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 2gdz_1_A DATA FIRST_RESID 0 DATA SEQUENCE AHMVNGKVAL VTGAAQGIGR AFAEALLLKG AKVALVDWNL EAGVQCKAAL DATA SEQUENCE HEQFEPQKTL FIQCDVADQQ QLRDTFRKVV DHFGRLDILV NNAGVNNEKN DATA SEQUENCE WEKTLQINLV SVISGTYLGL DYMSKQNGGE GGIIINMSSL AGLMPVAQQP DATA SEQUENCE VYCASKHGIV GFTRSAALAA NLMNSGVRLN AICPGFVNTA ILESIEKEEN DATA SEQUENCE MGQYIEYKDH IKDMIKYYGI LDPPLIANGL ITLIEDDALN GAIMKITTSK DATA SEQUENCE GIHFQDYGSK ENLYFQ 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 0.000 177.495 177.584 -0.149 0.000 1.274 0 A CA 0.000 51.970 52.037 -0.111 0.000 0.836 0 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 1 H N 1.465 120.530 119.070 -0.008 0.000 2.652 1 H HA 0.400 4.957 4.556 0.000 0.000 0.349 1 H C 0.039 175.361 175.328 -0.011 0.000 1.099 1 H CA 0.498 56.540 56.048 -0.010 0.000 1.417 1 H CB 0.818 30.571 29.762 -0.014 0.000 1.457 1 H HN 0.615 nan 8.280 nan 0.000 0.568 2 M N 2.583 122.251 119.600 0.114 0.000 2.188 2 M HA 0.074 4.554 4.480 0.000 0.000 0.357 2 M C 1.317 177.642 176.300 0.041 0.000 1.204 2 M CA -0.539 54.796 55.300 0.058 0.000 1.095 2 M CB 1.688 34.309 32.600 0.034 0.000 1.604 2 M HN 0.293 nan 8.290 nan 0.000 0.464 3 V N 1.152 121.076 119.914 0.017 0.000 2.548 3 V HA -0.144 3.976 4.120 0.000 0.000 0.249 3 V C 1.286 177.363 176.094 -0.029 0.000 1.055 3 V CA 0.963 63.254 62.300 -0.016 0.000 1.065 3 V CB -0.673 31.135 31.823 -0.025 0.000 0.681 3 V HN 0.921 nan 8.190 nan 0.000 0.462 4 N N 0.963 119.654 118.700 -0.014 0.000 2.294 4 N HA -0.022 4.718 4.740 0.000 0.000 0.263 4 N C 1.245 176.739 175.510 -0.027 0.000 1.281 4 N CA 1.356 54.396 53.050 -0.018 0.000 0.846 4 N CB 0.760 39.247 38.487 0.000 0.000 1.061 4 N HN 0.532 nan 8.380 nan 0.000 0.478 5 G N 2.706 111.479 108.800 -0.045 0.000 2.225 5 G HA2 -0.280 3.680 3.960 0.000 0.000 0.254 5 G HA3 -0.280 3.680 3.960 0.000 0.000 0.254 5 G C 0.114 174.966 174.900 -0.079 0.000 0.988 5 G CA 0.256 45.325 45.100 -0.051 0.000 0.625 5 G HN 0.640 nan 8.290 nan 0.000 0.527 6 K N 0.108 120.455 120.400 -0.088 0.000 2.258 6 K HA 0.489 4.809 4.320 0.000 0.000 0.264 6 K C 0.131 176.622 176.600 -0.181 0.000 1.007 6 K CA -0.210 56.011 56.287 -0.110 0.000 0.941 6 K CB 1.627 34.068 32.500 -0.100 0.000 0.966 6 K HN 0.042 nan 8.250 nan 0.000 0.480 7 V N 1.949 121.747 119.914 -0.193 0.000 2.370 7 V HA 0.383 4.504 4.120 0.000 0.000 0.283 7 V C -0.293 175.664 176.094 -0.229 0.000 1.023 7 V CA -0.702 61.416 62.300 -0.304 0.000 0.857 7 V CB 1.201 32.856 31.823 -0.280 0.000 0.985 7 V HN 0.867 nan 8.190 nan 0.000 0.443 8 A N 5.596 128.263 122.820 -0.254 0.000 2.330 8 A HA 0.842 5.162 4.320 0.000 0.000 0.327 8 A C -0.869 176.622 177.584 -0.155 0.000 1.155 8 A CA -0.559 51.374 52.037 -0.174 0.000 0.803 8 A CB 1.188 20.096 19.000 -0.152 0.000 1.208 8 A HN 0.881 nan 8.150 nan 0.000 0.477 9 L N 3.689 124.824 121.223 -0.146 0.000 2.298 9 L HA 0.638 4.978 4.340 0.000 0.000 0.284 9 L C -1.444 175.359 176.870 -0.111 0.000 1.013 9 L CA -0.626 54.113 54.840 -0.168 0.000 0.824 9 L CB 1.290 43.139 42.059 -0.349 0.000 1.221 9 L HN 0.430 nan 8.230 nan 0.000 0.418 10 V N 3.654 123.539 119.914 -0.048 0.000 2.357 10 V HA 0.330 4.450 4.120 0.000 0.000 0.284 10 V C 0.539 176.653 176.094 0.033 0.000 1.018 10 V CA -0.493 61.822 62.300 0.025 0.000 0.841 10 V CB 1.639 33.518 31.823 0.094 0.000 0.991 10 V HN 0.854 nan 8.190 nan 0.000 0.437 11 T N 1.149 115.724 114.554 0.035 0.000 2.904 11 T HA 0.530 4.880 4.350 0.000 0.000 0.290 11 T C 1.092 175.824 174.700 0.053 0.000 1.018 11 T CA 0.365 62.482 62.100 0.027 0.000 1.075 11 T CB 1.374 70.248 68.868 0.010 0.000 0.986 11 T HN 1.852 nan 8.240 nan 0.000 0.523 12 G N 0.870 109.696 108.800 0.043 0.000 2.249 12 G HA2 -0.094 3.866 3.960 0.000 0.000 0.273 12 G HA3 -0.094 3.866 3.960 0.000 0.000 0.273 12 G C 0.818 175.766 174.900 0.080 0.000 1.036 12 G CA 0.110 45.242 45.100 0.054 0.000 0.824 12 G HN 1.529 nan 8.290 nan 0.000 0.504 13 A N -0.826 122.062 122.820 0.113 0.000 2.208 13 A HA 0.600 4.920 4.320 0.000 0.000 0.209 13 A C 2.560 180.202 177.584 0.096 0.000 1.161 13 A CA 1.532 53.634 52.037 0.109 0.000 0.782 13 A CB -0.276 18.802 19.000 0.131 0.000 0.816 13 A HN 1.742 nan 8.150 nan 0.000 0.477 14 A N -0.421 122.467 122.820 0.113 0.000 2.015 14 A HA 0.109 4.429 4.320 0.000 0.000 0.219 14 A C 1.165 178.763 177.584 0.024 0.000 1.163 14 A CA 1.374 53.444 52.037 0.055 0.000 0.646 14 A CB -0.207 18.829 19.000 0.059 0.000 0.806 14 A HN 0.790 nan 8.150 nan 0.000 0.448 15 Q N -4.510 115.308 119.800 0.031 0.000 2.707 15 Q HA 0.515 4.855 4.340 0.000 0.000 0.307 15 Q C 0.488 176.478 176.000 -0.016 0.000 0.934 15 Q CA -0.628 55.181 55.803 0.010 0.000 0.753 15 Q CB 0.358 29.109 28.738 0.020 0.000 1.478 15 Q HN 1.196 nan 8.270 nan 0.000 0.458 16 G N 0.799 109.583 108.800 -0.027 0.000 2.596 16 G HA2 -0.353 3.607 3.960 0.000 0.000 0.295 16 G HA3 -0.353 3.607 3.960 0.000 0.000 0.295 16 G C 0.646 175.466 174.900 -0.133 0.000 1.240 16 G CA 0.521 45.588 45.100 -0.055 0.000 0.985 16 G HN 0.767 nan 8.290 nan 0.000 0.555 17 I N 1.821 122.265 120.570 -0.210 0.000 2.315 17 I HA -0.048 4.122 4.170 0.000 0.000 0.248 17 I C 3.102 178.805 176.117 -0.692 0.000 1.117 17 I CA 1.744 62.759 61.300 -0.475 0.000 1.404 17 I CB -0.763 36.930 38.000 -0.511 0.000 1.071 17 I HN 0.648 nan 8.210 nan 0.000 0.419 18 G N 0.669 109.253 108.800 -0.360 0.000 2.440 18 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 18 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 18 G C 1.799 176.674 174.900 -0.042 0.000 1.154 18 G CA 0.779 45.799 45.100 -0.133 0.000 0.767 18 G HN 0.291 nan 8.290 nan 0.000 0.552 19 R N 0.471 120.939 120.500 -0.054 0.000 2.075 19 R HA 0.084 4.424 4.340 0.000 0.000 0.232 19 R C 2.918 179.220 176.300 0.004 0.000 1.126 19 R CA 1.318 57.417 56.100 -0.001 0.000 0.963 19 R CB -0.392 29.907 30.300 -0.001 0.000 0.858 19 R HN 0.278 nan 8.270 nan 0.000 0.435 20 A N 0.837 123.620 122.820 -0.062 0.000 1.917 20 A HA -0.193 4.127 4.320 0.000 0.000 0.219 20 A C 1.890 179.543 177.584 0.115 0.000 1.182 20 A CA 1.392 53.417 52.037 -0.019 0.000 0.633 20 A CB -0.742 18.200 19.000 -0.096 0.000 0.819 20 A HN 0.342 nan 8.150 nan 0.000 0.448 21 F N 0.101 120.055 119.950 0.007 0.000 2.069 21 F HA -0.144 4.383 4.527 0.000 0.000 0.298 21 F C 2.906 178.688 175.800 -0.030 0.000 1.113 21 F CA 0.457 58.452 58.000 -0.009 0.000 1.214 21 F CB -1.381 37.614 39.000 -0.009 0.000 0.978 21 F HN 0.292 nan 8.300 nan 0.000 0.474 22 A N -0.090 122.837 122.820 0.179 0.000 1.883 22 A HA -0.230 4.091 4.320 0.000 0.000 0.217 22 A C 2.174 179.744 177.584 -0.023 0.000 1.186 22 A CA 1.954 54.023 52.037 0.053 0.000 0.624 22 A CB -0.908 18.124 19.000 0.054 0.000 0.822 22 A HN 0.461 nan 8.150 nan 0.000 0.444 23 E N -0.356 119.862 120.200 0.029 0.000 2.051 23 E HA -0.098 4.252 4.350 0.000 0.000 0.192 23 E C 2.357 178.966 176.600 0.015 0.000 0.991 23 E CA 0.977 57.399 56.400 0.037 0.000 0.799 23 E CB -0.317 29.458 29.700 0.125 0.000 0.748 23 E HN 0.619 nan 8.360 nan 0.000 0.449 24 A N 1.180 124.036 122.820 0.061 0.000 1.877 24 A HA -0.170 4.151 4.320 0.000 0.000 0.216 24 A C 2.214 179.794 177.584 -0.008 0.000 1.186 24 A CA 1.130 53.203 52.037 0.060 0.000 0.620 24 A CB -0.687 18.374 19.000 0.102 0.000 0.822 24 A HN 0.122 nan 8.150 nan 0.000 0.443 25 L N -0.739 120.458 121.223 -0.044 0.000 2.017 25 L HA -0.195 4.145 4.340 0.000 0.000 0.208 25 L C 2.597 179.360 176.870 -0.179 0.000 1.073 25 L CA 1.187 55.968 54.840 -0.099 0.000 0.745 25 L CB -0.531 41.465 42.059 -0.104 0.000 0.894 25 L HN 0.372 nan 8.230 nan 0.000 0.432 26 L N -1.044 119.981 121.223 -0.329 0.000 2.046 26 L HA -0.244 4.096 4.340 0.000 0.000 0.208 26 L C 2.510 179.110 176.870 -0.450 0.000 1.077 26 L CA 0.784 55.221 54.840 -0.671 0.000 0.747 26 L CB -0.465 40.714 42.059 -1.467 0.000 0.896 26 L HN 0.221 nan 8.230 nan 0.000 0.432 27 L N -0.138 120.991 121.223 -0.156 0.000 2.131 27 L HA -0.176 4.164 4.340 0.000 0.000 0.210 27 L C 2.239 179.167 176.870 0.097 0.000 1.092 27 L CA 1.749 56.709 54.840 0.200 0.000 0.759 27 L CB -0.533 41.661 42.059 0.226 0.000 0.903 27 L HN 0.095 nan 8.230 nan 0.000 0.435 28 K N -0.371 120.038 120.400 0.014 0.000 2.487 28 K HA 0.230 4.550 4.320 0.000 0.000 0.192 28 K C 1.235 177.830 176.600 -0.008 0.000 1.027 28 K CA 0.751 57.042 56.287 0.008 0.000 1.054 28 K CB -0.152 32.343 32.500 -0.008 0.000 0.824 28 K HN 0.461 nan 8.250 nan 0.000 0.510 29 G N 0.750 109.536 108.800 -0.022 0.000 2.157 29 G HA2 -0.266 3.694 3.960 0.000 0.000 0.239 29 G HA3 -0.266 3.694 3.960 0.000 0.000 0.239 29 G C 0.319 175.177 174.900 -0.070 0.000 0.982 29 G CA 0.152 45.239 45.100 -0.022 0.000 0.650 29 G HN 0.510 nan 8.290 nan 0.000 0.527 30 A N -0.135 122.617 122.820 -0.114 0.000 2.332 30 A HA 0.691 5.011 4.320 0.000 0.000 0.258 30 A C 0.553 178.013 177.584 -0.207 0.000 1.087 30 A CA 0.300 52.243 52.037 -0.156 0.000 0.802 30 A CB 0.448 19.352 19.000 -0.160 0.000 1.042 30 A HN 0.425 nan 8.150 nan 0.000 0.489 31 K N 0.088 120.311 120.400 -0.296 0.000 2.130 31 K HA 0.582 4.903 4.320 0.000 0.000 0.268 31 K C -1.342 174.952 176.600 -0.511 0.000 0.983 31 K CA -0.463 55.557 56.287 -0.446 0.000 0.893 31 K CB 1.816 33.848 32.500 -0.781 0.000 1.066 31 K HN 0.337 nan 8.250 nan 0.000 0.450 32 V N 1.712 121.424 119.914 -0.337 0.000 2.577 32 V HA 0.389 4.509 4.120 0.000 0.000 0.303 