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 1gd1_1_P 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 0.000 177.573 177.584 -0.018 0.000 1.274 0 A CA 0.000 52.026 52.037 -0.017 0.000 0.836 0 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 1 V N 3.160 123.059 119.914 -0.024 0.000 2.617 1 V HA 0.239 4.390 4.120 0.052 0.000 0.304 1 V C -0.129 175.948 176.094 -0.030 0.000 1.040 1 V CA 0.534 62.818 62.300 -0.027 0.000 1.149 1 V CB 0.325 32.128 31.823 -0.033 0.000 0.914 1 V HN 0.414 nan 8.190 nan 0.000 0.487 2 K N 5.665 126.051 120.400 -0.024 0.000 2.276 2 K HA 0.549 4.900 4.320 0.052 0.000 0.285 2 K C -0.815 175.756 176.600 -0.049 0.000 1.062 2 K CA -0.427 55.847 56.287 -0.020 0.000 0.918 2 K CB 1.623 34.125 32.500 0.003 0.000 1.055 2 K HN 0.566 nan 8.250 nan 0.000 0.477 3 V N 1.675 121.557 119.914 -0.053 0.000 2.667 3 V HA 0.625 4.777 4.120 0.052 0.000 0.308 3 V C 0.348 176.384 176.094 -0.097 0.000 1.048 3 V CA -0.854 61.387 62.300 -0.099 0.000 0.928 3 V CB 1.991 33.765 31.823 -0.082 0.000 1.004 3 V HN 0.930 nan 8.190 nan 0.000 0.444 4 G N 2.855 111.505 108.800 -0.251 0.000 2.542 4 G HA2 0.770 4.762 3.960 0.052 0.000 0.311 4 G HA3 0.770 4.762 3.960 0.052 0.000 0.311 4 G C -1.353 173.386 174.900 -0.269 0.000 1.298 4 G CA -0.577 44.366 45.100 -0.263 0.000 0.973 4 G HN 0.576 nan 8.290 nan 0.000 0.487 5 I N 1.386 121.958 120.570 0.003 0.000 2.378 5 I HA 0.242 4.444 4.170 0.052 0.000 0.291 5 I C -0.617 175.630 176.117 0.218 0.000 0.992 5 I CA -0.867 60.488 61.300 0.090 0.000 1.154 5 I CB 2.194 40.336 38.000 0.237 0.000 1.315 5 I HN 0.321 nan 8.210 nan 0.000 0.448 6 N N 4.710 123.531 118.700 0.201 0.000 2.469 6 N HA 0.585 5.356 4.740 0.052 0.000 0.253 6 N C -0.287 175.387 175.510 0.274 0.000 0.970 6 N CA 0.110 53.360 53.050 0.333 0.000 0.940 6 N CB 1.212 39.959 38.487 0.434 0.000 1.128 6 N HN 0.836 nan 8.380 nan 0.000 0.503 7 G N 3.024 111.987 108.800 0.272 0.000 2.860 7 G HA2 -0.196 3.796 3.960 0.052 0.000 0.547 7 G HA3 -0.196 3.796 3.960 0.052 0.000 0.547 7 G C -0.812 174.257 174.900 0.282 0.000 1.103 7 G CA -0.789 44.446 45.100 0.224 0.000 1.126 7 G HN 0.479 nan 8.290 nan 0.000 0.490 8 F N 3.552 123.550 119.950 0.080 0.000 2.660 8 F HA 0.544 5.105 4.527 0.056 0.000 0.342 8 F C 1.113 176.945 175.800 0.053 0.000 1.195 8 F CA -0.196 57.839 58.000 0.059 0.000 1.300 8 F CB -0.011 39.008 39.000 0.032 0.000 1.616 8 F HN 0.577 nan 8.300 nan 0.000 0.592 9 G N 1.668 110.489 108.800 0.035 0.000 2.945 9 G HA2 0.173 4.164 3.960 0.052 0.000 0.156 9 G HA3 0.173 4.164 3.960 0.052 0.000 0.156 9 G C 1.067 175.940 174.900 -0.046 0.000 1.375 9 G CA -0.379 44.721 45.100 -0.000 0.000 1.039 9 G HN 0.134 nan 8.290 nan 0.000 0.586 10 R N -0.561 119.944 120.500 0.007 0.000 2.080 10 R HA -0.044 4.327 4.340 0.052 0.000 0.236 10 R C 2.398 178.713 176.300 0.025 0.000 1.137 10 R CA 0.912 57.027 56.100 0.025 0.000 0.943 10 R CB -1.057 29.282 30.300 0.066 0.000 0.846 10 R HN 0.375 nan 8.270 nan 0.000 0.431 11 I N 0.242 120.845 120.570 0.055 0.000 2.252 11 I HA -0.087 4.114 4.170 0.052 0.000 0.245 11 I C 2.447 178.607 176.117 0.072 0.000 1.102 11 I CA 1.410 62.766 61.300 0.094 0.000 1.385 11 I CB -1.844 36.240 38.000 0.140 0.000 1.064 11 I HN 0.223 nan 8.210 nan 0.000 0.414 12 G N 1.143 109.980 108.800 0.061 0.000 2.459 12 G HA2 -0.255 3.736 3.960 0.052 0.000 0.217 12 G HA3 -0.255 3.736 3.960 0.052 0.000 0.217 12 G C 1.876 176.754 174.900 -0.036 0.000 1.183 12 G CA 0.480 45.645 45.100 0.108 0.000 0.776 12 G HN 0.327 nan 8.290 nan 0.000 0.552 13 R N 0.129 120.404 120.500 -0.375 0.000 2.115 13 R HA 0.024 4.396 4.340 0.052 0.000 0.226 13 R C 2.306 178.530 176.300 -0.127 0.000 1.100 13 R CA 0.901 56.673 56.100 -0.547 0.000 0.980 13 R CB -0.288 29.614 30.300 -0.664 0.000 0.875 13 R HN 0.304 nan 8.270 nan 0.000 0.445 14 N N 0.498 119.155 118.700 -0.072 0.000 2.244 14 N HA -0.097 4.674 4.740 0.052 0.000 0.183 14 N C 1.855 177.353 175.510 -0.019 0.000 1.016 14 N CA 0.920 53.943 53.050 -0.046 0.000 0.866 14 N CB 0.052 38.508 38.487 -0.052 0.000 0.980 14 N HN 0.018 nan 8.380 nan 0.000 0.430 15 V N 1.209 121.137 119.914 0.024 0.000 2.358 15 V HA -0.204 3.947 4.120 0.052 0.000 0.246 15 V C 2.008 178.110 176.094 0.013 0.000 1.047 15 V CA 1.225 63.524 62.300 -0.001 0.000 1.035 15 V CB -0.646 31.208 31.823 0.051 0.000 0.658 15 V HN 0.149 nan 8.190 nan 0.000 0.452 16 F N 1.095 121.052 119.950 0.013 0.000 2.065 16 F HA -0.262 4.296 4.527 0.051 0.000 0.298 16 F C 2.666 178.463 175.800 -0.006 0.000 1.112 16 F CA 2.097 60.139 58.000 0.071 0.000 1.212 16 F CB -0.264 38.873 39.000 0.228 0.000 0.975 16 F HN -0.050 nan 8.300 nan 0.000 0.476 17 R N 0.026 120.594 120.500 0.113 0.000 2.094 17 R HA -0.220 4.151 4.340 0.052 0.000 0.239 17 R C 2.418 178.639 176.300 -0.132 0.000 1.137 17 R CA 1.507 57.609 56.100 0.003 0.000 0.943 17 R CB -1.028 29.282 30.300 0.017 0.000 0.850 17 R HN 0.443 nan 8.270 nan 0.000 0.433 18 A N 0.896 123.579 122.820 -0.227 0.000 1.933 18 A HA -0.115 4.237 4.320 0.052 0.000 0.218 18 A C 2.314 179.691 177.584 -0.345 0.000 1.175 18 A CA 1.708 53.456 52.037 -0.483 0.000 0.628 18 A CB -0.540 17.937 19.000 -0.872 0.000 0.814 18 A HN 0.443 nan 8.150 nan 0.000 0.444 19 A N -0.366 122.274 122.820 -0.300 0.000 1.969 19 A HA 0.037 4.389 4.320 0.052 0.000 0.218 19 A C 2.037 179.448 177.584 -0.288 0.000 1.169 19 A CA 1.231 53.100 52.037 -0.279 0.000 0.635 19 A CB -0.549 18.276 19.000 -0.291 0.000 0.810 19 A HN 0.473 nan 8.150 nan 0.000 0.445 20 L N -0.491 120.527 121.223 -0.341 0.000 2.261 20 L HA -0.194 4.177 4.340 0.052 0.000 0.216 20 L C 2.227 179.012 176.870 -0.140 0.000 1.114 20 L CA 1.301 55.984 54.840 -0.261 0.000 0.777 20 L CB -0.286 41.633 42.059 -0.233 0.000 0.910 20 L HN 0.409 nan 8.230 nan 0.000 0.440 21 K N -0.972 119.359 120.400 -0.115 0.000 2.262 21 K HA 0.014 4.365 4.320 0.052 0.000 0.200 21 K C 0.717 177.283 176.600 -0.057 0.000 1.049 21 K CA 0.095 56.346 56.287 -0.059 0.000 0.979 21 K CB -0.121 32.368 32.500 -0.018 0.000 0.773 21 K HN 0.138 nan 8.250 nan 0.000 0.474 22 N N 2.413 121.061 118.700 -0.086 0.000 2.419 22 N HA 0.072 4.843 4.740 0.052 0.000 0.264 22 N C -1.928 173.542 175.510 -0.067 0.000 1.031 22 N CA -1.677 51.332 53.050 -0.069 0.000 0.951 22 N CB 1.554 39.992 38.487 -0.081 0.000 1.101 22 N HN -0.081 nan 8.380 nan 0.000 0.488 23 P HA 0.154 nan 4.420 nan 0.000 0.251 23 P C -0.172 177.107 177.300 -0.035 0.000 1.223 23 P CA 0.332 63.408 63.100 -0.039 0.000 0.796 23 P CB 0.791 32.475 31.700 -0.027 0.000 1.068 24 D N 0.481 120.860 120.400 -0.036 0.000 2.289 24 D HA 0.088 4.759 4.640 0.052 0.000 0.207 24 D C 1.135 177.411 176.300 -0.040 0.000 0.966 24 D CA 0.534 54.515 54.000 -0.032 0.000 0.868 24 D CB 0.185 40.969 40.800 -0.026 0.000 0.943 24 D HN 0.359 nan 8.370 nan 0.000 0.514 25 I N -1.705 118.832 120.570 -0.054 0.000 2.740 25 I HA 0.506 4.707 4.170 0.052 0.000 0.303 25 I C -1.180 174.895 176.117 -0.070 0.000 1.044 25 I CA -0.802 60.460 61.300 -0.063 0.000 1.064 25 I CB 2.793 40.748 38.000 -0.076 0.000 1.249 25 I HN -0.357 nan 8.210 nan 0.000 0.433 26 E N 4.537 124.703 120.200 -0.058 0.000 2.281 26 E HA 0.401 4.782 4.350 0.052 0.000 0.266 26 E C -1.710 174.874 176.600 -0.026 0.000 0.893 26 E CA -0.741 55.631 56.400 -0.047 0.000 0.798 26 E CB 2.398 32.085 29.700 -0.022 0.000 1.245 26 E HN 0.595 nan 8.360 nan 0.000 0.410 27 V N 5.144 125.046 119.914 -0.021 0.000 2.455 27 V HA 0.051 4.202 4.120 0.052 0.000 0.273 27 V C 1.136 177.291 176.094 0.103 0.000 1.045 27 V CA 0.071 62.407 62.300 0.060 0.000 0.976 27 V CB 1.018 32.932 31.823 0.152 0.000 0.993 27 V HN 0.683 nan 8.190 nan 0.000 0.475 28 V N 2.228 122.193 119.914 0.084 0.000 3.523 28 V HA 0.745 4.896 4.120 0.052 0.000 0.255 28 V C 0.593 176.746 176.094 0.097 0.000 1.226 28 V CA 0.718 63.069 62.300 0.086 0.000 1.092 28 V CB 0.233 32.098 31.823 0.069 0.000 0.817 28 V HN 0.852 nan 8.190 nan 0.000 0.458 29 A N 0.409 123.301 122.820 0.120 0.000 2.594 29 A HA 0.859 5.210 4.320 0.052 0.000 0.295 29 A C -0.911 176.731 177.584 0.096 0.000 1.071 29 A CA 0.034 52.146 52.037 0.126 0.000 0.685 29 A CB 2.111 21.280 19.000 0.282 0.000 1.285 29 A HN 1.448 nan 8.150 nan 0.000 0.405 30 V N -0.582 119.314 119.914 -0.030 0.000 2.962 30 V HA 0.911 5.063 4.120 0.052 0.000 0.313 30 V C -0.911 175.176 176.094 -0.011 0.000 1.099 30 V CA -0.872 61.363 62.300 -0.108 0.000 0.971 30 V CB 1.922 33.319 31.823 -0.711 0.000 1.028 30 V HN 1.058 nan 8.190 nan 0.000 0.430 31 N N 1.875 120.639 118.700 0.106 0.000 2.258 31 N HA 0.654 5.425 4.740 0.052 0.000 0.299 31 N C -1.165 174.424 175.510 0.132 0.000 1.047 31 N CA -0.330 52.779 53.050 0.099 0.000 0.814 31 N CB 2.345 40.926 38.487 0.156 0.000 1.413 31 N HN 1.086 nan 8.380 nan 0.000 0.478 32 D N 1.633 122.093 120.400 0.100 0.000 3.057 32 D HA 0.309 4.980 4.640 0.052 0.000 0.328 32 D C -0.544 175.811 176.300 0.092 0.000 1.317 32 D CA -0.291 53.785 54.000 0.127 0.000 0.973 32 D CB 0.895 41.790 40.800 0.159 0.000 1.424 32 D HN 0.436 nan 8.370 nan 0.000 0.569 33 L N 0.954 122.227 121.223 0.084 0.000 2.928 33 L HA 0.263 4.634 4.340 0.052 0.000 0.246 33 L C 0.662 177.562 176.870 0.051 0.000 1.239 33 L CA 0.138 55.015 54.840 0.062 0.000 1.035 33 L CB 0.829 42.923 42.059 0.059 0.000 1.360 33 L HN 0.188 nan 8.230 nan 0.000 0.529 37 A N 0.593 123.423 122.820 0.017 0.000 1.902 37 A HA -0.178 4.174 4.320 0.052 0.000 0.217 37 A C 1.707 179.313 177.584 0.037 0.000 1.181 37 A CA 2.220 54.264 52.037 0.012 0.000 0.623 37 A CB -1.213 17.785 19.000 -0.004 0.000 0.818 37 A HN 0.626 nan 8.150 nan 0.000 0.443 38 N N -0.422 118.301 118.700 0.039 0.000 2.069 38 N HA -0.115 4.657 4.740 0.052 0.000 0.191 38 N C 1.671 177.234 175.510 0.088 0.000 1.031 38 N CA 2.090 55.173 53.050 0.055 0.000 0.852 38 N CB -0.468 38.040 38.487 0.035 0.000 1.018 38 N HN 0.462 nan 8.380 nan 0.000 0.423 39 T N 0.977 115.579 114.554 0.080 0.000 2.746 39 T HA -0.029 4.352 4.350 0.052 0.000 0.267 39 T C 1.895 176.687 174.700 0.153 0.000 1.039 39 T CA 0.773 62.940 62.100 0.111 0.000 1.142 39 T CB -0.307 68.609 68.868 0.081 0.000 0.866 39 T HN 0.134 nan 8.240 nan 0.000 0.444 40 L N 0.739 122.042 121.223 0.134 0.000 2.056 40 L HA -0.064 4.307 4.340 0.052 0.000 0.207 40 L C 3.115 180.079 176.870 0.156 0.000 1.078 40 L CA 1.197 56.145 54.840 0.179 0.000 0.749 40 L CB -0.787 41.382 42.059 0.184 0.000 0.901 40 L HN 0.247 nan 8.230 nan 0.000 0.433 41 A N -0.377 122.511 122.820 0.113 0.000 1.883 41 A HA -0.313 4.038 4.320 0.052 0.000 0.217 41 A C 2.116 179.759 177.584 0.097 0.000 1.186 41 A CA 2.096 54.181 52.037 0.080 0.000 0.624 41 A CB -0.904 18.136 19.000 0.066 0.000 0.822 41 A HN 0.494 nan 8.150 nan 0.000 0.444 42 H N -0.046 119.069 119.070 0.075 0.000 2.290 42 H HA -0.051 4.536 4.556 0.051 0.000 0.298 42 H C 1.774 177.181 175.328 0.132 0.000 1.087 42 H CA 2.135 58.265 56.048 0.137 0.000 1.291 42 H CB -0.271 29.577 29.762 0.144 0.000 1.369 42 H HN 0.364 nan 8.280 nan 0.000 0.492 43 L N -0.611 120.685 121.223 0.121 0.000 2.141 43 L HA -0.130 4.241 4.340 0.052 0.000 0.209 43 L C 2.383 179.221 176.870 -0.054 0.000 1.094 43 L CA 0.716 55.575 54.840 0.033 0.000 0.763 43 L CB -0.348 41.752 42.059 0.069 0.000 0.908 43 L HN 0.292 nan 8.230 nan 0.000 0.437 44 L N 0.105 121.298 121.223 -0.050 0.000 2.072 44 L HA -0.177 4.194 4.340 0.052 0.000 0.205 44 L C 2.538 179.327 176.870 -0.135 0.000 1.079 44 L CA 1.735 56.514 54.840 -0.101 0.000 0.752 44 L CB -0.470 41.561 