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 1lbc_1_A DATA FIRST_RESID 3 DATA SEQUENCE NKTVVVTTIL ESPYVMMKKN HEMLEGNERY EGYCVDLAAE IAKHCGFKYK DATA SEQUENCE LTIVGDGKYG ARDADTKIWN GMVGELVYGK ADIAIAPLTI TLVREEVIDF DATA SEQUENCE SKPFMSLGIS IMIKKGTPIE SAEDLSKQTE IAYGTLDSGS TKEFFRRSKI DATA SEQUENCE AVFDKMWTYM RSAEPSVFVR TTAEGVARVR KSKGKYAYLL ESTMNEYIEQ DATA SEQUENCE RKPcDTMKVG GNLDSKGYGI ATPKGSSLGN AVNLAVLKLS EQGLLDKLKN DATA SEQUENCE KWWYDKGEc 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.525 175.510 0.025 0.000 1.280 3 N CA 0.000 53.067 53.050 0.029 0.000 0.885 3 N CB 0.000 nan 38.487 nan 0.000 1.341 4 K N 0.121 120.534 120.400 0.022 0.000 2.435 4 K HA 0.939 5.259 4.320 -0.000 0.000 0.251 4 K C 0.206 176.821 176.600 0.025 0.000 0.954 4 K CA -0.291 56.005 56.287 0.015 0.000 0.820 4 K CB 0.994 33.491 32.500 -0.004 0.000 1.292 4 K HN 0.877 nan 8.250 nan 0.000 0.436 5 T N 2.104 116.675 114.554 0.029 0.000 2.817 5 T HA 0.259 4.609 4.350 -0.000 0.000 0.295 5 T C 0.353 175.066 174.700 0.021 0.000 0.958 5 T CA -0.258 61.873 62.100 0.051 0.000 1.157 5 T CB 0.182 69.071 68.868 0.035 0.000 0.898 5 T HN 0.417 nan 8.240 nan 0.000 0.536 6 V N 5.224 125.150 119.914 0.020 0.000 2.521 6 V HA 0.069 4.189 4.120 -0.000 0.000 0.286 6 V C 0.577 176.673 176.094 0.003 0.000 1.034 6 V CA -0.430 61.811 62.300 -0.097 0.000 1.045 6 V CB 0.828 32.401 31.823 -0.417 0.000 0.974 6 V HN 0.646 nan 8.190 nan 0.000 0.480 7 V N 6.621 126.515 119.914 -0.034 0.000 2.408 7 V HA 0.212 4.332 4.120 -0.000 0.000 0.267 7 V C 0.140 176.228 176.094 -0.011 0.000 1.047 7 V CA -0.276 62.022 62.300 -0.003 0.000 0.937 7 V CB 1.317 33.128 31.823 -0.020 0.000 0.999 7 V HN 0.612 nan 8.190 nan 0.000 0.472 8 V N 4.442 124.379 119.914 0.038 0.000 2.370 8 V HA 0.345 4.465 4.120 -0.000 0.000 0.279 8 V C 0.456 176.535 176.094 -0.024 0.000 1.029 8 V CA -0.220 62.089 62.300 0.015 0.000 0.870 8 V CB 1.697 33.572 31.823 0.087 0.000 0.984 8 V HN 0.906 nan 8.190 nan 0.000 0.451 9 T N 3.865 118.385 114.554 -0.057 0.000 2.837 9 T HA 0.607 4.957 4.350 -0.000 0.000 0.285 9 T C -0.215 174.421 174.700 -0.106 0.000 0.984 9 T CA 0.083 62.135 62.100 -0.080 0.000 1.049 9 T CB 1.263 70.085 68.868 -0.077 0.000 0.947 9 T HN 0.917 nan 8.240 nan 0.000 0.472 10 T N 3.574 118.041 114.554 -0.144 0.000 2.681 10 T HA 0.692 5.041 4.350 -0.000 0.000 0.296 10 T C -1.701 172.866 174.700 -0.222 0.000 1.157 10 T CA -0.676 61.319 62.100 -0.176 0.000 1.025 10 T CB 1.174 69.936 68.868 -0.177 0.000 1.441 10 T HN 0.682 nan 8.240 nan 0.000 0.504 11 I N 1.335 121.757 120.570 -0.247 0.000 2.769 11 I HA 0.529 4.699 4.170 -0.000 0.000 0.298 11 I C -1.152 174.850 176.117 -0.191 0.000 1.128 11 I CA -1.315 59.826 61.300 -0.265 0.000 1.031 11 I CB 1.772 39.502 38.000 -0.450 0.000 1.235 11 I HN 0.576 nan 8.210 nan 0.000 0.423 12 L N 5.884 127.021 121.223 -0.144 0.000 2.433 12 L HA 0.289 4.628 4.340 -0.000 0.000 0.284 12 L C -0.663 176.190 176.870 -0.029 0.000 1.120 12 L CA 0.375 55.167 54.840 -0.080 0.000 0.879 12 L CB -0.100 41.930 42.059 -0.049 0.000 1.232 12 L HN 0.485 nan 8.230 nan 0.000 0.454 13 E N 2.163 122.365 120.200 0.003 0.000 2.313 13 E HA 0.273 4.623 4.350 -0.000 0.000 0.280 13 E C -1.164 175.474 176.600 0.065 0.000 0.898 13 E CA -0.371 56.084 56.400 0.090 0.000 0.803 13 E CB 1.514 31.309 29.700 0.159 0.000 1.286 13 E HN 0.352 nan 8.360 nan 0.000 0.401 14 S N 5.631 121.304 115.700 -0.044 0.000 2.565 14 S HA 0.300 4.770 4.470 -0.000 0.000 0.276 14 S C -1.901 172.215 174.600 -0.805 0.000 1.326 14 S CA -0.833 57.164 58.200 -0.338 0.000 1.045 14 S CB 1.005 64.103 63.200 -0.169 0.000 0.918 14 S HN 0.518 nan 8.310 nan 0.000 0.505 15 P HA 0.210 nan 4.420 nan 0.000 0.262 15 P C -0.154 176.604 177.300 -0.902 0.000 1.651 15 P CA -0.103 62.332 63.100 -1.108 0.000 1.119 15 P CB -0.039 30.884 31.700 -1.295 0.000 1.552 16 Y N 0.097 120.134 120.300 -0.437 0.000 2.153 16 Y HA 0.004 4.554 4.550 -0.000 0.000 0.289 16 Y C 1.439 177.161 175.900 -0.297 0.000 1.127 16 Y CA 1.064 59.011 58.100 -0.255 0.000 1.131 16 Y CB -0.281 38.107 38.460 -0.120 0.000 0.995 16 Y HN -0.239 nan 8.280 nan 0.000 0.505 17 V N 1.291 121.149 119.914 -0.094 0.000 2.612 17 V HA 0.367 4.487 4.120 -0.000 0.000 0.301 17 V C -0.681 175.353 176.094 -0.100 0.000 1.059 17 V CA -0.899 61.322 62.300 -0.133 0.000 0.886 17 V CB 1.691 33.426 31.823 -0.147 0.000 1.007 17 V HN 0.102 nan 8.190 nan 0.000 0.426 18 M N 4.645 124.206 119.600 -0.064 0.000 2.550 18 M HA 0.646 5.126 4.480 -0.000 0.000 0.292 18 M C -0.932 175.419 176.300 0.084 0.000 1.221 18 M CA -0.781 54.518 55.300 -0.002 0.000 0.873 18 M CB 2.462 35.046 32.600 -0.027 0.000 1.727 18 M HN 0.327 nan 8.290 nan 0.000 0.459 19 M N 1.932 121.563 119.600 0.052 0.000 2.200 19 M HA 0.300 4.780 4.480 -0.000 0.000 0.355 19 M C -0.141 176.187 176.300 0.048 0.000 1.283 19 M CA 0.218 55.504 55.300 -0.023 0.000 1.124 19 M CB -0.013 32.438 32.600 -0.249 0.000 1.625 19 M HN 0.556 nan 8.290 nan 0.000 0.463 20 K N 2.000 122.441 120.400 0.068 0.000 2.319 20 K HA 0.124 4.444 4.320 -0.000 0.000 0.265 20 K C 1.462 178.157 176.600 0.158 0.000 1.000 20 K CA 0.265 56.619 56.287 0.111 0.000 0.943 20 K CB 0.469 33.020 32.500 0.084 0.000 0.950 20 K HN 0.698 nan 8.250 nan 0.000 0.485 21 K N 1.119 121.586 120.400 0.113 0.000 2.034 21 K HA -0.236 4.084 4.320 -0.000 0.000 0.214 21 K C 1.547 178.179 176.600 0.053 0.000 1.051 21 K CA 2.567 58.909 56.287 0.090 0.000 0.931 21 K CB -1.702 30.834 32.500 0.059 0.000 0.715 21 K HN 0.836 nan 8.250 nan 0.000 0.446 22 N N 1.175 119.885 118.700 0.017 0.000 2.546 22 N HA 0.328 5.067 4.740 -0.000 0.000 0.286 22 N C 1.037 176.484 175.510 -0.106 0.000 1.259 22 N CA 0.567 53.577 53.050 -0.067 0.000 0.939 22 N CB -0.791 nan 38.487 nan 0.000 1.243 22 N HN 0.901 nan 8.380 nan 0.000 0.511 23 H N -3.007 116.033 119.070 -0.050 0.000 2.457 23 H HA -0.020 4.535 4.556 -0.000 0.000 0.297 23 H C 1.933 177.208 175.328 -0.087 0.000 1.092 23 H CA 2.071 58.061 56.048 -0.096 0.000 1.309 23 H CB -0.285 29.396 29.762 -0.134 0.000 1.382 23 H HN 0.496 nan 8.280 nan 0.000 0.535 24 E N 1.710 121.493 120.200 -0.695 0.000 2.265 24 E HA -0.032 4.318 4.350 -0.000 0.000 0.196 24 E C 1.819 178.316 176.600 -0.171 0.000 0.996 24 E CA 1.519 57.684 56.400 -0.392 0.000 0.832 24 E CB -0.427 nan 29.700 nan 0.000 0.756 24 E HN 0.554 nan 8.360 nan 0.000 0.491 25 M N -0.478 119.036 119.600 -0.143 0.000 2.419 25 M HA 0.402 4.881 4.480 -0.000 0.000 0.252 25 M C -0.058 176.208 176.300 -0.058 0.000 1.143 25 M CA 0.130 55.381 55.300 -0.082 0.000 0.985 25 M CB -0.282 32.276 32.600 -0.070 0.000 1.489 25 M HN 0.170 nan 8.290 nan 0.000 0.484 26 L N -0.571 120.618 121.223 -0.058 0.000 2.279 26 L HA 0.551 4.891 4.340 -0.000 0.000 0.262 26 L C -0.355 176.485 176.870 -0.051 0.000 1.019 26 L CA -0.783 54.029 54.840 -0.046 0.000 0.823 26 L CB 2.065 44.097 42.059 -0.044 0.000 1.358 26 L HN -0.011 nan 8.230 nan 0.000 0.432 27 E N -0.808 119.362 120.200 -0.049 0.000 2.336 27 E HA 0.601 4.951 4.350 -0.000 0.000 0.267 27 E C 0.093 176.661 176.600 -0.053 0.000 0.906 27 E