32 V C -0.679 175.449 176.094 0.056 0.000 1.042 32 V CA -1.077 61.125 62.300 -0.163 0.000 0.872 32 V CB 1.667 33.435 31.823 -0.092 0.000 0.998 32 V HN 0.903 nan 8.190 nan 0.000 0.423 33 A N 5.808 128.684 122.820 0.094 0.000 2.279 33 A HA 0.758 5.079 4.320 0.000 0.000 0.306 33 A C -0.610 177.012 177.584 0.064 0.000 1.300 33 A CA -0.272 51.869 52.037 0.173 0.000 0.925 33 A CB -0.027 19.056 19.000 0.140 0.000 1.152 33 A HN 0.754 nan 8.150 nan 0.000 0.544 34 L N 3.375 124.672 121.223 0.122 0.000 2.281 34 L HA 0.386 4.726 4.340 0.000 0.000 0.285 34 L C -0.209 176.738 176.870 0.129 0.000 1.074 34 L CA 0.300 55.246 54.840 0.175 0.000 0.817 34 L CB 1.338 43.574 42.059 0.295 0.000 1.168 34 L HN 0.413 nan 8.230 nan 0.000 0.434 35 V N 3.204 123.159 119.914 0.068 0.000 2.487 35 V HA 0.601 4.721 4.120 0.000 0.000 0.298 35 V C -0.529 175.624 176.094 0.099 0.000 1.028 35 V CA -0.575 61.701 62.300 -0.040 0.000 0.860 35 V CB 1.842 33.603 31.823 -0.103 0.000 0.991 35 V HN 0.742 nan 8.190 nan 0.000 0.427 36 D N 2.763 123.259 120.400 0.160 0.000 2.663 36 D HA 0.160 4.801 4.640 0.000 0.000 0.233 36 D C -0.429 176.108 176.300 0.395 0.000 1.240 36 D CA -0.422 53.760 54.000 0.303 0.000 0.774 36 D CB 2.159 43.215 40.800 0.426 0.000 1.443 36 D HN 0.528 nan 8.370 nan 0.000 0.441 37 W N 2.624 123.999 121.300 0.125 0.000 3.003 37 W HA 0.231 4.891 4.660 0.000 0.000 0.257 37 W C 0.187 176.781 176.519 0.125 0.000 1.308 37 W CA -0.203 57.204 57.345 0.103 0.000 1.529 37 W CB -1.125 28.374 29.460 0.064 0.000 1.115 37 W HN 0.147 nan 8.180 nan 0.000 0.659 38 N N 2.905 121.853 118.700 0.414 0.000 2.482 38 N HA 0.010 4.750 4.740 0.000 0.000 0.242 38 N C 0.879 176.484 175.510 0.159 0.000 1.100 38 N CA -0.045 53.096 53.050 0.152 0.000 0.946 38 N CB 0.646 39.214 38.487 0.134 0.000 1.227 38 N HN 0.077 nan 8.380 nan 0.000 0.508 39 L N 4.286 125.586 121.223 0.128 0.000 1.989 39 L HA -0.101 4.239 4.340 0.000 0.000 0.211 39 L C 2.098 178.937 176.870 -0.053 0.000 1.071 39 L CA 1.976 56.900 54.840 0.140 0.000 0.749 39 L CB -0.672 41.455 42.059 0.114 0.000 0.890 39 L HN 0.679 nan 8.230 nan 0.000 0.431 40 E N -0.650 119.517 120.200 -0.056 0.000 2.038 40 E HA -0.249 4.101 4.350 0.000 0.000 0.195 40 E C 2.062 178.575 176.600 -0.146 0.000 1.000 40 E CA 1.384 57.729 56.400 -0.093 0.000 0.803 40 E CB -0.280 29.383 29.700 -0.063 0.000 0.750 40 E HN 0.610 nan 8.360 nan 0.000 0.448 41 A N 0.622 123.371 122.820 -0.119 0.000 1.933 41 A HA -0.064 4.256 4.320 0.000 0.000 0.218 41 A C 2.415 179.854 177.584 -0.242 0.000 1.175 41 A CA 1.646 53.610 52.037 -0.122 0.000 0.628 41 A CB -1.186 17.787 19.000 -0.046 0.000 0.814 41 A HN 0.470 nan 8.150 nan 0.000 0.444 42 G N -0.535 108.019 108.800 -0.411 0.000 2.421 42 G HA2 -0.130 3.830 3.960 0.000 0.000 0.216 42 G HA3 -0.130 3.830 3.960 0.000 0.000 0.216 42 G C 1.510 175.732 174.900 -1.129 0.000 1.171 42 G CA 1.295 45.788 45.100 -1.012 0.000 0.775 42 G HN 0.316 nan 8.290 nan 0.000 0.543 43 V N 0.450 119.857 119.914 -0.845 0.000 2.358 43 V HA -0.204 3.916 4.120 0.000 0.000 0.246 43 V C 2.898 178.813 176.094 -0.299 0.000 1.047 43 V CA 2.118 64.136 62.300 -0.470 0.000 1.035 43 V CB -0.531 31.149 31.823 -0.238 0.000 0.658 43 V HN 0.425 nan 8.190 nan 0.000 0.452 44 Q N -1.188 118.464 119.800 -0.247 0.000 2.084 44 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 44 Q C 2.471 178.376 176.000 -0.159 0.000 0.978 44 Q CA 1.962 57.665 55.803 -0.166 0.000 0.844 44 Q CB -0.573 28.092 28.738 -0.121 0.000 0.898 44 Q HN 0.735 nan 8.270 nan 0.000 0.426 45 C N 1.325 120.519 119.300 -0.177 0.000 2.413 45 C HA -0.207 4.253 4.460 0.000 0.000 0.277 45 C C 2.674 177.600 174.990 -0.107 0.000 1.228 45 C CA 1.380 60.328 59.018 -0.117 0.000 1.731 45 C CB -0.705 26.974 27.740 -0.102 0.000 2.042 45 C HN 0.499 nan 8.230 nan 0.000 0.468 46 K N 0.474 120.779 120.400 -0.159 0.000 2.032 46 K HA -0.117 4.203 4.320 0.000 0.000 0.209 46 K C 2.189 178.562 176.600 -0.379 0.000 1.048 46 K CA 1.830 58.028 56.287 -0.148 0.000 0.927 46 K CB -0.449 31.998 32.500 -0.090 0.000 0.712 46 K HN 0.540 nan 8.250 nan 0.000 0.441 47 A N 0.944 123.536 122.820 -0.380 0.000 1.883 47 A HA -0.147 4.173 4.320 0.000 0.000 0.217 47 A C 2.356 179.811 177.584 -0.216 0.000 1.186 47 A CA 2.076 53.868 52.037 -0.408 0.000 0.624 47 A CB -0.971 17.904 19.000 -0.209 0.000 0.822 47 A HN 0.519 nan 8.150 nan 0.000 0.444 48 A N -0.501 122.250 122.820 -0.115 0.000 1.930 48 A HA 0.023 4.343 4.320 0.000 0.000 0.217 48 A C 2.108 179.714 177.584 0.037 0.000 1.175 48 A CA 1.389 53.409 52.037 -0.028 0.000 0.627 48 A CB -0.556 18.432 19.000 -0.020 0.000 0.815 48 A HN 0.472 nan 8.150 nan 0.000 0.443 49 L N -1.272 119.992 121.223 0.068 0.000 2.275 49 L HA -0.168 4.172 4.340 0.000 0.000 0.215 49 L C 2.258 179.328 176.870 0.333 0.000 1.119 49 L CA 0.988 55.969 54.840 0.236 0.000 0.790 49 L CB -0.733 41.486 42.059 0.268 0.000 0.919 49 L HN 0.541 nan 8.230 nan 0.000 0.443 50 H N -0.201 118.940 119.070 0.118 0.000 2.489 50 H HA -0.161 4.395 4.556 0.000 0.000 0.295 50 H C 1.858 177.210 175.328 0.038 0.000 1.082 50 H CA 0.866 56.968 56.048 0.090 0.000 1.295 50 H CB 0.254 30.053 29.762 0.063 0.000 1.380 50 H HN 0.480 nan 8.280 nan 0.000 0.548 51 E N 0.545 120.828 120.200 0.139 0.000 2.152 51 E HA -0.138 4.212 4.350 0.000 0.000 0.192 51 E C 1.774 178.334 176.600 -0.068 0.000 0.983 51 E CA 0.800 57.219 56.400 0.032 0.000 0.818 51 E CB 0.128 29.837 29.700 0.015 0.000 0.758 51 E HN 0.676 nan 8.360 nan 0.000 0.467 52 Q N -0.821 118.886 119.800 -0.154 0.000 2.373 52 Q HA 0.127 4.467 4.340 0.000 0.000 0.210 52 Q C -0.155 175.353 176.000 -0.820 0.000 0.913 52 Q CA 0.387 55.870 55.803 -0.532 0.000 0.911 52 Q CB 0.554 28.849 28.738 -0.739 0.000 1.040 52 Q HN 0.028 nan 8.270 nan 0.000 0.521 53 F N 0.254 120.244 119.950 0.067 0.000 2.576 53 F HA 0.255 4.782 4.527 0.000 0.000 0.313 53 F C -0.139 175.685 175.800 0.041 0.000 1.078 53 F CA -1.370 56.665 58.000 0.057 0.000 0.921 53 F CB 1.590 40.634 39.000 0.074 0.000 1.232 53 F HN -0.354 nan 8.300 nan 0.000 0.459 54 E N 1.962 122.284 120.200 0.204 0.000 2.465 54 E HA 0.018 4.368 4.350 0.000 0.000 0.260 54 E C -1.813 174.817 176.600 0.049 0.000 0.980 54 E CA -0.869 55.580 56.400 0.081 0.000 0.927 54 E CB 0.419 30.164 29.700 0.075 0.000 0.934 54 E HN 0.446 nan 8.360 nan 0.000 0.459 55 P HA -0.275 nan 4.420 nan 0.000 0.217 55 P C 1.354 178.658 177.300 0.006 0.000 1.148 55 P CA 1.447 64.345 63.100 -0.337 0.000 0.834 55 P CB 0.070 31.431 31.700 -0.565 0.000 0.783 56 Q N -0.945 118.889 119.800 0.057 0.000 2.500 56 Q HA -0.069 4.271 4.340 0.000 0.000 0.213 56 Q C 1.482 177.640 176.000 0.264 0.000 0.974 56 Q CA 1.181 57.079 55.803 0.157 0.000 0.918 56 Q CB -0.834 27.974 28.738 0.117 0.000 0.980 56 Q HN 0.124 nan 8.270 nan 0.000 0.505 57 K N 0.796 121.319 120.400 0.206 0.000 2.366 57 K HA 0.064 4.384 4.320 0.000 0.000 0.198 57 K C 0.409 177.153 176.600 0.239 0.000 1.044 57 K CA 1.020 57.414 56.287 0.177 0.000 0.973 57 K CB 0.152 32.706 32.500 0.090 0.000 0.767 57 K HN 0.564 nan 8.250 nan 0.000 0.475 58 T N -1.479 113.267 114.554 0.321 0.000 2.906 58 T HA 0.644 4.994 4.350 0.000 0.000 0.295 58 T C -0.843 174.052 174.700 0.325 0.000 1.061 58 T CA -0.997 61.304 62.100 0.334 0.000 1.000 58 T CB 1.960 70.975 68.868 0.246 0.000 1.103 58 T HN -0.049 nan 8.240 nan 0.000 0.486 59 L N 1.751 123.135 121.223 0.269 0.000 2.455 59 L HA 0.829 5.170 4.340 0.000 0.000 0.264 59 L C -1.889 175.052 176.870 0.118 0.000 0.968 59 L CA -0.952 53.906 54.840 0.029 0.000 0.827 59 L CB 2.052 43.943 42.059 -0.281 0.000 1.317 59 L HN 0.840 nan 8.230 nan 0.000 0.407 60 F N 5.761 125.686 119.950 -0.042 0.000 2.469 60 F HA 0.783 5.310 4.527 0.000 0.000 0.332 60 F C -1.030 174.745 175.800 -0.041 0.000 1.103 60 F CA -0.855 57.132 58.000 -0.021 0.000 0.979 60 F CB 1.129 40.122 39.000 -0.011 0.000 1.137 60 F HN 0.322 nan 8.300 nan 0.000 0.463 61 I N 5.690 125.568 120.570 -1.153 0.000 2.478 61 I HA 0.223 4.393 4.170 0.000 0.000 0.287 61 I C -0.673 174.773 176.117 -1.119 0.000 1.042 61 I CA -0.785 59.988 61.300 -0.880 0.000 1.067 61 I CB 1.897 39.652 38.000 -0.408 0.000 1.233 61 I HN 0.553 nan 8.210 nan 0.000 0.431 62 Q N 5.220 124.555 119.800 -0.774 0.000 2.313 62 Q HA 0.349 4.689 4.340 0.000 0.000 0.266 62 Q C -1.210 174.726 176.000 -0.107 0.000 0.989 62 Q CA 0.162 55.801 55.803 -0.273 0.000 0.890 62 Q CB 1.371 30.124 28.738 0.025 0.000 1.200 62 Q HN 0.787 nan 8.270 nan 0.000 0.396 63 C N 4.161 123.473 119.300 0.019 0.000 3.046 63 C HA 0.236 4.696 4.460 0.000 0.000 0.388 63 C C -1.545 173.529 174.990 0.141 0.000 1.041 63 C CA -0.841 58.208 59.018 0.052 0.000 1.241 63 C CB 1.665 29.398 27.740 -0.012 0.000 1.638 63 C HN 0.955 nan 8.230 nan 0.000 0.539 64 D N 3.092 123.591 120.400 0.166 0.000 2.347 64 D HA 0.251 4.891 4.640 0.000 0.000 0.235 64 D C 1.333 177.645 176.300 0.022 0.000 1.149 64 D CA -0.010 54.094 54.000 0.173 0.000 0.850 64 D CB 1.654 42.636 40.800 0.304 0.000 1.061 64 D HN 0.714 nan 8.370 nan 0.000 0.487 65 V N 2.774 122.630 119.914 -0.096 0.000 2.867 65 V HA -0.057 4.063 4.120 0.000 0.000 0.260 65 V C 1.759 177.820 176.094 -0.055 0.000 1.099 65 V CA 1.605 63.867 62.300 -0.063 0.000 1.122 65 V CB -0.920 30.845 31.823 -0.095 0.000 0.708 65 V HN 0.502 nan 8.190 nan 0.000 0.490 66 A N 0.079 122.853 122.820 -0.078 0.000 2.208 66 A HA 0.052 4.372 4.320 