42.059 -0.047 0.000 0.906 44 L HN 0.096 nan 8.230 nan 0.000 0.436 45 K N -1.370 118.899 120.400 -0.219 0.000 2.001 45 K HA -0.149 4.202 4.320 0.052 0.000 0.208 45 K C -0.337 175.885 176.600 -0.631 0.000 1.048 45 K CA 1.163 57.170 56.287 -0.467 0.000 0.932 45 K CB -0.077 31.997 32.500 -0.709 0.000 0.715 45 K HN 0.225 nan 8.250 nan 0.000 0.437 46 Y N 1.006 121.201 120.300 -0.175 0.000 2.356 46 Y HA 0.250 4.831 4.550 0.051 0.000 0.334 46 Y C -0.661 175.173 175.900 -0.108 0.000 0.958 46 Y CA -1.374 56.630 58.100 -0.161 0.000 1.196 46 Y CB 1.179 39.470 38.460 -0.282 0.000 1.137 46 Y HN -0.025 nan 8.280 nan 0.000 0.485 47 D N 1.517 121.962 120.400 0.076 0.000 2.344 47 D HA 0.183 4.854 4.640 0.052 0.000 0.239 47 D C 0.333 176.663 176.300 0.050 0.000 1.064 47 D CA -0.053 53.985 54.000 0.063 0.000 0.829 47 D CB 1.799 42.653 40.800 0.089 0.000 1.129 47 D HN 0.525 nan 8.370 nan 0.000 0.506 48 S N 1.871 117.591 115.700 0.033 0.000 2.419 48 S HA -0.097 4.404 4.470 0.052 0.000 0.235 48 S C 1.802 176.372 174.600 -0.050 0.000 1.019 48 S CA 0.613 58.818 58.200 0.008 0.000 0.982 48 S CB 0.355 63.568 63.200 0.021 0.000 0.789 48 S HN 0.467 nan 8.310 nan 0.000 0.490 49 V N 0.095 119.940 119.914 -0.116 0.000 2.788 49 V HA 0.074 4.226 4.120 0.052 0.000 0.241 49 V C 1.385 177.202 176.094 -0.462 0.000 1.083 49 V CA 0.763 62.868 62.300 -0.325 0.000 1.103 49 V CB -0.306 31.236 31.823 -0.468 0.000 0.800 49 V HN 0.505 nan 8.190 nan 0.000 0.476 50 H N 0.129 119.202 119.070 0.004 0.000 2.586 50 H HA 0.444 5.036 4.556 0.059 0.000 0.273 50 H C 1.290 176.622 175.328 0.006 0.000 0.997 50 H CA 0.830 56.880 56.048 0.004 0.000 1.177 50 H CB 0.535 30.304 29.762 0.010 0.000 1.471 50 H HN 0.466 nan 8.280 nan 0.000 0.538 51 G N 1.882 110.722 108.800 0.066 0.000 2.750 51 G HA2 -0.281 3.710 3.960 0.052 0.000 0.228 51 G HA3 -0.281 3.710 3.960 0.052 0.000 0.228 51 G C -0.342 174.595 174.900 0.061 0.000 1.367 51 G CA -0.740 44.397 45.100 0.062 0.000 0.871 51 G HN 0.353 nan 8.290 nan 0.000 0.560 52 R N -0.673 119.855 120.500 0.048 0.000 2.491 52 R HA 0.355 4.726 4.340 0.052 0.000 0.283 52 R C 0.680 176.957 176.300 -0.039 0.000 1.072 52 R CA -0.545 55.542 56.100 -0.022 0.000 1.048 52 R CB 0.713 31.014 30.300 0.001 0.000 0.983 52 R HN 0.614 nan 8.270 nan 0.000 0.450 53 L N 3.561 124.731 121.223 -0.088 0.000 2.453 53 L HA -0.001 4.371 4.340 0.052 0.000 0.272 53 L C -0.022 176.832 176.870 -0.026 0.000 1.182 53 L CA 0.228 55.049 54.840 -0.031 0.000 0.858 53 L CB 0.510 42.552 42.059 -0.028 0.000 1.120 53 L HN 0.601 nan 8.230 nan 0.000 0.474 54 D N 5.389 125.791 120.400 0.003 0.000 2.500 54 D HA 0.540 5.211 4.640 0.052 0.000 0.219 54 D C -0.746 175.563 176.300 0.015 0.000 1.137 54 D CA -0.074 53.928 54.000 0.004 0.000 0.946 54 D CB 0.787 41.591 40.800 0.008 0.000 1.022 54 D HN 0.757 nan 8.370 nan 0.000 0.518 55 A N 2.331 125.158 122.820 0.012 0.000 2.586 55 A HA 0.307 4.659 4.320 0.052 0.000 0.296 55 A C -0.881 176.713 177.584 0.016 0.000 1.040 55 A CA -0.904 51.151 52.037 0.030 0.000 0.701 55 A CB 1.041 20.081 19.000 0.067 0.000 1.277 55 A HN 0.294 nan 8.150 nan 0.000 0.413 56 E N 0.855 121.070 120.200 0.024 0.000 2.257 56 E HA 0.417 4.798 4.350 0.052 0.000 0.278 56 E C -0.841 175.774 176.600 0.026 0.000 1.049 56 E CA -0.001 56.409 56.400 0.017 0.000 0.876 56 E CB 1.335 31.049 29.700 0.023 0.000 1.035 56 E HN 0.392 nan 8.360 nan 0.000 0.419 57 V N 3.091 123.009 119.914 0.007 0.000 2.540 57 V HA 0.350 4.502 4.120 0.052 0.000 0.302 57 V C 0.014 176.117 176.094 0.015 0.000 1.035 57 V CA -0.506 61.801 62.300 0.011 0.000 0.873 57 V CB 1.682 33.495 31.823 -0.017 0.000 0.992 57 V HN 0.757 nan 8.190 nan 0.000 0.428 58 S N 3.205 118.918 115.700 0.022 0.000 2.720 58 S HA 0.841 5.342 4.470 0.052 0.000 0.287 58 S C -1.056 173.558 174.600 0.023 0.000 1.168 58 S CA -0.913 57.303 58.200 0.027 0.000 0.832 58 S CB 2.087 65.304 63.200 0.028 0.000 1.166 58 S HN 0.365 nan 8.310 nan 0.000 0.493 59 V N 2.146 122.075 119.914 0.025 0.000 2.448 59 V HA 0.560 4.711 4.120 0.052 0.000 0.295 59 V C -0.722 175.381 176.094 0.015 0.000 1.025 59 V CA -0.627 61.684 62.300 0.018 0.000 0.859 59 V CB 1.463 33.300 31.823 0.023 0.000 0.988 59 V HN 0.927 nan 8.190 nan 0.000 0.431 60 N N 3.587 122.293 118.700 0.010 0.000 2.696 60 N HA 0.409 5.181 4.740 0.052 0.000 0.246 60 N C 0.701 176.214 175.510 0.005 0.000 1.057 60 N CA 0.913 53.968 53.050 0.009 0.000 0.867 60 N CB 1.617 40.111 38.487 0.011 0.000 1.141 60 N HN 0.937 nan 8.380 nan 0.000 0.517 61 G N 4.085 112.888 108.800 0.005 0.000 3.879 61 G HA2 -0.373 3.618 3.960 0.052 0.000 0.318 61 G HA3 -0.373 3.618 3.960 0.052 0.000 0.318 61 G C 0.656 175.556 174.900 0.000 0.000 1.344 61 G CA 0.521 45.623 45.100 0.003 0.000 1.024 61 G HN 0.604 nan 8.290 nan 0.000 0.681 62 N N 1.445 120.143 118.700 -0.004 0.000 2.184 62 N HA 0.174 4.945 4.740 0.052 0.000 0.206 62 N C 0.356 175.856 175.510 -0.016 0.000 1.151 62 N CA -0.023 53.021 53.050 -0.009 0.000 0.878 62 N CB 0.299 38.778 38.487 -0.012 0.000 1.014 62 N HN 0.600 nan 8.380 nan 0.000 0.512 63 N N 0.012 118.704 118.700 -0.013 0.000 2.471 63 N HA 0.400 5.171 4.740 0.052 0.000 0.288 63 N C -1.173 174.325 175.510 -0.020 0.000 1.220 63 N CA -0.625 52.412 53.050 -0.021 0.000 0.893 63 N CB 1.985 40.464 38.487 -0.012 0.000 1.256 63 N HN -0.108 nan 8.380 nan 0.000 0.534 64 L N 1.501 122.703 121.223 -0.036 0.000 2.307 64 L HA 0.488 4.860 4.340 0.052 0.000 0.282 64 L C -0.792 176.077 176.870 -0.002 0.000 1.051 64 L CA -0.843 53.977 54.840 -0.033 0.000 0.804 64 L CB 1.471 43.476 42.059 -0.090 0.000 1.197 64 L HN 0.232 nan 8.230 nan 0.000 0.431 65 V N 4.221 124.143 119.914 0.015 0.000 2.378 65 V HA 0.384 4.536 4.120 0.052 0.000 0.288 65 V C -0.183 175.943 176.094 0.052 0.000 1.016 65 V CA -0.581 61.740 62.300 0.034 0.000 0.840 65 V CB 1.969 33.809 31.823 0.028 0.000 0.994 65 V HN 0.417 nan 8.190 nan 0.000 0.431 66 V N 4.996 124.962 119.914 0.087 0.000 2.409 66 V HA 0.485 4.637 4.120 0.052 0.000 0.290 66 V C 0.185 176.339 176.094 0.100 0.000 1.017 66 V CA -0.708 61.665 62.300 0.123 0.000 0.841 66 V CB 1.377 33.352 31.823 0.253 0.000 1.003 66 V HN 0.969 nan 8.190 nan 0.000 0.426 67 N N 4.162 122.903 118.700 0.069 0.000 2.740 67 N HA -0.206 4.565 4.740 0.052 0.000 0.248 67 N C 1.232 176.767 175.510 0.040 0.000 1.062 67 N CA 1.688 54.767 53.050 0.048 0.000 0.704 67 N CB -1.144 37.368 38.487 0.042 0.000 0.968 67 N HN 1.492 nan 8.380 nan 0.000 0.547 68 G N -1.491 107.333 108.800 0.040 0.000 2.284 68 G HA2 -0.380 3.612 3.960 0.052 0.000 0.261 68 G HA3 -0.380 3.612 3.960 0.052 0.000 0.261 68 G C 0.024 174.946 174.900 0.037 0.000 0.997 68 G CA 0.968 46.088 45.100 0.033 0.000 0.621 68 G HN 0.531 nan 8.290 nan 0.000 0.534 69 K N 1.027 121.456 120.400 0.048 0.000 2.172 69 K HA 0.481 4.832 4.320 0.052 0.000 0.276 69 K C -0.061 176.572 176.600 0.056 0.000 1.013 69 K CA -0.577 55.739 56.287 0.049 0.000 0.913 69 K CB 1.963 34.496 32.500 0.055 0.000 1.055 69 K HN 0.364 nan 8.250 nan 0.000 0.461 70 E N 3.010 123.235 120.200 0.042 0.000 2.331 70 E HA 0.213 4.594 4.350 0.052 0.000 0.272 70 E C -0.831 175.794 176.600 0.042 0.000 1.036 70 E CA -0.343 56.078 56.400 0.035 0.000 0.864 70 E CB 0.680 30.394 29.700 0.023 0.000 1.035 70 E HN 0.392 nan 8.360 nan 0.000 0.408 71 I N 5.603 126.190 120.570 0.028 0.000 2.447 71 I HA 0.262 4.464 4.170 0.052 0.000 0.287 71 I C -0.264 175.841 176.117 -0.020 0.000 1.023 71 I CA -0.869 60.444 61.300 0.021 0.000 1.083 71 I CB 1.507 39.516 38.000 0.014 0.000 1.245 71 I HN 0.527 nan 8.210 nan 0.000 0.434 72 I N 6.205 126.773 120.570 -0.003 0.000 2.556 72 I HA 0.075 4.277 4.170 0.052 0.000 0.284 72 I C -0.011 176.075 176.117 -0.051 0.000 1.114 72 I CA -0.099 61.192 61.300 -0.015 0.000 1.418 72 I CB 0.886 38.892 38.000 0.010 0.000 1.394 72 I HN 0.204 nan 8.210 nan 0.000 0.552 73 V N 7.408 127.285 119.914 -0.061 0.000 2.370 73 V HA 0.332 4.484 4.120 0.052 0.000 0.283 73 V C 0.137 176.195 176.094 -0.061 0.000 1.023 73 V CA -0.664 61.587 62.300 -0.082 0.000 0.857 73 V CB 1.287 33.065 31.823 -0.077 0.000 0.985 73 V HN 0.660 nan 8.190 nan 0.000 0.443 74 K N 2.765 123.128 120.400 -0.062 0.000 2.238 74 K HA 0.868 5.219 4.320 0.052 0.000 0.239 74 K C -0.253 176.326 176.600 -0.036 0.000 0.987 74 K CA -0.647 55.599 56.287 -0.068 0.000 0.857 74 K CB 2.160 34.583 32.500 -0.127 0.000 1.154 74 K HN 0.678 nan 8.250 nan 0.000 0.439 75 A N 2.058 124.859 122.820 -0.031 0.000 3.308 75 A HA 0.202 4.553 4.320 0.052 0.000 0.275 75 A C -1.036 176.547 177.584 -0.002 0.000 0.950 75 A CA -0.477 51.559 52.037 -0.001 0.000 0.987 75 A CB 0.281 19.283 19.000 0.004 0.000 1.146 75 A HN 0.446 nan 8.150 nan 0.000 0.488 76 E N 0.507 120.702 120.200 -0.008 0.000 2.113 76 E HA 0.246 4.628 4.350 0.052 0.000 0.273 76 E C 0.819 177.447 176.600 0.047 0.000 0.924 76 E CA -0.450 55.943 56.400 -0.012 0.000 0.764 76 E CB 1.465 31.122 29.700 -0.072 0.000 1.104 76 E HN 0.579 nan 8.360 nan 0.000 0.406 77 R N 2.121 122.655 120.500 0.057 0.000 2.148 77 R HA -0.041 4.330 4.340 0.052 0.000 0.227 77 R C 0.090 176.473 176.300 0.138 0.000 1.103 77 R CA 0.853 57.021 56.100 0.113 0.000 0.983 77 R CB 0.456 30.806 30.300 0.084 0.000 0.874 77 R HN 0.342 nan 8.270 nan 0.000 0.451 78 D N -0.461 119.957 120.400 0.030 0.000 2.349 78 D HA 0.139 4.811 4.640 0.052 0.000 0.232 78 D C -1.957 174.256 176.300 -0.145 0.000 1.071 78 D CA -2.237 51.723 54.000 -0.066 0.000 0.832 78 D CB 2.038 42.801 40.800 -0.062 0.000 1.086 78 D HN -0.049 nan 8.370 nan 0.000 0.504 79 P HA -0.140 nan 4.420 nan 0.000 0.218 79 P C 1.065 178.210 177.300 -0.258 0.000 1.146 79 P CA 0.842 63.750 63.100 -0.321 0.000 0.813 79 P CB 0.465 31.728 31.700 -0.727 0.000 0.778 80 E N -0.309 119.754 120.200 -0.229 0.000 2.204 80 E HA -0.152 4.230 4.350 0.052 0.000 0.195 80 E C 0.783 177.300 176.600 -0.138 0.000 0.990 80 E CA 0.831 57.137 56.400 -0.158 0.000 0.821 80 E CB -0.445 29.179 29.700 -0.127 0.000 0.750 80 E HN 0.400 nan 8.360 nan 0.000 0.477 81 N N -0.351 118.259 118.700 -0.150 0.000 2.313 81 N HA 0.087 4.858 4.740 0.052 0.000 0.207 81 N C 1.028 176.406 175.510 -0.220 0.000 1.141 81 N CA -0.243 52.719 53.050 -0.147 0.000 0.830 81 N CB 0.412 38.834 38.487 -0.109 0.000 1.008 81 N HN 0.096 nan 8.380 nan 0.000 0.481 82 L N 0.538 121.563 121.223 -0.329 0.000 2.179 82 L HA 0.095 4.466 4.340 0.052 0.000 0.208 82 L C 0.994 177.518 176.870 -0.577 0.000 1.096 82 L CA 0.146 54.611 54.840 -0.625 0.000 0.779 82 L CB -0.264 41.195 42.059 -1.000 0.000 0.922 82 L HN 0.185 nan 8.230 nan 0.000 0.443 83 A N -1.037 121.579 122.820 -0.340 0.000 2.667 83 A HA -0.234 4.117 4.320 0.052 0.000 0.298 83 A C 0.727 178.265 177.584 -0.077 0.000 1.483 83 A CA 0.835 52.777 52.037 -0.158 0.000 0.738 83 A CB -2.383 16.538 19.000 -0.132 0.000 1.067 83 A HN 0.616 nan 8.150 nan 0.000 0.451 84 W N -0.623 120.697 121.300 0.035 0.000 2.358 84 W HA 0.035 4.726 4.660 0.051 0.000 0.303 84 W C 2.286 178.819 176.519 0.023 0.000 1.208 84 W CA 1.106 58.473 57.345 0.037 0.000 1.274 84 W CB -0.336 29.159 29.460 0.058 0.000 1.138 84 W HN 0.729 nan 8.180 nan 0.000 0.515 85 G N 0.478 109.423 108.800 0.241 0.000 2.442 85 G HA2 -0.274 3.717 3.960 0.052 0.000 0.219 85 G HA3 -0.274 3.717 3.960 0.052 0.000 0.219 85 G C 1.175 176.131 174.900 0.094 0.000 1.141 85 G CA 1.188 46.371 45.100 0.139 0.000 0.763 85 G HN 0.312 nan 8.290 nan 0.000 0.554 86 E N 0.110 120.353 120.200 0.072 0.000 2.153 86 E HA -0.069 4.312 4.350 0.052 