CA 0.104 56.476 56.400 -0.047 0.000 0.781 27 E CB 2.010 31.691 29.700 -0.031 0.000 1.261 27 E HN 0.765 nan 8.360 nan 0.000 0.436 28 G N 1.934 110.711 108.800 -0.038 0.000 2.614 28 G HA2 -0.411 3.548 3.960 -0.000 0.000 0.303 28 G HA3 -0.411 3.548 3.960 -0.000 0.000 0.303 28 G C 0.666 175.568 174.900 0.004 0.000 1.270 28 G CA 0.583 45.675 45.100 -0.013 0.000 0.988 28 G HN 0.625 nan 8.290 nan 0.000 0.551 29 N N 1.621 120.335 118.700 0.023 0.000 2.364 29 N HA -0.046 4.694 4.740 -0.000 0.000 0.183 29 N C 1.850 177.407 175.510 0.078 0.000 1.022 29 N CA 1.526 54.641 53.050 0.108 0.000 0.883 29 N CB -0.229 38.252 38.487 -0.011 0.000 0.965 29 N HN 0.609 nan 8.380 nan 0.000 0.438 30 E N 0.635 120.829 120.200 -0.011 0.000 2.418 30 E HA -0.051 4.298 4.350 -0.000 0.000 0.197 30 E C 1.495 178.045 176.600 -0.083 0.000 1.026 30 E CA 0.263 56.652 56.400 -0.019 0.000 0.862 30 E CB -0.117 29.570 29.700 -0.022 0.000 0.799 30 E HN 0.450 nan 8.360 nan 0.000 0.518 31 R N -0.294 120.054 120.500 -0.254 0.000 2.236 31 R HA 0.003 4.343 4.340 -0.000 0.000 0.208 31 R C 0.154 176.144 176.300 -0.516 0.000 1.036 31 R CA 0.549 56.388 56.100 -0.434 0.000 1.001 31 R CB 0.089 29.958 30.300 -0.719 0.000 0.896 31 R HN 0.129 nan 8.270 nan 0.000 0.464 32 Y N 0.342 120.655 120.300 0.021 0.000 2.549 32 Y HA 0.340 4.890 4.550 -0.000 0.000 0.339 32 Y C 0.074 175.978 175.900 0.006 0.000 1.053 32 Y CA -1.529 56.568 58.100 -0.006 0.000 1.105 32 Y CB 1.324 39.769 38.460 -0.026 0.000 1.258 32 Y HN -0.022 nan 8.280 nan 0.000 0.478 33 E N -0.110 120.174 120.200 0.140 0.000 2.413 33 E HA 0.816 5.165 4.350 -0.000 0.000 0.277 33 E C -0.741 175.694 176.600 -0.275 0.000 0.958 33 E CA -1.218 55.207 56.400 0.042 0.000 0.779 33 E CB 2.605 32.410 29.700 0.176 0.000 1.278 33 E HN 0.947 nan 8.360 nan 0.000 0.456 34 G N 0.124 108.477 108.800 -0.745 0.000 2.361 34 G HA2 -0.132 3.827 3.960 -0.000 0.000 0.331 34 G HA3 -0.132 3.827 3.960 -0.000 0.000 0.331 34 G C -0.598 173.494 174.900 -1.347 0.000 1.324 34 G CA -0.324 43.816 45.100 -1.599 0.000 0.984 34 G HN 0.615 nan 8.290 nan 0.000 0.586 35 Y N -0.070 119.333 120.300 -1.494 0.000 2.114 35 Y HA -0.143 4.407 4.550 -0.000 0.000 0.282 35 Y C 2.970 178.759 175.900 -0.185 0.000 1.165 35 Y CA 3.127 60.873 58.100 -0.590 0.000 1.148 35 Y CB -0.403 37.975 38.460 -0.137 0.000 0.972 35 Y HN 0.556 nan 8.280 nan 0.000 0.504 36 C N -1.092 118.278 119.300 0.117 0.000 2.448 36 C HA -0.046 4.413 4.460 -0.000 0.000 0.280 36 C C 2.743 177.679 174.990 -0.090 0.000 1.398 36 C CA 0.747 59.796 59.018 0.053 0.000 1.774 36 C CB -1.119 26.689 27.740 0.113 0.000 1.888 36 C HN 0.494 nan 8.230 nan 0.000 0.519 37 V N 1.032 120.880 119.914 -0.111 0.000 2.379 37 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 37 V C 2.116 178.195 176.094 -0.024 0.000 1.044 37 V CA 2.086 64.364 62.300 -0.037 0.000 1.036 37 V CB -0.609 31.210 31.823 -0.006 0.000 0.664 37 V HN 0.418 nan 8.190 nan 0.000 0.453 38 D N -0.021 120.346 120.400 -0.055 0.000 2.117 38 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 38 D C 1.935 178.163 176.300 -0.118 0.000 0.987 38 D CA 1.084 55.075 54.000 -0.015 0.000 0.829 38 D CB -0.278 40.571 40.800 0.082 0.000 0.961 38 D HN 0.314 nan 8.370 nan 0.000 0.460 39 L N 0.846 121.920 121.223 -0.249 0.000 2.046 39 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 39 L C 2.090 178.818 176.870 -0.236 0.000 1.077 39 L CA 1.691 56.356 54.840 -0.293 0.000 0.747 39 L CB -0.849 40.953 42.059 -0.428 0.000 0.896 39 L HN -0.026 nan 8.230 nan 0.000 0.432 40 A N -0.329 122.355 122.820 -0.226 0.000 1.883 40 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 40 A C 2.479 179.800 177.584 -0.439 0.000 1.186 40 A CA 2.131 53.974 52.037 -0.324 0.000 0.624 40 A CB -1.285 17.556 19.000 -0.265 0.000 0.822 40 A HN 0.586 nan 8.150 nan 0.000 0.444 41 A N -0.667 122.036 122.820 -0.196 0.000 1.908 41 A HA -0.182 4.137 4.320 -0.000 0.000 0.218 41 A C 2.000 179.509 177.584 -0.124 0.000 1.181 41 A CA 1.816 53.815 52.037 -0.063 0.000 0.627 41 A CB -0.455 18.590 19.000 0.076 0.000 0.818 41 A HN 0.487 nan 8.150 nan 0.000 0.445 42 E N -0.139 120.003 120.200 -0.098 0.000 2.047 42 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 42 E C 2.103 178.696 176.600 -0.012 0.000 0.987 42 E CA 0.922 57.315 56.400 -0.013 0.000 0.799 42 E CB -0.377 29.327 29.700 0.006 0.000 0.752 42 E HN 0.547 nan 8.360 nan 0.000 0.449 43 I N 1.177 121.663 120.570 -0.141 0.000 2.163 43 I HA -0.236 3.934 4.170 -0.000 0.000 0.243 43 I C 2.431 178.329 176.117 -0.365 0.000 1.085 43 I CA 1.182 62.388 61.300 -0.157 0.000 1.347 43 I CB -1.488 36.431 38.000 -0.134 0.000 1.044 43 I HN -0.047 nan 8.210 nan 0.000 0.408 44 A N 1.006 123.437 122.820 -0.649 0.000 1.902 44 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 44 A C 2.661 179.828 177.584 -0.696 0.000 1.181 44 A CA 2.712 54.004 52.037 -1.242 0.000 0.623 44 A CB -0.878 17.569 19.000 -0.923 0.000 0.818 44 A HN 0.433 nan 8.150 nan 0.000 0.443 45 K N -0.742 119.445 120.400 -0.356 0.000 2.026 45 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 45 K C 1.949 178.371 176.600 -0.296 0.000 1.048 45 K CA 1.777 57.902 56.287 -0.271 0.000 0.929 45 K CB -1.242 31.116 32.500 -0.237 0.000 0.713 45 K HN 0.797 nan 8.250 nan 0.000 0.439 46 H N -1.063 117.896 119.070 -0.185 0.000 2.462 46 H HA 0.018 4.574 4.556 -0.000 0.000 0.292 46 H C 2.031 177.296 175.328 -0.105 0.000 1.049 46 H CA 1.424 57.401 56.048 -0.118 0.000 1.334 46 H CB -0.063 29.645 29.762 -0.090 0.000 1.404 46 H HN 0.529 nan 8.280 nan 0.000 0.544 47 C N -0.086 119.172 119.300 -0.069 0.000 2.696 47 C HA 0.242 4.702 4.460 -0.000 0.000 0.264 47 C C 1.552 176.546 174.990 0.006 0.000 1.288 47 C CA 0.561 59.583 59.018 0.006 0.000 1.717 47 C CB -0.574 27.244 27.740 0.130 0.000 1.893 47 C HN 0.782 nan 8.230 nan 0.000 0.577 48 G N 1.852 110.576 108.800 -0.127 0.000 2.298 48 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.287 48 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.287 48 G C -0.386 174.552 174.900 0.064 0.000 1.075 48 G CA 0.500 45.570 45.100 -0.050 0.000 0.960 48 G HN 0.797 nan 8.290 nan 0.000 0.502 49 F N -2.491 117.486 119.950 0.044 0.000 2.599 49 F HA 0.941 5.468 4.527 -0.000 0.000 0.311 49 F C -0.208 175.671 175.800 0.131 0.000 1.076 49 F CA -1.791 56.247 58.000 0.064 0.000 0.937 49 F CB 0.670 39.700 39.000 0.049 0.000 1.282 49 F HN 0.416 nan 8.300 nan 0.000 0.460 50 K N 1.365 122.023 120.400 0.430 0.000 2.118 50 K HA 0.746 5.066 4.320 -0.000 0.000 0.264 50 K C -1.599 175.311 176.600 0.516 0.000 1.000 50 K CA 0.121 56.607 56.287 0.332 0.000 0.929 50 K CB 0.664 33.248 32.500 0.140 0.000 1.021 50 K HN 1.154 nan 8.250 nan 0.000 0.463 51 Y N -2.017 118.413 120.300 0.215 0.000 2.625 51 Y HA 0.700 5.250 4.550 -0.000 0.000 0.338 51 Y C -0.608 175.354 175.900 0.103 0.000 1.123 51 Y CA -1.647 56.566 58.100 0.190 0.000 1.046 51 Y CB 1.730 40.379 38.460 0.316 0.000 1.299 51 Y HN 0.592 nan 8.280 nan 0.000 0.464 52 K N 2.794 123.263 120.400 0.115 0.000 2.545 52 K HA 0.533 4.853 4.320 -0.000 0.000 0.252 52 K C -1.836 174.838 176.600 0.122 0.000 0.948 52 K CA -0.549 55.753 56.287 0.026 0.000 0.827 52 K CB 1.144 33.654 32.500 0.017 0.000 1.128 52 K HN 0.889 nan 8.250 nan 0.000 0.429 53 L N 3.848 125.152 121.223 0.135 0.000 2.410 53 L HA 0.265 4.605 4.340 -0.000 0.000 0.273 53 L C 0.179 177.059 176.870 0.015 0.000 1.152 53 L CA -0.049 54.844 54.840 0.089 0.000 0.855 53 L CB 0.969 43.067 42.059 0.065 0.000 1.129 53 L HN 0.766 nan 8.230 nan 0.000 0.463 54 T N 0.820 115.342 114.554 -0.053 0.000 2.928 54 T HA 0.510 4.859 4.350 -0.000 0.000 0.296 54 T C -0.401 174.226 174.700 -0.123 0.000 1.000 54 T CA -0.858 61.209 62.100 -0.055 0.000 0.989 54 T CB 1.489 70.347 68.868 -0.016 0.000 1.005 54 T HN 0.153 nan 8.240 nan 0.000 0.442 55 I N 3.535 124.025 120.570 -0.134 0.000 2.471 55 I HA 0.151 4.321 4.170 -0.000 0.000 0.286 55 I C 1.239 177.300 176.117 -0.094 0.000 1.079 55 I CA -0.829 60.381 61.300 -0.151 0.000 1.398 55 I CB 0.916 38.838 38.000 -0.129 0.000 1.403 55 I HN 0.677 nan 8.210 nan 0.000 0.530 56 V N 7.915 127.763 119.914 -0.111 0.000 2.681 56 V HA -0.013 4.107 4.120 -0.000 0.000 0.306 56 V C 1.651 177.713 176.094 -0.053 0.000 1.077 56 V CA 1.002 63.254 62.300 -0.081 0.000 1.224 56 V CB 0.919 32.677 31.823 -0.108 0.000 0.879 56 V HN 1.042 nan 8.190 nan 0.000 0.494 57 G N 5.080 113.865 108.800 -0.026 0.000 2.476 57 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 57 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 57 G C 0.878 175.774 174.900 -0.007 0.000 1.164 57 G CA 0.956 46.049 45.100 -0.011 0.000 0.768 57 G HN 1.037 nan 8.290 nan 0.000 0.560 58 D N -0.414 119.985 120.400 -0.002 0.000 2.328 58 D HA 0.221 4.861 4.640 -0.000 0.000 0.226 58 D C 1.685 177.985 176.300 0.000 0.000 1.066 58 D CA 0.471 54.476 54.000 0.007 0.000 0.861 58 D CB -0.728 40.087 40.800 0.025 0.000 0.912 58 D HN 0.519 nan 8.370 nan 0.000 0.521 59 G N 0.321 109.104 108.800 -0.029 0.000 2.233 59 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.270 59 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.270 59 G C 0.060 174.929 174.900 -0.052 0.000 1.011 59 G CA 0.629 45.699 45.100 -0.051 0.000 0.762 59 G HN 0.506 nan 8.290 nan 0.000 0.511 60 K N -1.828 118.547 120.400 -0.041 0.000 2.238 60 K HA 0.614 4.934 4.320 -0.000 0.000 0.239 60 K C 0.589 177.155 176.600 -0.057 0.000 0.987 60 K CA -1.082 55.217 56.287 0.020 0.000 0.857 60 K CB 1.134 33.688 32.500 0.090 0.000 1.154 60 K HN -0.008 nan 8.250 nan 0.000 0.439 61 Y N 0.362 120.693 120.300 0.051 0.000 2.201 61 Y HA 0.114 4.664 4.550 -0.000 0.000 0.292 61 Y C 1.086 177.041 175.900 0.090 0.000 1.119 61 Y CA 1.019 59.147 58.100 0.047 0.000 1.127 61 Y CB 0.541 39.027 38.460 0.043 0.000 1.019 61 Y HN 0.794 nan 8.280 nan 0.000 0.514 62 G N -0.686 108.296 108.800 0.303 0.000 2.177 62 G HA2 0.490 4.450 3.960 -0.000 0.000 0.202 62 G HA3 0.490 4.450 3.960 -0.000 0.000 0.202 62 G C -1.744 173.408 174.900 0.420 0.000 1.581 62 G CA -0.447 44.855 45.100 0.337 0.000 0.983 62 G HN 0.432 nan 8.290 nan 0.000 0.689 63 A N 2.506 125.543 122.820 0.361 0.000 2.572 63 A HA 0.923 5.243 4.320 -0.000 0.000 0.295 63 A C -0.306 177.113 177.584 -0.276 0.000 1.072 63 A CA -0.790 51.311 52.037 0.107 0.000 0.691 63 A CB 1.841 20.860 19.000 0.031 0.000 1.291 63 A HN 1.095 nan 8.150 nan 0.000 0.404 64 R N 1.816 121.799 120.500 -0.861 0.000 2.229 64 R HA 0.195 4.534 4.340 -0.000 0.000 0.328 64 R C -1.032 174.980 176.300 -0.479 0.000 1.009 64 R CA -0.442 55.021 56.100 -1.062 0.000 0.864 64 R CB 0.715 29.998 30.300 -1.694 0.000 1.085 64 R HN 0.853 nan 8.270 nan 0.000 0.453 65 D N 3.885 124.104 120.400 -0.301 0.000 2.412 65 D HA 0.000 4.640 4.640 -0.000 0.000 0.257 65 D C -0.684 175.522 176.300 -0.157 0.000 1.217 65 D CA 0.130 54.030 54.000 -0.167 0.000 0.897 65 D CB 0.821 41.562 40.800 -0.098 0.000 1.132 65 D HN 0.604 nan 8.370 nan 0.000 0.493 66 A N 3.495 126.240 122.820 -0.125 0.000 2.491 66 A HA 0.463 4.783 4.320 -0.000 0.000 0.261 66 A C 1.116 178.662 177.584 -0.063 0.000 1.101 66 A CA 1.001 52.982 52.037 -0.094 0.000 0.772 66 A CB -0.201 18.759 19.000 -0.067 0.000 1.043 66 A HN 0.925 nan 8.150 nan 0.000 0.501 67 D N 0.835 121.202 120.400 -0.055 0.000 2.511 67 D HA -0.236 4.403 4.640 -0.000 0.000 0.250 67 D C 1.464 177.743 176.300 -0.035 0.000 0.782 67 D CA 1.391 55.370 54.000 -0.036 0.000 1.711 67 D CB -1.774 nan 40.800 nan 0.000 1.347 67 D HN 0.898 nan 8.370 nan 0.000 0.692 68 T N -0.182 114.346 114.554 -0.043 0.000 3.023 68 T HA 0.110 4.460 4.350 -0.000 0.000 0.266 68 T C 1.106 175.784 174.700 -0.037 0.000 1.093 68 T CA 2.071 64.150 62.100 -0.036 0.000 1.129 68 T CB -0.292 68.553 68.868 -0.038 0.000 0.899 68 T HN 0.678 nan 8.240 nan 0.000 0.491 69 K N 0.302 120.662 120.400 -0.068 0.000 3.274 69 K HA -0.160 4.159 4.320 -0.000 0.000 0.305 69 K C -0.084 176.482 176.600 -0.057 0.000 1.225 69 K CA 0.538 56.774 56.287 -0.085 0.000 0.904 69 K CB -2.473 30.012 32.500 -0.026 0.000 1.227 69 K HN 0.490 nan 8.250 nan 0.000 0.453 70 I N 0.345 120.896 120.570 -0.033 0.000 2.396 70 I HA 0.166 4.336 4.170 -0.000 0.000 0.292 70 I C 0.641 176.815 176.117 0.094 0.000 0.999 70 I CA -0.702 60.659 61.300 0.102 0.000 1.310 70 I CB 0.517 38.532 38.000 0.025 0.000 1.404 70 I HN -0.046 nan 8.210 nan 0.000 0.496 71 W N 5.987 127.473 121.300 0.310 0.000 2.315 71 W HA 0.202 4.862 4.660 -0.000 0.000 0.316 71 W C 0.435 177.093 176.519 0.232 0.000 1.211 71 W CA -0.084 57.382 57.345 0.203 0.000 1.201 71 W CB 0.671 30.179 29.460 0.080 0.000 1.184 71 W HN 0.525 nan 8.180 nan 0.000 0.544 72 N N 1.498 120.421 118.700 0.371 0.000 2.813 72 N HA 0.788 5.528 4.740 -0.000 0.000 0.320 72 N C 0.576 176.224 175.510 0.231 0.000 1.315 72 N CA 0.005 53.202 53.050 0.245 0.000 0.871 72 N CB -0.132 38.440 38.487 0.142 0.000 1.241 72 N HN 0.682 nan 8.380 nan 0.000 0.602 73 G N -0.728 108.156 108.800 0.140 0.000 2.633 73 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.263 73 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.263 73 G C 0.651 175.583 174.900 0.053 0.000 1.310 73 G CA 0.568 45.719 45.100 0.085 0.000 0.914 73 G HN 0.679 nan 8.290 nan 0.000 0.569 74 M N -0.628 118.969 119.600 -0.004 0.000 2.159 74 M HA -0.108 4.371 4.480 -0.000 0.000 0.263 74 M C 2.785 179.054 176.300 -0.051 0.000 1.063 74 M CA 1.985 57.259 55.300 -0.043 0.000 1.110 74 M CB -0.538 32.013 32.600 -0.081 0.000 1.374 74 M HN 0.380 nan 8.290 nan 0.000 0.411 75 V N 0.259 120.157 119.914 -0.028 0.000 2.295 75 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 75 V C 2.591 178.579 176.094 -0.176 0.000 1.049 75 V CA 2.216 64.418 62.300 -0.163 0.000 1.024 75 V CB -1.698 30.011 31.823 -0.190 0.000 0.648 75 V HN 0.627 nan 8.190 nan 0.000 0.447 76 G N -0.357 108.469 108.800 0.042 0.000 2.446 76 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.217 76 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.217 76 G C 1.427 176.378 174.900 0.086 0.000 1.168 76 G CA 0.876 46.066 45.100 0.150 0.000 0.771 76 G HN 0.581 nan 8.290 nan 0.000 0.551 77 E N 0.161 120.393 120.200 0.054 0.000 2.160 77 