0.000 0.000 0.209 66 A C 1.247 178.827 177.584 -0.005 0.000 1.161 66 A CA 0.746 52.753 52.037 -0.051 0.000 0.782 66 A CB -0.400 18.563 19.000 -0.062 0.000 0.816 66 A HN 0.583 nan 8.150 nan 0.000 0.477 67 D N 0.139 120.552 120.400 0.022 0.000 2.380 67 D HA 0.169 4.809 4.640 0.000 0.000 0.230 67 D C 0.829 177.147 176.300 0.029 0.000 1.154 67 D CA -0.116 53.905 54.000 0.035 0.000 0.859 67 D CB 0.664 41.500 40.800 0.059 0.000 1.045 67 D HN 0.360 nan 8.370 nan 0.000 0.495 68 Q N 2.036 121.846 119.800 0.018 0.000 2.124 68 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 68 Q C 1.277 177.293 176.000 0.028 0.000 0.977 68 Q CA 1.207 57.019 55.803 0.015 0.000 0.850 68 Q CB 0.194 28.934 28.738 0.003 0.000 0.901 68 Q HN 0.440 nan 8.270 nan 0.000 0.429 69 Q N 0.847 120.665 119.800 0.030 0.000 2.119 69 Q HA -0.145 4.195 4.340 0.000 0.000 0.201 69 Q C 1.771 177.801 176.000 0.050 0.000 0.972 69 Q CA 1.562 57.387 55.803 0.036 0.000 0.847 69 Q CB 0.004 28.760 28.738 0.030 0.000 0.903 69 Q HN 0.361 nan 8.270 nan 0.000 0.433 70 Q N -0.737 119.094 119.800 0.051 0.000 2.084 70 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 70 Q C 1.940 177.988 176.000 0.080 0.000 0.978 70 Q CA 1.379 57.216 55.803 0.057 0.000 0.844 70 Q CB -0.185 28.588 28.738 0.058 0.000 0.898 70 Q HN 0.316 nan 8.270 nan 0.000 0.426 71 L N 0.882 122.160 121.223 0.091 0.000 2.056 71 L HA -0.144 4.196 4.340 0.000 0.000 0.207 71 L C 2.181 179.191 176.870 0.234 0.000 1.078 71 L CA 1.604 56.541 54.840 0.161 0.000 0.749 71 L CB -0.241 41.894 42.059 0.127 0.000 0.901 71 L HN 0.025 nan 8.230 nan 0.000 0.433 72 R N -0.382 120.195 120.500 0.128 0.000 2.083 72 R HA -0.172 4.169 4.340 0.000 0.000 0.237 72 R C 1.907 178.322 176.300 0.191 0.000 1.137 72 R CA 1.646 57.827 56.100 0.134 0.000 0.951 72 R CB -0.638 29.705 30.300 0.071 0.000 0.851 72 R HN 0.413 nan 8.270 nan 0.000 0.434 73 D N -0.271 120.208 120.400 0.131 0.000 2.123 73 D HA -0.115 4.525 4.640 0.000 0.000 0.196 73 D C 1.826 178.185 176.300 0.099 0.000 0.992 73 D CA 1.487 55.548 54.000 0.102 0.000 0.833 73 D CB -0.374 40.462 40.800 0.061 0.000 0.954 73 D HN 0.173 nan 8.370 nan 0.000 0.455 74 T N 0.379 114.998 114.554 0.107 0.000 2.708 74 T HA -0.144 4.206 4.350 0.000 0.000 0.266 74 T C 1.782 176.492 174.700 0.016 0.000 1.037 74 T CA 0.774 62.896 62.100 0.037 0.000 1.146 74 T CB -0.455 68.425 68.868 0.019 0.000 0.865 74 T HN 0.062 nan 8.240 nan 0.000 0.435 75 F N 1.274 121.192 119.950 -0.052 0.000 2.095 75 F HA -0.012 4.515 4.527 0.000 0.000 0.298 75 F C 2.623 178.282 175.800 -0.236 0.000 1.104 75 F CA 1.074 58.973 58.000 -0.168 0.000 1.232 75 F CB -0.422 38.506 39.000 -0.121 0.000 0.987 75 F HN -0.020 nan 8.300 nan 0.000 0.475 76 R N 0.704 121.301 120.500 0.161 0.000 2.091 76 R HA -0.183 4.157 4.340 0.000 0.000 0.238 76 R C 2.086 178.415 176.300 0.048 0.000 1.136 76 R CA 1.733 57.925 56.100 0.153 0.000 0.959 76 R CB -0.149 30.270 30.300 0.198 0.000 0.856 76 R HN 0.197 nan 8.270 nan 0.000 0.437 77 K N -0.449 119.960 120.400 0.015 0.000 2.097 77 K HA -0.071 4.249 4.320 0.000 0.000 0.205 77 K C 1.974 178.547 176.600 -0.045 0.000 1.050 77 K CA 1.332 57.606 56.287 -0.021 0.000 0.938 77 K CB 0.053 32.522 32.500 -0.051 0.000 0.718 77 K HN 0.030 nan 8.250 nan 0.000 0.442 78 V N 0.890 120.757 119.914 -0.078 0.000 2.307 78 V HA -0.218 3.902 4.120 0.000 0.000 0.245 78 V C 2.212 178.325 176.094 0.032 0.000 1.045 78 V CA 1.521 63.796 62.300 -0.042 0.000 1.024 78 V CB -0.294 31.455 31.823 -0.123 0.000 0.651 78 V HN 0.073 nan 8.190 nan 0.000 0.449 79 V N 0.135 120.017 119.914 -0.053 0.000 2.407 79 V HA -0.235 3.885 4.120 0.000 0.000 0.248 79 V C 2.254 178.377 176.094 0.048 0.000 1.055 79 V CA 2.046 64.342 62.300 -0.006 0.000 1.049 79 V CB -0.725 31.048 31.823 -0.082 0.000 0.662 79 V HN 0.536 nan 8.190 nan 0.000 0.455 80 D N -0.906 119.517 120.400 0.039 0.000 2.144 80 D HA -0.179 4.461 4.640 0.000 0.000 0.199 80 D C 2.055 178.355 176.300 0.000 0.000 0.984 80 D CA 1.747 55.768 54.000 0.034 0.000 0.834 80 D CB -0.203 40.619 40.800 0.036 0.000 0.955 80 D HN 0.654 nan 8.370 nan 0.000 0.465 81 H N -0.998 117.992 119.070 -0.133 0.000 2.307 81 H HA -0.013 4.543 4.556 0.000 0.000 0.303 81 H C 1.434 176.606 175.328 -0.259 0.000 1.073 81 H CA 1.433 57.316 56.048 -0.275 0.000 1.338 81 H CB -0.204 29.257 29.762 -0.501 0.000 1.389 81 H HN 0.013 nan 8.280 nan 0.000 0.503 82 F N -0.685 119.221 119.950 -0.073 0.000 2.754 82 F HA 0.259 4.786 4.527 0.000 0.000 0.297 82 F C 2.157 177.909 175.800 -0.080 0.000 1.122 82 F CA 0.776 58.712 58.000 -0.107 0.000 1.400 82 F CB 0.273 39.271 39.000 -0.003 0.000 1.117 82 F HN 0.476 nan 8.300 nan 0.000 0.587 83 G N 0.955 109.819 108.800 0.106 0.000 2.205 83 G HA2 -0.297 3.664 3.960 0.000 0.000 0.261 83 G HA3 -0.297 3.664 3.960 0.000 0.000 0.261 83 G C 0.463 175.412 174.900 0.082 0.000 0.980 83 G CA 0.345 45.486 45.100 0.070 0.000 0.632 83 G HN 0.561 nan 8.290 nan 0.000 0.533 84 R N -2.019 118.539 120.500 0.098 0.000 2.741 84 R HA 0.797 5.137 4.340 0.000 0.000 0.274 84 R C -2.189 174.138 176.300 0.045 0.000 1.029 84 R CA -1.098 55.044 56.100 0.070 0.000 0.880 84 R CB 0.933 31.259 30.300 0.044 0.000 1.264 84 R HN 0.822 nan 8.270 nan 0.000 0.465 85 L N 0.960 122.200 121.223 0.028 0.000 2.470 85 L HA 0.478 4.818 4.340 0.000 0.000 0.268 85 L C -1.117 175.753 176.870 0.001 0.000 0.964 85 L CA -0.077 54.759 54.840 -0.007 0.000 0.839 85 L CB 2.269 44.320 42.059 -0.014 0.000 1.276 85 L HN 0.849 nan 8.230 nan 0.000 0.403 86 D N 4.428 124.803 120.400 -0.042 0.000 2.461 86 D HA 0.336 4.977 4.640 0.000 0.000 0.266 86 D C -0.122 176.139 176.300 -0.065 0.000 1.085 86 D CA 0.818 54.787 54.000 -0.052 0.000 0.887 86 D CB 1.436 42.190 40.800 -0.077 0.000 1.309 86 D HN 0.338 nan 8.370 nan 0.000 0.498 87 I N 1.762 122.287 120.570 -0.075 0.000 2.512 87 I HA 0.220 4.390 4.170 0.000 0.000 0.287 87 I C -1.434 174.644 176.117 -0.066 0.000 1.069 87 I CA -0.876 60.375 61.300 -0.082 0.000 1.056 87 I CB 2.920 40.851 38.000 -0.116 0.000 1.229 87 I HN -0.204 nan 8.210 nan 0.000 0.429 88 L N 8.410 129.617 121.223 -0.026 0.000 2.333 88 L HA 0.696 5.037 4.340 0.000 0.000 0.280 88 L C -1.087 175.777 176.870 -0.011 0.000 1.004 88 L CA -0.430 54.411 54.840 0.001 0.000 0.820 88 L CB 1.808 43.938 42.059 0.119 0.000 1.247 88 L HN 0.330 nan 8.230 nan 0.000 0.416 89 V N 5.055 124.957 119.914 -0.020 0.000 2.349 89 V HA 0.439 4.560 4.120 0.000 0.000 0.284 89 V C -0.315 175.812 176.094 0.054 0.000 1.014 89 V CA -0.727 61.566 62.300 -0.011 0.000 0.826 89 V CB 1.073 32.859 31.823 -0.061 0.000 1.009 89 V HN 0.721 nan 8.190 nan 0.000 0.431 90 N N 3.932 122.673 118.700 0.068 0.000 2.555 90 N HA 0.104 4.844 4.740 0.000 0.000 0.244 90 N C 0.724 176.282 175.510 0.080 0.000 1.114 90 N CA 0.107 53.201 53.050 0.072 0.000 0.963 90 N CB 0.898 39.426 38.487 0.068 0.000 1.276 90 N HN 0.800 nan 8.380 nan 0.000 0.510 91 N N 1.145 119.903 118.700 0.098 0.000 2.397 91 N HA 0.056 4.796 4.740 0.000 0.000 0.190 91 N C 0.183 175.724 175.510 0.053 0.000 1.099 91 N CA -0.233 52.894 53.050 0.129 0.000 0.876 91 N CB 0.335 38.967 38.487 0.241 0.000 1.143 91 N HN 0.357 nan 8.380 nan 0.000 0.468 92 A N -0.083 122.744 122.820 0.010 0.000 2.565 92 A HA 0.501 4.821 4.320 0.000 0.000 0.237 92 A C 0.615 178.169 177.584 -0.050 0.000 1.053 92 A CA 0.769 52.776 52.037 -0.049 0.000 0.755 92 A CB -0.518 18.400 19.000 -0.136 0.000 0.980 92 A HN 0.474 nan 8.150 nan 0.000 0.506 93 G N -0.477 108.304 108.800 -0.030 0.000 2.601 93 G HA2 0.691 4.651 3.960 0.000 0.000 0.291 93 G HA3 0.691 4.651 3.960 0.000 0.000 0.291 93 G C -0.894 174.047 174.900 0.068 0.000 1.456 93 G CA 0.159 45.266 45.100 0.011 0.000 0.804 93 G HN 2.086 nan 8.290 nan 0.000 0.499 94 V N -1.859 118.132 119.914 0.128 0.000 3.130 94 V HA 0.901 5.021 4.120 0.000 0.000 0.310 94 V C -1.048 175.198 176.094 0.254 0.000 1.158 94 V CA -1.436 60.963 62.300 0.166 0.000 1.029 94 V CB 2.106 34.017 31.823 0.146 0.000 1.057 94 V HN 0.897 nan 8.190 nan 0.000 0.436 95 N N 2.430 121.229 118.700 0.164 0.000 2.479 95 N HA 0.536 5.276 4.740 0.000 0.000 0.261 95 N C -1.251 174.331 175.510 0.119 0.000 0.979 95 N CA -0.156 52.954 53.050 0.101 0.000 0.930 95 N CB 1.180 39.605 38.487 -0.104 0.000 1.172 95 N HN 0.934 nan 8.380 nan 0.000 0.499 96 N N 2.895 121.696 118.700 0.169 0.000 2.812 96 N HA 0.097 4.837 4.740 0.000 0.000 0.262 96 N C -0.620 175.031 175.510 0.236 0.000 1.241 96 N CA -0.181 52.973 53.050 0.173 0.000 0.854 96 N CB 1.006 39.588 38.487 0.159 0.000 1.506 96 N HN 0.492 nan 8.380 nan 0.000 0.576 97 E N 1.578 121.927 120.200 0.249 0.000 2.442 97 E HA -0.008 4.342 4.350 0.000 0.000 0.195 97 E C 1.096 177.933 176.600 0.395 0.000 1.030 97 E CA 0.301 56.906 56.400 0.342 0.000 0.869 97 E CB 0.755 30.678 29.700 0.372 0.000 0.857 97 E HN 0.625 nan 8.360 nan 0.000 0.505 98 K N 1.124 121.695 120.400 0.285 0.000 2.020 98 K HA -0.048 4.272 4.320 0.000 0.000 0.206 98 K C 1.006 177.730 176.600 0.207 0.000 1.038 98 K CA 0.575 57.005 56.287 0.238 0.000 0.947 98 K CB 0.103 32.689 32.500 0.143 0.000 0.744 98 K HN -0.121 nan 8.250 nan 0.000 0.442 99 N N 1.916 120.687 118.700 0.119 0.000 3.188 99 N HA -0.018 4.722 4.740 0.000 0.000 0.279 99 N C 0.674 176.188 175.510 0.008 0.000 1.213 99 N CA -0.452 52.591 53.050 -0.012 0.000 1.138 99 N CB -0.192 38.288 38.487 -0.012 0.000 1.417 99 N HN 