0.000 0.194 86 E C 2.247 178.879 176.600 0.054 0.000 0.988 86 E CA 0.929 57.355 56.400 0.044 0.000 0.811 86 E CB -0.139 29.570 29.700 0.015 0.000 0.746 86 E HN 0.750 nan 8.360 nan 0.000 0.466 87 I N -3.782 116.839 120.570 0.086 0.000 3.875 87 I HA 0.372 4.573 4.170 0.052 0.000 0.329 87 I C 1.070 177.243 176.117 0.093 0.000 1.295 87 I CA 0.351 61.703 61.300 0.087 0.000 1.129 87 I CB 0.124 38.183 38.000 0.098 0.000 1.008 87 I HN 0.093 nan 8.210 nan 0.000 0.413 88 G N 1.845 110.700 108.800 0.092 0.000 2.143 88 G HA2 -0.228 3.763 3.960 0.052 0.000 0.248 88 G HA3 -0.228 3.763 3.960 0.052 0.000 0.248 88 G C 0.190 175.134 174.900 0.073 0.000 0.991 88 G CA 0.170 45.312 45.100 0.071 0.000 0.689 88 G HN 0.295 nan 8.290 nan 0.000 0.522 89 V N 1.173 121.155 119.914 0.115 0.000 2.485 89 V HA 0.169 4.320 4.120 0.052 0.000 0.287 89 V C 1.294 177.385 176.094 -0.005 0.000 1.022 89 V CA 0.672 63.002 62.300 0.050 0.000 1.067 89 V CB 1.234 33.113 31.823 0.093 0.000 0.967 89 V HN 0.333 nan 8.190 nan 0.000 0.479 90 D N 3.759 124.134 120.400 -0.041 0.000 2.202 90 D HA 0.194 4.866 4.640 0.052 0.000 0.214 90 D C 0.515 176.764 176.300 -0.085 0.000 0.967 90 D CA 1.153 55.129 54.000 -0.040 0.000 0.871 90 D CB 0.522 41.308 40.800 -0.024 0.000 1.020 90 D HN 0.409 nan 8.370 nan 0.000 0.474 91 I N 1.412 121.902 120.570 -0.133 0.000 2.433 91 I HA 0.223 4.425 4.170 0.052 0.000 0.292 91 I C -0.585 175.348 176.117 -0.306 0.000 1.001 91 I CA -0.725 60.474 61.300 -0.167 0.000 1.119 91 I CB 2.837 40.770 38.000 -0.112 0.000 1.289 91 I HN -0.355 nan 8.210 nan 0.000 0.438 92 V N 6.884 126.562 119.914 -0.393 0.000 2.435 92 V HA 0.322 4.473 4.120 0.052 0.000 0.290 92 V C -0.006 175.872 176.094 -0.360 0.000 1.030 92 V CA -0.682 61.256 62.300 -0.603 0.000 0.881 92 V CB 2.225 33.474 31.823 -0.958 0.000 0.983 92 V HN 0.384 nan 8.190 nan 0.000 0.445 93 V N 4.078 123.826 119.914 -0.276 0.000 2.364 93 V HA 0.319 4.470 4.120 0.052 0.000 0.272 93 V C 0.131 176.173 176.094 -0.086 0.000 1.036 93 V CA -0.489 61.740 62.300 -0.117 0.000 0.880 93 V CB 1.458 33.260 31.823 -0.035 0.000 0.991 93 V HN 0.909 nan 8.190 nan 0.000 0.460 94 E N 4.128 124.306 120.200 -0.035 0.000 1.993 94 E HA 0.277 4.658 4.350 0.052 0.000 0.271 94 E C 0.462 177.140 176.600 0.129 0.000 1.008 94 E CA -0.188 56.257 56.400 0.075 0.000 0.814 94 E CB 0.645 30.443 29.700 0.163 0.000 1.098 94 E HN 0.666 nan 8.360 nan 0.000 0.407 95 S N 1.312 117.095 115.700 0.138 0.000 2.809 95 S HA 0.046 4.548 4.470 0.052 0.000 0.248 95 S C 1.046 175.707 174.600 0.101 0.000 1.071 95 S CA 0.048 58.322 58.200 0.122 0.000 1.059 95 S CB -0.103 63.178 63.200 0.134 0.000 0.923 95 S HN 0.424 nan 8.310 nan 0.000 0.516 96 T N -2.209 112.392 114.554 0.079 0.000 2.978 96 T HA 0.387 4.768 4.350 0.052 0.000 0.262 96 T C 1.867 176.521 174.700 -0.077 0.000 1.063 96 T CA 1.068 63.164 62.100 -0.006 0.000 1.140 96 T CB -0.660 68.135 68.868 -0.122 0.000 0.886 96 T HN 1.354 nan 8.240 nan 0.000 0.470 97 G N 1.725 110.479 108.800 -0.077 0.000 2.176 97 G HA2 -0.264 3.727 3.960 0.052 0.000 0.253 97 G HA3 -0.264 3.727 3.960 0.052 0.000 0.253 97 G C 1.154 175.959 174.900 -0.159 0.000 0.979 97 G CA 0.292 45.343 45.100 -0.081 0.000 0.641 97 G HN 0.532 nan 8.290 nan 0.000 0.530 98 R N -0.751 119.530 120.500 -0.364 0.000 2.254 98 R HA 0.282 4.654 4.340 0.052 0.000 0.193 98 R C 0.436 176.466 176.300 -0.451 0.000 0.929 98 R CA 0.471 56.252 56.100 -0.531 0.000 1.038 98 R CB 0.086 29.863 30.300 -0.872 0.000 1.009 98 R HN 0.414 nan 8.270 nan 0.000 0.512 99 F N 1.482 121.484 119.950 0.086 0.000 2.798 99 F HA 0.230 4.789 4.527 0.054 0.000 0.333 99 F C 1.151 177.008 175.800 0.094 0.000 1.324 99 F CA -0.836 57.220 58.000 0.093 0.000 1.183 99 F CB 0.315 39.395 39.000 0.134 0.000 1.132 99 F HN -0.136 nan 8.300 nan 0.000 0.521 100 T N -3.329 111.334 114.554 0.181 0.000 3.086 100 T HA 0.208 4.589 4.350 0.052 0.000 0.250 100 T C 0.603 175.375 174.700 0.121 0.000 1.074 100 T CA -0.097 62.084 62.100 0.136 0.000 0.988 100 T CB -0.070 68.845 68.868 0.078 0.000 0.988 100 T HN 0.085 nan 8.240 nan 0.000 0.530 101 K N 1.199 121.680 120.400 0.135 0.000 2.130 101 K HA 0.431 4.782 4.320 0.052 0.000 0.268 101 K C 1.226 177.891 176.600 0.108 0.000 0.983 101 K CA -0.894 55.454 56.287 0.102 0.000 0.893 101 K CB 1.486 34.040 32.500 0.089 0.000 1.066 101 K HN -0.099 nan 8.250 nan 0.000 0.450 102 R N 2.416 122.968 120.500 0.086 0.000 2.133 102 R HA -0.262 4.109 4.340 0.052 0.000 0.247 102 R C 1.207 177.549 176.300 0.069 0.000 1.151 102 R CA 2.474 58.623 56.100 0.083 0.000 0.971 102 R CB 0.023 30.365 30.300 0.070 0.000 0.866 102 R HN 0.791 nan 8.270 nan 0.000 0.447 103 E N -0.055 120.179 120.200 0.057 0.000 2.118 103 E HA -0.192 4.190 4.350 0.052 0.000 0.195 103 E C 1.280 177.884 176.600 0.007 0.000 0.992 103 E CA 1.608 58.027 56.400 0.032 0.000 0.804 103 E CB -0.173 29.544 29.700 0.029 0.000 0.741 103 E HN 0.411 nan 8.360 nan 0.000 0.458 104 D N 0.952 121.372 120.400 0.034 0.000 2.149 104 D HA 0.017 4.688 4.640 0.052 0.000 0.206 104 D C 2.110 178.364 176.300 -0.076 0.000 0.967 104 D CA 1.308 55.279 54.000 -0.048 0.000 0.848 104 D CB -0.248 40.622 40.800 0.118 0.000 0.998 104 D HN 0.289 nan 8.370 nan 0.000 0.474 105 A N 1.485 124.363 122.820 0.097 0.000 1.933 105 A HA -0.066 4.285 4.320 0.052 0.000 0.218 105 A C 2.293 179.964 177.584 0.145 0.000 1.175 105 A CA 2.008 54.158 52.037 0.188 0.000 0.628 105 A CB -0.589 18.544 19.000 0.222 0.000 0.814 105 A HN 0.229 nan 8.150 nan 0.000 0.444 106 A N -0.073 122.794 122.820 0.079 0.000 2.067 106 A HA -0.117 4.235 4.320 0.052 0.000 0.219 106 A C 1.951 179.548 177.584 0.022 0.000 1.158 106 A CA 1.544 53.624 52.037 0.072 0.000 0.661 106 A CB -0.428 18.608 19.000 0.060 0.000 0.801 106 A HN 0.591 nan 8.150 nan 0.000 0.452 107 K N -0.654 119.699 120.400 -0.078 0.000 2.160 107 K HA -0.208 4.143 4.320 0.052 0.000 0.206 107 K C 1.711 178.264 176.600 -0.078 0.000 1.047 107 K CA 1.543 57.744 56.287 -0.144 0.000 0.930 107 K CB -0.406 31.919 32.500 -0.291 0.000 0.720 107 K HN 0.635 nan 8.250 nan 0.000 0.450 108 H N 0.683 119.825 119.070 0.119 0.000 2.389 108 H HA -0.035 4.553 4.556 0.052 0.000 0.299 108 H C 2.225 177.665 175.328 0.186 0.000 1.081 108 H CA 1.027 57.225 56.048 0.250 0.000 1.345 108 H CB -0.122 29.740 29.762 0.166 0.000 1.393 108 H HN 0.154 nan 8.280 nan 0.000 0.520 109 L N 0.568 121.912 121.223 0.203 0.000 2.027 109 L HA -0.150 4.221 4.340 0.052 0.000 0.206 109 L C 2.370 179.295 176.870 0.092 0.000 1.074 109 L CA 1.230 56.141 54.840 0.119 0.000 0.745 109 L CB -0.384 41.724 42.059 0.082 0.000 0.898 109 L HN 0.214 nan 8.230 nan 0.000 0.433 110 E N 0.235 120.476 120.200 0.068 0.000 2.209 110 E HA -0.185 4.196 4.350 0.052 0.000 0.196 110 E C 1.883 178.516 176.600 0.056 0.000 0.993 110 E CA 1.026 57.449 56.400 0.038 0.000 0.819 110 E CB -0.122 29.582 29.700 0.006 0.000 0.745 110 E HN 0.477 nan 8.360 nan 0.000 0.477 111 A N -0.108 122.779 122.820 0.112 0.000 2.278 111 A HA 0.334 4.685 4.320 0.052 0.000 0.212 111 A C 1.570 179.264 177.584 0.184 0.000 1.213 111 A CA 0.697 52.809 52.037 0.125 0.000 0.840 111 A CB -0.096 18.976 19.000 0.121 0.000 0.866 111 A HN 0.319 nan 8.150 nan 0.000 0.489 112 G N -2.298 106.602 108.800 0.166 0.000 2.184 112 G HA2 0.153 4.144 3.960 0.052 0.000 0.206 112 G HA3 0.153 4.144 3.960 0.052 0.000 0.206 112 G C 0.403 175.398 174.900 0.158 0.000 0.995 112 G CA 0.061 45.247 45.100 0.144 0.000 0.651 112 G HN 1.469 nan 8.290 nan 0.000 0.511 113 A N -0.006 122.924 122.820 0.184 0.000 2.351 113 A HA 0.750 5.101 4.320 0.052 0.000 0.257 113 A C 1.182 178.786 177.584 0.033 0.000 1.087 113 A CA 0.760 52.834 52.037 0.062 0.000 0.798 113 A CB 0.495 19.467 19.000 -0.048 0.000 1.033 113 A HN 0.291 nan 8.150 nan 0.000 0.488 114 K N 0.080 120.485 120.400 0.008 0.000 2.284 114 K HA 0.091 4.442 4.320 0.052 0.000 0.198 114 K C -0.149 176.485 176.600 0.057 0.000 1.048 114 K CA 0.842 57.140 56.287 0.019 0.000 0.987 114 K CB 0.112 32.628 32.500 0.026 0.000 0.800 114 K HN 0.539 nan 8.250 nan 0.000 0.486 115 K N 0.711 121.133 120.400 0.036 0.000 2.532 115 K HA 0.401 4.752 4.320 0.052 0.000 0.265 115 K C -1.223 175.379 176.600 0.004 0.000 0.948 115 K CA -0.708 55.625 56.287 0.077 0.000 0.842 115 K CB 2.734 35.290 32.500 0.094 0.000 1.392 115 K HN -0.270 nan 8.250 nan 0.000 0.436 116 V N 2.270 122.210 119.914 0.043 0.000 2.638 116 V HA 0.509 4.660 4.120 0.052 0.000 0.306 116 V C -0.484 175.617 176.094 0.012 0.000 1.052 116 V CA -0.849 61.449 62.300 -0.004 0.000 0.885 116 V CB 1.898 33.763 31.823 0.070 0.000 0.999 116 V HN 0.618 nan 8.190 nan 0.000 0.424 117 I N 5.304 125.857 120.570 -0.028 0.000 2.354 117 I HA 0.453 4.654 4.170 0.052 0.000 0.286 117 I C -0.323 175.810 176.117 0.026 0.000 1.007 117 I CA -0.276 61.018 61.300 -0.010 0.000 1.167 117 I CB 1.470 39.444 38.000 -0.044 0.000 1.320 117 I HN 0.451 nan 8.210 nan 0.000 0.458 118 I N 5.173 125.781 120.570 0.063 0.000 2.416 118 I HA 0.059 4.260 4.170 0.052 0.000 0.288 118 I C 1.064 177.258 176.117 0.128 0.000 1.051 118 I CA 0.061 61.423 61.300 0.102 0.000 1.375 118 I CB 1.222 39.289 38.000 0.112 0.000 1.407 118 I HN 0.633 nan 8.210 nan 0.000 0.516 119 S N 5.530 121.323 115.700 0.156 0.000 3.149 119 S HA 0.694 5.195 4.470 0.052 0.000 0.228 119 S C -0.036 174.672 174.600 0.180 0.000 1.393 119 S CA -0.204 58.158 58.200 0.270 0.000 1.224 119 S CB -0.275 63.083 63.200 0.264 0.000 1.112 119 S HN 0.821 nan 8.310 nan 0.000 0.502 120 A N 0.889 123.794 122.820 0.141 0.000 2.489 120 A HA 0.696 5.048 4.320 0.052 0.000 0.293 120 A C -3.301 174.320 177.584 0.062 0.000 1.004 120 A CA -1.299 50.767 52.037 0.048 0.000 0.626 120 A CB -0.221 18.789 19.000 0.017 0.000 1.345 120 A HN 0.352 nan 8.150 nan 0.000 0.447 121 P HA 0.431 nan 4.420 nan 0.000 0.272 121 P C -0.866 176.457 177.300 0.037 0.000 1.248 121 P CA 0.264 63.382 63.100 0.029 0.000 0.799 121 P CB 0.303 32.009 31.700 0.010 0.000 0.997 122 K N 1.347 121.775 120.400 0.048 0.000 2.535 122 K HA 0.348 4.699 4.320 0.052 0.000 0.250 122 K C -0.646 175.981 176.600 0.046 0.000 0.948 122 K CA -0.477 55.835 56.287 0.041 0.000 0.796 122 K CB 0.527 33.053 32.500 0.044 0.000 1.216 122 K HN 0.315 nan 8.250 nan 0.000 0.432 123 N N 1.146 119.869 118.700 0.038 0.000 2.725 123 N HA -0.192 4.579 4.740 0.052 0.000 0.249 123 N C -0.196 175.343 175.510 0.048 0.000 1.103 123 N CA 1.146 54.221 53.050 0.041 0.000 0.707 123 N CB -0.808 37.706 38.487 0.044 0.000 1.043 123 N HN 0.812 nan 8.380 nan 0.000 0.553 124 E N 0.482 120.707 120.200 0.042 0.000 2.369 124 E HA 0.134 4.515 4.350 0.052 0.000 0.255 124 E C 0.368 176.988 176.600 0.034 0.000 1.172 124 E CA -0.097 56.330 56.400 0.046 0.000 0.932 124 E CB 0.737 30.457 29.700 0.034 0.000 1.040 124 E HN -0.072 nan 8.360 nan 0.000 0.454 125 D N 0.186 120.609 120.400 0.037 0.000 2.123 125 D HA 0.154 4.825 4.640 0.052 0.000 0.200 125 D C 0.553 176.775 176.300 -0.129 0.000 0.976 125 D CA 1.065 55.088 54.000 0.039 0.000 0.831 125 D CB 0.250 41.130 40.800 0.134 0.000 0.974 125 D HN 0.417 nan 8.370 nan 0.000 0.469 126 I N -0.927 119.523 120.570 -0.200 0.000 2.828 126 I HA 0.096 4.297 4.170 0.052 0.000 0.295 126 I C -1.488 174.556 176.117 -0.121 0.000 1.459 126 I CA -0.294 60.853 61.300 -0.255 0.000 1.015 126 I CB 2.343 39.976 38.000 -0.612 0.000 1.345 126 I HN -0.325 nan 8.210 nan 0.000 0.449 127 T N 7.223 121.725 114.554 -0.086 0.000 2.756 127 T HA 0.601 4.983 4.350 0.052 0.000 0.290 127 T