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 77 E C 2.556 179.127 176.600 -0.049 0.000 0.991 77 E CA 0.593 57.010 56.400 0.028 0.000 0.810 77 E CB -0.174 29.523 29.700 -0.005 0.000 0.742 77 E HN 0.439 nan 8.360 nan 0.000 0.466 78 L N 0.308 121.451 121.223 -0.133 0.000 2.068 78 L HA -0.116 4.224 4.340 -0.000 0.000 0.204 78 L C 2.525 179.244 176.870 -0.252 0.000 1.076 78 L CA 0.571 55.296 54.840 -0.192 0.000 0.753 78 L CB -0.380 41.529 42.059 -0.250 0.000 0.910 78 L HN -0.003 nan 8.230 nan 0.000 0.439 79 V N -1.016 118.662 119.914 -0.392 0.000 2.407 79 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 79 V C 1.706 177.484 176.094 -0.526 0.000 1.055 79 V CA 1.646 63.611 62.300 -0.559 0.000 1.049 79 V CB -0.603 30.700 31.823 -0.866 0.000 0.662 79 V HN 0.367 nan 8.190 nan 0.000 0.455 80 Y N 0.206 120.485 120.300 -0.036 0.000 2.493 80 Y HA 0.479 5.028 4.550 -0.000 0.000 0.275 80 Y C 1.791 177.676 175.900 -0.025 0.000 1.183 80 Y CA -0.079 58.013 58.100 -0.013 0.000 1.258 80 Y CB -0.263 38.203 38.460 0.011 0.000 1.108 80 Y HN 0.288 nan 8.280 nan 0.000 0.521 81 G N 0.220 109.035 108.800 0.024 0.000 2.147 81 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.244 81 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.244 81 G C 1.260 176.165 174.900 0.010 0.000 1.005 81 G CA 0.424 45.525 45.100 0.003 0.000 0.713 81 G HN 0.239 nan 8.290 nan 0.000 0.515 82 K N -0.438 119.975 120.400 0.021 0.000 2.314 82 K HA 0.522 4.842 4.320 -0.000 0.000 0.198 82 K C 1.211 177.802 176.600 -0.014 0.000 1.045 82 K CA 1.224 57.519 56.287 0.013 0.000 0.988 82 K CB 0.403 32.924 32.500 0.034 0.000 0.783 82 K HN 1.095 nan 8.250 nan 0.000 0.484 83 A N 0.792 123.590 122.820 -0.037 0.000 2.454 83 A HA 0.440 4.760 4.320 -0.000 0.000 0.302 83 A C -0.360 177.174 177.584 -0.084 0.000 1.079 83 A CA -0.636 51.368 52.037 -0.056 0.000 0.731 83 A CB 1.242 20.206 19.000 -0.061 0.000 1.299 83 A HN -0.067 nan 8.150 nan 0.000 0.413 84 D N 0.078 120.420 120.400 -0.097 0.000 2.327 84 D HA 0.200 4.840 4.640 -0.000 0.000 0.205 84 D C 0.127 176.336 176.300 -0.152 0.000 0.989 84 D CA 1.186 55.107 54.000 -0.131 0.000 0.873 84 D CB 0.687 41.392 40.800 -0.159 0.000 0.955 84 D HN 0.493 nan 8.370 nan 0.000 0.515 85 I N -0.573 119.917 120.570 -0.133 0.000 2.882 85 I HA 0.414 4.584 4.170 -0.000 0.000 0.298 85 I C -2.097 173.962 176.117 -0.098 0.000 1.462 85 I CA -0.813 60.410 61.300 -0.127 0.000 1.000 85 I CB 2.108 40.026 38.000 -0.137 0.000 1.340 85 I HN -0.211 nan 8.210 nan 0.000 0.462 86 A N 7.451 130.217 122.820 -0.090 0.000 2.311 86 A HA 0.780 5.100 4.320 -0.000 0.000 0.306 86 A C -1.132 176.439 177.584 -0.022 0.000 1.189 86 A CA -0.384 51.614 52.037 -0.066 0.000 0.791 86 A CB 0.690 19.644 19.000 -0.076 0.000 1.172 86 A HN 0.537 nan 8.150 nan 0.000 0.481 87 I N 2.708 123.255 120.570 -0.037 0.000 2.464 87 I HA 0.598 4.768 4.170 -0.000 0.000 0.277 87 I C 0.260 176.359 176.117 -0.031 0.000 1.040 87 I CA 0.113 61.389 61.300 -0.040 0.000 1.153 87 I CB 1.117 39.057 38.000 -0.099 0.000 1.274 87 I HN 0.807 nan 8.210 nan 0.000 0.469 88 A N 7.569 130.415 122.820 0.043 0.000 2.511 88 A HA 0.693 5.013 4.320 -0.000 0.000 0.293 88 A C -2.794 174.747 177.584 -0.073 0.000 1.098 88 A CA -0.874 51.144 52.037 -0.033 0.000 0.643 88 A CB 1.208 20.133 19.000 -0.125 0.000 1.302 88 A HN 0.320 nan 8.150 nan 0.000 0.446 89 P HA 0.284 nan 4.420 nan 0.000 0.230 89 P C -0.855 175.964 177.300 -0.801 0.000 1.791 89 P CA 0.197 62.470 63.100 -1.378 0.000 1.020 89 P CB -0.396 30.110 31.700 -1.991 0.000 1.977 90 L N 2.248 123.344 121.223 -0.212 0.000 2.257 90 L HA 0.338 4.677 4.340 -0.000 0.000 0.290 90 L C 0.071 177.063 176.870 0.204 0.000 1.044 90 L CA 0.081 55.004 54.840 0.138 0.000 0.810 90 L CB 0.863 43.083 42.059 0.269 0.000 1.193 90 L HN -0.041 nan 8.230 nan 0.000 0.425 91 T N 6.348 120.997 114.554 0.159 0.000 2.870 91 T HA 0.342 4.691 4.350 -0.000 0.000 0.300 91 T C 0.515 175.039 174.700 -0.294 0.000 0.989 91 T CA 0.020 62.129 62.100 0.015 0.000 1.139 91 T CB 0.062 68.915 68.868 -0.025 0.000 0.920 91 T HN 0.413 nan 8.240 nan 0.000 0.537 92 I N 4.319 124.537 120.570 -0.585 0.000 2.452 92 I HA 0.247 4.416 4.170 -0.000 0.000 0.287 92 I C 1.077 176.896 176.117 -0.497 0.000 1.079 92 I CA -0.052 60.611 61.300 -1.062 0.000 1.387 92 I CB 0.206 37.694 38.000 -0.853 0.000 1.404 92 I HN 0.716 nan 8.210 nan 0.000 0.522 93 T N 2.809 117.161 114.554 -0.336 0.000 2.896 93 T HA 0.320 4.670 4.350 -0.000 0.000 0.297 93 T C 0.419 175.112 174.700 -0.012 0.000 1.108 93 T CA -0.880 61.156 62.100 -0.108 0.000 1.004 93 T CB 1.776 70.635 68.868 -0.016 0.000 1.159 93 T HN 0.347 nan 8.240 nan 0.000 0.499 94 L N 2.670 123.895 121.223 0.004 0.000 2.017 94 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 94 L C 2.761 179.682 176.870 0.084 0.000 1.073 94 L CA 2.644 57.505 54.840 0.035 0.000 0.745 94 L CB -0.995 41.074 42.059 0.017 0.000 0.894 94 L HN 0.808 nan 8.230 nan 0.000 0.432 95 V N -2.390 117.593 119.914 0.115 0.000 2.469 95 V HA -0.250 3.870 4.120 -0.000 0.000 0.251 95 V C 2.549 178.783 176.094 0.232 0.000 1.064 95 V CA 1.970 64.390 62.300 0.201 0.000 1.066 95 V CB -1.035 30.940 31.823 0.253 0.000 0.667 95 V HN 0.479 nan 8.190 nan 0.000 0.461 96 R N 0.323 120.935 120.500 0.185 0.000 2.075 96 R HA -0.002 4.338 4.340 -0.000 0.000 0.226 96 R C 2.435 178.785 176.300 0.083 0.000 1.114 96 R CA 1.369 57.507 56.100 0.064 0.000 0.972 96 R CB -0.333 30.116 30.300 0.247 0.000 0.869 96 R HN 0.622 nan 8.270 nan 0.000 0.437 97 E N 1.078 121.413 120.200 0.225 0.000 2.401 97 E HA -0.173 4.177 4.350 -0.000 0.000 0.199 97 E C 1.098 177.727 176.600 0.049 0.000 1.023 97 E CA 0.880 57.397 56.400 0.195 0.000 0.859 97 E CB 0.215 30.043 29.700 0.214 0.000 0.780 97 E HN 0.333 nan 8.360 nan 0.000 0.523 98 E N -0.861 119.360 120.200 0.035 0.000 2.358 98 E HA -0.095 4.254 4.350 -0.000 0.000 0.195 98 E C 1.691 178.270 176.600 -0.034 0.000 1.010 98 E CA 1.009 57.420 56.400 0.019 0.000 0.856 98 E CB 0.586 30.323 29.700 0.061 0.000 0.795 98 E HN 0.313 nan 8.360 nan 0.000 0.504 99 V N -1.708 118.132 119.914 -0.123 0.000 3.612 99 V HA 0.291 4.411 4.120 -0.000 0.000 0.268 99 V C 0.639 176.549 176.094 -0.306 0.000 1.365 99 V CA -0.337 61.825 62.300 -0.230 0.000 1.044 99 V CB -0.207 31.381 31.823 -0.391 0.000 0.820 99 V HN 0.109 nan 8.190 nan 0.000 0.444 100 I N -2.866 117.513 120.570 -0.318 0.000 3.174 100 I HA 0.734 4.903 4.170 -0.000 0.000 0.313 100 I C -1.598 174.320 176.117 -0.331 0.000 1.155 100 I CA -0.821 60.255 61.300 -0.372 0.000 0.977 100 I CB 2.217 39.897 38.000 -0.534 0.000 1.248 100 I HN -0.199 nan 8.210 nan 0.000 0.453 101 D N 1.854 122.055 120.400 -0.333 0.000 2.193 101 D HA 0.560 5.199 4.640 -0.000 0.000 0.249 101 D C -1.332 174.763 176.300 -0.342 0.000 1.034 101 D CA 0.277 54.145 54.000 -0.220 0.000 0.902 101 D CB 1.962 42.686 40.800 -0.126 0.000 1.182 101 D HN 0.287 nan 8.370 nan 0.000 0.436 102 F N 0.366 120.298 119.950 -0.029 0.000 2.532 102 F HA 0.234 4.761 4.527 -0.000 0.000 0.321 102 F C 0.959 176.768 175.800 0.015 0.000 1.089 102 F CA -0.801 57.198 58.000 -0.003 0.000 0.926 102 F CB 1.628 40.623 39.000 -0.007 0.000 1.168 102 F HN 0.135 nan 8.300 nan 0.000 0.459 103 S N 2.331 118.189 115.700 0.264 0.000 2.655 103 S HA 0.450 4.920 4.470 -0.000 0.000 0.265 103 S C -0.084 174.616 174.600 0.167 0.000 1.240 103 S CA -1.026 57.280 58.200 0.177 0.000 0.986 103 S CB 0.701 64.009 63.200 0.180 0.000 0.985 103 S HN 0.386 nan 8.310 nan 0.000 0.562 104 K N 1.870 122.337 120.400 0.112 0.000 2.336 104 K HA 0.244 4.564 4.320 -0.000 0.000 0.262 104 K C -2.250 174.402 176.600 0.087 0.000 0.992 104 K CA -1.676 54.653 56.287 0.070 0.000 0.927 104 K CB -0.489 32.041 32.500 0.050 0.000 0.956 104 K HN 0.558 nan 8.250 nan 0.000 0.495 105 P HA -0.019 nan 4.420 nan 0.000 0.269 105 P C 0.055 177.374 177.300 0.032 0.000 1.209 105 P CA 0.129 63.189 63.100 -0.067 0.000 0.776 105 P CB 0.183 31.778 31.700 -0.176 0.000 0.876 106 F N 0.432 120.431 119.950 0.082 0.000 2.704 106 F HA 0.539 5.066 4.527 -0.000 0.000 0.304 106 F C 0.478 176.347 175.800 0.115 0.000 1.094 106 F CA -0.514 57.556 58.000 0.117 0.000 1.275 106 F CB 0.281 39.390 39.000 0.182 0.000 1.073 106 F HN 0.120 nan 8.300 nan 0.000 0.586 107 M N 0.650 120.076 119.600 -0.290 0.000 2.414 107 M HA 0.486 4.965 4.480 -0.000 0.000 0.287 107 M C -1.536 174.510 176.300 -0.422 0.000 1.181 107 M CA -0.311 54.842 55.300 -0.245 0.000 0.933 107 M CB 2.132 34.634 32.600 -0.164 0.000 1.732 107 M HN -0.085 nan 8.290 nan 0.000 0.486 108 S N 4.878 120.376 115.700 -0.337 0.000 2.617 108 S HA 0.912 5.382 4.470 -0.000 0.000 0.283 108 S C -1.089 173.263 174.600 -0.414 0.000 1.189 108 S CA -0.791 57.195 58.200 -0.356 0.000 1.036 108 S CB 1.537 64.600 63.200 -0.229 0.000 1.014 108 S HN 0.615 nan 8.310 nan 0.000 0.522 109 L N -0.909 120.061 121.223 -0.421 0.000 2.940 109 L HA 0.968 5.308 4.340 -0.000 0.000 0.270 109 L C -0.692 175.990 176.870 -0.313 0.000 1.030 109 L CA -0.619 54.000 54.840 -0.368 0.000 0.928 109 L CB 1.038 42.802 42.059 -0.492 0.000 1.506 109 L HN 0.792 nan 8.230 nan 0.000 0.405 110 G N 0.503 109.152 108.800 -0.253 0.000 2.690 110 G HA2 0.638 4.598 3.960 -0.000 0.000 0.293 110 G HA3 0.638 4.598 3.960 -0.000 0.000 0.293 110 G C -1.103 173.640 174.900 -0.262 0.000 1.399 110 G CA -0.850 44.088 45.100 -0.269 0.000 0.890 110 G HN 0.686 nan 8.290 nan 0.000 0.485 111 I N 1.647 121.998 120.570 -0.364 0.000 2.648 111 I HA 0.298 4.468 4.170 -0.000 0.000 0.284 111 I C 0.902 176.887 176.117 -0.219 0.000 1.153 111 I CA 0.397 61.495 61.300 -0.336 0.000 1.426 111 I CB 1.060 38.718 38.000 -0.570 0.000 1.381 111 I HN 0.599 nan 8.210 nan 0.000 0.571 112 S N 6.229 121.850 115.700 -0.131 0.000 2.697 112 S HA 0.720 5.190 4.470 -0.000 0.000 0.289 112 S C -0.774 173.800 174.600 -0.044 0.000 1.149 112 S CA -0.973 57.185 58.200 -0.070 0.000 0.850 112 S CB 1.790 64.966 63.200 -0.039 0.000 1.151 112 S HN 0.396 nan 8.310 nan 0.000 0.491 113 I N 1.454 122.013 120.570 -0.018 0.000 2.378 113 I HA 0.421 4.591 4.170 -0.000 0.000 0.291 113 I C -0.337 175.792 176.117 0.020 0.000 0.992 113 I CA -0.506 60.786 61.300 -0.013 0.000 1.154 113 I CB 1.741 39.728 38.000 -0.022 0.000 1.315 113 I HN 0.649 nan 8.210 nan 0.000 0.448 114 M N 8.540 128.170 119.600 0.050 0.000 2.268 114 M HA 0.662 5.142 4.480 -0.000 0.000 0.344 114 M C -1.179 175.178 176.300 0.096 0.000 1.106 114 M CA -0.481 54.881 55.300 0.103 0.000 1.010 114 M CB 1.350 34.066 32.600 0.194 0.000 1.649 114 M HN 0.642 nan 8.290 nan 0.000 0.443 115 I N 0.966 121.584 120.570 0.080 0.000 2.934 115 I HA 0.641 4.811 4.170 -0.000 0.000 0.306 115 I C -1.209 174.954 176.117 0.076 0.000 1.110 115 I CA -1.232 60.109 61.300 0.069 0.000 1.019 115 I CB 1.912 39.935 38.000 0.038 0.000 1.227 115 I HN 0.593 nan 8.210 nan 0.000 0.434 116 K N 3.067 123.512 120.400 0.075 0.000 2.322 116 K HA 0.251 4.571 4.320 -0.000 0.000 0.283 116 K C -0.476 176.154 176.600 0.049 0.000 1.042 116 K CA -0.034 56.294 56.287 0.067 0.000 0.958 116 K CB 0.673 33.215 32.500 0.070 0.000 0.984 116 K HN 0.562 nan 8.250 nan 0.000 0.473 117 K N 2.569 122.995 120.400 0.043 0.000 2.530 117 K HA 0.010 4.329 4.320 -0.000 0.000 0.280 117 K C 0.754 177.372 176.600 0.029 0.000 1.004 117 K CA 1.292 57.600 56.287 0.034 0.000 1.071 117 K CB 0.054 32.572 32.500 0.030 0.000 0.876 117 K HN 0.938 nan 8.250 nan 0.000 0.487 118 G N 2.259 111.074 108.800 0.024 0.000 2.194 118 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.236 118 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.236 118 G C 0.239 175.151 174.900 0.020 0.000 0.987 118 G CA -0.049 45.063 45.100 0.020 0.000 0.635 118 G HN 0.580 nan 8.290 nan 0.000 0.520 119 T N 2.936 117.504 114.554 0.023 0.000 2.888 119 T HA 0.420 4.770 4.350 -0.000 0.000 0.301 119 T C -1.670 173.036 174.700 0.010 0.000 1.001 119 T CA 0.078 62.191 62.100 0.021 0.000 1.147 119 T CB 1.307 70.191 68.868 0.026 0.000 0.931 119 T HN 0.059 nan 8.240 nan 0.000 0.541 120 P HA 0.223 nan 4.420 nan 0.000 0.246 120 P C -0.778 176.515 177.300 -0.011 0.000 1.675 120 P CA 0.200 63.299 63.100 -0.001 0.000 0.908 120 P CB -0.262 31.438 31.700 -0.001 0.000 1.890 121 I N 0.080 120.642 120.570 -0.013 0.000 2.619 121 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 121 I C 0.940 177.045 176.117 -0.020 0.000 1.100 121 I CA -0.739 60.545 61.300 -0.027 0.000 1.043 121 I CB 1.966 39.940 38.000 -0.043 0.000 1.239 121 I HN -0.019 nan 8.210 nan 0.000 0.420 122 E N 3.177 123.363 120.200 -0.023 0.000 2.676 122 E HA 0.425 4.775 4.350 -0.000 0.000 0.225 122 E C 0.289 176.881 176.600 -0.014 0.000 0.944 122 E CA 0.576 56.968 56.400 -0.014 0.000 1.156 122 E CB 0.789 30.483 29.700 -0.010 0.000 1.117 122 E HN 0.742 nan 8.360 nan 0.000 0.523 123 S N -3.059 112.626 115.700 -0.024 0.000 2.636 123 S HA 0.688 5.158 4.470 -0.000 0.000 0.268 123 S C 1.269 175.852 174.600 -0.027 0.000 1.159 123 S CA 0.139 58.333 58.200 -0.011 0.000 0.815 123 S CB 0.975 64.174 63.200 -0.002 0.000 1.130 123 S HN 0.931 nan 8.310 nan 0.000 0.471 124 A N 0.587 123.421 122.820 0.023 0.000 1.930 124 A HA 0.248 4.568 4.320 -0.000 0.000 0.217 124 A C 2.262 179.840 177.584 -0.011 0.000 1.175 124 A CA 2.088 54.148 52.037 0.038 0.000 0.627 124 A CB -1.933 17.228 19.000 0.269 0.000 0.815 124 A HN 1.413 nan 8.150 nan 0.000 0.443 125 E N 0.492 120.692 120.200 -0.000 0.000 2.085 125 E HA -0.288 4.061 4.350 -0.000 0.000 0.194 125 E C 1.600 178.170 176.600 -0.051 0.000 0.994 125 E CA 1.726 58.109 56.400 -0.028 0.000 0.801 125 E CB -0.963 28.719 29.700 -0.030 0.000 0.743 125 E HN 0.643 nan 8.360 nan 0.000 0.453 126 D N 0.164 120.529 120.400 -0.058 0.000 2.123 126 D HA -0.091 4.549 4.640 -0.000 0.000 0.196 126 D C 2.081 178.314 176.300 -0.112 0.000 0.992 126 D CA 1.048 55.007 54.000 -0.069 0.000 0.833 126 D CB -0.254 40.510 40.800 -0.059 0.000 0.954 126 D HN 0.447 nan 8.370 nan 0.000 0.455 127 L N 0.784 121.891 121.223 -0.194 0.000 2.056 127 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 127 L C 2.479 179.180 176.870 -0.282 0.000 1.078 127 L CA 1.408 56.026 54.840 -0.371 0.000 0.749 127 L CB -0.519 41.071 42.059 -0.782 0.000 0.901 127 L HN 