0.435 nan 8.380 nan 0.000 0.526 100 W N 1.368 122.715 121.300 0.080 0.000 2.467 100 W HA 0.005 4.665 4.660 0.000 0.000 0.275 100 W C 0.479 177.034 176.519 0.060 0.000 1.239 100 W CA 0.175 57.569 57.345 0.082 0.000 1.266 100 W CB -0.282 29.235 29.460 0.095 0.000 1.112 100 W HN 0.226 nan 8.180 nan 0.000 0.576 101 E N 1.681 121.468 120.200 -0.688 0.000 2.077 101 E HA -0.217 4.133 4.350 0.000 0.000 0.193 101 E C 2.071 178.573 176.600 -0.163 0.000 0.989 101 E CA 2.084 58.162 56.400 -0.538 0.000 0.800 101 E CB -0.454 28.802 29.700 -0.739 0.000 0.746 101 E HN 0.214 nan 8.360 nan 0.000 0.452 102 K N 0.156 120.481 120.400 -0.125 0.000 2.057 102 K HA -0.133 4.187 4.320 0.000 0.000 0.207 102 K C 1.971 178.585 176.600 0.023 0.000 1.049 102 K CA 1.664 57.935 56.287 -0.025 0.000 0.931 102 K CB -0.096 32.415 32.500 0.017 0.000 0.714 102 K HN 0.061 nan 8.250 nan 0.000 0.440 103 T N 1.746 116.346 114.554 0.077 0.000 2.684 103 T HA -0.156 4.195 4.350 0.000 0.000 0.267 103 T C 1.723 176.473 174.700 0.084 0.000 1.036 103 T CA 1.453 63.623 62.100 0.117 0.000 1.148 103 T CB -0.168 68.824 68.868 0.207 0.000 0.863 103 T HN 0.167 nan 8.240 nan 0.000 0.436 104 L N 0.677 121.966 121.223 0.110 0.000 2.083 104 L HA -0.132 4.208 4.340 0.000 0.000 0.209 104 L C 3.033 179.904 176.870 0.002 0.000 1.083 104 L CA 1.023 55.906 54.840 0.072 0.000 0.752 104 L CB -0.465 41.676 42.059 0.137 0.000 0.899 104 L HN 0.184 nan 8.230 nan 0.000 0.433 105 Q N -0.118 119.675 119.800 -0.012 0.000 2.084 105 Q HA -0.135 4.206 4.340 0.000 0.000 0.202 105 Q C 2.258 178.216 176.000 -0.069 0.000 0.978 105 Q CA 1.673 57.451 55.803 -0.043 0.000 0.844 105 Q CB -0.195 28.520 28.738 -0.040 0.000 0.898 105 Q HN 0.549 nan 8.270 nan 0.000 0.426 106 I N 0.694 121.220 120.570 -0.073 0.000 2.235 106 I HA -0.224 3.946 4.170 0.000 0.000 0.241 106 I C 1.615 177.670 176.117 -0.104 0.000 1.085 106 I CA 0.832 62.057 61.300 -0.125 0.000 1.378 106 I CB -0.233 37.663 38.000 -0.172 0.000 1.076 106 I HN 0.119 nan 8.210 nan 0.000 0.415 107 N N 0.327 118.986 118.700 -0.069 0.000 2.270 107 N HA -0.100 4.640 4.740 0.000 0.000 0.181 107 N C 1.462 176.913 175.510 -0.099 0.000 1.016 107 N CA 1.131 54.134 53.050 -0.077 0.000 0.870 107 N CB 0.029 38.470 38.487 -0.077 0.000 0.979 107 N HN 0.201 nan 8.380 nan 0.000 0.431 108 L N -0.782 120.380 121.223 -0.101 0.000 2.541 108 L HA 0.246 4.586 4.340 0.000 0.000 0.187 108 L C 1.751 178.505 176.870 -0.194 0.000 1.098 108 L CA 0.666 55.424 54.840 -0.137 0.000 0.846 108 L CB -0.715 41.284 42.059 -0.100 0.000 1.151 108 L HN -0.187 nan 8.230 nan 0.000 0.492 109 V N -0.105 119.719 119.914 -0.151 0.000 2.287 109 V HA -0.260 3.861 4.120 0.000 0.000 0.248 109 V C 2.503 178.485 176.094 -0.186 0.000 1.053 109 V CA 2.150 64.348 62.300 -0.170 0.000 1.027 109 V CB -0.946 30.814 31.823 -0.105 0.000 0.646 109 V HN 0.485 nan 8.190 nan 0.000 0.447 110 S N -0.552 115.063 115.700 -0.142 0.000 2.428 110 S HA -0.096 4.375 4.470 0.000 0.000 0.230 110 S C 1.944 176.471 174.600 -0.122 0.000 1.014 110 S CA 1.065 59.194 58.200 -0.117 0.000 0.957 110 S CB 0.038 63.178 63.200 -0.101 0.000 0.784 110 S HN 0.391 nan 8.310 nan 0.000 0.499 111 V N 1.916 121.737 119.914 -0.155 0.000 2.358 111 V HA -0.124 3.996 4.120 0.000 0.000 0.246 111 V C 1.984 177.923 176.094 -0.259 0.000 1.047 111 V CA 1.408 63.625 62.300 -0.138 0.000 1.035 111 V CB -0.535 31.222 31.823 -0.110 0.000 0.658 111 V HN 0.459 nan 8.190 nan 0.000 0.452 112 I N -0.189 120.067 120.570 -0.523 0.000 2.202 112 I HA -0.217 3.954 4.170 0.000 0.000 0.242 112 I C 2.730 178.511 176.117 -0.560 0.000 1.091 112 I CA 1.776 62.528 61.300 -0.912 0.000 1.368 112 I CB -0.482 36.857 38.000 -1.102 0.000 1.058 112 I HN 0.328 nan 8.210 nan 0.000 0.410 113 S N 0.853 116.364 115.700 -0.314 0.000 2.359 113 S HA -0.151 4.319 4.470 0.000 0.000 0.224 113 S C 2.135 176.671 174.600 -0.107 0.000 1.035 113 S CA 1.777 59.889 58.200 -0.146 0.000 1.018 113 S CB -0.728 62.415 63.200 -0.096 0.000 0.876 113 S HN 0.539 nan 8.310 nan 0.000 0.448 114 G N 0.139 108.898 108.800 -0.069 0.000 2.402 114 G HA2 -0.134 3.826 3.960 0.000 0.000 0.216 114 G HA3 -0.134 3.826 3.960 0.000 0.000 0.216 114 G C 1.530 176.461 174.900 0.052 0.000 1.162 114 G CA 1.409 46.527 45.100 0.031 0.000 0.777 114 G HN 0.553 nan 8.290 nan 0.000 0.539 115 T N 0.490 115.082 114.554 0.063 0.000 2.665 115 T HA -0.172 4.179 4.350 0.000 0.000 0.268 115 T C 2.133 176.970 174.700 0.229 0.000 1.035 115 T CA 1.381 63.578 62.100 0.163 0.000 1.151 115 T CB -0.338 68.704 68.868 0.291 0.000 0.862 115 T HN 0.272 nan 8.240 nan 0.000 0.438 116 Y N 1.065 121.399 120.300 0.057 0.000 2.224 116 Y HA 0.076 4.626 4.550 0.000 0.000 0.289 116 Y C 2.215 178.064 175.900 -0.086 0.000 1.146 116 Y CA -0.118 57.987 58.100 0.009 0.000 1.182 116 Y CB -0.992 37.468 38.460 0.000 0.000 0.983 116 Y HN 0.199 nan 8.280 nan 0.000 0.524 117 L N -1.185 119.995 121.223 -0.072 0.000 2.056 117 L HA -0.125 4.216 4.340 0.000 0.000 0.207 117 L C 2.699 179.497 176.870 -0.120 0.000 1.078 117 L CA 1.272 55.901 54.840 -0.352 0.000 0.749 117 L CB -1.073 40.308 42.059 -1.131 0.000 0.901 117 L HN 0.223 nan 8.230 nan 0.000 0.433 118 G N 0.130 108.943 108.800 0.021 0.000 2.469 118 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 118 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 118 G C 1.608 176.643 174.900 0.225 0.000 1.150 118 G CA 0.760 46.043 45.100 0.305 0.000 0.763 118 G HN 0.249 nan 8.290 nan 0.000 0.561 119 L N 0.241 121.559 121.223 0.158 0.000 2.093 119 L HA -0.033 4.307 4.340 0.000 0.000 0.208 119 L C 2.516 179.418 176.870 0.053 0.000 1.085 119 L CA 0.942 55.845 54.840 0.105 0.000 0.755 119 L CB -0.378 41.743 42.059 0.104 0.000 0.904 119 L HN 0.084 nan 8.230 nan 0.000 0.435 120 D N -0.485 119.924 120.400 0.016 0.000 2.123 120 D HA -0.215 4.426 4.640 0.000 0.000 0.196 120 D C 2.033 178.234 176.300 -0.165 0.000 0.992 120 D CA 1.706 55.635 54.000 -0.117 0.000 0.833 120 D CB -0.116 40.556 40.800 -0.214 0.000 0.954 120 D HN 0.331 nan 8.370 nan 0.000 0.455 121 Y N -0.315 120.012 120.300 0.044 0.000 2.269 121 Y HA 0.120 4.670 4.550 0.000 0.000 0.294 121 Y C 2.496 178.432 175.900 0.060 0.000 1.120 121 Y CA 0.648 58.792 58.100 0.074 0.000 1.159 121 Y CB -0.074 38.473 38.460 0.145 0.000 1.024 121 Y HN -0.116 nan 8.280 nan 0.000 0.532 122 M N -1.064 118.667 119.600 0.219 0.000 2.501 122 M HA 0.034 4.514 4.480 0.000 0.000 0.261 122 M C 0.484 176.828 176.300 0.073 0.000 1.129 122 M CA 0.246 55.626 55.300 0.134 0.000 1.126 122 M CB -0.031 32.640 32.600 0.119 0.000 1.359 122 M HN -0.122 nan 8.290 nan 0.000 0.471 123 S N 1.538 117.270 115.700 0.054 0.000 2.546 123 S HA 0.028 4.498 4.470 0.000 0.000 0.290 123 S C 1.036 175.645 174.600 0.015 0.000 1.290 123 S CA 0.003 58.217 58.200 0.023 0.000 1.069 123 S CB 0.851 64.053 63.200 0.004 0.000 0.846 123 S HN 0.270 nan 8.310 nan 0.000 0.495 124 K N 1.770 122.176 120.400 0.011 0.000 2.152 124 K HA -0.151 4.169 4.320 0.000 0.000 0.206 124 K C 1.706 178.305 176.600 -0.001 0.000 1.048 124 K CA 1.060 57.352 56.287 0.008 0.000 0.933 124 K CB -0.031 32.472 32.500 0.006 0.000 0.721 124 K HN 0.490 nan 8.250 nan 0.000 0.447 125 Q N 0.289 120.083 119.800 -0.009 0.000 2.436 125 Q HA -0.017 4.323 4.340 0.000 0.000 0.209 125 Q C 0.674 176.659 176.000 -0.025 0.000 0.965 125 Q CA 0.841 56.633 55.803 -0.018 0.000 0.910 125 Q CB 0.032 28.756 28.738 -0.023 0.000 0.980 125 Q HN 0.287 nan 8.270 nan 0.000 0.491 126 N N -0.469 118.215 118.700 -0.026 0.000 2.235 126 N HA 0.145 4.885 4.740 0.000 0.000 0.209 126 N C 0.592 176.085 175.510 -0.028 0.000 1.122 126 N CA 0.719 53.745 53.050 -0.041 0.000 0.845 126 N CB 1.213 39.664 38.487 -0.061 0.000 1.004 126 N HN 0.331 nan 8.380 nan 0.000 0.499 127 G N -0.554 108.240 108.800 -0.009 0.000 2.157 127 G HA2 -0.204 3.756 3.960 0.000 0.000 0.248 127 G HA3 -0.204 3.756 3.960 0.000 0.000 0.248 127 G C 0.532 175.447 174.900 0.025 0.000 0.979 127 G CA 0.032 45.135 45.100 0.004 0.000 0.650 127 G HN 0.594 nan 8.290 nan 0.000 0.529 128 G N -0.240 108.579 108.800 0.033 0.000 2.525 128 G HA2 0.611 4.571 3.960 0.000 0.000 0.287 128 G HA3 0.611 4.571 3.960 0.000 0.000 0.287 128 G C 0.596 175.518 174.900 0.038 0.000 1.350 128 G CA 0.365 45.497 45.100 0.054 0.000 1.039 128 G HN 0.854 nan 8.290 nan 0.000 0.513 129 E N -1.253 118.970 120.200 0.038 0.000 2.693 129 E HA 0.445 4.795 4.350 0.000 0.000 0.214 129 E C 0.773 177.386 176.600 0.021 0.000 0.990 129 E CA -0.061 56.355 56.400 0.027 0.000 1.047 129 E CB 0.109 29.824 29.700 0.025 0.000 1.039 129 E HN 1.292 nan 8.360 nan 0.000 0.475 130 G N -0.550 108.264 108.800 0.023 0.000 2.710 130 G HA2 0.224 4.184 3.960 0.000 0.000 0.668 130 G HA3 0.224 4.184 3.960 0.000 0.000 0.668 130 G C 0.079 174.977 174.900 -0.004 0.000 1.320 130 G CA -0.438 44.669 45.100 0.012 0.000 0.860 130 G HN 0.935 nan 8.290 nan 0.000 0.538 131 G N -1.476 107.305 108.800 -0.030 0.000 2.360 131 G HA2 0.626 4.586 3.960 0.000 0.000 0.276 131 G HA3 0.626 4.586 3.960 0.000 0.000 0.276 131 G C -1.423 173.433 174.900 -0.074 0.000 1.256 131 G CA 0.237 45.300 45.100 -0.062 0.000 0.890 131 G HN 2.064 nan 8.290 nan 0.000 0.486 132 I N -0.174 120.356 120.570 -0.067 0.000 2.722 132 I HA 0.717 4.887 4.170 0.000 0.000 0.295 132 I C -1.431 174.670 176.117 -0.027 0.000 1.161 132 I CA -1.336 59.928 61.300 -0.059 0.000 1.032 132 