C -0.380 174.287 174.700 -0.055 0.000 0.985 127 T CA -0.174 61.898 62.100 -0.048 0.000 0.955 127 T CB 0.528 69.380 68.868 -0.027 0.000 0.930 127 T HN 0.240 nan 8.240 nan 0.000 0.451 128 I N 2.920 123.455 120.570 -0.057 0.000 2.493 128 I HA 0.512 4.713 4.170 0.052 0.000 0.298 128 I C -0.523 175.550 176.117 -0.073 0.000 0.998 128 I CA -1.133 60.122 61.300 -0.074 0.000 1.137 128 I CB 2.121 40.059 38.000 -0.102 0.000 1.310 128 I HN 0.228 nan 8.210 nan 0.000 0.445 129 V N 6.374 126.239 119.914 -0.082 0.000 2.326 129 V HA 0.302 4.453 4.120 0.052 0.000 0.281 129 V C 0.322 176.348 176.094 -0.114 0.000 1.015 129 V CA -0.751 61.500 62.300 -0.081 0.000 0.823 129 V CB 1.358 33.144 31.823 -0.063 0.000 1.009 129 V HN 0.614 nan 8.190 nan 0.000 0.436 130 M N 3.248 122.765 119.600 -0.138 0.000 2.251 130 M HA 0.188 4.699 4.480 0.052 0.000 0.343 130 M C 1.503 177.733 176.300 -0.118 0.000 1.245 130 M CA 1.472 56.670 55.300 -0.168 0.000 1.061 130 M CB -0.433 32.066 32.600 -0.168 0.000 1.723 130 M HN 1.030 nan 8.290 nan 0.000 0.449 131 G N 2.488 111.212 108.800 -0.126 0.000 2.199 131 G HA2 -0.213 3.779 3.960 0.052 0.000 0.254 131 G HA3 -0.213 3.779 3.960 0.052 0.000 0.254 131 G C 0.564 175.422 174.900 -0.070 0.000 0.982 131 G CA 0.361 45.412 45.100 -0.081 0.000 0.632 131 G HN 0.542 nan 8.290 nan 0.000 0.529 132 V N 0.729 120.594 119.914 -0.082 0.000 2.743 132 V HA 0.220 4.371 4.120 0.052 0.000 0.237 132 V C 1.484 177.541 176.094 -0.061 0.000 1.113 132 V CA 1.832 64.093 62.300 -0.065 0.000 1.141 132 V CB 0.226 32.010 31.823 -0.065 0.000 0.873 132 V HN 0.732 nan 8.190 nan 0.000 0.486 133 N N 0.291 118.946 118.700 -0.075 0.000 2.390 133 N HA -0.025 4.747 4.740 0.052 0.000 0.259 133 N C 1.325 176.801 175.510 -0.057 0.000 1.395 133 N CA 0.026 53.046 53.050 -0.049 0.000 0.852 133 N CB -0.056 38.410 38.487 -0.034 0.000 1.371 133 N HN 0.470 nan 8.380 nan 0.000 0.491 134 Q N 1.310 121.024 119.800 -0.143 0.000 2.226 134 Q HA -0.199 4.173 4.340 0.052 0.000 0.204 134 Q C 0.676 176.680 176.000 0.007 0.000 0.975 134 Q CA 1.732 57.392 55.803 -0.238 0.000 0.866 134 Q CB -0.535 27.772 28.738 -0.718 0.000 0.915 134 Q HN 0.604 nan 8.270 nan 0.000 0.440 135 D N 1.009 121.438 120.400 0.048 0.000 2.263 135 D HA -0.178 4.493 4.640 0.052 0.000 0.208 135 D C 1.097 177.497 176.300 0.165 0.000 0.971 135 D CA 0.788 54.879 54.000 0.152 0.000 0.867 135 D CB -0.124 40.727 40.800 0.084 0.000 0.929 135 D HN 0.290 nan 8.370 nan 0.000 0.492 136 K N -0.204 120.279 120.400 0.139 0.000 2.487 136 K HA -0.024 4.327 4.320 0.052 0.000 0.192 136 K C 0.923 177.673 176.600 0.251 0.000 1.027 136 K CA -0.263 56.112 56.287 0.145 0.000 1.054 136 K CB -0.024 32.529 32.500 0.089 0.000 0.824 136 K HN 0.380 nan 8.250 nan 0.000 0.510 137 Y N 2.590 123.000 120.300 0.184 0.000 2.296 137 Y HA 0.005 4.586 4.550 0.053 0.000 0.396 137 Y C -1.399 174.658 175.900 0.262 0.000 1.347 137 Y CA -0.407 57.873 58.100 0.300 0.000 1.875 137 Y CB 0.517 39.145 38.460 0.280 0.000 1.685 137 Y HN -0.144 nan 8.280 nan 0.000 0.642 138 P HA 0.165 nan 4.420 nan 0.000 0.411 138 P C 0.327 177.472 177.300 -0.260 0.000 1.133 138 P CA 0.242 63.012 63.100 -0.551 0.000 1.549 138 P CB 1.032 32.607 31.700 -0.209 0.000 1.380 139 K N 0.790 121.022 120.400 -0.280 0.000 2.167 139 K HA 0.201 4.553 4.320 0.052 0.000 0.203 139 K C 1.822 178.317 176.600 -0.175 0.000 1.052 139 K CA 1.441 57.648 56.287 -0.133 0.000 0.956 139 K CB -0.505 31.916 32.500 -0.132 0.000 0.735 139 K HN 0.105 nan 8.250 nan 0.000 0.451 140 A N -0.018 122.524 122.820 -0.464 0.000 2.229 140 A HA 0.090 4.441 4.320 0.052 0.000 0.211 140 A C 0.005 177.176 177.584 -0.688 0.000 1.193 140 A CA -0.024 51.694 52.037 -0.532 0.000 0.879 140 A CB -0.090 18.551 19.000 -0.598 0.000 0.911 140 A HN 0.272 nan 8.150 nan 0.000 0.492 141 H N -0.253 118.446 119.070 -0.619 0.000 2.581 141 H HA 0.435 5.023 4.556 0.053 0.000 0.308 141 H C 0.155 175.269 175.328 -0.355 0.000 1.040 141 H CA -0.639 55.196 56.048 -0.355 0.000 1.231 141 H CB 0.687 30.427 29.762 -0.037 0.000 1.396 141 H HN 0.398 nan 8.280 nan 0.000 0.467 142 H N 1.677 120.892 119.070 0.242 0.000 3.091 142 H HA 0.128 4.716 4.556 0.052 0.000 0.249 142 H C 0.072 175.483 175.328 0.137 0.000 0.985 142 H CA 0.220 56.371 56.048 0.173 0.000 1.177 142 H CB 1.087 30.916 29.762 0.113 0.000 1.456 142 H HN 0.251 nan 8.280 nan 0.000 0.467 143 V N 3.707 123.743 119.914 0.204 0.000 2.294 143 V HA 0.267 4.418 4.120 0.052 0.000 0.272 143 V C -0.109 176.041 176.094 0.093 0.000 1.027 143 V CA -0.292 62.093 62.300 0.142 0.000 0.823 143 V CB 0.898 32.803 31.823 0.136 0.000 1.030 143 V HN 0.110 nan 8.190 nan 0.000 0.457 144 I N 3.501 124.115 120.570 0.073 0.000 2.404 144 I HA 0.485 4.686 4.170 0.052 0.000 0.293 144 I C 0.297 176.428 176.117 0.024 0.000 0.992 144 I CA -0.151 61.165 61.300 0.027 0.000 1.149 144 I CB 2.029 40.033 38.000 0.007 0.000 1.315 144 I HN 0.525 nan 8.210 nan 0.000 0.446 145 S N 4.444 120.152 115.700 0.014 0.000 2.489 145 S HA 0.260 4.762 4.470 0.052 0.000 0.291 145 S C 0.419 175.034 174.600 0.025 0.000 1.151 145 S CA -0.647 57.575 58.200 0.037 0.000 1.082 145 S CB 0.831 64.055 63.200 0.041 0.000 1.019 145 S HN 0.759 nan 8.310 nan 0.000 0.492 146 N N 3.065 121.804 118.700 0.065 0.000 2.313 146 N HA 0.252 5.023 4.740 0.052 0.000 0.207 146 N C 0.607 176.216 175.510 0.164 0.000 1.141 146 N CA 0.459 53.538 53.050 0.048 0.000 0.830 146 N CB -0.173 38.289 38.487 -0.041 0.000 1.008 146 N HN 0.912 nan 8.380 nan 0.000 0.481 147 A N 0.360 123.267 122.820 0.145 0.000 6.226 147 A HA -0.232 4.119 4.320 0.052 0.000 0.254 147 A C 0.265 177.959 177.584 0.183 0.000 2.160 147 A CA 0.634 52.745 52.037 0.125 0.000 0.705 147 A CB -1.828 17.217 19.000 0.074 0.000 1.036 147 A HN 0.580 nan 8.150 nan 0.000 0.366 148 S N -1.317 114.433 115.700 0.083 0.000 2.713 148 S HA 0.487 4.988 4.470 0.052 0.000 0.283 148 S C 1.550 176.165 174.600 0.025 0.000 1.161 148 S CA 0.257 58.433 58.200 -0.041 0.000 0.999 148 S CB 0.847 64.020 63.200 -0.045 0.000 1.039 148 S HN 2.407 nan 8.310 nan 0.000 0.548 149 C N 0.054 119.285 119.300 -0.115 0.000 2.413 149 C HA -0.032 4.460 4.460 0.052 0.000 0.276 149 C C 2.525 177.551 174.990 0.061 0.000 1.248 149 C CA 1.279 60.389 59.018 0.153 0.000 1.742 149 C CB -2.322 25.532 27.740 0.190 0.000 2.017 149 C HN 0.901 nan 8.230 nan 0.000 0.481 150 T N 1.165 115.729 114.554 0.016 0.000 2.746 150 T HA -0.117 4.264 4.350 0.052 0.000 0.267 150 T C 1.867 176.453 174.700 -0.189 0.000 1.039 150 T CA 2.351 64.356 62.100 -0.159 0.000 1.142 150 T CB -0.633 68.264 68.868 0.048 0.000 0.866 150 T HN 0.709 nan 8.240 nan 0.000 0.444 151 T N 1.915 116.419 114.554 -0.083 0.000 2.857 151 T HA -0.042 4.340 4.350 0.052 0.000 0.266 151 T C 1.972 176.619 174.700 -0.088 0.000 1.048 151 T CA 1.045 63.095 62.100 -0.083 0.000 1.139 151 T CB -0.407 68.439 68.868 -0.037 0.000 0.874 151 T HN 0.374 nan 8.240 nan 0.000 0.455 152 N N 0.179 118.863 118.700 -0.028 0.000 2.223 152 N HA -0.074 4.698 4.740 0.052 0.000 0.185 152 N C 2.001 177.466 175.510 -0.076 0.000 1.016 152 N CA 0.886 53.931 53.050 -0.008 0.000 0.863 152 N CB -0.318 38.236 38.487 0.112 0.000 0.983 152 N HN 0.381 nan 8.380 nan 0.000 0.429 153 C N -0.328 118.844 119.300 -0.213 0.000 2.508 153 C HA 0.107 4.599 4.460 0.052 0.000 0.280 153 C C 2.453 177.385 174.990 -0.097 0.000 1.262 153 C CA 0.307 59.181 59.018 -0.239 0.000 1.706 153 C CB -1.106 26.164 27.740 -0.783 0.000 2.078 153 C HN 0.475 nan 8.230 nan 0.000 0.480 154 L N 2.025 123.108 121.223 -0.233 0.000 2.056 154 L HA 0.168 4.540 4.340 0.052 0.000 0.207 154 L C 2.614 179.119 176.870 -0.607 0.000 1.078 154 L CA 2.460 57.005 54.840 -0.491 0.000 0.749 154 L CB -1.068 40.789 42.059 -0.337 0.000 0.901 154 L HN 0.386 nan 8.230 nan 0.000 0.433 155 A N 0.249 122.881 122.820 -0.314 0.000 1.883 155 A HA -0.114 4.237 4.320 0.052 0.000 0.217 155 A C 0.121 177.581 177.584 -0.208 0.000 1.186 155 A CA 1.947 53.838 52.037 -0.245 0.000 0.624 155 A CB -2.105 16.806 19.000 -0.148 0.000 0.822 155 A HN 0.443 nan 8.150 nan 0.000 0.444 156 P HA -0.180 nan 4.420 nan 0.000 0.216 156 P C 1.417 178.741 177.300 0.039 0.000 1.153 156 P CA 1.628 64.716 63.100 -0.020 0.000 0.858 156 P CB -0.215 31.513 31.700 0.046 0.000 0.789 157 F N -1.804 118.146 119.950 0.001 0.000 2.530 157 F HA 0.431 4.989 4.527 0.051 0.000 0.292 157 F C 2.040 177.859 175.800 0.032 0.000 1.109 157 F CA 0.446 58.461 58.000 0.024 0.000 1.450 157 F CB -1.321 37.700 39.000 0.034 0.000 1.114 157 F HN -0.196 nan 8.300 nan 0.000 0.560 158 A N 1.824 124.346 122.820 -0.496 0.000 1.902 158 A HA -0.197 4.154 4.320 0.052 0.000 0.217 158 A C 2.407 179.959 177.584 -0.053 0.000 1.181 158 A CA 1.916 53.789 52.037 -0.273 0.000 0.623 158 A CB -0.894 17.878 19.000 -0.379 0.000 0.818 158 A HN 0.511 nan 8.150 nan 0.000 0.443 159 K N -0.107 120.259 120.400 -0.058 0.000 2.001 159 K HA -0.165 4.186 4.320 0.052 0.000 0.214 159 K C 1.842 178.463 176.600 0.035 0.000 1.050 159 K CA 2.134 58.421 56.287 -0.000 0.000 0.934 159 K CB -0.454 32.034 32.500 -0.021 0.000 0.718 159 K HN 0.219 nan 8.250 nan 0.000 0.443 160 V N 1.995 121.936 119.914 0.044 0.000 2.255 160 V HA -0.275 3.876 4.120 0.052 0.000 0.247 160 V C 2.480 178.580 176.094 0.009 0.000 1.051 160 V CA 1.854 64.174 62.300 0.032 0.000 1.018 160 V CB -0.436 31.438 31.823 0.085 0.000 0.641 160 V HN 0.349 nan 8.190 nan 0.000 0.445 161 L N -0.751 120.551 121.223 0.132 0.000 2.046 161 L HA -0.227 4.145 4.340 0.052 0.000 0.208 161 L C 2.601 179.544 176.870 0.122 0.000 1.077 161 L CA 2.095 57.072 54.840 0.229 0.000 0.747 161 L CB -0.769 41.479 42.059 0.316 0.000 0.896 161 L HN 0.446 nan 8.230 nan 0.000 0.432 162 H N 0.207 119.282 119.070 0.008 0.000 2.333 162 H HA -0.123 4.465 4.556 0.052 0.000 0.302 162 H C 2.180 177.465 175.328 -0.071 0.000 1.075 162 H CA 1.710 57.749 56.048 -0.016 0.000 1.348 162 H CB 0.183 29.930 29.762 -0.025 0.000 1.393 162 H HN 0.251 nan 8.280 nan 0.000 0.509 163 E N -0.415 119.714 120.200 -0.118 0.000 2.051 163 E HA -0.229 4.153 4.350 0.052 0.000 0.192 163 E C 2.200 178.616 176.600 -0.307 0.000 0.991 163 E CA 1.225 57.506 56.400 -0.198 0.000 0.799 163 E CB 0.059 29.691 29.700 -0.113 0.000 0.748 163 E HN 0.377 nan 8.360 nan 0.000 0.449 164 Q N -0.437 119.096 119.800 -0.445 0.000 1.994 164 Q HA -0.066 4.305 4.340 0.052 0.000 0.198 164 Q C 1.533 177.005 176.000 -0.880 0.000 0.976 164 Q CA 1.665 56.974 55.803 -0.824 0.000 0.828 164 Q CB 0.009 27.905 28.738 -1.404 0.000 0.894 164 Q HN 0.297 nan 8.270 nan 0.000 0.432 165 F N -2.201 117.718 119.950 -0.051 0.000 2.712 165 F HA 0.452 5.010 4.527 0.052 0.000 0.297 165 F C 0.833 176.591 175.800 -0.070 0.000 1.114 165 F CA 0.110 58.084 58.000 -0.043 0.000 1.305 165 F CB 0.617 39.614 39.000 -0.004 0.000 1.086 165 F HN 0.073 nan 8.300 nan 0.000 0.599 166 G N 2.407 111.192 108.800 -0.025 0.000 3.399 166 G HA2 -0.206 3.785 3.960 0.052 0.000 0.685 166 G HA3 -0.206 3.785 3.960 0.052 0.000 0.685 166 G C -0.753 174.239 174.900 0.152 0.000 0.952 166 G CA -0.970 44.052 45.100 -0.131 0.000 0.793 166 G HN 0.191 nan 8.290 nan 0.000 0.492 167 I N 2.705 123.551 120.570 0.461 0.000 2.396 167 I HA 0.171 4.372 4.170 0.052 0.000 0.289 167 I C 1.785 178.018 176.117 0.192 0.000 1.056 167 I CA -0.677 60.796 61.300 0.289 0.000 1.365 167 I CB 1.321 39.445 38.000 0.206 0.000 1.407 167 I HN 0.345 nan 8.210 nan 0.000 0.509 168 V N 6.303 126.286 119.914 0.115 0.000 2.331 168 V HA 0.025 4.176 4.120 