 -0.006 0.000 0.250 287 T C 0.905 175.561 174.700 -0.073 0.000 1.041 287 T CA 0.350 62.322 62.100 -0.214 0.000 1.010 287 T CB -0.512 67.880 68.868 -0.793 0.000 1.003 287 T HN 0.593 nan 8.240 nan 0.000 0.499 288 V N 0.826 120.740 119.914 0.001 0.000 3.503 288 V HA 0.439 4.556 4.120 -0.006 0.000 0.300 288 V C 1.082 177.237 176.094 0.102 0.000 1.099 288 V CA 0.132 62.461 62.300 0.047 0.000 1.117 288 V CB 0.965 32.825 31.823 0.062 0.000 1.122 288 V HN 0.268 nan 8.190 nan 0.000 0.476 289 S N 0.558 116.321 115.700 0.106 0.000 2.517 289 S HA 0.284 4.750 4.470 -0.006 0.000 0.214 289 S C 0.608 175.294 174.600 0.144 0.000 0.991 289 S CA 0.671 58.950 58.200 0.133 0.000 0.906 289 S CB 0.011 63.265 63.200 0.091 0.000 0.789 289 S HN 1.238 nan 8.310 nan 0.000 0.513 290 S N 0.902 116.684 115.700 0.138 0.000 2.570 290 S HA 0.400 4.866 4.470 -0.006 0.000 0.286 290 S C -1.524 173.138 174.600 0.103 0.000 1.143 290 S CA -0.526 57.759 58.200 0.142 0.000 0.921 290 S CB 1.184 64.494 63.200 0.183 0.000 1.108 290 S HN 0.042 nan 8.310 nan 0.000 0.456 291 T N 5.556 120.146 114.554 0.061 0.000 2.786 291 T HA 0.460 4.806 4.350 -0.006 0.000 0.283 291 T C -0.026 174.660 174.700 -0.023 0.000 0.992 291 T CA -0.614 61.510 62.100 0.040 0.000 0.954 291 T CB 0.571 69.454 68.868 0.025 0.000 0.934 291 T HN 0.589 nan 8.240 nan 0.000 0.440 292 I N 3.142 123.681 120.570 -0.053 0.000 2.556 292 I HA 0.062 4.228 4.170 -0.006 0.000 0.284 292 I C 0.939 176.968 176.117 -0.146 0.000 1.114 292 I CA 0.004 61.201 61.300 -0.172 0.000 1.418 292 I CB 0.321 38.269 38.000 -0.087 0.000 1.394 292 I HN 0.742 nan 8.210 nan 0.000 0.552 293 D N 6.540 126.843 120.400 -0.161 0.000 2.494 293 D HA 0.233 4.869 4.640 -0.006 0.000 0.217 293 D C 1.042 177.260 176.300 -0.136 0.000 1.153 293 D CA -0.177 53.803 54.000 -0.032 0.000 0.954 293 D CB 1.072 41.884 40.800 0.021 0.000 1.034 293 D HN 0.673 nan 8.370 nan 0.000 0.518 294 A N 4.032 126.700 122.820 -0.253 0.000 1.948 294 A HA -0.188 4.128 4.320 -0.006 0.000 0.220 294 A C 2.140 179.659 177.584 -0.108 0.000 1.177 294 A CA 1.020 52.897 52.037 -0.268 0.000 0.636 294 A CB -0.343 18.287 19.000 -0.616 0.000 0.815 294 A HN 0.702 nan 8.150 nan 0.000 0.449 295 L N -0.369 120.809 121.223 -0.075 0.000 2.622 295 L HA -0.019 4.317 4.340 -0.006 0.000 0.233 295 L C 1.961 178.815 176.870 -0.027 0.000 1.156 295 L CA 0.741 55.564 54.840 -0.029 0.000 0.866 295 L CB -0.108 41.946 42.059 -0.008 0.000 0.980 295 L HN 0.256 nan 8.230 nan 0.000 0.448 296 S N -1.682 113.990 115.700 -0.048 0.000 2.503 296 S HA 0.026 4.492 4.470 -0.006 0.000 0.215 296 S C 0.907 175.472 174.600 -0.059 0.000 1.003 296 S CA -0.079 58.087 58.200 -0.057 0.000 0.910 296 S CB 0.084 63.229 63.200 -0.091 0.000 0.790 296 S HN 0.343 nan 8.310 nan 0.000 0.514 297 T N 3.001 117.522 114.554 -0.055 0.000 2.908 297 T HA 0.235 4.581 4.350 -0.006 0.000 0.301 297 T C -0.344 174.338 174.700 -0.030 0.000 1.019 297 T CA 0.713 62.788 62.100 -0.041 0.000 1.152 297 T CB 0.172 69.031 68.868 -0.015 0.000 0.966 297 T HN 0.240 nan 8.240 nan 0.000 0.540 298 M N 3.363 122.943 119.600 -0.033 0.000 2.433 298 M HA 0.577 5.054 4.480 -0.006 0.000 0.290 298 M C -1.854 174.425 176.300 -0.036 0.000 1.173 298 M CA -0.704 54.577 55.300 -0.030 0.000 0.905 298 M CB 1.839 34.422 32.600 -0.029 0.000 1.692 298 M HN 0.387 nan 8.290 nan 0.000 0.462 299 V N 4.849 124.741 119.914 -0.038 0.000 2.876 299 V HA 0.647 4.764 4.120 -0.006 0.000 0.312 299 V C -0.773 175.300 176.094 -0.035 0.000 1.085 299 V CA -0.695 61.577 62.300 -0.046 0.000 0.945 299 V CB 2.261 34.044 31.823 -0.067 0.000 1.017 299 V HN 0.758 nan 8.190 nan 0.000 0.428 300 I N 1.667 122.217 120.570 -0.033 0.000 2.498 300 I HA 0.486 4.652 4.170 -0.006 0.000 0.290 300 I C -0.064 176.038 176.117 -0.025 0.000 1.032 300 I CA -0.492 60.794 61.300 -0.025 0.000 1.073 300 I CB 1.780 39.769 38.000 -0.018 0.000 1.251 300 I HN 0.616 nan 8.210 nan 0.000 0.426 301 D N 4.608 124.995 120.400 -0.021 0.000 2.751 301 D HA -0.184 4.453 4.640 -0.006 0.000 0.233 301 D C 1.426 177.711 176.300 -0.024 0.000 1.149 301 D CA 1.601 55.589 54.000 -0.019 0.000 0.682 301 D CB -0.649 40.143 40.800 -0.014 0.000 1.068 301 D HN 1.152 nan 8.370 nan 0.000 0.429 302 G N -0.376 108.404 108.800 -0.034 0.000 2.249 302 G HA2 -0.424 3.532 3.960 -0.006 0.000 0.273 302 G HA3 -0.424 3.532 3.960 -0.006 0.000 0.273 302 G C 1.334 176.200 174.900 -0.056 0.000 0.995 302 G CA 1.427 46.499 45.100 -0.047 0.000 0.671 302 G HN 0.504 nan 8.290 nan 0.000 0.539 303 K N -1.414 118.960 120.400 -0.044 0.000 2.462 303 K HA 0.283 4.600 4.320 -0.006 0.000 0.201 303 K C 1.199 177.777 176.600 -0.037 0.000 1.268 303 K CA 0.051 56.315 56.287 -0.040 0.000 0.933 303 K CB 0.309 32.798 32.500 -0.018 0.000 1.162 303 K HN 0.499 nan 8.250 nan 0.000 0.527 304 M N 2.574 122.155 119.600 -0.031 0.000 2.120 304 M HA 0.175 4.651 4.480 -0.006 0.000 0.354 304 M C -0.845 175.435 176.300 -0.034 0.000 1.287 304 M CA -0.189 55.098 55.300 -0.022 0.000 1.103 304 M CB 1.019 33.611 32.600 -0.014 0.000 1.623 304 M HN -0.172 nan 8.290 nan 0.000 0.471 305 V N 5.778 125.676 119.914 -0.027 0.000 2.769 305 V HA 0.609 4.725 4.120 -0.006 0.000 0.312 305 V C -1.352 174.738 176.094 -0.006 0.000 1.061 305 V CA -0.716 61.565 62.300 -0.032 0.000 0.931 305 V CB 2.220 34.012 31.823 -0.052 0.000 1.010 305 V HN 0.932 