I CB 1.941 39.883 38.000 -0.097 0.000 1.244 132 I HN 0.490 nan 8.210 nan 0.000 0.421 133 I N 7.759 128.325 120.570 -0.007 0.000 2.436 133 I HA 0.427 4.597 4.170 0.000 0.000 0.289 133 I C -1.138 174.979 176.117 0.001 0.000 1.010 133 I CA -0.605 60.707 61.300 0.020 0.000 1.098 133 I CB 1.977 40.014 38.000 0.063 0.000 1.266 133 I HN 0.366 nan 8.210 nan 0.000 0.434 134 I N 6.309 126.871 120.570 -0.014 0.000 2.418 134 I HA 0.345 4.515 4.170 0.000 0.000 0.287 134 I C -0.456 175.666 176.117 0.007 0.000 1.008 134 I CA -0.344 60.938 61.300 -0.031 0.000 1.104 134 I CB 1.362 39.295 38.000 -0.111 0.000 1.264 134 I HN 0.423 nan 8.210 nan 0.000 0.438 135 N N 6.719 125.438 118.700 0.032 0.000 2.400 135 N HA 0.439 5.179 4.740 0.000 0.000 0.288 135 N C -0.787 174.756 175.510 0.054 0.000 1.024 135 N CA -0.649 52.435 53.050 0.057 0.000 0.894 135 N CB 1.875 40.414 38.487 0.086 0.000 1.173 135 N HN 0.370 nan 8.380 nan 0.000 0.487 136 M N 1.339 120.980 119.600 0.070 0.000 2.193 136 M HA 0.150 4.630 4.480 0.000 0.000 0.342 136 M C 1.021 177.335 176.300 0.023 0.000 1.413 136 M CA 0.173 55.520 55.300 0.079 0.000 1.191 136 M CB 0.029 32.703 32.600 0.123 0.000 1.633 136 M HN 0.473 nan 8.290 nan 0.000 0.458 137 S N 2.381 118.085 115.700 0.006 0.000 2.389 137 S HA 0.650 5.121 4.470 0.000 0.000 0.230 137 S C 0.109 174.689 174.600 -0.033 0.000 1.197 137 S CA -0.199 57.978 58.200 -0.039 0.000 1.092 137 S CB 0.968 64.143 63.200 -0.040 0.000 1.050 137 S HN 0.772 nan 8.310 nan 0.000 0.466 138 S N -1.718 113.955 115.700 -0.045 0.000 2.615 138 S HA 0.341 4.811 4.470 0.000 0.000 0.268 138 S C 0.342 174.909 174.600 -0.055 0.000 1.146 138 S CA -0.561 57.631 58.200 -0.013 0.000 0.818 138 S CB -0.151 63.095 63.200 0.077 0.000 1.111 138 S HN 0.545 nan 8.310 nan 0.000 0.465 139 L N 1.830 123.005 121.223 -0.080 0.000 2.187 139 L HA -0.060 4.280 4.340 0.000 0.000 0.213 139 L C 2.708 179.545 176.870 -0.054 0.000 1.100 139 L CA 1.678 56.454 54.840 -0.107 0.000 0.765 139 L CB -0.764 41.192 42.059 -0.172 0.000 0.904 139 L HN 0.836 nan 8.230 nan 0.000 0.437 140 A N 0.155 122.986 122.820 0.018 0.000 2.225 140 A HA -0.066 4.254 4.320 0.000 0.000 0.215 140 A C 2.201 179.842 177.584 0.095 0.000 1.164 140 A CA 1.346 53.449 52.037 0.110 0.000 0.710 140 A CB -0.767 18.391 19.000 0.263 0.000 0.780 140 A HN 0.462 nan 8.150 nan 0.000 0.473 141 G N -1.313 107.445 108.800 -0.071 0.000 2.777 141 G HA2 0.242 4.202 3.960 0.000 0.000 0.211 141 G HA3 0.242 4.202 3.960 0.000 0.000 0.211 141 G C 1.142 175.615 174.900 -0.711 0.000 1.149 141 G CA 0.607 45.546 45.100 -0.269 0.000 0.785 141 G HN 0.451 nan 8.290 nan 0.000 0.536 142 L N -0.789 120.206 121.223 -0.380 0.000 2.803 142 L HA 0.474 4.815 4.340 0.000 0.000 0.246 142 L C 0.724 177.557 176.870 -0.061 0.000 1.100 142 L CA 0.009 54.688 54.840 -0.268 0.000 0.919 142 L CB 0.253 42.230 42.059 -0.136 0.000 1.285 142 L HN 0.262 nan 8.230 nan 0.000 0.522 143 M N -1.831 117.804 119.600 0.058 0.000 2.618 143 M HA 0.685 5.165 4.480 0.000 0.000 0.281 143 M C -2.953 173.447 176.300 0.167 0.000 1.267 143 M CA -1.859 53.505 55.300 0.107 0.000 0.845 143 M CB 1.843 34.456 32.600 0.022 0.000 1.732 143 M HN -0.363 nan 8.290 nan 0.000 0.461 144 P HA 0.374 nan 4.420 nan 0.000 0.274 144 P C -1.137 176.180 177.300 0.029 0.000 1.237 144 P CA -0.488 62.631 63.100 0.032 0.000 0.793 144 P CB 0.919 32.608 31.700 -0.017 0.000 0.977 145 V N 1.510 121.426 119.914 0.004 0.000 2.357 145 V HA 0.319 4.439 4.120 0.000 0.000 0.281 145 V C 1.245 177.284 176.094 -0.091 0.000 1.015 145 V CA -0.351 61.949 62.300 -0.001 0.000 0.827 145 V CB 0.573 32.428 31.823 0.052 0.000 1.018 145 V HN 0.678 nan 8.190 nan 0.000 0.432 146 A N 3.310 126.072 122.820 -0.097 0.000 1.948 146 A HA -0.195 4.125 4.320 0.000 0.000 0.220 146 A C 1.796 179.213 177.584 -0.277 0.000 1.177 146 A CA 1.823 53.759 52.037 -0.168 0.000 0.636 146 A CB -0.138 18.765 19.000 -0.162 0.000 0.815 146 A HN 0.779 nan 8.150 nan 0.000 0.449 147 Q N -0.794 118.878 119.800 -0.213 0.000 2.360 147 Q HA 0.151 4.491 4.340 0.000 0.000 0.202 147 Q C 0.116 175.855 176.000 -0.436 0.000 0.915 147 Q CA 0.547 56.203 55.803 -0.246 0.000 0.943 147 Q CB 0.453 29.201 28.738 0.016 0.000 1.064 147 Q HN 0.776 nan 8.270 nan 0.000 0.511 148 Q N -0.818 118.759 119.800 -0.372 0.000 2.903 148 Q HA 0.184 4.524 4.340 0.000 0.000 0.342 148 Q C -2.199 173.702 176.000 -0.165 0.000 0.808 148 Q CA -1.164 54.502 55.803 -0.228 0.000 1.004 148 Q CB 1.135 29.831 28.738 -0.070 0.000 1.470 148 Q HN 0.080 nan 8.270 nan 0.000 0.387 149 P HA -0.136 nan 4.420 nan 0.000 0.219 149 P C 1.224 178.457 177.300 -0.112 0.000 1.150 149 P CA 0.818 63.790 63.100 -0.213 0.000 0.814 149 P CB 0.411 31.957 31.700 -0.256 0.000 0.787 150 V N -1.566 118.313 119.914 -0.058 0.000 2.407 150 V HA -0.215 3.905 4.120 0.000 0.000 0.245 150 V C 2.279 178.435 176.094 0.103 0.000 1.041 150 V CA 1.287 63.597 62.300 0.017 0.000 1.040 150 V CB -1.338 30.543 31.823 0.097 0.000 0.671 150 V HN 0.012 nan 8.190 nan 0.000 0.455 151 Y N 0.426 120.734 120.300 0.014 0.000 2.114 151 Y HA -0.373 4.177 4.550 0.000 0.000 0.282 151 Y C 2.747 178.664 175.900 0.028 0.000 1.165 151 Y CA 2.134 60.253 58.100 0.031 0.000 1.148 151 Y CB -0.697 37.781 38.460 0.031 0.000 0.972 151 Y HN 0.326 nan 8.280 nan 0.000 0.504 152 C N 0.474 119.868 119.300 0.158 0.000 2.413 152 C HA -0.184 4.276 4.460 0.000 0.000 0.276 152 C C 2.965 177.967 174.990 0.020 0.000 1.236 152 C CA 1.647 60.720 59.018 0.092 0.000 1.735 152 C CB -1.833 25.923 27.740 0.027 0.000 2.031 152 C HN 0.734 nan 8.230 nan 0.000 0.474 153 A N 0.837 123.621 122.820 -0.060 0.000 1.883 153 A HA -0.191 4.129 4.320 0.000 0.000 0.217 153 A C 2.438 180.018 177.584 -0.008 0.000 1.186 153 A CA 3.024 55.021 52.037 -0.067 0.000 0.624 153 A CB -1.342 17.618 19.000 -0.067 0.000 0.822 153 A HN 0.986 nan 8.150 nan 0.000 0.444 154 S N -0.377 115.299 115.700 -0.040 0.000 2.370 154 S HA -0.192 4.278 4.470 0.000 0.000 0.226 154 S C 1.850 176.392 174.600 -0.098 0.000 1.033 154 S CA 1.539 59.694 58.200 -0.074 0.000 1.011 154 S CB -0.278 62.855 63.200 -0.111 0.000 0.852 154 S HN 0.470 nan 8.310 nan 0.000 0.457 155 K N 0.648 120.963 120.400 -0.141 0.000 2.116 155 K HA 0.058 4.378 4.320 0.000 0.000 0.203 155 K C 2.055 178.644 176.600 -0.018 0.000 1.052 155 K CA 1.334 57.543 56.287 -0.130 0.000 0.952 155 K CB -0.822 31.546 32.500 -0.219 0.000 0.729 155 K HN 0.554 nan 8.250 nan 0.000 0.446 156 H N 0.263 119.294 119.070 -0.065 0.000 2.353 156 H HA -0.047 4.509 4.556 0.000 0.000 0.300 156 H C 2.121 177.445 175.328 -0.005 0.000 1.090 156 H CA 1.832 57.867 56.048 -0.022 0.000 1.327 156 H CB -0.571 29.179 29.762 -0.020 0.000 1.383 156 H HN 0.359 nan 8.280 nan 0.000 0.508 157 G N 0.454 109.320 108.800 0.109 0.000 2.476 157 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 157 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 157 G C 1.730 176.673 174.900 0.071 0.000 1.164 157 G CA 1.296 46.433 45.100 0.061 0.000 0.768 157 G HN 0.379 nan 8.290 nan 0.000 0.560 158 I N 0.220 120.812 120.570 0.038 0.000 2.226 158 I HA -0.166 4.004 4.170 0.000 0.000 0.245 158 I C 2.798 178.974 176.117 0.098 0.000 1.100 158 I CA 0.479 61.826 61.300 0.077 0.000 1.374 158 I CB -0.287 37.723 38.000 0.016 0.000 1.057 158 I HN 0.050 nan 8.210 nan 0.000 0.413 159 V N 1.044 120.979 119.914 0.036 0.000 2.233 159 V HA -0.254 3.866 4.120 0.000 0.000 0.247 159 V C 2.629 178.734 176.094 0.018 0.000 1.050 159 V CA 2.348 64.658 62.300 0.016 0.000 1.010 159 V CB -1.536 30.273 31.823 -0.024 0.000 0.637 159 V HN 0.574 nan 8.190 nan 0.000 0.444 160 G N -0.951 107.872 108.800 0.039 0.000 2.440 160 G HA2 -0.332 3.629 3.960 0.000 0.000 0.218 160 G HA3 -0.332 3.629 3.960 0.000 0.000 0.218 160 G C 1.555 176.490 174.900 0.060 0.000 1.154 160 G CA 1.139 46.260 45.100 0.035 0.000 0.767 160 G HN 0.480 nan 8.290 nan 0.000 0.552 161 F N 2.254 122.184 119.950 -0.034 0.000 2.075 161 F HA -0.067 4.460 4.527 0.000 0.000 0.297 161 F C 2.828 178.607 175.800 -0.035 0.000 1.113 161 F CA 2.135 60.112 58.000 -0.039 0.000 1.218 161 F CB -0.727 38.233 39.000 -0.066 0.000 0.984 161 F HN 0.115 nan 8.300 nan 0.000 0.472 162 T N 1.220 115.691 114.554 -0.139 0.000 2.652 162 T HA -0.199 4.152 4.350 0.000 0.000 0.267 162 T C 2.061 176.635 174.700 -0.210 0.000 1.039 162 T CA 1.865 63.834 62.100 -0.218 0.000 1.153 162 T CB -0.365 68.485 68.868 -0.030 0.000 0.863 162 T HN 0.267 nan 8.240 nan 0.000 0.428 163 R N 1.009 121.424 120.500 -0.142 0.000 2.091 163 R HA -0.045 4.295 4.340 0.000 0.000 0.238 163 R C 2.943 179.147 176.300 -0.159 0.000 1.136 163 R CA 1.549 57.561 56.100 -0.147 0.000 0.959 163 R CB -0.454 29.733 30.300 -0.189 0.000 0.856 163 R HN 0.286 nan 8.270 nan 0.000 0.437 164 S N 0.877 116.474 115.700 -0.172 0.000 2.356 164 S HA -0.128 4.343 4.470 0.000 0.000 0.223 164 S C 2.145 176.630 174.600 -0.192 0.000 1.032 164 S CA 1.249 59.359 58.200 -0.150 0.000 1.005 164 S CB -0.222 62.918 63.200 -0.099 0.000 0.867 164 S HN 0.485 nan 8.310 nan 0.000 0.449 165 A N 1.586 124.193 122.820 -0.355 0.000 1.933 165 A HA 0.120 4.440 4.320 0.000 0.000 0.218 165 A C 2.337 179.807 177.584 -0.190 0.000 1.175 165 A CA 1.667 53.499 52.037 -0.341 0.000 0.628 165 A CB -1.044 17.559 19.000 -0.662 0.000 0.814 165 A HN 0.506 nan 8.150 nan 0.000 0.444 166 A N -0.086 122.628 122.820 -0.176 0.000 1.902 