0.052 0.000 0.242 168 V C 0.718 176.839 176.094 0.045 0.000 1.034 168 V CA 1.253 63.598 62.300 0.074 0.000 1.027 168 V CB -0.521 31.335 31.823 0.055 0.000 0.667 168 V HN 0.912 nan 8.190 nan 0.000 0.457 169 R N -1.248 119.275 120.500 0.038 0.000 2.709 169 R HA 0.626 4.997 4.340 0.052 0.000 0.270 169 R C -0.770 175.542 176.300 0.019 0.000 1.038 169 R CA -0.363 55.747 56.100 0.017 0.000 0.872 169 R CB 1.466 31.772 30.300 0.010 0.000 1.259 169 R HN 0.199 nan 8.270 nan 0.000 0.473 170 G N 1.496 110.299 108.800 0.007 0.000 2.720 170 G HA2 0.604 4.596 3.960 0.052 0.000 0.295 170 G HA3 0.604 4.596 3.960 0.052 0.000 0.295 170 G C -1.222 173.678 174.900 0.001 0.000 1.437 170 G CA -0.908 44.199 45.100 0.011 0.000 0.886 170 G HN 0.287 nan 8.290 nan 0.000 0.509 171 M N 1.151 120.756 119.600 0.007 0.000 2.464 171 M HA 0.558 5.069 4.480 0.052 0.000 0.308 171 M C -0.382 175.924 176.300 0.010 0.000 1.127 171 M CA -0.705 54.597 55.300 0.003 0.000 0.913 171 M CB 2.247 34.848 32.600 0.003 0.000 1.689 171 M HN 0.804 nan 8.290 nan 0.000 0.445 172 M N 0.544 120.148 119.600 0.006 0.000 2.644 172 M HA 0.821 5.333 4.480 0.052 0.000 0.304 172 M C -1.112 175.197 176.300 0.016 0.000 1.215 172 M CA -0.279 55.032 55.300 0.017 0.000 0.871 172 M CB 2.418 35.029 32.600 0.018 0.000 1.740 172 M HN 0.451 nan 8.290 nan 0.000 0.464 173 T N 0.802 115.370 114.554 0.023 0.000 2.879 173 T HA 0.505 4.886 4.350 0.052 0.000 0.290 173 T C -1.080 173.648 174.700 0.046 0.000 0.993 173 T CA -0.594 61.521 62.100 0.025 0.000 0.975 173 T CB 1.671 70.547 68.868 0.012 0.000 0.981 173 T HN 0.806 nan 8.240 nan 0.000 0.439 174 T N 2.751 117.351 114.554 0.077 0.000 2.758 174 T HA 0.504 4.885 4.350 0.052 0.000 0.285 174 T C -0.404 174.369 174.700 0.121 0.000 0.981 174 T CA -0.492 61.694 62.100 0.143 0.000 0.965 174 T CB 0.232 69.256 68.868 0.260 0.000 0.927 174 T HN 0.336 nan 8.240 nan 0.000 0.448 175 V N 7.711 127.666 119.914 0.068 0.000 2.353 175 V HA 0.354 4.505 4.120 0.052 0.000 0.264 175 V C 0.214 176.329 176.094 0.035 0.000 1.049 175 V CA -0.695 61.627 62.300 0.038 0.000 0.896 175 V CB 0.331 32.144 31.823 -0.017 0.000 1.025 175 V HN 0.815 nan 8.190 nan 0.000 0.475 176 H N 2.890 121.949 119.070 -0.019 0.000 2.572 176 H HA 0.459 5.044 4.556 0.050 0.000 0.359 176 H C -0.014 175.279 175.328 -0.058 0.000 1.134 176 H CA -0.415 55.605 56.048 -0.047 0.000 1.187 176 H CB 2.246 32.010 29.762 0.004 0.000 1.597 176 H HN 0.592 nan 8.280 nan 0.000 0.524 177 S N 2.820 118.401 115.700 -0.200 0.000 2.576 177 S HA 0.005 4.506 4.470 0.052 0.000 0.272 177 S C -0.334 174.321 174.600 0.092 0.000 1.352 177 S CA -0.271 57.835 58.200 -0.156 0.000 1.021 177 S CB -0.030 62.988 63.200 -0.303 0.000 0.887 177 S HN 0.463 nan 8.310 nan 0.000 0.542 178 Y N 0.341 120.693 120.300 0.088 0.000 2.330 178 Y HA 0.587 5.135 4.550 -0.003 0.000 0.341 178 Y C 0.632 176.583 175.900 0.085 0.000 1.278 178 Y CA -0.955 57.193 58.100 0.080 0.000 1.453 178 Y CB -0.430 38.054 38.460 0.039 0.000 1.342 178 Y HN 0.631 nan 8.280 nan 0.000 0.590 179 T N -2.148 112.615 114.554 0.350 0.000 2.804 179 T HA 0.314 4.695 4.350 0.052 0.000 0.290 179 T C 0.221 175.022 174.700 0.169 0.000 1.099 179 T CA -1.031 61.207 62.100 0.230 0.000 1.011 179 T CB 1.179 70.130 68.868 0.138 0.000 1.291 179 T HN 0.577 nan 8.240 nan 0.000 0.523 180 N N 0.387 119.159 118.700 0.120 0.000 2.573 180 N HA -0.055 4.717 4.740 0.052 0.000 0.187 180 N C 0.995 176.545 175.510 0.067 0.000 1.107 180 N CA 0.798 53.895 53.050 0.077 0.000 0.918 180 N CB -0.364 38.161 38.487 0.062 0.000 0.966 180 N HN 0.759 nan 8.380 nan 0.000 0.448 181 D N -0.084 120.365 120.400 0.082 0.000 2.347 181 D HA -0.000 4.671 4.640 0.052 0.000 0.215 181 D C 0.556 176.973 176.300 0.194 0.000 0.976 181 D CA 0.535 54.607 54.000 0.120 0.000 0.884 181 D CB 0.453 41.320 40.800 0.112 0.000 0.915 181 D HN 0.271 nan 8.370 nan 0.000 0.526 182 Q N -0.469 119.393 119.800 0.103 0.000 2.239 182 Q HA 0.459 4.831 4.340 0.052 0.000 0.193 182 Q C -0.209 175.820 176.000 0.049 0.000 1.004 182 Q CA -0.820 55.017 55.803 0.057 0.000 1.040 182 Q CB 1.037 29.777 28.738 0.003 0.000 1.149 182 Q HN -0.061 nan 8.270 nan 0.000 0.535 183 R N 0.378 120.883 120.500 0.007 0.000 2.803 183 R HA 0.385 4.757 4.340 0.052 0.000 0.276 183 R C 1.030 177.292 176.300 -0.064 0.000 0.978 183 R CA -0.412 55.686 56.100 -0.004 0.000 0.939 183 R CB 0.822 31.139 30.300 0.029 0.000 1.179 183 R HN 0.668 nan 8.270 nan 0.000 0.472 184 I N 0.801 121.330 120.570 -0.068 0.000 2.193 184 I HA -0.099 4.103 4.170 0.052 0.000 0.240 184 I C 0.495 176.574 176.117 -0.064 0.000 1.084 184 I CA 1.439 62.685 61.300 -0.090 0.000 1.365 184 I CB 0.147 38.108 38.000 -0.066 0.000 1.064 184 I HN 0.186 nan 8.210 nan 0.000 0.410 185 L N 0.592 121.792 121.223 -0.038 0.000 2.439 185 L HA 0.271 4.642 4.340 0.052 0.000 0.270 185 L C -1.158 175.704 176.870 -0.014 0.000 0.972 185 L CA -0.933 53.891 54.840 -0.026 0.000 0.836 185 L CB 1.802 43.848 42.059 -0.021 0.000 1.255 185 L HN -0.012 nan 8.230 nan 0.000 0.404 186 D N 3.795 124.188 120.400 -0.012 0.000 8.133 186 D HA -0.158 4.514 4.640 0.052 0.000 0.154 186 D C -0.698 175.606 176.300 0.006 0.000 1.258 186 D CA 1.373 55.371 54.000 -0.003 0.000 0.886 186 D CB -0.199 40.598 40.800 -0.004 0.000 1.696 186 D HN 0.232 nan 8.370 nan 0.000 0.965 187 L N 2.179 123.413 121.223 0.017 0.000 2.333 187 L HA 0.517 4.889 4.340 0.052 0.000 0.263 187 L C -1.922 174.975 176.870 0.046 0.000 1.014 187 L CA -2.261 52.593 54.840 0.024 0.000 0.820 187 L CB 2.045 44.115 42.059 0.020 0.000 1.352 187 L HN 0.042 nan 8.230 nan 0.000 0.421 191 K N 0.507 121.004 120.400 0.161 0.000 2.057 191 K HA -0.107 4.244 4.320 0.052 0.000 0.207 191 K C 0.333 177.045 176.600 0.187 0.000 1.049 191 K CA 1.297 57.664 56.287 0.133 0.000 0.931 191 K CB 0.098 32.641 32.500 0.071 0.000 0.714 191 K HN 0.279 nan 8.250 nan 0.000 0.440 192 D N 0.694 121.301 120.400 0.345 0.000 2.347 192 D HA 0.053 4.724 4.640 0.052 0.000 0.235 192 D C 0.820 177.115 176.300 -0.008 0.000 1.149 192 D CA -0.052 53.989 54.000 0.067 0.000 0.850 192 D CB 0.947 41.716 40.800 -0.051 0.000 1.061 192 D HN -0.027 nan 8.370 nan 0.000 0.487 193 L N 3.676 124.900 121.223 0.003 0.000 2.353 193 L HA -0.107 4.264 4.340 0.052 0.000 0.220 193 L C 2.393 179.236 176.870 -0.045 0.000 1.133 193 L CA 0.606 55.443 54.840 -0.006 0.000 0.798 193 L CB -0.123 41.938 42.059 0.004 0.000 0.922 193 L HN 0.312 nan 8.230 nan 0.000 0.445 194 R N 0.273 120.728 120.500 -0.074 0.000 2.075 194 R HA -0.025 4.346 4.340 0.052 0.000 0.226 194 R C 2.120 178.340 176.300 -0.133 0.000 1.114 194 R CA 0.795 56.846 56.100 -0.082 0.000 0.972 194 R CB -0.283 29.975 30.300 -0.070 0.000 0.869 194 R HN 0.392 nan 8.270 nan 0.000 0.437 195 R N 0.709 121.050 120.500 -0.264 0.000 2.316 195 R HA 0.094 4.466 4.340 0.052 0.000 0.202 195 R C 1.956 178.043 176.300 -0.355 0.000 1.029 195 R CA 0.668 56.511 56.100 -0.428 0.000 1.018 195 R CB -0.100 29.748 30.300 -0.753 0.000 0.888 195 R HN 0.147 nan 8.270 nan 0.000 0.471 196 A N 1.385 124.102 122.820 -0.172 0.000 2.014 196 A HA -0.033 4.318 4.320 0.052 0.000 0.218 196 A C 0.804 178.380 177.584 -0.014 0.000 1.163 196 A CA 0.602 52.639 52.037 0.000 0.000 0.652 196 A CB 0.048 19.069 19.000 0.034 0.000 0.808 196 A HN 0.031 nan 8.150 nan 0.000 0.449 197 R N -0.013 120.462 120.500 -0.042 0.000 2.490 197 R HA 0.447 4.818 4.340 0.052 0.000 0.278 197 R C 0.320 176.598 176.300 -0.036 0.000 1.069 197 R CA 0.232 56.313 56.100 -0.031 0.000 1.080 197 R CB -0.216 30.066 30.300 -0.029 0.000 1.030 197 R HN 0.258 nan 8.270 nan 0.000 0.491 198 A N 2.058 124.858 122.820 -0.033 0.000 2.567 198 A HA 0.037 4.389 4.320 0.052 0.000 0.263 198 A C 1.466 179.015 177.584 -0.058 0.000 1.030 198 A CA 0.892 52.901 52.037 -0.047 0.000 0.833 198 A CB -0.233 18.746 19.000 -0.035 0.000 0.924 198 A HN 0.870 nan 8.150 nan 0.000 0.518 199 A N 3.325 126.081 122.820 -0.106 0.000 1.930 199 A HA 0.173 4.524 4.320 0.052 0.000 0.217 199 A C 2.188 179.736 177.584 -0.060 0.000 1.175 199 A CA 1.913 53.879 52.037 -0.119 0.000 0.627 199 A CB -0.491 18.346 19.000 -0.272 0.000 0.815 199 A HN 1.841 nan 8.150 nan 0.000 0.443 200 A N -1.230 121.523 122.820 -0.111 0.000 2.251 200 A HA 0.165 4.517 4.320 0.052 0.000 0.209 200 A C 1.516 179.121 177.584 0.035 0.000 1.187 200 A CA 0.724 52.770 52.037 0.014 0.000 0.823 200 A CB -0.066 18.912 19.000 -0.036 0.000 0.846 200 A HN 0.392 nan 8.150 nan 0.000 0.486 201 E N -0.509 119.698 120.200 0.012 0.000 2.490 201 E HA 0.204 4.586 4.350 0.052 0.000 0.209 201 E C -0.292 176.320 176.600 0.019 0.000 0.971 201 E CA 0.278 56.686 56.400 0.014 0.000 0.988 201 E CB 0.656 30.356 29.700 -0.001 0.000 1.029 201 E HN 0.379 nan 8.360 nan 0.000 0.496 202 S N -0.057 115.658 115.700 0.025 0.000 2.661 202 S HA 0.539 5.040 4.470 0.052 0.000 0.285 202 S C -0.277 174.344 174.600 0.034 0.000 1.138 202 S CA -0.664 57.549 58.200 0.022 0.000 0.855 202 S CB 1.747 64.952 63.200 0.009 0.000 1.136 202 S HN -0.011 nan 8.310 nan 0.000 0.484 203 I N 1.944 122.530 120.570 0.026 0.000 2.325 203 I HA 0.382 4.584 4.170 0.052 0.000 0.291 203 I C -0.841 175.285 176.117 0.016 0.000 1.019 203 I CA 0.035 61.351 61.300 0.026 0.000 1.302 203 I CB 0.426 38.438 38.000 0.020 0.000 1.401 203 I HN 0.358 nan 8.210 nan 0.000 0.485 204 I N 8.810 129.391 120.570 0.018 0.000 2.420 204 I HA 0.317 4.518 4.170 0.052 0.000 0.282 204 I C -2.381 173.734 176.117 -0.003 0.000 1.019 204 I CA -2.019 59.282 61.300 0.001 0.000 1.130 204 I CB 1.599 39.596 38.000 -0.005 0.000 1.262 204 I HN 0.235 nan 8.210 nan 0.000 0.454 205 P HA 0.189 nan 4.420 nan 0.000 0.271 205 P C -0.391 176.896 177.300 -0.023 0.000 1.216 205 P CA 0.040 63.135 63.100 -0.009 0.000 0.776 205 P CB 1.017 32.713 31.700 -0.007 0.000 0.881 206 T N 0.079 114.619 114.554 -0.023 0.000 2.840 206 T HA 0.485 4.866 4.350 0.052 0.000 0.317 206 T C -0.791 173.891 174.700 -0.029 0.000 1.401 206 T CA -0.517 61.560 62.100 -0.037 0.000 1.028 206 T CB 0.628 69.460 68.868 -0.059 0.000 1.317 206 T HN 0.441 nan 8.240 nan 0.000 0.495 207 T N 0.564 115.101 114.554 -0.028 0.000 2.868 207 T HA 0.631 5.012 4.350 0.052 0.000 0.292 207 T C 0.108 174.792 174.700 -0.027 0.000 1.028 207 T CA -0.457 61.631 62.100 -0.021 0.000 1.059 207 T CB 1.318 70.178 68.868 -0.014 0.000 0.991 207 T HN 0.676 nan 8.240 nan 0.000 0.531 208 T N -0.606 113.935 114.554 -0.021 0.000 2.916 208 T HA 0.615 4.996 4.350 0.052 0.000 0.305 208 T C 0.809 175.497 174.700 -0.020 0.000 1.119 208 T CA -0.172 61.913 62.100 -0.025 0.000 1.008 208 T CB 1.275 70.132 68.868 -0.019 0.000 1.129 208 T HN 0.906 nan 8.240 nan 0.000 0.480 209 G N 1.085 109.872 108.800 -0.022 0.000 3.159 209 G HA2 0.430 4.421 3.960 0.052 0.000 0.232 209 G HA3 0.430 4.421 3.960 0.052 0.000 0.232 209 G C 1.399 176.284 174.900 -0.026 0.000 1.116 209 G CA 0.573 45.661 45.100 -0.021 0.000 0.767 209 G HN 0.890 nan 8.290 nan 0.000 0.547 210 A N 1.033 123.836 122.820 -0.028 0.000 1.972 210 A HA 0.300 4.652 4.320 0.052 0.000 0.219 210 A C 2.637 180.190 177.584 -0.052 0.000 1.169 210 A CA 2.090 54.105 52.037 -0.037 0.000 0.635 210 A CB -0.358 18.622 19.000 -0.033 0.000 0.810 210 A HN 0.613 nan 8.150 nan 0.000 0.446 211 A N -0.335 122.457 122.820 -0.047 0.000 1.898 211 A HA -0.033 4.318 4.320 0.052 0.000 0.214 211 A C 2.089 179.637 177.584 -0.060 0.000 1.183 211 A CA 1.491 53.493 52.037 -0.059 0.000 0.622 211 A CB -0.310 18.664 19.000 -0.045 0.000 0.824 211 A HN 0.488 