nan 8.190 nan 0.000 0.433 306 K N 4.419 124.812 120.400 -0.012 0.000 2.358 306 K HA 0.751 5.067 4.320 -0.006 0.000 0.260 306 K C -2.043 174.545 176.600 -0.020 0.000 0.956 306 K CA -0.521 55.761 56.287 -0.008 0.000 0.834 306 K CB 1.905 34.393 32.500 -0.021 0.000 1.102 306 K HN 0.576 nan 8.250 nan 0.000 0.431 307 V N 4.478 124.388 119.914 -0.007 0.000 2.569 307 V HA 0.349 4.465 4.120 -0.006 0.000 0.301 307 V C -0.823 175.196 176.094 -0.126 0.000 1.044 307 V CA -0.929 61.325 62.300 -0.077 0.000 0.874 307 V CB 1.925 33.727 31.823 -0.034 0.000 1.002 307 V HN 0.512 nan 8.190 nan 0.000 0.424 308 V N 3.479 123.246 119.914 -0.245 0.000 2.495 308 V HA 0.736 4.852 4.120 -0.006 0.000 0.298 308 V C -0.044 175.774 176.094 -0.459 0.000 1.031 308 V CA -0.177 61.939 62.300 -0.307 0.000 0.871 308 V CB 1.936 33.576 31.823 -0.306 0.000 0.988 308 V HN 0.857 nan 8.190 nan 0.000 0.432 309 S N 3.410 118.833 115.700 -0.461 0.000 2.540 309 S HA 0.695 5.161 4.470 -0.006 0.000 0.275 309 S C -1.688 172.733 174.600 -0.298 0.000 1.123 309 S CA -0.569 57.384 58.200 -0.412 0.000 0.907 309 S CB 1.036 64.011 63.200 -0.376 0.000 1.081 309 S HN 0.556 nan 8.310 nan 0.000 0.476 310 W N 3.707 124.892 121.300 -0.193 0.000 2.449 310 W HA 0.634 5.290 4.660 -0.008 0.000 0.331 310 W C -0.564 175.958 176.519 0.006 0.000 1.119 310 W CA -0.599 56.613 57.345 -0.221 0.000 1.240 310 W CB 0.837 29.803 29.460 -0.823 0.000 1.251 310 W HN 0.668 nan 8.180 nan 0.000 0.576 311 Y N -0.078 120.292 120.300 0.117 0.000 2.433 311 Y HA 0.329 4.876 4.550 -0.006 0.000 0.337 311 Y C -0.761 175.197 175.900 0.096 0.000 1.026 311 Y CA -1.676 56.480 58.100 0.092 0.000 1.037 311 Y CB 1.191 39.702 38.460 0.084 0.000 1.245 311 Y HN 0.285 nan 8.280 nan 0.000 0.443 312 D N 3.926 124.429 120.400 0.171 0.000 2.352 312 D HA 0.005 4.641 4.640 -0.006 0.000 0.245 312 D C 0.630 177.001 176.300 0.118 0.000 1.224 312 D CA -0.101 53.952 54.000 0.088 0.000 0.879 312 D CB 0.573 41.457 40.800 0.140 0.000 1.057 312 D HN 0.811 nan 8.370 nan 0.000 0.491 313 N N 3.331 122.012 118.700 -0.032 0.000 2.443 313 N HA -0.161 4.575 4.740 -0.006 0.000 0.184 313 N C 0.811 176.420 175.510 0.164 0.000 1.037 313 N CA 0.784 53.891 53.050 0.095 0.000 0.896 313 N CB 0.200 38.619 38.487 -0.114 0.000 0.959 313 N HN 0.575 nan 8.380 nan 0.000 0.442 314 E N 0.329 120.625 120.200 0.160 0.000 2.110 314 E HA 0.022 4.369 4.350 -0.006 0.000 0.193 314 E C 1.601 178.319 176.600 0.196 0.000 0.950 314 E CA 0.984 57.510 56.400 0.209 0.000 0.840 314 E CB 0.112 29.981 29.700 0.281 0.000 0.809 314 E HN 0.319 nan 8.360 nan 0.000 0.465 315 T N 0.537 115.209 114.554 0.196 0.000 2.701 315 T HA -0.109 4.238 4.350 -0.006 0.000 0.263 315 T C 1.941 176.823 174.700 0.303 0.000 1.040 315 T CA 1.150 63.364 62.100 0.189 0.000 1.147 315 T CB -0.799 68.187 68.868 0.196 0.000 0.865 315 T HN 0.300 nan 8.240 nan 0.000 0.426 316 G N 0.492 109.456 108.800 0.273 0.000 2.586 316 G HA2 -0.322 3.634 3.960 -0.006 0.000 0.218 316 G HA3 -0.322 3.634 3.960 -0.006 0.000 0.218 316 G C 1.379 176.437 174.900 0.264 0.000 1.216 316 G CA 1.239 46.492 45.100 0.255 0.000 0.786 316 G HN 0.507 nan 8.290 nan 0.000 0.583 317 Y N 1.777 122.165 120.300 0.146 0.000 2.097 317 Y HA -0.176 4.372 4.550 -0.005 0.000 0.282 317 Y C 3.266 179.205 175.900 0.065 0.000 1.152 317 Y CA 2.028 60.189 58.100 0.102 0.000 1.136 317 Y CB -0.445 38.082 38.460 0.111 0.000 0.975 317 Y HN 0.233 nan 8.280 nan 0.000 0.498 318 S N -0.835 114.937 115.700 0.121 0.000 2.387 318 S HA -0.270 4.196 4.470 -0.006 0.000 0.230 318 S C 1.568 176.065 174.600 -0.172 0.000 1.035 318 S CA 1.760 59.923 58.200 -0.062 0.000 1.014 318 S CB -0.547 62.605 63.200 -0.080 0.000 0.836 318 S HN 0.639 nan 8.310 nan 0.000 0.466 319 H N 0.477 119.517 119.070 -0.050 0.000 2.428 319 H HA 0.153 4.705 4.556 -0.006 0.000 0.296 319 H C 2.346 177.619 175.328 -0.091 0.000 1.062 319 H CA 0.867 56.881 56.048 -0.058 0.000 1.350 319 H CB 0.142 29.889 29.762 -0.026 0.000 1.403 319 H HN 0.012 nan 8.280 nan 0.000 0.533 320 R N 0.258 120.743 120.500 -0.026 0.000 2.073 320 R HA -0.088 4.248 4.340 -0.006 0.000 0.234 320 R C 2.306 178.481 176.300 -0.208 0.000 1.134 320 R CA 0.788 56.812 56.100 -0.128 0.000 0.952 320 R CB -0.919 29.279 30.300 -0.170 0.000 0.850 320 R HN 0.239 nan 8.270 nan 0.000 0.433 321 V N 0.474 120.209 119.914 -0.298 0.000 2.261 321 V HA -0.206 3.910 4.120 -0.006 0.000 0.246 321 V C 2.537 178.537 176.094 -0.156 0.000 1.047 321 V CA 1.738 63.885 62.300 -0.256 0.000 1.015 321 V CB -0.602 31.061 31.823 -0.267 0.000 0.642 321 V HN 0.025 nan 8.190 nan 0.000 0.446 322 V N 0.339 120.170 119.914 -0.138 0.000 2.490 322 V HA -0.253 3.863 4.120 -0.006 0.000 0.250 322 V C 2.209 178.264 176.094 -0.064 0.000 1.061 322 V CA 2.134 64.373 62.300 -0.102 0.000 1.064 322 V CB -0.743 31.007 31.823 -0.121 0.000 0.670 322 V HN 0.567 nan 8.190 nan 0.000 0.461 323 D N -0.346 120.023 120.400 -0.052 0.000 2.149 323 D HA -0.092 4.545 4.640 -0.006 0.000 0.201 323 D C 1.907 178.198 176.300 -0.015 0.000 0.972 323 D CA 0.779 54.766 54.000 -0.022 0.000 0.835 323 D CB -0.187 40.597 40.800 -0.026 0.000 0.966 323 D HN 0.350 nan 8.370 nan 0.000 0.476 324 L N 1.086 122.270 121.223 -0.064 0.000 2.027 324 L HA -0.010 4.326 4.340 -0.006 0.000 0.206 324 L C 2.100 178.945 176.870 -0.040 0.000 1.074 324 L CA 1.600 56.403 