166 A HA -0.075 4.245 4.320 0.000 0.000 0.217 166 A C 2.164 179.700 177.584 -0.081 0.000 1.181 166 A CA 1.555 53.528 52.037 -0.106 0.000 0.623 166 A CB -0.617 18.329 19.000 -0.090 0.000 0.818 166 A HN 0.482 nan 8.150 nan 0.000 0.443 167 L N -0.853 120.318 121.223 -0.087 0.000 2.046 167 L HA -0.188 4.152 4.340 0.000 0.000 0.208 167 L C 3.119 179.956 176.870 -0.055 0.000 1.077 167 L CA 1.031 55.832 54.840 -0.065 0.000 0.747 167 L CB -0.632 41.389 42.059 -0.065 0.000 0.896 167 L HN 0.439 nan 8.230 nan 0.000 0.432 168 A N 0.247 123.030 122.820 -0.060 0.000 1.908 168 A HA -0.225 4.095 4.320 0.000 0.000 0.218 168 A C 2.562 180.123 177.584 -0.040 0.000 1.181 168 A CA 1.895 53.904 52.037 -0.045 0.000 0.627 168 A CB -0.793 18.182 19.000 -0.042 0.000 0.818 168 A HN 0.409 nan 8.150 nan 0.000 0.445 169 A N 0.267 123.061 122.820 -0.043 0.000 1.908 169 A HA -0.246 4.075 4.320 0.000 0.000 0.218 169 A C 1.935 179.503 177.584 -0.027 0.000 1.181 169 A CA 1.972 53.990 52.037 -0.031 0.000 0.627 169 A CB -0.697 18.285 19.000 -0.030 0.000 0.818 169 A HN 0.570 nan 8.150 nan 0.000 0.445 170 N N 0.230 118.912 118.700 -0.031 0.000 2.084 170 N HA -0.113 4.627 4.740 0.000 0.000 0.190 170 N C 1.669 177.164 175.510 -0.025 0.000 1.030 170 N CA 1.485 54.519 53.050 -0.026 0.000 0.849 170 N CB -0.579 37.890 38.487 -0.030 0.000 1.012 170 N HN 0.521 nan 8.380 nan 0.000 0.423 171 L N 0.257 121.463 121.223 -0.028 0.000 2.083 171 L HA -0.072 4.268 4.340 0.000 0.000 0.209 171 L C 2.104 178.959 176.870 -0.025 0.000 1.083 171 L CA 1.052 55.875 54.840 -0.027 0.000 0.752 171 L CB -0.271 41.770 42.059 -0.029 0.000 0.899 171 L HN 0.166 nan 8.230 nan 0.000 0.433 172 M N -1.052 118.533 119.600 -0.026 0.000 2.558 172 M HA -0.012 4.468 4.480 0.000 0.000 0.255 172 M C 0.448 176.736 176.300 -0.020 0.000 1.113 172 M CA 0.088 55.373 55.300 -0.025 0.000 1.097 172 M CB -0.066 32.517 32.600 -0.028 0.000 1.426 172 M HN 0.198 nan 8.290 nan 0.000 0.488 173 N N 1.051 119.740 118.700 -0.017 0.000 2.705 173 N HA -0.155 4.585 4.740 0.000 0.000 0.255 173 N C 0.645 176.150 175.510 -0.009 0.000 1.008 173 N CA 0.761 53.804 53.050 -0.012 0.000 0.742 173 N CB -0.687 37.793 38.487 -0.011 0.000 0.906 173 N HN 0.510 nan 8.380 nan 0.000 0.541 174 S N -1.282 114.412 115.700 -0.009 0.000 2.489 174 S HA 0.216 4.686 4.470 0.000 0.000 0.228 174 S C 1.771 176.373 174.600 0.004 0.000 0.995 174 S CA 0.801 58.999 58.200 -0.004 0.000 0.934 174 S CB -0.020 63.178 63.200 -0.003 0.000 0.771 174 S HN 1.356 nan 8.310 nan 0.000 0.522 175 G N 0.510 109.312 108.800 0.003 0.000 2.166 175 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 175 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 175 G C 0.007 174.909 174.900 0.004 0.000 0.986 175 G CA 0.312 45.417 45.100 0.008 0.000 0.683 175 G HN 0.718 nan 8.290 nan 0.000 0.527 176 V N 0.875 120.790 119.914 0.002 0.000 2.398 176 V HA 0.539 4.659 4.120 0.000 0.000 0.286 176 V C 0.750 176.838 176.094 -0.009 0.000 1.026 176 V CA -0.792 61.508 62.300 -0.001 0.000 0.868 176 V CB 1.505 33.338 31.823 0.017 0.000 0.982 176 V HN 0.366 nan 8.190 nan 0.000 0.443 177 R N 4.364 124.854 120.500 -0.018 0.000 2.368 177 R HA 0.715 5.055 4.340 0.000 0.000 0.302 177 R C -1.478 174.810 176.300 -0.020 0.000 1.002 177 R CA -0.686 55.403 56.100 -0.018 0.000 0.929 177 R CB 1.361 31.653 30.300 -0.014 0.000 1.073 177 R HN 0.474 nan 8.270 nan 0.000 0.464 178 L N 3.003 124.210 121.223 -0.028 0.000 2.356 178 L HA 0.449 4.789 4.340 0.000 0.000 0.277 178 L C -0.383 176.474 176.870 -0.023 0.000 0.996 178 L CA -0.456 54.365 54.840 -0.031 0.000 0.822 178 L CB 1.537 43.555 42.059 -0.068 0.000 1.256 178 L HN 0.542 nan 8.230 nan 0.000 0.413 179 N N 1.509 120.207 118.700 -0.004 0.000 2.455 179 N HA 0.873 5.613 4.740 0.000 0.000 0.278 179 N C -1.201 174.322 175.510 0.021 0.000 1.291 179 N CA -0.694 52.368 53.050 0.020 0.000 0.780 179 N CB 2.618 41.130 38.487 0.041 0.000 1.520 179 N HN 0.601 nan 8.380 nan 0.000 0.486 180 A N 0.511 123.352 122.820 0.035 0.000 2.423 180 A HA 0.805 5.126 4.320 0.000 0.000 0.304 180 A C -0.909 176.681 177.584 0.011 0.000 1.104 180 A CA -0.567 51.486 52.037 0.026 0.000 0.757 180 A CB 1.029 20.046 19.000 0.028 0.000 1.313 180 A HN 0.569 nan 8.150 nan 0.000 0.423 181 I N 0.223 120.796 120.570 0.006 0.000 2.433 181 I HA 0.340 4.511 4.170 0.000 0.000 0.292 181 I C -0.919 175.186 176.117 -0.020 0.000 1.001 181 I CA -0.406 60.885 61.300 -0.015 0.000 1.119 181 I CB 1.960 39.977 38.000 0.030 0.000 1.289 181 I HN 0.534 nan 8.210 nan 0.000 0.438 182 C N 6.869 126.126 119.300 -0.072 0.000 2.621 182 C HA 0.385 4.845 4.460 0.000 0.000 0.272 182 C C -2.346 172.585 174.990 -0.099 0.000 1.119 182 C CA -1.463 57.506 59.018 -0.083 0.000 1.593 182 C CB -0.341 27.332 27.740 -0.113 0.000 1.749 182 C HN 0.423 nan 8.230 nan 0.000 0.420 183 P HA 0.309 nan 4.420 nan 0.000 0.276 183 P C 0.588 177.819 177.300 -0.115 0.000 1.244 183 P CA 0.472 63.535 63.100 -0.062 0.000 0.801 183 P CB 0.745 32.439 31.700 -0.010 0.000 1.006 184 G N 0.711 109.420 108.800 -0.151 0.000 2.468 184 G HA2 0.225 4.185 3.960 0.000 0.000 0.264 184 G HA3 0.225 4.185 3.960 0.000 0.000 0.264 184 G C -0.660 174.103 174.900 -0.229 0.000 1.460 184 G CA -0.467 44.447 45.100 -0.310 0.000 1.060 184 G HN 0.287 nan 8.290 nan 0.000 0.543 185 F N -0.689 119.288 119.950 0.046 0.000 2.529 185 F HA 0.420 4.947 4.527 0.000 0.000 0.365 185 F C 0.617 176.439 175.800 0.037 0.000 1.102 185 F CA -0.250 57.778 58.000 0.046 0.000 1.271 185 F CB 0.934 39.971 39.000 0.061 0.000 1.120 185 F HN -0.010 nan 8.300 nan 0.000 0.579 186 V N 2.054 122.097 119.914 0.215 0.000 2.789 186 V HA 0.269 4.390 4.120 0.000 0.000 0.311 186 V C -0.339 175.810 176.094 0.091 0.000 1.073 186 V CA -1.305 61.063 62.300 0.114 0.000 0.921 186 V CB 2.023 33.878 31.823 0.055 0.000 1.009 186 V HN 0.611 nan 8.190 nan 0.000 0.426 187 N N 3.539 122.275 118.700 0.060 0.000 2.434 187 N HA 0.322 5.063 4.740 0.000 0.000 0.273 187 N C -0.140 175.383 175.510 0.022 0.000 1.210 187 N CA 0.468 53.541 53.050 0.039 0.000 0.992 187 N CB 0.050 38.555 38.487 0.030 0.000 1.355 187 N HN 1.067 nan 8.380 nan 0.000 0.495 188 T N -1.802 112.767 114.554 0.025 0.000 2.754 188 T HA 0.578 4.928 4.350 0.000 0.000 0.296 188 T C 1.006 175.718 174.700 0.021 0.000 1.205 188 T CA -0.296 61.814 62.100 0.017 0.000 1.009 188 T CB 0.499 69.375 68.868 0.013 0.000 1.368 188 T HN 0.073 nan 8.240 nan 0.000 0.509 189 A N 0.019 122.853 122.820 0.024 0.000 2.024 189 A HA 0.085 4.405 4.320 0.000 0.000 0.220 189 A C 2.186 179.790 177.584 0.033 0.000 1.164 189 A CA 1.463 53.518 52.037 0.029 0.000 0.643 189 A CB -1.249 17.775 19.000 0.040 0.000 0.806 189 A HN 0.785 nan 8.150 nan 0.000 0.451 190 I N -1.189 119.404 120.570 0.038 0.000 2.286 190 I HA -0.231 3.939 4.170 0.000 0.000 0.248 190 I C 2.306 178.426 176.117 0.006 0.000 1.115 190 I CA 0.861 62.179 61.300 0.029 0.000 1.392 190 I CB -0.125 37.903 38.000 0.046 0.000 1.065 190 I HN 0.297 nan 8.210 nan 0.000 0.418 191 L N 0.765 121.999 121.223 0.018 0.000 2.083 191 L HA -0.224 4.116 4.340 0.000 0.000 0.209 191 L C 2.283 179.145 176.870 -0.014 0.000 1.083 191 L CA 1.870 56.713 54.840 0.005 0.000 0.752 191 L CB -0.654 41.416 42.059 0.018 0.000 0.899 191 L HN 0.246 nan 8.230 nan 0.000 0.433 192 E N -1.409 118.789 120.200 -0.003 0.000 2.204 192 E HA -0.164 4.186 4.350 0.000 0.000 0.194 192 E C 2.106 178.706 176.600 0.000 0.000 0.989 192 E CA 1.094 57.491 56.400 -0.004 0.000 0.824 192 E CB -0.208 29.493 29.700 0.003 0.000 0.756 192 E HN 0.614 nan 8.360 nan 0.000 0.477 193 S N 1.503 117.206 115.700 0.005 0.000 2.474 193 S HA -0.132 4.339 4.470 0.000 0.000 0.235 193 S C 2.120 176.726 174.600 0.010 0.000 0.997 193 S CA 0.757 58.965 58.200 0.014 0.000 0.949 193 S CB -0.778 62.435 63.200 0.021 0.000 0.766 193 S HN 0.489 nan 8.310 nan 0.000 0.517 194 I N -0.968 119.599 120.570 -0.005 0.000 2.916 194 I HA 0.065 4.235 4.170 0.000 0.000 0.267 194 I C 1.638 177.765 176.117 0.015 0.000 1.263 194 I CA 1.086 62.388 61.300 0.003 0.000 1.471 194 I CB -0.281 37.712 38.000 -0.012 0.000 1.089 194 I HN 0.041 nan 8.210 nan 0.000 0.468 195 E N 1.901 122.106 120.200 0.008 0.000 2.481 195 E HA 0.088 4.439 4.350 0.000 0.000 0.195 195 E C -0.022 176.586 176.600 0.013 0.000 1.047 195 E CA 0.464 56.868 56.400 0.007 0.000 0.867 195 E CB 0.079 29.778 29.700 -0.001 0.000 0.858 195 E HN 0.629 nan 8.360 nan 0.000 0.513 196 K N 1.018 121.432 120.400 0.023 0.000 2.323 196 K HA 0.139 4.459 4.320 0.000 0.000 0.259 196 K C 0.820 177.443 176.600 0.038 0.000 0.947 196 K CA -0.372 55.930 56.287 0.026 0.000 0.819 196 K CB 2.144 34.660 32.500 0.027 0.000 1.109 196 K HN -0.244 nan 8.250 nan 0.000 0.429 197 E N 2.603 122.822 120.200 0.031 0.000 2.160 197 E HA -0.233 4.117 4.350 0.000 0.000 0.195 197 E C 0.472 177.102 176.600 0.050 0.000 0.991 197 E CA 1.693 58.116 56.400 0.037 0.000 0.810 197 E CB 0.418 30.130 29.700 0.020 0.000 0.742 197 E HN 0.591 nan 8.360 nan 0.000 0.466 198 E N 0.355 120.581 120.200 0.043 0.000 2.130 198 E HA -0.186 4.164 4.350 0.000 0.000 0.196 198 E C 1.583 178.226 176.600 0.072 0.000 0.998 198 E CA 1.841 58.271 56.400 0.050 0.000 0.806 198 E CB -0.141 29.583 29.700 0.040 0.000 0.738 198 E HN 0.329 nan 8.360 nan 0.000 0.459 199 N N -1.636 117.109 118.700 0.076 0.000 2.368 199 N HA 0.084 4.824 4.740 0.000 0.000 0.178 199 