0.080 nan 8.230 nan 0.000 0.433 128 S N -0.820 114.772 115.700 -0.179 0.000 2.474 128 S HA -0.139 4.331 4.470 -0.000 0.000 0.235 128 S C 1.753 176.340 174.600 -0.021 0.000 0.997 128 S CA 0.698 58.879 58.200 -0.030 0.000 0.949 128 S CB -0.200 63.017 63.200 0.027 0.000 0.766 128 S HN 0.380 nan 8.310 nan 0.000 0.517 129 K N 0.579 120.952 120.400 -0.045 0.000 2.393 129 K HA 0.139 4.458 4.320 -0.000 0.000 0.193 129 K C 0.528 177.107 176.600 -0.034 0.000 1.026 129 K CA 0.142 56.410 56.287 -0.032 0.000 1.064 129 K CB 0.254 32.735 32.500 -0.031 0.000 0.833 129 K HN 0.690 nan 8.250 nan 0.000 0.521 130 Q N -2.116 117.655 119.800 -0.048 0.000 2.633 130 Q HA 0.511 4.850 4.340 -0.000 0.000 0.292 130 Q C 0.384 176.345 176.000 -0.064 0.000 1.089 130 Q CA -0.538 55.238 55.803 -0.044 0.000 0.811 130 Q CB 0.847 29.562 28.738 -0.038 0.000 1.472 130 Q HN -0.032 nan 8.270 nan 0.000 0.464 131 T N -2.244 112.278 114.554 -0.053 0.000 3.046 131 T HA 0.376 4.725 4.350 -0.000 0.000 0.270 131 T C 1.365 176.047 174.700 -0.031 0.000 0.920 131 T CA 0.607 62.662 62.100 -0.074 0.000 0.874 131 T CB -0.363 68.477 68.868 -0.047 0.000 1.214 131 T HN 0.620 nan 8.240 nan 0.000 0.536 132 E N 0.947 121.141 120.200 -0.010 0.000 2.106 132 E HA 0.282 4.632 4.350 -0.000 0.000 0.192 132 E C 0.880 177.499 176.600 0.031 0.000 0.984 132 E CA 0.669 57.076 56.400 0.012 0.000 0.806 132 E CB -0.433 29.273 29.700 0.011 0.000 0.750 132 E HN 0.776 nan 8.360 nan 0.000 0.458 133 I N 0.952 121.541 120.570 0.031 0.000 2.304 133 I HA 0.522 4.691 4.170 -0.000 0.000 0.291 133 I C 0.428 176.611 176.117 0.109 0.000 1.018 133 I CA -0.904 60.436 61.300 0.066 0.000 1.260 133 I CB 1.565 39.591 38.000 0.044 0.000 1.390 133 I HN 0.339 nan 8.210 nan 0.000 0.475 134 A N 7.075 129.984 122.820 0.148 0.000 2.304 134 A HA 0.699 5.019 4.320 -0.000 0.000 0.271 134 A C -0.944 176.721 177.584 0.135 0.000 1.091 134 A CA -0.030 52.117 52.037 0.183 0.000 0.812 134 A CB 0.467 19.632 19.000 0.276 0.000 1.056 134 A HN 0.706 nan 8.150 nan 0.000 0.489 135 Y N -2.177 118.142 120.300 0.032 0.000 2.519 135 Y HA 0.720 5.270 4.550 -0.000 0.000 0.336 135 Y C -0.042 175.815 175.900 -0.072 0.000 1.089 135 Y CA -0.530 57.417 58.100 -0.254 0.000 1.025 135 Y CB 0.696 39.044 38.460 -0.186 0.000 1.318 135 Y HN 1.056 nan 8.280 nan 0.000 0.452 136 G N 0.232 109.052 108.800 0.033 0.000 2.870 136 G HA2 0.705 4.665 3.960 -0.000 0.000 0.299 136 G HA3 0.705 4.665 3.960 -0.000 0.000 0.299 136 G C -1.169 173.941 174.900 0.351 0.000 1.324 136 G CA -0.429 44.745 45.100 0.123 0.000 0.808 136 G HN 1.219 nan 8.290 nan 0.000 0.535 137 T N -2.877 111.995 114.554 0.530 0.000 2.696 137 T HA 0.649 4.999 4.350 -0.000 0.000 0.291 137 T C -1.032 174.075 174.700 0.679 0.000 1.095 137 T CA -0.623 61.788 62.100 0.518 0.000 1.026 137 T CB 1.395 70.534 68.868 0.451 0.000 1.390 137 T HN 0.957 nan 8.240 nan 0.000 0.513 138 L N 1.637 123.143 121.223 0.472 0.000 2.380 138 L HA 0.484 4.824 4.340 -0.000 0.000 0.273 138 L C -0.261 176.763 176.870 0.257 0.000 1.138 138 L CA 0.062 55.137 54.840 0.391 0.000 0.832 138 L CB 0.131 42.362 42.059 0.287 0.000 1.124 138 L HN 0.643 nan 8.230 nan 0.000 0.454 139 D N 2.226 122.749 120.400 0.206 0.000 2.362 139 D HA 0.180 4.820 4.640 -0.000 0.000 0.242 139 D C 0.645 177.000 176.300 0.092 0.000 1.132 139 D CA 0.765 54.807 54.000 0.069 0.000 0.907 139 D CB 1.130 41.978 40.800 0.080 0.000 1.195 139 D HN 0.724 nan 8.370 nan 0.000 0.429 140 S N -0.715 115.013 115.700 0.047 0.000 3.380 140 S HA -0.121 4.349 4.470 -0.000 0.000 0.300 140 S C 0.518 175.197 174.600 0.131 0.000 1.255 140 S CA 0.869 59.124 58.200 0.093 0.000 0.963 140 S CB -1.370 61.909 63.200 0.132 0.000 1.106 140 S HN 0.735 nan 8.310 nan 0.000 0.629 141 G N 0.575 109.425 108.800 0.084 0.000 2.735 141 G HA2 0.618 4.578 3.960 -0.000 0.000 0.301 141 G HA3 0.618 4.578 3.960 -0.000 0.000 0.301 141 G C 0.679 175.593 174.900 0.023 0.000 1.279 141 G CA 0.101 45.222 45.100 0.035 0.000 1.019 141 G HN 0.643 nan 8.290 nan 0.000 0.497 142 S N -1.176 114.513 115.700 -0.018 0.000 2.423 142 S HA -0.105 4.365 4.470 -0.000 0.000 0.231 142 S C 2.020 176.619 174.600 -0.002 0.000 1.014 142 S CA 1.896 60.091 58.200 -0.009 0.000 0.965 142 S CB -0.405 62.770 63.200 -0.042 0.000 0.785 142 S HN 0.446 nan 8.310 nan 0.000 0.495 143 T N 2.183 116.735 114.554 -0.004 0.000 2.777 143 T HA -0.018 4.332 4.350 -0.000 0.000 0.266 143 T C 1.742 176.584 174.700 0.237 0.000 1.040 143 T CA 1.567 63.701 62.100 0.056 0.000 1.141 143 T CB -0.267 68.629 68.868 0.048 0.000 0.868 143 T HN 0.548 nan 8.240 nan 0.000 0.444 144 K N 0.724 121.243 120.400 0.198 0.000 2.057 144 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 144 K C 2.283 178.897 176.600 0.024 0.000 1.049 144 K CA 1.096 57.514 56.287 0.220 0.000 0.931 144 K CB 0.056 32.605 32.500 0.082 0.000 0.714 144 K HN 0.077 nan 8.250 nan 0.000 0.440 145 E N 0.267 120.447 120.200 -0.034 0.000 2.077 145 E HA -0.205 4.144 4.350 -0.000 0.000 0.193 145 E C 1.709 178.208 176.600 -0.168 0.000 0.989 145 E CA 0.930 57.252 56.400 -0.130 0.000 0.800 145 E CB -0.376 29.290 29.700 -0.057 0.000 0.746 145 E HN 0.344 nan 8.360 nan 0.000 0.452 146 F N 0.595 120.399 119.950 -0.243 0.000 2.091 146 F HA -0.266 4.260 4.527 -0.000 0.000 0.299 146 F C 1.997 177.534 175.800 -0.439 0.000 1.103 146 F CA 1.498 59.270 58.000 -0.380 0.000 1.228 146 F CB -0.387 38.289 39.000 -0.541 0.000 0.984 146 F HN -0.067 nan 8.300 nan 0.000 0.477 147 F N 0.239 120.069 119.950 -0.200 0.000 2.163 147 F HA -0.003 4.524 4.527 -0.000 0.000 0.297 147 F C 2.696 178.112 175.800 -0.640 0.000 1.094 147 F CA 1.530 59.396 58.000 -0.224 0.000 1.290 147 F CB -0.977 38.163 39.000 0.233 0.000 1.017 147 F HN -0.164 nan 8.300 nan 0.000 0.483 148 R N 0.869 120.767 120.500 -1.004 0.000 2.159 148 R HA -0.162 4.177 4.340 -0.000 0.000 0.237 148 R C 1.948 177.810 176.300 -0.730 0.000 1.131 148 R CA 1.659 56.788 56.100 -1.619 0.000 0.982 148 R CB -0.119 29.453 30.300 -1.213 0.000 0.868 148 R HN 0.284 nan 8.270 nan 0.000 0.453 149 R N 0.154 120.361 120.500 -0.488 0.000 2.543 149 R HA 0.142 4.482 4.340 -0.000 0.000 0.323 149 R C 0.354 176.477 176.300 -0.296 0.000 1.002 149 R CA 0.368 56.281 56.100 -0.311 0.000 1.106 149 R CB 0.013 30.169 30.300 -0.241 0.000 1.280 149 R HN 0.166 nan 8.270 nan 0.000 0.549 150 S N 0.123 115.601 115.700 -0.369 0.000 2.564 150 S HA 0.279 4.749 4.470 -0.000 0.000 0.278 150 S C 0.476 175.013 174.600 -0.105 0.000 1.333 150 S CA -0.113 57.885 58.200 -0.336 0.000 1.048 150 S CB 1.140 64.088 63.200 -0.420 0.000 0.900 150 S HN 0.410 nan 8.310 nan 0.000 0.505 151 K N 2.367 122.727 120.400 -0.067 0.000 2.354 151 K HA 0.325 4.645 4.320 -0.000 0.000 0.194 151 K C 0.038 176.639 176.600 0.003 0.000 1.045 151 K CA 0.134 56.411 56.287 -0.018 0.000 1.026 151 K CB 0.132 32.617 32.500 -0.025 0.000 0.866 151 K HN 0.581 nan 8.250 nan 0.000 0.530 152 I N 1.635 122.213 120.570 0.013 0.000 2.683 152 I HA -0.002 4.168 4.170 -0.000 0.000 0.286 152 I C 1.839 177.903 176.117 -0.089 0.000 1.175 152 I CA -0.201 61.061 61.300 -0.063 