54.840 -0.062 0.000 0.745 324 L CB -0.983 41.001 42.059 -0.125 0.000 0.898 324 L HN -0.032 nan 8.230 nan 0.000 0.433 325 A N -0.140 122.638 122.820 -0.070 0.000 1.859 325 A HA -0.239 4.077 4.320 -0.006 0.000 0.217 325 A C 2.478 180.034 177.584 -0.047 0.000 1.198 325 A CA 2.583 54.576 52.037 -0.075 0.000 0.629 325 A CB -1.434 17.516 19.000 -0.083 0.000 0.830 325 A HN 0.602 nan 8.150 nan 0.000 0.446 326 A N -1.868 120.939 122.820 -0.022 0.000 1.902 326 A HA -0.115 4.201 4.320 -0.006 0.000 0.217 326 A C 2.174 179.773 177.584 0.025 0.000 1.181 326 A CA 1.830 53.866 52.037 -0.002 0.000 0.623 326 A CB -0.845 18.163 19.000 0.012 0.000 0.818 326 A HN 0.795 nan 8.150 nan 0.000 0.443 327 Y N 0.382 120.634 120.300 -0.080 0.000 2.114 327 Y HA -0.200 4.346 4.550 -0.006 0.000 0.284 327 Y C 2.052 177.909 175.900 -0.073 0.000 1.143 327 Y CA 1.697 59.755 58.100 -0.071 0.000 1.135 327 Y CB -0.381 38.024 38.460 -0.092 0.000 0.980 327 Y HN 0.260 nan 8.280 nan 0.000 0.499 328 I N 0.227 120.686 120.570 -0.185 0.000 2.113 328 I HA -0.443 3.724 4.170 -0.006 0.000 0.242 328 I C 2.634 178.687 176.117 -0.105 0.000 1.064 328 I CA 1.645 62.787 61.300 -0.263 0.000 1.320 328 I CB -0.794 37.057 38.000 -0.248 0.000 1.028 328 I HN 0.402 nan 8.210 nan 0.000 0.406 329 A N 0.371 123.140 122.820 -0.085 0.000 1.972 329 A HA -0.231 4.086 4.320 -0.006 0.000 0.219 329 A C 2.415 179.960 177.584 -0.064 0.000 1.169 329 A CA 2.133 54.139 52.037 -0.051 0.000 0.635 329 A CB -0.771 18.203 19.000 -0.043 0.000 0.810 329 A HN 0.581 nan 8.150 nan 0.000 0.446 330 S N -0.880 114.752 115.700 -0.114 0.000 2.453 330 S HA -0.039 4.427 4.470 -0.006 0.000 0.231 330 S C 1.481 176.009 174.600 -0.120 0.000 1.005 330 S CA 1.028 59.160 58.200 -0.114 0.000 0.949 330 S CB -0.104 63.020 63.200 -0.127 0.000 0.774 330 S HN 0.382 nan 8.310 nan 0.000 0.510 331 K N 1.730 122.047 120.400 -0.139 0.000 2.487 331 K HA 0.303 4.619 4.320 -0.006 0.000 0.192 331 K C 1.006 177.590 176.600 -0.028 0.000 1.027 331 K CA 0.596 56.834 56.287 -0.080 0.000 1.054 331 K CB -0.472 32.022 32.500 -0.011 0.000 0.824 331 K HN 0.626 nan 8.250 nan 0.000 0.510 332 G N 1.217 110.007 108.800 -0.017 0.000 2.907 332 G HA2 -0.139 3.817 3.960 -0.006 0.000 0.686 332 G HA3 -0.139 3.817 3.960 -0.006 0.000 0.686 332 G C -1.260 173.653 174.900 0.022 0.000 1.115 332 G CA -0.860 44.237 45.100 -0.004 0.000 0.760 332 G HN 0.046 nan 8.290 nan 0.000 0.620 333 L N 0.000 121.236 121.223 0.021 0.000 2.949 333 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 333 L CA 0.000 54.864 54.840 0.040 0.000 0.813 333 L CB 0.000 42.075 42.059 0.027 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502