N C 0.959 176.543 175.510 0.123 0.000 1.076 199 N CA 0.455 53.561 53.050 0.094 0.000 0.889 199 N CB 0.386 38.916 38.487 0.073 0.000 1.040 199 N HN 0.029 nan 8.380 nan 0.000 0.463 200 M N -0.492 119.183 119.600 0.124 0.000 2.491 200 M HA 0.338 4.819 4.480 0.000 0.000 0.259 200 M C 1.320 177.746 176.300 0.210 0.000 1.163 200 M CA 0.317 55.725 55.300 0.180 0.000 1.109 200 M CB -0.794 31.895 32.600 0.148 0.000 1.353 200 M HN 0.123 nan 8.290 nan 0.000 0.500 201 G N 2.454 111.328 108.800 0.123 0.000 2.611 201 G HA2 -0.386 3.575 3.960 0.000 0.000 0.301 201 G HA3 -0.386 3.575 3.960 0.000 0.000 0.301 201 G C 0.644 175.535 174.900 -0.014 0.000 1.233 201 G CA 0.940 46.081 45.100 0.067 0.000 0.993 201 G HN 0.596 nan 8.290 nan 0.000 0.553 202 Q N -0.728 118.977 119.800 -0.159 0.000 2.376 202 Q HA -0.113 4.228 4.340 0.000 0.000 0.211 202 Q C 1.999 177.812 176.000 -0.311 0.000 0.986 202 Q CA 2.494 58.114 55.803 -0.306 0.000 0.886 202 Q CB -0.252 28.195 28.738 -0.484 0.000 0.927 202 Q HN 0.779 nan 8.270 nan 0.000 0.457 203 Y N -0.479 119.901 120.300 0.133 0.000 2.482 203 Y HA 0.130 4.681 4.550 0.000 0.000 0.270 203 Y C 1.680 177.668 175.900 0.147 0.000 1.152 203 Y CA -0.589 57.632 58.100 0.202 0.000 1.292 203 Y CB 0.070 38.607 38.460 0.129 0.000 1.070 203 Y HN 0.121 nan 8.280 nan 0.000 0.528 204 I N 0.818 121.475 120.570 0.146 0.000 2.335 204 I HA -0.272 3.898 4.170 0.000 0.000 0.251 204 I C 1.942 178.038 176.117 -0.036 0.000 1.129 204 I CA 1.525 62.862 61.300 0.063 0.000 1.402 204 I CB -0.265 37.750 38.000 0.024 0.000 1.069 204 I HN 0.009 nan 8.210 nan 0.000 0.424 205 E N -1.002 119.080 120.200 -0.197 0.000 2.338 205 E HA -0.148 4.203 4.350 0.000 0.000 0.197 205 E C 1.131 177.388 176.600 -0.573 0.000 1.007 205 E CA 0.957 57.080 56.400 -0.461 0.000 0.849 205 E CB -0.518 28.781 29.700 -0.668 0.000 0.774 205 E HN 0.803 nan 8.360 nan 0.000 0.506 206 Y N 0.023 120.384 120.300 0.101 0.000 2.555 206 Y HA 0.230 4.780 4.550 0.000 0.000 0.259 206 Y C 1.895 177.896 175.900 0.169 0.000 1.179 206 Y CA -0.152 58.025 58.100 0.129 0.000 1.230 206 Y CB -0.135 38.338 38.460 0.021 0.000 1.146 206 Y HN 0.153 nan 8.280 nan 0.000 0.526 207 K N -0.427 120.078 120.400 0.176 0.000 2.209 207 K HA -0.176 4.144 4.320 0.000 0.000 0.204 207 K C 0.663 177.339 176.600 0.126 0.000 1.048 207 K CA 2.030 58.397 56.287 0.134 0.000 0.940 207 K CB -0.119 32.423 32.500 0.069 0.000 0.729 207 K HN 0.051 nan 8.250 nan 0.000 0.451 208 D N 1.025 121.504 120.400 0.131 0.000 2.218 208 D HA -0.128 4.512 4.640 0.000 0.000 0.204 208 D C 1.745 178.080 176.300 0.059 0.000 0.976 208 D CA 0.909 54.945 54.000 0.061 0.000 0.853 208 D CB -0.227 40.577 40.800 0.007 0.000 0.939 208 D HN 0.442 nan 8.370 nan 0.000 0.481 209 H N 0.105 119.215 119.070 0.066 0.000 2.353 209 H HA -0.039 4.517 4.556 0.000 0.000 0.300 209 H C 2.324 177.687 175.328 0.059 0.000 1.090 209 H CA 0.749 56.838 56.048 0.070 0.000 1.327 209 H CB 0.183 30.002 29.762 0.095 0.000 1.383 209 H HN 0.211 nan 8.280 nan 0.000 0.508 210 I N 1.095 121.770 120.570 0.174 0.000 2.202 210 I HA -0.253 3.918 4.170 0.000 0.000 0.242 210 I C 2.376 178.455 176.117 -0.063 0.000 1.091 210 I CA 1.219 62.563 61.300 0.073 0.000 1.368 210 I CB -0.243 37.785 38.000 0.047 0.000 1.058 210 I HN 0.157 nan 8.210 nan 0.000 0.410 211 K N 0.702 121.072 120.400 -0.050 0.000 2.063 211 K HA -0.210 4.110 4.320 0.000 0.000 0.208 211 K C 1.701 178.256 176.600 -0.075 0.000 1.048 211 K CA 1.721 57.952 56.287 -0.094 0.000 0.928 211 K CB -0.267 32.200 32.500 -0.055 0.000 0.713 211 K HN 0.274 nan 8.250 nan 0.000 0.442 212 D N 0.735 121.118 120.400 -0.028 0.000 2.117 212 D HA -0.128 4.512 4.640 0.000 0.000 0.197 212 D C 1.877 178.205 176.300 0.046 0.000 0.987 212 D CA 1.209 55.206 54.000 -0.006 0.000 0.829 212 D CB -0.078 40.706 40.800 -0.026 0.000 0.961 212 D HN 0.171 nan 8.370 nan 0.000 0.460 213 M N -0.102 119.550 119.600 0.087 0.000 2.086 213 M HA -0.127 4.354 4.480 0.000 0.000 0.261 213 M C 2.229 178.677 176.300 0.247 0.000 1.067 213 M CA 1.116 56.581 55.300 0.276 0.000 1.116 213 M CB -0.175 32.694 32.600 0.450 0.000 1.348 213 M HN 0.009 nan 8.290 nan 0.000 0.407 214 I N -0.580 119.864 120.570 -0.210 0.000 2.179 214 I HA -0.336 3.834 4.170 0.000 0.000 0.242 214 I C 2.732 178.824 176.117 -0.041 0.000 1.088 214 I CA 1.336 62.419 61.300 -0.362 0.000 1.357 214 I CB -0.532 37.124 38.000 -0.574 0.000 1.051 214 I HN 0.193 nan 8.210 nan 0.000 0.409 215 K N 0.172 120.551 120.400 -0.034 0.000 2.057 215 K HA -0.248 4.072 4.320 0.000 0.000 0.207 215 K C 2.124 178.724 176.600 -0.000 0.000 1.049 215 K CA 1.548 57.828 56.287 -0.012 0.000 0.931 215 K CB -0.812 31.679 32.500 -0.014 0.000 0.714 215 K HN 0.513 nan 8.250 nan 0.000 0.440 216 Y N -0.781 119.455 120.300 -0.107 0.000 2.133 216 Y HA -0.088 4.462 4.550 0.000 0.000 0.287 216 Y C 1.972 177.686 175.900 -0.308 0.000 1.134 216 Y CA 2.105 60.046 58.100 -0.265 0.000 1.133 216 Y CB -0.134 38.063 38.460 -0.438 0.000 0.987 216 Y HN 0.278 nan 8.280 nan 0.000 0.502 217 Y N 0.078 120.548 120.300 0.283 0.000 2.517 217 Y HA 0.299 4.849 4.550 0.000 0.000 0.281 217 Y C 1.425 177.411 175.900 0.144 0.000 1.125 217 Y CA 0.461 58.699 58.100 0.230 0.000 1.283 217 Y CB -0.277 38.392 38.460 0.348 0.000 1.042 217 Y HN 0.237 nan 8.280 nan 0.000 0.547 218 G N 0.784 109.724 108.800 0.234 0.000 2.760 218 G HA2 -0.224 3.736 3.960 0.000 0.000 0.246 218 G HA3 -0.224 3.736 3.960 0.000 0.000 0.246 218 G C -0.941 174.101 174.900 0.236 0.000 1.359 218 G CA -0.474 44.722 45.100 0.160 0.000 0.861 218 G HN 0.099 nan 8.290 nan 0.000 0.541 219 I N 0.010 120.673 120.570 0.156 0.000 2.498 219 I HA 0.440 4.610 4.170 0.000 0.000 0.290 219 I C 0.376 176.562 176.117 0.115 0.000 1.032 219 I CA -0.821 60.577 61.300 0.162 0.000 1.073 219 I CB 1.847 39.907 38.000 0.101 0.000 1.251 219 I HN 0.471 nan 8.210 nan 0.000 0.426 220 L N 4.751 126.043 121.223 0.115 0.000 2.375 220 L HA 0.318 4.658 4.340 0.000 0.000 0.271 220 L C -0.196 176.707 176.870 0.055 0.000 1.107 220 L CA -0.576 54.309 54.840 0.075 0.000 0.806 220 L CB 0.458 42.556 42.059 0.064 0.000 1.146 220 L HN 0.468 nan 8.230 nan 0.000 0.447 221 D N 2.956 123.381 120.400 0.041 0.000 2.304 221 D HA 0.129 4.769 4.640 0.000 0.000 0.250 221 D C -1.621 174.690 176.300 0.018 0.000 1.107 221 D CA -1.348 52.669 54.000 0.028 0.000 0.885 221 D CB 1.527 42.344 40.800 0.028 0.000 1.192 221 D HN 0.246 nan 8.370 nan 0.000 0.436 222 P HA -0.128 nan 4.420 nan 0.000 0.216 222 P C -1.461 175.831 177.300 -0.012 0.000 1.150 222 P CA 1.309 64.387 63.100 -0.037 0.000 0.843 222 P CB -0.525 31.134 31.700 -0.069 0.000 0.787 223 P HA -0.150 nan 4.420 nan 0.000 0.217 223 P C 1.388 178.729 177.300 0.069 0.000 1.148 223 P CA 1.204 64.335 63.100 0.052 0.000 0.828 223 P CB -0.582 31.147 31.700 0.048 0.000 0.783 224 L N -1.521 119.734 121.223 0.054 0.000 2.083 224 L HA -0.159 4.181 4.340 0.000 0.000 0.209 224 L C 2.145 179.061 176.870 0.077 0.000 1.083 224 L CA 1.143 56.017 54.840 0.057 0.000 0.752 224 L CB -0.932 41.154 42.059 0.044 0.000 0.899 224 L HN -0.018 nan 8.230 nan 0.000 0.433 225 I N 0.409 121.032 120.570 0.089 0.000 2.286 225 I HA -0.174 3.996 4.170 0.000 0.000 0.245 225 I C 2.891 179.208 176.117 0.334 0.000 1.104 225 I CA 1.427 62.822 61.300 0.157 0.000 1.397 225 I CB -1.692 36.369 38.000 0.102 0.000 1.072 225 I HN 0.141 nan 8.210 nan 0.000 0.417 226 A N 1.635 124.660 122.820 0.342 0.000 1.940 226 A HA -0.221 4.099 4.320 0.000 0.000 0.219 226 A C 2.082 179.769 177.584 0.171 0.000 1.176 226 A CA 1.804 54.083 52.037 0.403 0.000 0.631 226 A CB -0.757 18.436 19.000 0.321 0.000 0.814 226 A HN 0.431 nan 8.150 nan 0.000 0.446 227 N N 0.362 119.132 118.700 0.118 0.000 2.104 227 N HA -0.143 4.597 4.740 0.000 0.000 0.190 227 N C 1.821 177.358 175.510 0.046 0.000 1.024 227 N CA 1.579 54.670 53.050 0.069 0.000 0.853 227 N CB -0.957 37.565 38.487 0.057 0.000 1.008 227 N HN 0.493 nan 8.380 nan 0.000 0.424 228 G N 1.419 110.248 108.800 0.048 0.000 2.418 228 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 228 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 228 G C 1.620 176.506 174.900 -0.023 0.000 1.158 228 G CA 0.650 45.752 45.100 0.004 0.000 0.771 228 G HN 0.273 nan 8.290 nan 0.000 0.545 229 L N 0.797 121.985 121.223 -0.058 0.000 1.989 229 L HA -0.056 4.284 4.340 0.000 0.000 0.211 229 L C 2.591 179.386 176.870 -0.125 0.000 1.071 229 L CA 1.493 56.205 54.840 -0.213 0.000 0.749 229 L CB -0.347 41.381 42.059 -0.553 0.000 0.890 229 L HN 0.109 nan 8.230 nan 0.000 0.431 230 I N -0.532 119.999 120.570 -0.065 0.000 2.208 230 I HA -0.275 3.895 4.170 0.000 0.000 0.245 230 I C 2.405 178.522 176.117 0.001 0.000 1.097 230 I CA 1.717 62.999 61.300 -0.030 0.000 1.363 230 I CB -1.935 36.065 38.000 0.000 0.000 1.051 230 I HN 0.325 nan 8.210 nan 0.000 0.413 231 T N 1.888 116.455 114.554 0.021 0.000 2.665 231 T HA -0.171 4.180 4.350 0.000 0.000 0.268 231 T C 2.158 176.901 174.700 0.072 0.000 1.035 231 T CA 1.333 63.468 62.100 0.058 0.000 1.151 231 T CB -0.434 68.481 68.868 0.079 0.000 0.862 231 T HN 0.244 nan 8.240 nan 0.000 0.438 232 L N 0.112 121.366 121.223 0.052 0.000 2.042 232 L HA -0.078 4.262 4.340 0.000 0.000 0.210 232 L C 2.486 179.371 176.870 0.025 0.000 1.076 232 L CA 1.280 56.153 54.840 0.055 0.000 0.749 232 L CB -0.618 41.452 42.059 0.018 0.000 0.893 232 L HN 0.278 nan 