nan 8.150 nan 0.000 0.444 212 K N -0.130 120.243 120.400 -0.045 0.000 2.097 212 K HA -0.008 4.343 4.320 0.052 0.000 0.205 212 K C 2.106 178.678 176.600 -0.046 0.000 1.050 212 K CA 0.999 57.261 56.287 -0.042 0.000 0.938 212 K CB -0.264 32.218 32.500 -0.030 0.000 0.718 212 K HN 0.415 nan 8.250 nan 0.000 0.442 213 A N 0.990 123.784 122.820 -0.044 0.000 2.121 213 A HA -0.079 4.272 4.320 0.052 0.000 0.218 213 A C 2.188 179.739 177.584 -0.054 0.000 1.154 213 A CA 0.913 52.925 52.037 -0.041 0.000 0.679 213 A CB -0.435 18.546 19.000 -0.031 0.000 0.795 213 A HN 0.061 nan 8.150 nan 0.000 0.458 214 V N -0.225 119.645 119.914 -0.073 0.000 2.469 214 V HA -0.287 3.864 4.120 0.052 0.000 0.251 214 V C 2.988 179.031 176.094 -0.086 0.000 1.064 214 V CA 1.799 64.042 62.300 -0.094 0.000 1.066 214 V CB -0.992 30.756 31.823 -0.125 0.000 0.667 214 V HN 0.625 nan 8.190 nan 0.000 0.461 215 A N -0.387 122.387 122.820 -0.076 0.000 2.024 215 A HA -0.160 4.192 4.320 0.052 0.000 0.220 215 A C 2.149 179.701 177.584 -0.054 0.000 1.164 215 A CA 1.568 53.564 52.037 -0.069 0.000 0.643 215 A CB -0.475 18.489 19.000 -0.060 0.000 0.806 215 A HN 0.553 nan 8.150 nan 0.000 0.451 216 L N -0.479 120.716 121.223 -0.047 0.000 2.141 216 L HA -0.126 4.245 4.340 0.052 0.000 0.209 216 L C 2.335 179.180 176.870 -0.042 0.000 1.094 216 L CA 1.499 56.316 54.840 -0.039 0.000 0.763 216 L CB -0.360 41.679 42.059 -0.033 0.000 0.908 216 L HN 0.475 nan 8.230 nan 0.000 0.437 217 V N -4.379 115.504 119.914 -0.052 0.000 3.621 217 V HA 0.221 4.373 4.120 0.052 0.000 0.263 217 V C 0.782 176.844 176.094 -0.054 0.000 1.272 217 V CA -0.026 62.243 62.300 -0.052 0.000 1.080 217 V CB 0.359 32.147 31.823 -0.058 0.000 0.816 217 V HN 0.183 nan 8.190 nan 0.000 0.451 218 L N 1.277 122.461 121.223 -0.065 0.000 2.481 218 L HA 0.454 4.826 4.340 0.052 0.000 0.255 218 L C -1.993 174.827 176.870 -0.082 0.000 1.192 218 L CA -1.374 53.422 54.840 -0.074 0.000 0.924 218 L CB 2.077 44.078 42.059 -0.098 0.000 1.179 218 L HN 0.003 nan 8.230 nan 0.000 0.491 219 P HA -0.199 nan 4.420 nan 0.000 0.216 219 P C 0.896 178.159 177.300 -0.062 0.000 1.150 219 P CA 1.278 64.350 63.100 -0.047 0.000 0.843 219 P CB 0.310 31.995 31.700 -0.025 0.000 0.787 220 E N -0.526 119.632 120.200 -0.070 0.000 2.331 220 E HA -0.129 4.252 4.350 0.052 0.000 0.199 220 E C 1.413 177.903 176.600 -0.184 0.000 1.008 220 E CA 0.836 57.184 56.400 -0.087 0.000 0.843 220 E CB -1.080 28.602 29.700 -0.031 0.000 0.761 220 E HN 0.335 nan 8.360 nan 0.000 0.507 221 L N 0.264 121.358 121.223 -0.214 0.000 2.640 221 L HA 0.183 4.555 4.340 0.052 0.000 0.230 221 L C 0.818 177.614 176.870 -0.125 0.000 1.123 221 L CA -0.500 54.208 54.840 -0.221 0.000 0.900 221 L CB -0.151 41.751 42.059 -0.263 0.000 1.146 221 L HN -0.050 nan 8.230 nan 0.000 0.484 222 K N 1.467 121.812 120.400 -0.092 0.000 2.524 222 K HA 0.096 4.448 4.320 0.052 0.000 0.279 222 K C 1.290 177.858 176.600 -0.052 0.000 0.993 222 K CA 1.099 57.349 56.287 -0.061 0.000 1.030 222 K CB 0.272 32.747 32.500 -0.042 0.000 0.891 222 K HN 0.208 nan 8.250 nan 0.000 0.488 223 G N 3.302 112.076 108.800 -0.043 0.000 2.187 223 G HA2 -0.331 3.660 3.960 0.052 0.000 0.261 223 G HA3 -0.331 3.660 3.960 0.052 0.000 0.261 223 G C 0.522 175.402 174.900 -0.033 0.000 1.000 223 G CA 0.969 46.050 45.100 -0.033 0.000 0.718 223 G HN 0.744 nan 8.290 nan 0.000 0.519 224 K N -1.108 119.264 120.400 -0.047 0.000 2.367 224 K HA 0.420 4.771 4.320 0.052 0.000 0.195 224 K C 0.786 177.362 176.600 -0.040 0.000 1.060 224 K CA 0.281 56.542 56.287 -0.043 0.000 1.022 224 K CB 0.432 32.894 32.500 -0.063 0.000 0.894 224 K HN 0.426 nan 8.250 nan 0.000 0.540 225 L N 0.453 121.647 121.223 -0.048 0.000 2.370 225 L HA 0.472 4.843 4.340 0.052 0.000 0.266 225 L C -0.689 176.160 176.870 -0.035 0.000 1.002 225 L CA -1.164 53.650 54.840 -0.043 0.000 0.818 225 L CB 1.630 43.652 42.059 -0.062 0.000 1.325 225 L HN -0.110 nan 8.230 nan 0.000 0.418 226 N N -0.079 118.606 118.700 -0.026 0.000 2.647 226 N HA 0.877 5.648 4.740 0.052 0.000 0.266 226 N C -1.047 174.454 175.510 -0.016 0.000 1.373 226 N CA -0.049 52.989 53.050 -0.020 0.000 0.807 226 N CB 2.868 41.346 38.487 -0.015 0.000 1.513 226 N HN 0.857 nan 8.380 nan 0.000 0.505 227 G N -0.487 108.306 108.800 -0.012 0.000 2.441 227 G HA2 0.539 4.530 3.960 0.052 0.000 0.294 227 G HA3 0.539 4.530 3.960 0.052 0.000 0.294 227 G C -1.461 173.437 174.900 -0.004 0.000 1.393 227 G CA -0.463 44.633 45.100 -0.006 0.000 0.796 227 G HN 0.678 nan 8.290 nan 0.000 0.494 228 M N -1.136 118.466 119.600 0.003 0.000 2.779 228 M HA 0.931 5.443 4.480 0.052 0.000 0.277 228 M C -0.683 175.624 176.300 0.013 0.000 1.284 228 M CA -1.136 54.165 55.300 0.002 0.000 0.801 228 M CB 1.881 34.481 32.600 0.001 0.000 1.712 228 M HN 1.554 nan 8.290 nan 0.000 0.453 229 A N 1.117 123.942 122.820 0.009 0.000 2.423 229 A HA 0.934 5.285 4.320 0.052 0.000 0.304 229 A C -1.276 176.322 177.584 0.023 0.000 1.104 229 A CA -0.906 51.146 52.037 0.025 0.000 0.757 229 A CB 2.111 21.109 19.000 -0.003 0.000 1.313 229 A HN 0.937 nan 8.150 nan 0.000 0.423 230 M N 2.485 122.113 119.600 0.048 0.000 2.067 230 M HA 0.320 4.831 4.480 0.052 0.000 0.286 230 M C -0.696 175.645 176.300 0.070 0.000 0.922 230 M CA -0.541 54.783 55.300 0.041 0.000 0.937 230 M CB 1.539 34.157 32.600 0.030 0.000 1.550 230 M HN 0.607 nan 8.290 nan 0.000 0.433 231 R N 2.349 122.887 120.500 0.062 0.000 2.340 231 R HA 0.582 4.954 4.340 0.052 0.000 0.300 231 R C -0.393 175.962 176.300 0.091 0.000 1.069 231 R CA -0.235 55.923 56.100 0.097 0.000 0.984 231 R CB 0.867 31.216 30.300 0.081 0.000 1.003 231 R HN 0.608 nan 8.270 nan 0.000 0.459 232 V N 0.241 120.216 119.914 0.101 0.000 3.141 232 V HA 0.540 4.692 4.120 0.052 0.000 0.312 232 V C -2.439 173.731 176.094 0.127 0.000 1.157 232 V CA -2.668 59.685 62.300 0.088 0.000 1.041 232 V CB 2.443 34.294 31.823 0.045 0.000 1.071 232 V HN 0.434 nan 8.190 nan 0.000 0.441 233 P HA 0.171 nan 4.420 nan 0.000 0.246 233 P C -0.163 177.176 177.300 0.065 0.000 1.675 233 P CA 0.652 63.879 63.100 0.211 0.000 0.908 233 P CB -0.929 30.861 31.700 0.150 0.000 1.890 234 T N -3.855 110.594 114.554 -0.174 0.000 2.893 234 T HA 0.466 4.848 4.350 0.052 0.000 0.291 234 T C -2.383 171.824 174.700 -0.822 0.000 1.028 234 T CA -2.429 59.483 62.100 -0.313 0.000 0.995 234 T CB 2.579 71.343 68.868 -0.173 0.000 1.051 234 T HN -0.182 nan 8.240 nan 0.000 0.470 235 P HA 0.190 nan 4.420 nan 0.000 0.245 235 P C -0.143 176.927 177.300 -0.383 0.000 1.203 235 P CA 0.329 63.002 63.100 -0.711 0.000 0.792 235 P CB 0.111 31.651 31.700 -0.267 0.000 0.997 236 N N -1.279 117.245 118.700 -0.294 0.000 2.935 236 N HA 0.334 5.106 4.740 0.052 0.000 0.248 236 N C -1.955 173.442 175.510 -0.189 0.000 1.276 236 N CA -0.286 52.647 53.050 -0.196 0.000 0.906 236 N CB 1.174 39.581 38.487 -0.134 0.000 1.564 236 N HN -0.277 nan 8.380 nan 0.000 0.500 237 V N 0.326 120.116 119.914 -0.206 0.000 3.231 237 V HA -0.038 4.114 4.120 0.052 0.000 0.466 237 V C -0.743 175.156 176.094 -0.324 0.000 0.682 237 V CA 0.027 62.208 62.300 -0.198 0.000 2.006 237 V CB -1.274 30.515 31.823 -0.057 0.000 2.469 237 V HN 0.812 nan 8.190 nan 0.000 0.497 238 S N 2.122 117.493 115.700 -0.549 0.000 2.697 238 S HA 0.939 5.441 4.470 0.052 0.000 0.289 238 S C -0.677 173.667 174.600 -0.426 0.000 1.149 238 S CA -0.329 57.461 58.200 -0.683 0.000 0.850 238 S CB 2.581 64.955 63.200 -1.376 0.000 1.151 238 S HN 1.709 nan 8.310 nan 0.000 0.491 239 V N 1.414 121.209 119.914 -0.200 0.000 2.851 239 V HA 0.594 4.746 4.120 0.052 0.000 0.307 239 V C -1.474 174.664 176.094 0.074 0.000 1.129 239 V CA -0.475 61.755 62.300 -0.117 0.000 0.932 239 V CB 1.901 33.347 31.823 -0.629 0.000 1.024 239 V HN 0.691 nan 8.190 nan 0.000 0.426 240 V N 5.144 125.128 119.914 0.116 0.000 2.439 240 V HA 0.476 4.628 4.120 0.052 0.000 0.282 240 V C -0.439 175.644 176.094 -0.019 0.000 1.039 240 V CA -0.275 62.082 62.300 0.095 0.000 0.913 240 V CB 1.713 33.626 31.823 0.149 0.000 0.983 240 V HN 0.945 nan 8.190 nan 0.000 0.460 241 D N 4.652 125.052 120.400 -0.000 0.000 2.453 241 D HA 0.419 5.090 4.640 0.052 0.000 0.238 241 D C -1.016 175.307 176.300 0.039 0.000 1.088 241 D CA -0.357 53.627 54.000 -0.026 0.000 0.854 241 D CB 1.476 42.247 40.800 -0.048 0.000 1.076 241 D HN 0.343 nan 8.370 nan 0.000 0.533 242 L N 4.410 125.682 121.223 0.083 0.000 2.322 242 L HA 0.605 4.976 4.340 0.052 0.000 0.281 242 L C -1.479 175.435 176.870 0.073 0.000 1.014 242 L CA -0.687 54.220 54.840 0.112 0.000 0.815 242 L CB 1.884 44.092 42.059 0.249 0.000 1.247 242 L HN 0.192 nan 8.230 nan 0.000 0.421 243 V N 5.237 125.179 119.914 0.048 0.000 2.384 243 V HA 0.888 5.039 4.120 0.052 0.000 0.287 243 V C 0.022 176.140 176.094 0.038 0.000 1.020 243 V CA -0.096 62.223 62.300 0.032 0.000 0.850 243 V CB 1.026 32.858 31.823 0.015 0.000 0.987 243 V HN 1.007 nan 8.190 nan 0.000 0.436 244 A N 4.258 127.106 122.820 0.045 0.000 2.435 244 A HA 0.844 5.195 4.320 0.052 0.000 0.304 244 A C -0.683 176.925 177.584 0.040 0.000 1.064 244 A CA -0.682 51.385 52.037 0.050 0.000 0.727 244 A CB 1.597 20.645 19.000 0.081 0.000 1.284 244 A HN 0.608 nan 8.150 nan 0.000 0.415 245 E N 1.135 121.360 120.200 0.040 0.000 2.174 245 E HA 0.454 4.835 4.350 0.052 0.000 0.282 245 E C -1.068 175.565 176.600 0.055 0.000 0.992 245 E CA -0.368 56.053 56.400 0.035 0.000 0.803 245 E CB 1.446 31.164 29.700 0.030 0.000 1.090 245 E HN 0.426 nan 8.360 nan 0.000 0.396 246 L N 2.412 123.666 121.223 0.052 0.000 2.358 246 L HA 0.222 4.593 4.340 0.052 0.000 0.268 246 L C 1.691 178.602 176.870 0.067 0.000 1.032 246 L CA -0.018 54.872 54.840 0.082 0.000 0.805 246 L CB 0.668 42.774 42.059 0.077 0.000 1.253 246 L HN 0.509 nan 8.230 nan 0.000 0.452 247 E N 0.341 120.593 120.200 0.086 0.000 2.086 247 E HA -0.005 4.376 4.350 0.052 0.000 0.190 247 E C -0.161 176.473 176.600 0.055 0.000 0.975 247 E CA 0.600 57.035 56.400 0.059 0.000 0.813 247 E CB 0.211 29.939 29.700 0.046 0.000 0.768 247 E HN 0.452 nan 8.360 nan 0.000 0.457 248 K N 1.392 121.844 120.400 0.087 0.000 2.098 248 K HA 0.223 4.574 4.320 0.052 0.000 0.257 248 K C 0.129 176.747 176.600 0.030 0.000 0.999 248 K CA -0.289 56.045 56.287 0.079 0.000 0.924 248 K CB 1.112 33.708 32.500 0.160 0.000 1.028 248 K HN -0.071 nan 8.250 nan 0.000 0.466 249 E N 1.701 121.906 120.200 0.008 0.000 2.259 249 E HA 0.185 4.567 4.350 0.052 0.000 0.281 249 E C -0.517 176.037 176.600 -0.077 0.000 1.027 249 E CA -0.357 56.024 56.400 -0.031 0.000 0.838 249 E CB 1.310 30.999 29.700 -0.018 0.000 1.066 249 E HN 0.368 nan 8.360 nan 0.000 0.401 250 V N -0.131 119.697 119.914 -0.144 0.000 3.156 250 V HA 0.712 4.863 4.120 0.052 0.000 0.311 250 V C -0.145 175.855 176.094 -0.157 0.000 1.208 250 V CA -0.914 61.248 62.300 -0.231 0.000 1.063 250 V CB 1.661 33.170 31.823 -0.523 0.000 1.098 250 V HN 0.756 nan 8.190 nan 0.000 0.452 251 T N -2.724 111.737 114.554 -0.154 0.000 2.916 251 T HA 0.591 4.972 4.350 0.052 0.000 0.292 251 T C 0.722 175.362 174.700 -0.101 0.000 1.055 251 T CA -0.041 62.001 62.100 -0.096 0.000 1.009 251 T CB 1.566 70.401 68.868 -0.055 0.000 1.118 251 T HN 0.675 nan 8.240 nan 0.000 0.497 252 V N 1.554 121.431 119.914 -0.062 0.000 2.332 252 V HA -0.163 3.988 4.120 0.052 0.000 0.248 252 V C 2.590 178.674 176.094 -0.017 0.000 1.055 252 V CA 2.316 64.592 62.300 -0.041 0.000 1.038 252 V CB -1.083 30.729 31.823 -0.020 0.000 0.651 252 V HN 0.936 nan 8.190 nan 0.000 0.450 253 E N 0.034 