0.000 1.429 152 I CB -0.185 37.732 38.000 -0.138 0.000 1.371 152 I HN 0.348 nan 8.210 nan 0.000 0.569 153 A N 5.809 128.568 122.820 -0.102 0.000 1.870 153 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 153 A C 2.272 179.822 177.584 -0.056 0.000 1.224 153 A CA 2.450 54.452 52.037 -0.060 0.000 0.650 153 A CB -1.029 nan 19.000 nan 0.000 0.836 153 A HN 0.799 nan 8.150 nan 0.000 0.454 154 V N -1.011 118.786 119.914 -0.194 0.000 2.380 154 V HA -0.285 3.835 4.120 -0.000 0.000 0.251 154 V C 2.363 178.527 176.094 0.118 0.000 1.063 154 V CA 2.333 64.552 62.300 -0.135 0.000 1.055 154 V CB -1.038 30.603 31.823 -0.303 0.000 0.657 154 V HN 0.560 nan 8.190 nan 0.000 0.455 155 F N -0.277 119.807 119.950 0.224 0.000 2.270 155 F HA 0.037 4.564 4.527 -0.000 0.000 0.295 155 F C 2.224 178.250 175.800 0.376 0.000 1.087 155 F CA 0.542 58.766 58.000 0.374 0.000 1.365 155 F CB -0.982 38.117 39.000 0.165 0.000 1.056 155 F HN 0.181 nan 8.300 nan 0.000 0.506 156 D N 0.680 121.303 120.400 0.372 0.000 2.144 156 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 156 D C 2.433 178.933 176.300 0.333 0.000 0.978 156 D CA 1.802 55.995 54.000 0.322 0.000 0.833 156 D CB -0.128 40.782 40.800 0.183 0.000 0.961 156 D HN 0.295 nan 8.370 nan 0.000 0.470 157 K N 0.531 121.088 120.400 0.262 0.000 2.057 157 K HA -0.040 4.280 4.320 -0.000 0.000 0.206 157 K C 2.136 178.912 176.600 0.293 0.000 1.050 157 K CA 1.254 57.672 56.287 0.219 0.000 0.935 157 K CB -0.833 31.756 32.500 0.149 0.000 0.715 157 K HN 0.158 nan 8.250 nan 0.000 0.439 158 M N -1.142 118.691 119.600 0.389 0.000 2.117 158 M HA -0.064 4.416 4.480 -0.000 0.000 0.262 158 M C 2.347 178.894 176.300 0.412 0.000 1.065 158 M CA 1.744 57.323 55.300 0.465 0.000 1.114 158 M CB -0.206 32.675 32.600 0.468 0.000 1.361 158 M HN 0.682 nan 8.290 nan 0.000 0.408 159 W N 1.112 122.573 121.300 0.269 0.000 2.358 159 W HA -0.196 4.464 4.660 -0.000 0.000 0.303 159 W C 1.644 178.252 176.519 0.147 0.000 1.208 159 W CA 1.761 59.235 57.345 0.214 0.000 1.274 159 W CB -0.367 29.257 29.460 0.273 0.000 1.138 159 W HN 0.160 nan 8.180 nan 0.000 0.515 160 T N 0.476 115.069 114.554 0.065 0.000 2.759 160 T HA -0.323 4.027 4.350 -0.000 0.000 0.269 160 T C 1.311 175.916 174.700 -0.159 0.000 1.042 160 T CA 2.114 64.158 62.100 -0.093 0.000 1.140 160 T CB -0.868 68.039 68.868 0.065 0.000 0.864 160 T HN 0.422 nan 8.240 nan 0.000 0.455 161 Y N 1.481 121.688 120.300 -0.156 0.000 2.153 161 Y HA -0.006 4.544 4.550 -0.000 0.000 0.289 161 Y C 2.286 177.971 175.900 -0.359 0.000 1.127 161 Y CA 1.164 59.134 58.100 -0.217 0.000 1.131 161 Y CB -0.492 37.860 38.460 -0.180 0.000 0.995 161 Y HN 0.080 nan 8.280 nan 0.000 0.505 162 M N 0.848 119.998 119.600 -0.751 0.000 2.108 162 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 162 M C 2.282 178.106 176.300 -0.793 0.000 1.066 162 M CA 2.345 57.083 55.300 -0.936 0.000 1.107 162 M CB -0.467 31.844 32.600 -0.481 0.000 1.356 162 M HN 0.382 nan 8.290 nan 0.000 0.406 163 R N -0.667 119.350 120.500 -0.805 0.000 2.237 163 R HA 0.015 4.354 4.340 -0.000 0.000 0.219 163 R C 1.137 177.198 176.300 -0.399 0.000 1.080 163 R CA 1.468 57.168 56.100 -0.667 0.000 0.995 163 R CB -0.275 29.344 30.300 -1.136 0.000 0.875 163 R HN 0.104 nan 8.270 nan 0.000 0.462 164 S N -0.119 115.316 115.700 -0.441 0.000 2.559 164 S HA 0.351 4.821 4.470 -0.000 0.000 0.226 164 S C 0.310 174.710 174.600 -0.333 0.000 1.000 164 S CA -0.129 57.889 58.200 -0.304 0.000 0.948 164 S CB 1.054 64.118 63.200 -0.227 0.000 0.870 164 S HN 0.507 nan 8.310 nan 0.000 0.497 165 A N 2.050 124.549 122.820 -0.534 0.000 2.477 165 A HA 0.420 4.740 4.320 -0.000 0.000 0.246 165 A C 0.066 177.470 177.584 -0.301 0.000 1.078 165 A CA 0.246 51.972 52.037 -0.518 0.000 0.770 165 A CB 0.217 18.684 19.000 -0.889 0.000 1.011 165 A HN 0.410 nan 8.150 nan 0.000 0.494 166 E N 2.149 122.234 120.200 -0.192 0.000 2.263 166 E HA 0.420 4.770 4.350 -0.000 0.000 0.268 166 E C -2.305 174.245 176.600 -0.084 0.000 0.884 166 E CA -1.528 54.799 56.400 -0.121 0.000 0.766 166 E CB 1.483 31.130 29.700 -0.088 0.000 1.196 166 E HN 0.769 nan 8.360 nan 0.000 0.416 167 P HA 0.024 nan 4.420 nan 0.000 0.272 167 P C -0.079 177.153 177.300 -0.113 0.000 1.240 167 P CA -0.462 62.592 63.100 -0.077 0.000 0.791 167 P CB 0.830 32.494 31.700 -0.061 0.000 0.978 168 S N -0.303 115.341 115.700 -0.094 0.000 2.573 168 S HA -0.008 4.462 4.470 -0.000 0.000 0.297 168 S C 1.159 175.657 174.600 -0.170 0.000 1.280 168 S CA -0.195 57.936 58.200 -0.115 0.000 1.061 168 S CB -0.175 63.037 63.200 0.020 0.000 0.812 168 S HN 0.354 nan 8.310 nan 0.000 0.500 169 V N 3.315 123.011 119.914 -0.362 0.000 3.647 169 V HA 0.425 4.545 4.120 -0.000 0.000 0.279 169 V C 0.180 176.171 176.094 -0.172 0.000 1.314 169 V CA -0.172 61.976 62.300 -0.253 0.000 1.125 169 V CB -1.134 30.464 31.823 -0.375 0.000 0.907 169 V HN 0.607 nan 8.190 nan 0.000 0.434 170 F N 1.657 121.666 119.950 0.098 0.000 2.371 170 F HA 0.711 5.237 4.527 -0.000 0.000 0.329 170 F C 0.331 176.197 175.800 0.111 0.000 1.107 170 F CA -0.858 57.233 58.000 0.152 0.000 1.137 170 F CB 1.530 40.603 39.000 0.122 0.000 1.214 170 F HN 0.038 nan 8.300 nan 0.000 0.536 171 V N -0.973 119.156 119.914 0.358 0.000 3.001 171 V HA 0.829 4.949 4.120 -0.000 0.000 0.314 171 V C 0.423 176.631 176.094 0.190 0.000 1.099 171 V CA -0.768 61.642 62.300 0.184 0.000 0.989 171 V CB 1.120 32.984 31.823 0.069 0.000 1.040 171 V HN 0.805 nan 8.190 nan 0.000 0.434 172 R N 0.836 121.410 120.500 0.123 0.000 2.161 172 R HA 0.391 4.731 4.340 -0.000 0.000 0.213 172 R C 1.128 177.510 176.300 0.137 0.000 1.055 172 R CA 1.506 57.678 56.100 0.119 0.000 0.996 172 R CB -0.989 29.358 30.300 0.079 0.000 0.901 172 R HN 1.357 nan 8.270 nan 0.000 0.456 173 T N -5.755 108.875 114.554 0.126 0.000 2.883 173 T HA 0.347 4.697 4.350 -0.000 0.000 0.301 173 T C 0.838 175.631 174.700 0.155 0.000 1.158 173 T CA 0.181 62.371 62.100 0.148 0.000 1.007 173 T CB 1.740 70.670 68.868 0.103 0.000 1.186 173 T HN 0.005 nan 8.240 nan 0.000 0.499 174 T N 1.362 116.045 114.554 0.217 0.000 2.684 174 T HA -0.068 4.281 4.350 -0.000 0.000 0.267 174 T C 2.409 177.184 174.700 0.125 0.000 1.036 174 T CA 1.801 64.056 62.100 0.259 0.000 1.148 174 T CB -0.864 68.186 68.868 0.302 0.000 0.863 174 T HN 0.873 nan 8.240 nan 0.000 0.436 175 A N 1.278 124.162 122.820 0.106 0.000 1.940 175 A HA -0.193 4.126 4.320 -0.000 0.000 0.219 175 A C 2.215 179.797 177.584 -0.003 0.000 1.176 175 A CA 2.013 54.088 52.037 0.064 0.000 0.631 175 A CB -0.646 18.393 19.000 0.066 0.000 0.814 175 A HN 0.625 nan 8.150 nan 0.000 0.446 176 E N -0.711 119.476 120.200 -0.023 0.000 2.077 176 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 176 E C 2.090 178.576 176.600 -0.190 0.000 0.989 176 E CA 0.965 57.321 56.400 -0.074 0.000 0.800 176 E CB -0.372 29.303 29.700 -0.042 0.000 0.746 176 E HN 0.545 nan 8.360 nan 0.000 0.452 177 G N 0.420 109.013 108.800 -0.345 0.000 2.402 177 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 177 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 177 G C 1.647 