8.230 nan 0.000 0.432 233 I N -0.363 120.199 120.570 -0.014 0.000 2.226 233 I HA -0.274 3.897 4.170 0.000 0.000 0.245 233 I C 2.353 178.494 176.117 0.040 0.000 1.100 233 I CA 1.446 62.725 61.300 -0.035 0.000 1.374 233 I CB -0.250 37.708 38.000 -0.070 0.000 1.057 233 I HN 0.276 nan 8.210 nan 0.000 0.413 234 E N -0.246 119.998 120.200 0.072 0.000 2.216 234 E HA -0.134 4.216 4.350 0.000 0.000 0.192 234 E C 0.497 177.182 176.600 0.142 0.000 0.988 234 E CA 0.332 56.804 56.400 0.120 0.000 0.834 234 E CB 0.076 29.817 29.700 0.067 0.000 0.772 234 E HN 0.248 nan 8.360 nan 0.000 0.479 235 D N 0.617 121.088 120.400 0.118 0.000 2.441 235 D HA 0.051 4.691 4.640 0.000 0.000 0.221 235 D C 0.447 176.816 176.300 0.115 0.000 1.156 235 D CA 0.222 54.270 54.000 0.081 0.000 0.896 235 D CB 0.651 41.484 40.800 0.055 0.000 1.028 235 D HN 0.172 nan 8.370 nan 0.000 0.509 236 D N 2.607 123.071 120.400 0.106 0.000 2.271 236 D HA -0.176 4.465 4.640 0.000 0.000 0.207 236 D C 1.583 177.918 176.300 0.058 0.000 0.983 236 D CA 1.464 55.541 54.000 0.127 0.000 0.878 236 D CB -0.051 40.679 40.800 -0.117 0.000 0.920 236 D HN 0.487 nan 8.370 nan 0.000 0.479 237 A N -0.743 122.080 122.820 0.005 0.000 2.208 237 A HA 0.443 4.763 4.320 0.000 0.000 0.209 237 A C 1.116 178.675 177.584 -0.041 0.000 1.161 237 A CA -0.059 51.962 52.037 -0.026 0.000 0.782 237 A CB 0.008 18.977 19.000 -0.051 0.000 0.816 237 A HN 0.496 nan 8.150 nan 0.000 0.477 238 L N 1.440 122.650 121.223 -0.022 0.000 2.268 238 L HA 0.355 4.695 4.340 0.000 0.000 0.289 238 L C -0.420 176.446 176.870 -0.007 0.000 1.064 238 L CA -0.488 54.331 54.840 -0.036 0.000 0.824 238 L CB 0.392 42.448 42.059 -0.005 0.000 1.202 238 L HN 0.249 nan 8.230 nan 0.000 0.433 239 N N 1.827 120.514 118.700 -0.021 0.000 2.397 239 N HA 0.484 5.225 4.740 0.000 0.000 0.291 239 N C 0.405 175.903 175.510 -0.020 0.000 1.065 239 N CA 0.429 53.469 53.050 -0.016 0.000 0.884 239 N CB 2.021 40.496 38.487 -0.020 0.000 1.551 239 N HN 0.601 nan 8.380 nan 0.000 0.487 240 G N 1.391 110.181 108.800 -0.018 0.000 2.155 240 G HA2 -0.152 3.808 3.960 0.000 0.000 0.257 240 G HA3 -0.152 3.808 3.960 0.000 0.000 0.257 240 G C 0.273 175.196 174.900 0.037 0.000 0.983 240 G CA 0.341 45.430 45.100 -0.019 0.000 0.676 240 G HN 0.981 nan 8.290 nan 0.000 0.528 241 A N 0.297 123.157 122.820 0.066 0.000 2.440 241 A HA 0.617 4.937 4.320 0.000 0.000 0.251 241 A C 0.485 178.197 177.584 0.214 0.000 1.089 241 A CA 0.042 52.176 52.037 0.161 0.000 0.779 241 A CB 0.271 19.374 19.000 0.171 0.000 1.022 241 A HN 0.635 nan 8.150 nan 0.000 0.492 242 I N 3.658 124.393 120.570 0.276 0.000 2.388 242 I HA 0.181 4.351 4.170 0.000 0.000 0.281 242 I C 0.155 176.327 176.117 0.092 0.000 1.046 242 I CA 0.057 61.462 61.300 0.175 0.000 1.187 242 I CB 0.546 38.677 38.000 0.218 0.000 1.351 242 I HN 0.791 nan 8.210 nan 0.000 0.472 243 M N 6.542 126.122 119.600 -0.033 0.000 2.146 243 M HA 0.255 4.735 4.480 0.000 0.000 0.352 243 M C -0.392 175.682 176.300 -0.377 0.000 1.343 243 M CA -0.014 55.053 55.300 -0.389 0.000 1.115 243 M CB 0.485 32.869 32.600 -0.360 0.000 1.657 243 M HN 0.376 nan 8.290 nan 0.000 0.471 244 K N 5.863 125.916 120.400 -0.580 0.000 2.110 244 K HA 0.649 4.969 4.320 0.000 0.000 0.263 244 K C -1.118 175.188 176.600 -0.489 0.000 0.975 244 K CA -0.493 55.458 56.287 -0.560 0.000 0.895 244 K CB 1.740 33.769 32.500 -0.785 0.000 1.060 244 K HN 0.695 nan 8.250 nan 0.000 0.448 245 I N 2.370 122.806 120.570 -0.225 0.000 2.468 245 I HA 0.194 4.364 4.170 0.000 0.000 0.284 245 I C -0.309 175.810 176.117 0.003 0.000 1.038 245 I CA -0.552 60.707 61.300 -0.069 0.000 1.083 245 I CB 1.960 39.931 38.000 -0.049 0.000 1.223 245 I HN 0.720 nan 8.210 nan 0.000 0.443 246 T N -0.639 113.971 114.554 0.093 0.000 2.887 246 T HA 0.297 4.647 4.350 0.000 0.000 0.292 246 T C 0.978 175.711 174.700 0.055 0.000 1.087 246 T CA -0.129 62.005 62.100 0.057 0.000 1.009 246 T CB 1.773 70.680 68.868 0.065 0.000 1.203 246 T HN 0.604 nan 8.240 nan 0.000 0.518 247 T N -0.955 113.638 114.554 0.065 0.000 2.867 247 T HA -0.064 4.287 4.350 0.000 0.000 0.268 247 T C 1.985 176.718 174.700 0.056 0.000 1.057 247 T CA 1.422 63.568 62.100 0.077 0.000 1.136 247 T CB -0.835 68.105 68.868 0.120 0.000 0.874 247 T HN 0.472 nan 8.240 nan 0.000 0.466 248 S N 1.594 117.324 115.700 0.051 0.000 2.371 248 S HA 0.083 4.553 4.470 0.000 0.000 0.224 248 S C 1.818 176.388 174.600 -0.050 0.000 1.029 248 S CA 0.849 59.061 58.200 0.020 0.000 0.978 248 S CB -0.108 63.108 63.200 0.027 0.000 0.833 248 S HN 0.589 nan 8.310 nan 0.000 0.466 249 K N 0.017 120.351 120.400 -0.110 0.000 2.438 249 K HA 0.307 4.627 4.320 0.000 0.000 0.206 249 K C 1.100 177.642 176.600 -0.097 0.000 1.081 249 K CA 0.324 56.469 56.287 -0.236 0.000 1.053 249 K CB 1.063 33.125 32.500 -0.730 0.000 0.908 249 K HN 0.332 nan 8.250 nan 0.000 0.556 250 G N 2.618 111.422 108.800 0.007 0.000 2.594 250 G HA2 -0.332 3.628 3.960 0.000 0.000 0.297 250 G HA3 -0.332 3.628 3.960 0.000 0.000 0.297 250 G C 0.015 174.999 174.900 0.140 0.000 1.273 250 G CA -0.178 44.955 45.100 0.056 0.000 0.974 250 G HN 0.193 nan 8.290 nan 0.000 0.552 251 I N 3.645 124.254 120.570 0.066 0.000 2.471 251 I HA 0.449 4.619 4.170 0.000 0.000 0.286 251 I C 0.862 176.984 176.117 0.008 0.000 1.079 251 I CA -0.008 61.276 61.300 -0.026 0.000 1.398 251 I CB 0.643 38.599 38.000 -0.074 0.000 1.403 251 I HN 0.861 nan 8.210 nan 0.000 0.530 252 H N 5.025 123.883 119.070 -0.355 0.000 2.918 252 H HA 0.509 5.065 4.556 0.000 0.000 0.303 252 H C -1.933 173.062 175.328 -0.554 0.000 1.380 252 H CA -1.103 54.770 56.048 -0.292 0.000 1.134 252 H CB 1.065 30.776 29.762 -0.085 0.000 1.842 252 H HN 0.277 nan 8.280 nan 0.000 0.533 253 F N 0.051 119.970 119.950 -0.053 0.000 2.551 253 F HA 0.271 4.798 4.527 0.000 0.000 0.316 253 F C 0.362 176.081 175.800 -0.135 0.000 1.089 253 F CA -1.027 56.904 58.000 -0.116 0.000 0.915 253 F CB 2.352 41.326 39.000 -0.043 0.000 1.186 253 F HN 0.428 nan 8.300 nan 0.000 0.456 254 Q N 1.991 121.774 119.800 -0.028 0.000 2.311 254 Q HA 0.101 4.441 4.340 0.000 0.000 0.272 254 Q C -1.122 174.715 176.000 -0.272 0.000 1.012 254 Q CA 0.291 55.955 55.803 -0.231 0.000 0.891 254 Q CB 0.562 29.072 28.738 -0.379 0.000 1.201 254 Q HN 0.449 nan 8.270 nan 0.000 0.391 255 D N 3.457 123.684 120.400 -0.290 0.000 2.392 255 D HA 0.111 4.752 4.640 0.000 0.000 0.228 255 D C -0.820 175.318 176.300 -0.270 0.000 1.074 255 D CA -0.288 53.604 54.000 -0.179 0.000 0.838 255 D CB 0.365 41.128 40.800 -0.063 0.000 1.067 255 D HN 0.635 nan 8.370 nan 0.000 0.511 256 Y N 2.355 122.655 120.300 0.001 0.000 2.468 256 Y HA 0.338 4.888 4.550 0.000 0.000 0.268 256 Y C 1.635 177.505 175.900 -0.049 0.000 1.177 256 Y CA 0.423 58.510 58.100 -0.021 0.000 1.265 256 Y CB 0.225 38.669 38.460 -0.027 0.000 1.103 256 Y HN 0.645 nan 8.280 nan 0.000 0.522 257 G N 0.258 109.097 108.800 0.065 0.000 2.828 257 G HA2 -0.242 3.719 3.960 0.000 0.000 0.463 257 G HA3 -0.242 3.719 3.960 0.000 0.000 0.463 257 G C 0.619 175.529 174.900 0.017 0.000 1.394 257 G CA -0.078 45.036 45.100 0.023 0.000 0.862 257 G HN 0.459 nan 8.290 nan 0.000 0.540 258 S N -1.324 114.374 115.700 -0.002 0.000 2.557 258 S HA 0.334 4.804 4.470 0.000 0.000 0.223 258 S C 0.558 175.148 174.600 -0.017 0.000 0.969 258 S CA 0.622 58.817 58.200 -0.008 0.000 0.927 258 S CB 0.323 63.517 63.200 -0.010 0.000 0.806 258 S HN 0.660 nan 8.310 nan 0.000 0.489 259 K N 2.490 122.875 120.400 -0.026 0.000 2.414 259 K HA 0.210 4.531 4.320 0.000 0.000 0.251 259 K C 0.823 177.391 176.600 -0.053 0.000 1.037 259 K CA -0.249 56.017 56.287 -0.034 0.000 0.980 259 K CB 0.993 33.472 32.500 -0.034 0.000 1.280 259 K HN 0.438 nan 8.250 nan 0.000 0.451 260 E N 1.495 121.671 120.200 -0.039 0.000 2.118 260 E HA -0.220 4.130 4.350 0.000 0.000 0.195 260 E C 0.386 176.969 176.600 -0.028 0.000 0.992 260 E CA 1.167 57.541 56.400 -0.043 0.000 0.804 260 E CB 0.006 29.687 29.700 -0.033 0.000 0.741 260 E HN 0.306 nan 8.360 nan 0.000 0.458 261 N N 0.669 119.373 118.700 0.007 0.000 2.279 261 N HA 0.063 4.803 4.740 0.000 0.000 0.226 261 N C 1.168 176.746 175.510 0.114 0.000 1.126 261 N CA -0.108 53.008 53.050 0.111 0.000 0.846 261 N CB 0.593 39.134 38.487 0.089 0.000 1.050 261 N HN 0.142 nan 8.380 nan 0.000 0.502 262 L N 0.498 121.691 121.223 -0.050 0.000 2.054 262 L HA -0.269 4.071 4.340 0.000 0.000 0.220 262 L C 1.456 178.330 176.870 0.006 0.000 1.081 262 L CA 1.966 56.744 54.840 -0.103 0.000 0.780 262 L CB -0.737 41.135 42.059 -0.311 0.000 0.893 262 L HN 0.299 nan 8.230 nan 0.000 0.438 263 Y N -2.646 117.684 120.300 0.050 0.000 2.509 263 Y HA -0.156 4.394 4.550 0.000 0.000 0.293 263 Y C 1.863 177.665 175.900 -0.163 0.000 1.133 263 Y CA 0.160 58.216 58.100 -0.073 0.000 1.283 263 Y CB -0.107 38.262 38.460 -0.151 0.000 1.001 263 Y HN 0.171 nan 8.280 nan 0.000 0.555 264 F N 0.031 120.062 119.950 0.135 0.000 2.710 264 F HA 0.005 4.532 4.527 0.000 0.000 0.298 264 F C 1.125 176.958 175.800 0.055 0.000 1.137 264 F CA 0.323 58.370 58.000 0.078 0.000 1.444 264 F CB -0.067 38.962 39.000 0.047 0.000 1.111 264 F HN 0.014 nan 8.300 nan 0.000 0.580 265 Q N 0.000 119.922 119.800 0.204 0.000 2.315 265 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 265 Q CA 0.000 55.881 55.803 0.130 0.000 1.022 265 Q CB 0.000 28.794 28.738 0.093 0.000 1.108 265 Q HN 0.000 nan 8.270 nan 0.000 0.481