120.228 120.200 -0.011 0.000 2.110 253 E HA -0.205 4.177 4.350 0.052 0.000 0.193 253 E C 2.156 178.764 176.600 0.014 0.000 0.988 253 E CA 1.363 57.771 56.400 0.012 0.000 0.804 253 E CB -0.269 29.438 29.700 0.010 0.000 0.745 253 E HN 0.668 nan 8.360 nan 0.000 0.458 254 E N 0.225 120.418 120.200 -0.013 0.000 2.047 254 E HA -0.138 4.244 4.350 0.052 0.000 0.191 254 E C 2.151 178.780 176.600 0.048 0.000 0.987 254 E CA 1.252 57.657 56.400 0.008 0.000 0.799 254 E CB -0.025 29.638 29.700 -0.061 0.000 0.752 254 E HN 0.071 nan 8.360 nan 0.000 0.449 255 V N 1.874 121.739 119.914 -0.081 0.000 2.255 255 V HA -0.320 3.831 4.120 0.052 0.000 0.247 255 V C 1.790 177.950 176.094 0.111 0.000 1.051 255 V CA 2.215 64.502 62.300 -0.021 0.000 1.018 255 V CB -0.737 31.023 31.823 -0.105 0.000 0.641 255 V HN 0.292 nan 8.190 nan 0.000 0.445 256 N N 0.186 118.942 118.700 0.094 0.000 2.223 256 N HA -0.148 4.623 4.740 0.052 0.000 0.185 256 N C 1.877 177.404 175.510 0.027 0.000 1.016 256 N CA 1.125 54.275 53.050 0.166 0.000 0.863 256 N CB -0.290 38.352 38.487 0.258 0.000 0.983 256 N HN 0.512 nan 8.380 nan 0.000 0.429 257 A N 1.209 124.041 122.820 0.020 0.000 1.898 257 A HA 0.009 4.361 4.320 0.052 0.000 0.216 257 A C 2.342 179.904 177.584 -0.036 0.000 1.181 257 A CA 1.566 53.578 52.037 -0.042 0.000 0.620 257 A CB -0.775 18.229 19.000 0.006 0.000 0.819 257 A HN 0.335 nan 8.150 nan 0.000 0.442 258 A N -0.272 122.594 122.820 0.076 0.000 1.933 258 A HA -0.042 4.310 4.320 0.052 0.000 0.218 258 A C 2.172 179.774 177.584 0.029 0.000 1.175 258 A CA 1.508 53.592 52.037 0.078 0.000 0.628 258 A CB -0.564 18.553 19.000 0.194 0.000 0.814 258 A HN 0.474 nan 8.150 nan 0.000 0.444 259 L N -0.835 120.417 121.223 0.048 0.000 2.056 259 L HA -0.157 4.215 4.340 0.052 0.000 0.207 259 L C 2.652 179.473 176.870 -0.083 0.000 1.078 259 L CA 1.822 56.695 54.840 0.055 0.000 0.749 259 L CB -0.385 41.773 42.059 0.164 0.000 0.901 259 L HN 0.436 nan 8.230 nan 0.000 0.433 260 K N 0.369 120.531 120.400 -0.397 0.000 2.097 260 K HA -0.167 4.184 4.320 0.052 0.000 0.205 260 K C 2.139 178.592 176.600 -0.246 0.000 1.050 260 K CA 1.200 57.109 56.287 -0.629 0.000 0.938 260 K CB -0.031 31.849 32.500 -1.033 0.000 0.718 260 K HN 0.255 nan 8.250 nan 0.000 0.442 261 A N 1.265 123.985 122.820 -0.167 0.000 1.883 261 A HA -0.151 4.200 4.320 0.052 0.000 0.217 261 A C 2.348 179.902 177.584 -0.050 0.000 1.186 261 A CA 2.059 54.044 52.037 -0.087 0.000 0.624 261 A CB -0.893 18.070 19.000 -0.061 0.000 0.822 261 A HN 0.475 nan 8.150 nan 0.000 0.444 262 A N -0.359 122.441 122.820 -0.033 0.000 1.933 262 A HA 0.174 4.526 4.320 0.052 0.000 0.218 262 A C 2.456 180.047 177.584 0.012 0.000 1.175 262 A CA 2.043 54.078 52.037 -0.003 0.000 0.628 262 A CB -0.924 18.087 19.000 0.018 0.000 0.814 262 A HN 1.112 nan 8.150 nan 0.000 0.444 263 A N -0.674 122.157 122.820 0.018 0.000 2.015 263 A HA -0.089 4.262 4.320 0.052 0.000 0.219 263 A C 1.852 179.453 177.584 0.029 0.000 1.163 263 A CA 1.572 53.638 52.037 0.048 0.000 0.646 263 A CB -0.309 18.749 19.000 0.098 0.000 0.806 263 A HN 0.618 nan 8.150 nan 0.000 0.448 264 E N -1.136 119.064 120.200 0.000 0.000 2.400 264 E HA 0.149 4.530 4.350 0.052 0.000 0.195 264 E C 1.511 178.111 176.600 -0.001 0.000 1.012 264 E CA 0.268 56.668 56.400 -0.001 0.000 0.875 264 E CB 0.233 29.921 29.700 -0.020 0.000 0.859 264 E HN 0.579 nan 8.360 nan 0.000 0.498 265 G N 1.137 109.935 108.800 -0.004 0.000 3.198 265 G HA2 -0.093 3.899 3.960 0.052 0.000 0.203 265 G HA3 -0.093 3.899 3.960 0.052 0.000 0.203 265 G C 1.008 175.909 174.900 0.001 0.000 1.950 265 G CA 0.203 45.301 45.100 -0.004 0.000 0.798 265 G HN 0.186 nan 8.290 nan 0.000 0.720 266 E N 0.482 120.681 120.200 -0.002 0.000 2.065 266 E HA -0.189 4.192 4.350 0.052 0.000 0.201 266 E C 2.118 178.719 176.600 0.003 0.000 1.016 266 E CA 1.310 57.709 56.400 -0.001 0.000 0.818 266 E CB -0.556 29.140 29.700 -0.006 0.000 0.749 266 E HN 0.354 nan 8.360 nan 0.000 0.453 267 L N 1.197 122.426 121.223 0.010 0.000 2.629 267 L HA 0.156 4.528 4.340 0.052 0.000 0.230 267 L C 1.180 178.065 176.870 0.025 0.000 1.151 267 L CA -0.299 54.552 54.840 0.018 0.000 0.924 267 L CB -0.155 41.923 42.059 0.033 0.000 1.137 267 L HN 0.038 nan 8.230 nan 0.000 0.457 268 K N 0.810 121.223 120.400 0.021 0.000 2.524 268 K HA 0.097 4.448 4.320 0.052 0.000 0.279 268 K C 1.270 177.884 176.600 0.023 0.000 0.993 268 K CA 1.067 57.369 56.287 0.025 0.000 1.030 268 K CB 0.307 32.819 32.500 0.019 0.000 0.891 268 K HN 0.242 nan 8.250 nan 0.000 0.488 269 G N 3.275 112.092 108.800 0.029 0.000 2.225 269 G HA2 -0.271 3.720 3.960 0.052 0.000 0.254 269 G HA3 -0.271 3.720 3.960 0.052 0.000 0.254 269 G C 0.549 175.464 174.900 0.026 0.000 0.988 269 G CA 0.449 45.563 45.100 0.023 0.000 0.625 269 G HN 0.595 nan 8.290 nan 0.000 0.527 270 I N -0.794 119.795 120.570 0.032 0.000 3.518 270 I HA 0.485 4.686 4.170 0.052 0.000 0.260 270 I C 0.725 176.880 176.117 0.064 0.000 1.148 270 I CA 0.152 61.473 61.300 0.035 0.000 1.440 270 I CB 0.240 38.248 38.000 0.013 0.000 1.485 270 I HN 0.186 nan 8.210 nan 0.000 0.456 271 L N 1.058 122.325 121.223 0.073 0.000 2.295 271 L HA 0.809 5.180 4.340 0.052 0.000 0.285 271 L C -0.326 176.611 176.870 0.111 0.000 1.035 271 L CA -0.301 54.603 54.840 0.107 0.000 0.806 271 L CB 0.998 43.129 42.059 0.121 0.000 1.214 271 L HN 0.149 nan 8.230 nan 0.000 0.426 272 A N 4.120 127.020 122.820 0.133 0.000 2.386 272 A HA 0.710 5.061 4.320 0.052 0.000 0.308 272 A C -1.989 175.723 177.584 0.214 0.000 1.128 272 A CA -0.467 51.665 52.037 0.158 0.000 0.789 272 A CB 1.141 20.227 19.000 0.145 0.000 1.325 272 A HN 0.701 nan 8.150 nan 0.000 0.437 273 Y N 0.459 120.799 120.300 0.067 0.000 2.406 273 Y HA 0.613 5.196 4.550 0.054 0.000 0.340 273 Y C -0.253 175.696 175.900 0.081 0.000 0.975 273 Y CA -0.287 57.849 58.100 0.060 0.000 1.056 273 Y CB 2.045 40.530 38.460 0.042 0.000 1.210 273 Y HN 0.765 nan 8.280 nan 0.000 0.448 274 S N 4.207 119.705 115.700 -0.337 0.000 2.538 274 S HA 0.396 4.897 4.470 0.052 0.000 0.288 274 S C -0.434 173.952 174.600 -0.356 0.000 1.108 274 S CA -0.591 57.493 58.200 -0.193 0.000 0.971 274 S CB 1.235 64.462 63.200 0.045 0.000 1.041 274 S HN 0.868 nan 8.310 nan 0.000 0.483 275 E N 1.978 122.059 120.200 -0.198 0.000 2.476 275 E HA 0.147 4.529 4.350 0.052 0.000 0.196 275 E C -0.306 176.267 176.600 -0.044 0.000 1.029 275 E CA -0.034 56.292 56.400 -0.123 0.000 0.896 275 E CB 0.466 30.151 29.700 -0.025 0.000 1.012 275 E HN 0.611 nan 8.360 nan 0.000 0.475 276 E N 2.155 122.339 120.200 -0.028 0.000 2.242 276 E HA 0.175 4.557 4.350 0.052 0.000 0.275 276 E C -2.241 174.367 176.600 0.013 0.000 1.002 276 E CA -2.118 54.273 56.400 -0.014 0.000 0.841 276 E CB 1.213 30.891 29.700 -0.036 0.000 1.109 276 E HN -0.054 nan 8.360 nan 0.000 0.394 277 P HA 0.199 nan 4.420 nan 0.000 0.231 277 P C -0.304 177.014 177.300 0.031 0.000 1.811 277 P CA 0.118 63.242 63.100 0.039 0.000 1.051 277 P CB -0.045 31.667 31.700 0.021 0.000 1.951 278 L N 2.011 123.261 121.223 0.045 0.000 2.448 278 L HA 0.616 4.987 4.340 0.052 0.000 0.258 278 L C 1.072 177.922 176.870 -0.032 0.000 1.104 278 L CA -1.120 53.679 54.840 -0.068 0.000 0.800 278 L CB 1.328 43.256 42.059 -0.219 0.000 1.241 278 L HN 0.067 nan 8.230 nan 0.000 0.472 279 V N -3.017 116.781 119.914 -0.193 0.000 3.155 279 V HA 0.396 4.548 4.120 0.052 0.000 0.313 279 V C 0.835 176.674 176.094 -0.425 0.000 1.162 279 V CA 0.019 62.236 62.300 -0.138 0.000 1.048 279 V CB 1.464 33.271 31.823 -0.026 0.000 1.092 279 V HN 0.898 nan 8.190 nan 0.000 0.447 280 S N 0.475 116.025 115.700 -0.250 0.000 2.365 280 S HA -0.202 4.300 4.470 0.052 0.000 0.225 280 S C 1.802 176.290 174.600 -0.187 0.000 1.039 280 S CA 1.645 59.713 58.200 -0.220 0.000 1.033 280 S CB -0.735 62.529 63.200 0.106 0.000 0.887 280 S HN 0.809 nan 8.310 nan 0.000 0.447 281 R N 1.690 122.098 120.500 -0.153 0.000 2.139 281 R HA -0.070 4.301 4.340 0.052 0.000 0.243 281 R C 1.639 177.815 176.300 -0.206 0.000 1.145 281 R CA 1.517 57.528 56.100 -0.148 0.000 0.976 281 R CB -1.061 29.168 30.300 -0.119 0.000 0.866 281 R HN 0.619 nan 8.270 nan 0.000 0.449 282 D N -0.567 119.641 120.400 -0.320 0.000 2.264 282 D HA -0.146 4.526 4.640 0.052 0.000 0.208 282 D C 1.132 177.060 176.300 -0.619 0.000 0.966 282 D CA 1.038 54.753 54.000 -0.474 0.000 0.864 282 D CB -0.080 40.349 40.800 -0.619 0.000 0.933 282 D HN 0.312 nan 8.370 nan 0.000 0.499 283 Y N 0.225 120.324 120.300 -0.336 0.000 2.466 283 Y HA 0.098 4.677 4.550 0.048 0.000 0.272 283 Y C 0.700 176.523 175.900 -0.127 0.000 1.169 283 Y CA -0.619 57.334 58.100 -0.245 0.000 1.285 283 Y CB -0.188 38.072 38.460 -0.333 0.000 1.078 283 Y HN -0.205 nan 8.280 nan 0.000 0.523 284 N N 0.720 119.400 118.700 -0.033 0.000 2.447 284 N HA 0.250 5.021 4.740 0.052 0.000 0.263 284 N C 1.074 176.612 175.510 0.048 0.000 1.226 284 N CA 1.576 54.630 53.050 0.007 0.000 0.906 284 N CB 0.463 38.910 38.487 -0.065 0.000 1.060 284 N HN 0.489 nan 8.380 nan 0.000 0.468 285 G N 1.434 110.317 108.800 0.138 0.000 2.213 285 G HA2 -0.259 3.732 3.960 0.052 0.000 0.236 285 G HA3 -0.259 3.732 3.960 0.052 0.000 0.236 285 G C 0.209 175.117 174.900 0.014 0.000 0.991 285 G CA 0.262 45.417 45.100 0.092 0.000 0.629 285 G HN 0.825 nan 8.290 nan 0.000 0.517 286 S N 1.131 116.852 115.700 0.036 0.000 2.515 286 S HA 0.428 4.929 4.470 0.052 0.000 0.285 286 S C 1.796 176.386 174.600 -0.017 0.000 1.265 286 S CA 1.292 59.515 58.200 0.039 0.000 1.079 286 S CB 0.763 64.068 63.200 0.174 0.000 0.877 286 S HN 1.220 nan 8.310 nan 0.000 0.493 287 T N 2.098 116.578 114.554 -0.123 0.000 3.081 287 T HA 0.160 4.541 4.350 0.052 0.000 0.250 287 T C 0.738 175.381 174.700 -0.095 0.000 1.100 287 T CA 0.322 62.255 62.100 -0.279 0.000 1.038 287 T CB -0.589 67.893 68.868 -0.643 0.000 0.962 287 T HN 0.544 nan 8.240 nan 0.000 0.516 288 V N -0.528 119.387 119.914 0.003 0.000 3.214 288 V HA 0.524 4.675 4.120 0.052 0.000 0.306 288 V C 1.309 177.460 176.094 0.094 0.000 1.078 288 V CA -0.424 61.906 62.300 0.050 0.000 1.077 288 V CB 1.037 32.904 31.823 0.074 0.000 1.121 288 V HN 0.181 nan 8.190 nan 0.000 0.468 289 S N 0.390 116.145 115.700 0.092 0.000 2.446 289 S HA 0.126 4.628 4.470 0.052 0.000 0.225 289 S C 0.848 175.529 174.600 0.135 0.000 1.016 289 S CA 1.072 59.337 58.200 0.110 0.000 0.943 289 S CB -0.037 63.200 63.200 0.061 0.000 0.786 289 S HN 0.993 nan 8.310 nan 0.000 0.508 290 S N 0.287 116.068 115.700 0.135 0.000 2.562 290 S HA 0.479 4.980 4.470 0.052 0.000 0.274 290 S C -1.430 173.245 174.600 0.124 0.000 1.160 290 S CA -0.534 57.755 58.200 0.148 0.000 0.933 290 S CB 1.669 64.982 63.200 0.189 0.000 1.100 290 S HN 0.054 nan 8.310 nan 0.000 0.468 291 T N 5.263 119.871 114.554 0.090 0.000 2.864 291 T HA 0.410 4.791 4.350 0.052 0.000 0.299 291 T C -0.283 174.422 174.700 0.009 0.000 1.011 291 T CA -0.497 61.653 62.100 0.083 0.000 0.975 291 T CB 0.376 69.308 68.868 0.107 0.000 0.962 291 T HN 0.525 nan 8.240 nan 0.000 0.448 292 I N 2.957 123.513 120.570 -0.024 0.000 2.618 292 I HA 0.083 4.285 4.170 0.052 0.000 0.284 292 I C 0.838 176.874 176.117 -0.136 0.000 1.146 292 I CA -0.392 60.819 61.300 -0.148 0.000 1.425 292 I CB 0.217 38.184 38.000 -0.054 0.000 1.383 292 I HN 0.699 nan 8.210 nan 0.000 0.562 293 D N 5.235 125.544 120.400 -0.153 0.000 2.453 293 D HA 0.380 5.051 4.640 0.052 0.000 0.223 293 D C 1.164 177.376 176.300 -0.147 0.000 1.183 293 D CA -0.094 53.879 54.000 -0.045 0.000 0.933 293 D CB 0.844 41.619 40.800 -0.043 0.000 1.038 293 D HN 0.630 nan 8.370 nan 0.000 0.513 294 A N 3.818 126.480 122.820 -0.264 0.000 1.948 294 A HA -0.183 4.168 4.320 0.052 0.000 0.220 294 A C 2.063 179.587 177.584 -0.100 0.000 1.177 294 A CA 1.022 52.909 52.037 -0.249 0.000 0.636 294 A CB -0.545 18.156 19.000 -0.498 0.000 0.815 294 A HN 0.704 nan 8.150 nan 0.000 0.449 295 L N -0.365 120.812 121.223 -0.076 0.000 2.191 295 L HA -0.145 4.226 4.340 0.052 0.000 0.212 295 L C 2.294 179.146 176.870 -0.031 0.000 1.103 295 L CA 1.403 56.225 54.840 -0.030 0.000 0.769 295 L CB -0.391 41.664 42.059 -0.007 0.000 0.908 295 L HN 0.302 nan 8.230 nan 0.000 0.438 296 S N -1.552 114.118 115.700 -0.050 0.000 2.558 296 S HA 0.006 4.507 4.470 0.052 0.000 0.217 296 S C 0.881 175.443 174.600 -0.063 0.000 0.975 296 S CA 0.020 58.184 58.200 -0.060 0.000 0.912 296 S CB -0.147 62.995 63.200 -0.096 0.000 0.776 296 S HN 0.361 nan 8.310 nan 0.000 0.526 297 T N 3.201 117.721 114.554 -0.057 0.000 2.928 297 T HA 0.289 4.671 4.350 0.052 0.000 0.305 297 T C -0.291 174.388 174.700 -0.034 0.000 1.035 297 T CA 0.524 62.597 62.100 -0.045 0.000 1.145 297 T CB 0.289 69.146 68.868 -0.019 0.000 0.963 297 T HN 0.329 nan 8.240 nan 0.000 0.545 298 M N 3.064 122.643 119.600 -0.035 0.000 2.365 298 M HA 0.592 5.103 4.480 0.052 0.000 0.287 298 M C -2.167 174.113 176.300 -0.034 0.000 1.154 298 M CA -0.692 54.589 55.300 -0.031 0.000 0.941 298 M CB 1.700 34.282 32.600 -0.030 0.000 1.704 298 M HN 0.386 nan 8.290 nan 0.000 0.479 299 V N 4.944 124.837 119.914 -0.036 0.000 2.823 299 V HA 0.675 4.827 4.120 0.052 0.000 0.312 299 V C -0.918 175.158 176.094 -0.031 0.000 1.072 299 V CA -0.580 61.695 62.300 -0.041 0.000 0.937 299 V CB 2.322 34.109 31.823 -0.060 0.000 1.013 299 V HN 0.827 nan 8.190 nan 0.000 0.430 300 I N 2.325 122.879 120.570 -0.028 0.000 2.533 300 I HA 0.524 4.725 4.170 0.052 0.000 0.290 300 I C -0.024 176.080 176.117 -0.021 0.000 1.056 300 I CA -0.325 60.962 61.300 -0.021 0.000 1.057 300 I CB 1.912 39.903 38.000 -0.015 0.000 1.240 300 I HN 0.590 nan 8.210 nan 0.000 0.423 301 D N 4.560 124.948 120.400 -0.019 0.000 3.012 301 D HA -0.197 4.474 4.640 0.052 0.000 0.222 301 D C 1.331 177.618 176.300 -0.022 0.000 1.167 301 D CA 1.801 55.791 54.000 -0.017 0.000 0.854 301 D CB -0.825 39.968 40.800 -0.012 0.000 1.107 301 D HN 1.161 nan 8.370 nan 0.000 0.421 302 G N -0.634 108.146 108.800 -0.032 0.000 2.270 302 G HA2 -0.426 3.566 3.960 0.052 0.000 0.268 302 G HA3 -0.426 3.566 3.960 0.052 0.000 0.268 302 G C 1.238 176.107 174.900 -0.052 0.000 0.982 302 G CA 1.191 46.264 45.100 -0.045 0.000 0.628 302 G HN 0.441 nan 8.290 nan 0.000 0.544 303 K N -1.128 119.251 120.400 -0.035 0.000 2.474 303 K HA 0.347 4.699 4.320 0.052 0.000 0.204 303 K C 1.005 177.595 176.600 -0.017 0.000 1.220 303 K CA 0.100 56.372 56.287 -0.025 0.000 0.966 303 K CB 0.487 32.983 32.500 -0.007 0.000 1.049 303 K HN 0.518 nan 8.250 nan 0.000 0.554 304 M N 2.064 121.654 119.600 -0.018 0.000 2.129 304 M HA 0.256 4.767 4.480 0.052 0.000 0.348 304 M C -1.172 175.118 176.300 -0.017 0.000 1.116 304 M CA -0.421 54.874 55.300 -0.009 0.000 1.022 304 M CB 1.379 33.976 32.600 -0.005 0.000 1.599 304 M HN -0.214 nan 8.290 nan 0.000 0.449 305 V N 5.385 125.294 119.914 -0.008 0.000 2.864 305 V HA 0.607 4.758 4.120 0.052 0.000 0.314 305 V C -1.318 174.778 176.094 0.004 0.000 1.073 305 V CA -0.701 61.591 62.300 -0.014 0.000 0.956 305 V CB 2.366 34.175 31.823 -0.023 0.000 1.023 305 V HN 0.931 nan 8.190 nan 0.000 0.435 306 K N 4.266 124.661 120.400 -0.009 0.000 2.358 306 K HA 0.763 5.114 4.320 0.052 0.000 0.260 306 K C -1.918 174.665 176.600 -0.028 0.000 0.956 306 K CA -0.498 55.782 56.287 -0.012 0.000 0.834 306 K CB 1.833 34.317 32.500 -0.028 0.000 1.102 306 K HN 0.545 nan 8.250 nan 0.000 0.431 307 V N 4.420 124.318 119.914 -0.027 0.000 2.588 307 V HA 0.418 4.569 4.120 0.052 0.000 0.304 307 V C -0.845 175.130 176.094 -0.198 0.000 1.042 307 V CA -0.931 61.297 62.300 -0.121 0.000 0.877 307 V CB 1.923 33.671 31.823 -0.125 0.000 0.996 307 V HN 0.539 nan 8.190 nan 0.000 0.425 308 V N 3.220 122.958 119.914 -0.292 0.000 2.495 308 V HA 0.743 4.894 4.120 0.052 0.000 0.298 308 V C -0.147 175.664 176.094 -0.472 0.000 1.031 308 V CA -0.241 61.851 62.300 -0.346 0.000 0.871 308 V CB 1.934 33.567 31.823 -0.318 0.000 0.988 308 V HN 0.878 nan 8.190 nan 0.000 0.432 309 S N 3.742 119.169 115.700 -0.455 0.000 2.548 309 S HA 0.649 5.150 4.470 0.052 0.000 0.276 309 S C -1.454 172.986 174.600 -0.267 0.000 1.129 309 S CA -0.591 57.378 58.200 -0.386 0.000 0.931 309 S CB 0.895 63.868 63.200 -0.378 0.000 1.068 309 S HN 0.544 nan 8.310 nan 0.000 0.480 310 W N 3.853 125.030 121.300 -0.204 0.000 2.303 310 W HA 0.598 5.285 4.660 0.045 0.000 0.334 310 W C -0.331 176.195 176.519 0.012 0.000 1.197 310 W CA -0.377 56.808 57.345 -0.267 0.000 1.262 310 W CB 0.678 29.551 29.460 -0.977 0.000 1.153 310 W HN 0.684 nan 8.180 nan 0.000 0.596 311 Y N -0.337 120.020 120.300 0.096 0.000 2.436 311 Y HA 0.221 4.806 4.550 0.059 0.000 0.327 311 Y C -0.957 174.996 175.900 0.089 0.000 1.138 311 Y CA -1.622 56.528 58.100 0.084 0.000 1.042 311 Y CB 0.863 39.374 38.460 0.084 0.000 1.302 311 Y HN 0.287 nan 8.280 nan 0.000 0.439 312 D N 4.424 124.907 120.400 0.138 0.000 2.359 312 D HA -0.014 4.658 4.640 0.052 0.000 0.250 312 D C 0.723 177.096 176.300 0.121 0.000 1.264 312 D CA 0.133 54.179 54.000 0.076 0.000 0.911 312 D CB 0.580 41.459 40.800 0.131 0.000 1.056 312 D HN 0.875 nan 8.370 nan 0.000 0.499 313 N N 3.278 121.975 118.700 -0.005 0.000 2.364 313 N HA -0.197 4.574 4.740 0.052 0.000 0.183 313 N C 0.700 176.320 175.510 0.184 0.000 1.022 313 N CA 0.997 54.121 53.050 0.123 0.000 0.883 313 N CB 0.096 38.557 38.487 -0.043 0.000 0.965 313 N HN 0.554 nan 8.380 nan 0.000 0.438 314 E N 0.131 120.428 120.200 0.160 0.000 2.099 314 E HA 0.028 4.410 4.350 0.052 0.000 0.191 314 E C 1.649 178.350 176.600 0.169 0.000 0.962 314 E CA 1.042 57.547 56.400 0.176 0.000 0.826 314 E CB -0.002 29.810 29.700 0.187 0.000 0.788 314 E HN 0.318 nan 8.360 nan 0.000 0.461 315 T N 0.645 115.280 114.554 0.134 0.000 2.732 315 T HA -0.076 4.305 4.350 0.052 0.000 0.261 315 T C 1.997 176.823 174.700 0.209 0.000 1.040 315 T CA 1.172 63.344 62.100 0.121 0.000 1.145 315 T CB -0.687 68.203 68.868 0.036 0.000 0.866 315 T HN 0.315 nan 8.240 nan 0.000 0.427 316 G N 0.207 109.117 108.800 0.183 0.000 2.459 316 G HA2 -0.277 3.714 3.960 0.052 0.000 0.217 316 G HA3 -0.277 3.714 3.960 0.052 0.000 0.217 316 G C 1.414 176.426 174.900 0.187 0.000 1.183 316 G CA 0.932 46.135 45.100 0.171 0.000 0.776 316 G HN 0.497 nan 8.290 nan 0.000 0.552 317 Y N 2.032 122.416 120.300 0.140 0.000 2.128 317 Y HA -0.176 4.406 4.550 0.053 0.000 0.284 317 Y C 3.202 179.153 175.900 0.085 0.000 1.154 317 Y CA 2.006 60.172 58.100 0.110 0.000 1.149 317 Y CB -0.192 38.343 38.460 0.125 0.000 0.976 317 Y HN 0.241 nan 8.280 nan 0.000 0.505 318 S N -0.895 114.889 115.700 0.139 0.000 2.382 318 S HA -0.197 4.304 4.470 0.052 0.000 0.228 318 S C 1.764 176.311 174.600 -0.088 0.000 1.027 318 S CA 1.256 59.476 58.200 0.034 0.000 0.991 318 S CB -0.511 62.722 63.200 0.056 0.000 0.823 318 S HN 0.609 nan 8.310 nan 0.000 0.469 319 H N 0.940 119.974 119.070 -0.061 0.000 2.423 319 H HA 0.103 4.690 4.556 0.052 0.000 0.297 319 H C 2.192 177.455 175.328 -0.108 0.000 1.075 319 H CA 0.890 56.898 56.048 -0.068 0.000 1.342 319 H CB 0.124 29.864 29.762 -0.036 0.000 1.395 319 H HN 0.175 nan 8.280 nan 0.000 0.530 320 R N 0.544 121.003 120.500 -0.069 0.000 2.092 320 R HA -0.069 4.303 4.340 0.052 0.000 0.231 320 R C 2.469 178.628 176.300 -0.235 0.000 1.119 320 R CA 0.469 56.465 56.100 -0.173 0.000 0.970 320 R CB -0.895 29.261 30.300 -0.240 0.000 0.864 320 R HN 0.164 nan 8.270 nan 0.000 0.440 321 V N 0.816 120.552 119.914 -0.297 0.000 2.287 321 V HA -0.211 3.940 4.120 0.052 0.000 0.248 321 V C 2.583 178.587 176.094 -0.150 0.000 1.053 321 V CA 1.693 63.856 62.300 -0.227 0.000 1.027 321 V CB -0.531 31.183 31.823 -0.183 0.000 0.646 321 V HN 0.020 nan 8.190 nan 0.000 0.447 322 V N 0.171 119.996 119.914 -0.148 0.000 2.343 322 V HA -0.248 3.903 4.120 0.052 0.000 0.247 322 V C 2.277 178.314 176.094 -0.094 0.000 1.051 322 V CA 2.140 64.361 62.300 -0.130 0.000 1.036 322 V CB -0.732 30.981 31.823 -0.183 0.000 0.654 322 V HN 0.561 nan 8.190 nan 0.000 0.451 323 D N -0.068 120.282 120.400 -0.083 0.000 2.097 323 D HA -0.147 4.524 4.640 0.052 0.000 0.195 323 D C 1.978 178.255 176.300 -0.038 0.000 0.989 323 D CA 1.202 55.172 54.000 -0.049 0.000 0.827 323 D CB -0.340 40.428 40.800 -0.052 0.000 0.966 323 D HN 0.356 nan 8.370 nan 0.000 0.456 324 L N 1.036 122.209 121.223 -0.084 0.000 2.046 324 L HA -0.063 4.308 4.340 0.052 0.000 0.208 324 L C 2.120 178.959 176.870 -0.053 0.000 1.077 324 L CA 1.856 56.645 54.840 -0.085 0.000 0.747 324 L CB -0.870 41.103 42.059 -0.142 0.000 0.896 324 L HN -0.022 nan 8.230 nan 0.000 0.432 325 A N -0.450 122.327 122.820 -0.071 0.000 1.940 325 A HA -0.136 4.216 4.320 0.052 0.000 0.219 325 A C 2.433 179.990 177.584 -0.045 0.000 1.176 325 A CA 1.997 53.993 52.037 -0.069 0.000 0.631 325 A CB -1.161 17.791 19.000 -0.079 0.000 0.814 325 A HN 0.605 nan 8.150 nan 0.000 0.446 326 A N -1.788 121.018 122.820 -0.023 0.000 1.929 326 A HA -0.003 4.349 4.320 0.052 0.000 0.216 326 A C 2.125 179.721 177.584 0.020 0.000 1.176 326 A CA 1.484 53.517 52.037 -0.006 0.000 0.628 326 A CB -0.739 18.260 19.000 -0.003 0.000 0.816 326 A HN 0.709 nan 8.150 nan 0.000 0.444 327 Y N 0.497 120.748 120.300 -0.083 0.000 2.114 327 Y HA -0.193 4.389 4.550 0.053 0.000 0.284 327 Y C 2.028 177.881 175.900 -0.078 0.000 1.143 327 Y CA 1.780 59.835 58.100 -0.075 0.000 1.135 327 Y CB -0.308 38.095 38.460 -0.096 0.000 0.980 327 Y HN 0.252 nan 8.280 nan 0.000 0.499 328 I N 0.293 120.794 120.570 -0.116 0.000 2.091 328 I HA -0.440 3.762 4.170 0.052 0.000 0.239 328 I C 2.677 178.754 176.117 -0.068 0.000 1.061 328 I CA 1.677 62.857 61.300 -0.200 0.000 1.317 328 I CB -0.871 36.997 38.000 -0.221 0.000 1.031 328 I HN 0.402 nan 8.210 nan 0.000 0.401 329 A N 0.245 123.031 122.820 -0.056 0.000 1.986 329 A HA -0.275 4.077 4.320 0.052 0.000 0.220 329 A C 2.439 179.992 177.584 -0.051 0.000 1.171 329 A CA 2.368 54.384 52.037 -0.035 0.000 0.640 329 A CB -0.859 18.121 19.000 -0.034 0.000 0.811 329 A HN 0.583 nan 8.150 nan 0.000 0.451 330 S N -0.910 114.732 115.700 -0.097 0.000 2.428 330 S HA -0.082 4.420 4.470 0.052 0.000 0.230 330 S C 1.531 176.052 174.600 -0.131 0.000 1.014 330 S CA 1.255 59.386 58.200 -0.116 0.000 0.957 330 S CB -0.154 62.962 63.200 -0.141 0.000 0.784 330 S HN 0.369 nan 8.310 nan 0.000 0.499 331 K N 1.623 121.937 120.400 -0.143 0.000 2.487 331 K HA 0.328 4.679 4.320 0.052 0.000 0.192 331 K C 0.985 177.577 176.600 -0.014 0.000 1.027 331 K CA 0.515 56.756 56.287 -0.077 0.000 1.054 331 K CB -0.616 31.897 32.500 0.022 0.000 0.824 331 K HN 0.637 nan 8.250 nan 0.000 0.510 332 G N 1.411 110.207 108.800 -0.006 0.000 3.322 332 G HA2 -0.158 3.833 3.960 0.052 0.000 0.686 332 G HA3 -0.158 3.833 3.960 0.052 0.000 0.686 332 G C -1.013 173.909 174.900 0.038 0.000 1.015 332 G CA -0.816 44.288 45.100 0.006 0.000 0.826 332 G HN 0.049 nan 8.290 nan 0.000 0.538 333 L N 0.000 121.241 121.223 0.029 0.000 2.949 333 L HA 0.000 4.371 4.340 0.052 0.000 0.249 333 L CA 0.000 54.864 54.840 0.041 0.000 0.813 333 L CB 0.000 42.074 42.059 0.024 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502