176.287 174.900 -0.433 0.000 1.162 177 G CA 0.885 45.495 45.100 -0.817 0.000 0.777 177 G HN 0.214 nan 8.290 nan 0.000 0.539 178 V N 1.642 121.440 119.914 -0.193 0.000 2.295 178 V HA -0.136 3.983 4.120 -0.000 0.000 0.246 178 V C 3.332 179.427 176.094 0.002 0.000 1.049 178 V CA 2.017 64.321 62.300 0.007 0.000 1.024 178 V CB -0.913 30.955 31.823 0.076 0.000 0.648 178 V HN 0.464 nan 8.190 nan 0.000 0.447 179 A N -0.111 122.690 122.820 -0.033 0.000 1.933 179 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 179 A C 2.401 179.957 177.584 -0.047 0.000 1.175 179 A CA 2.048 54.068 52.037 -0.028 0.000 0.628 179 A CB -0.557 18.422 19.000 -0.035 0.000 0.814 179 A HN 0.499 nan 8.150 nan 0.000 0.444 180 R N -0.533 119.902 120.500 -0.108 0.000 2.075 180 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 180 R C 1.907 178.201 176.300 -0.010 0.000 1.126 180 R CA 1.585 57.579 56.100 -0.177 0.000 0.963 180 R CB -0.335 29.676 30.300 -0.480 0.000 0.858 180 R HN 0.304 nan 8.270 nan 0.000 0.435 181 V N 0.875 120.871 119.914 0.138 0.000 2.295 181 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 181 V C 2.327 178.496 176.094 0.125 0.000 1.049 181 V CA 1.965 64.407 62.300 0.237 0.000 1.024 181 V CB -0.479 31.486 31.823 0.236 0.000 0.648 181 V HN 0.368 nan 8.190 nan 0.000 0.447 182 R N 0.429 120.975 120.500 0.077 0.000 2.120 182 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 182 R C 2.246 178.568 176.300 0.037 0.000 1.123 182 R CA 1.736 57.867 56.100 0.052 0.000 0.975 182 R CB -0.313 30.009 30.300 0.037 0.000 0.866 182 R HN 0.566 nan 8.270 nan 0.000 0.446 183 K N -0.027 120.387 120.400 0.023 0.000 2.358 183 K HA 0.160 4.480 4.320 -0.000 0.000 0.197 183 K C 1.301 177.910 176.600 0.015 0.000 1.025 183 K CA 0.394 56.687 56.287 0.010 0.000 1.104 183 K CB 0.478 32.972 32.500 -0.011 0.000 0.855 183 K HN 0.019 nan 8.250 nan 0.000 0.531 184 S N 0.994 116.718 115.700 0.040 0.000 2.597 184 S HA 0.139 4.609 4.470 -0.000 0.000 0.224 184 S C -0.046 174.593 174.600 0.065 0.000 0.955 184 S CA -0.147 58.086 58.200 0.056 0.000 0.933 184 S CB -0.189 63.075 63.200 0.106 0.000 0.788 184 S HN 0.622 nan 8.310 nan 0.000 0.488 185 K N 0.720 121.152 120.400 0.054 0.000 3.071 185 K HA -0.225 4.094 4.320 -0.000 0.000 0.262 185 K C 0.830 177.463 176.600 0.056 0.000 0.977 185 K CA 0.310 56.625 56.287 0.047 0.000 0.721 185 K CB -2.142 30.379 32.500 0.035 0.000 1.293 185 K HN 0.583 nan 8.250 nan 0.000 0.475 186 G N -0.286 108.558 108.800 0.073 0.000 2.159 186 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.256 186 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.256 186 G C 0.596 175.545 174.900 0.083 0.000 0.977 186 G CA 0.548 45.692 45.100 0.072 0.000 0.652 186 G HN 0.239 nan 8.290 nan 0.000 0.531 187 K N -0.852 119.612 120.400 0.107 0.000 2.374 187 K HA 0.286 4.606 4.320 -0.000 0.000 0.196 187 K C -0.113 176.608 176.600 0.201 0.000 1.023 187 K CA -0.142 56.217 56.287 0.119 0.000 1.103 187 K CB 0.355 32.913 32.500 0.097 0.000 0.848 187 K HN 0.580 nan 8.250 nan 0.000 0.528 188 Y N 0.236 120.577 120.300 0.069 0.000 2.386 188 Y HA 0.486 5.036 4.550 -0.000 0.000 0.334 188 Y C -1.433 174.543 175.900 0.127 0.000 1.002 188 Y CA -1.317 56.842 58.100 0.098 0.000 1.068 188 Y CB 1.523 40.025 38.460 0.069 0.000 1.203 188 Y HN -0.027 nan 8.280 nan 0.000 0.443 189 A N 5.153 127.743 122.820 -0.383 0.000 2.337 189 A HA 0.625 4.945 4.320 -0.000 0.000 0.329 189 A C -2.357 175.001 177.584 -0.376 0.000 1.146 189 A CA -0.552 51.357 52.037 -0.212 0.000 0.800 189 A CB 0.738 19.674 19.000 -0.106 0.000 1.220 189 A HN 0.691 nan 8.150 nan 0.000 0.472 190 Y N 2.102 122.282 120.300 -0.200 0.000 2.335 190 Y HA 0.584 5.134 4.550 -0.000 0.000 0.338 190 Y C -0.927 174.994 175.900 0.034 0.000 0.977 190 Y CA -1.258 56.806 58.100 -0.060 0.000 1.114 190 Y CB 1.315 39.875 38.460 0.167 0.000 1.182 190 Y HN 0.555 nan 8.280 nan 0.000 0.463 191 L N 8.346 129.397 121.223 -0.285 0.000 2.261 191 L HA 0.504 4.843 4.340 -0.000 0.000 0.289 191 L C -0.569 175.997 176.870 -0.508 0.000 1.059 191 L CA -0.349 54.351 54.840 -0.234 0.000 0.816 191 L CB 0.282 42.356 42.059 0.025 0.000 1.191 191 L HN 0.670 nan 8.230 nan 0.000 0.431 192 L N 0.078 121.081 121.223 -0.367 0.000 2.491 192 L HA 0.622 4.962 4.340 -0.000 0.000 0.254 192 L C -0.842 175.957 176.870 -0.118 0.000 1.048 192 L CA -1.111 53.552 54.840 -0.294 0.000 0.855 192 L CB 1.875 43.751 42.059 -0.304 0.000 1.466 192 L HN 0.325 nan 8.230 nan 0.000 0.409 193 E N 0.730 120.895 120.200 -0.057 0.000 2.384 193 E HA 0.065 4.415 4.350 -0.000 0.000 0.266 193 E C 0.928 177.549 176.600 0.034 0.000 1.012 193 E CA 0.448 56.827 56.400 -0.036 0.000 0.901 193 E CB 1.292 30.998 29.700 0.010 0.000 0.967 193 E HN 0.766 nan 8.360 nan 0.000 0.435 194 S N 2.061 117.752 115.700 -0.015 0.000 2.392 194 S HA -0.298 4.172 4.470 -0.000 0.000 0.232 194 S C 1.970 176.650 174.600 0.133 0.000 1.041 194 S CA 2.016 60.234 58.200 0.031 0.000 1.026 194 S CB -0.976 62.203 63.200 -0.034 0.000 0.845 194 S HN 0.741 nan 8.310 nan 0.000 0.465 195 T N 0.531 115.175 114.554 0.151 0.000 2.652 195 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 195 T C 1.835 176.893 174.700 0.596 0.000 1.039 195 T CA 1.645 63.947 62.100 0.336 0.000 1.153 195 T CB -0.642 68.466 68.868 0.400 0.000 0.863 195 T HN 0.350 nan 8.240 nan 0.000 0.428 196 M N 1.377 121.259 119.600 0.470 0.000 2.175 196 M HA 0.012 4.491 4.480 -0.000 0.000 0.264 196 M C 2.509 179.035 176.300 0.377 0.000 1.063 196 M CA 1.130 56.691 55.300 0.435 0.000 1.119 196 M CB -0.430 32.384 32.600 0.358 0.000 1.377 196 M HN 0.213 nan 8.290 nan 0.000 0.415 197 N N 0.541 119.414 118.700 0.288 0.000 2.058 197 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 197 N C 1.413 177.071 175.510 0.247 0.000 1.037 197 N CA 1.694 54.881 53.050 0.227 0.000 0.848 197 N CB -0.087 38.490 38.487 0.150 0.000 1.021 197 N HN 0.414 nan 8.380 nan 0.000 0.422 198 E N -1.100 119.284 120.200 0.306 0.000 2.118 198 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 198 E C 1.738 178.577 176.600 0.399 0.000 0.992 198 E CA 1.042 57.657 56.400 0.358 0.000 0.804 198 E CB -0.262 29.685 29.700 0.411 0.000 0.741 198 E HN 0.472 nan 8.360 nan 0.000 0.458 199 Y N 1.394 121.866 120.300 0.288 0.000 2.114 199 Y HA -0.217 4.333 4.550 -0.000 0.000 0.284 199 Y C 1.967 177.866 175.900 -0.002 0.000 1.143 199 Y CA 1.300 59.375 58.100 -0.042 0.000 1.135 199 Y CB -0.125 38.121 38.460 -0.356 0.000 0.980 199 Y HN -0.040 nan 8.280 nan 0.000 0.499 200 I N 0.900 121.440 120.570 -0.050 0.000 2.361 200 I HA -0.263 3.907 4.170 -0.000 0.000 0.251 200 I C 2.341 178.409 176.117 -0.083 0.000 1.133 200 I CA 1.739 62.963 61.300 -0.127 0.000 1.413 200 I CB -1.353 36.696 38.000 0.083 0.000 1.073 200 I HN 0.434 nan 8.210 nan 0.000 0.424 201 E N 0.566 120.776 120.200 0.018 0.000 2.265 201 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 201 E C 1.322 177.933 176.600 0.018 0.000 0.996 201 E CA 0.835 57.262 56.400 0.046 0.000 0.832 201 E CB 0.259 30.023 29.700 0.106 0.000 0.756 201 E HN 0.365 nan 8.360 nan 0.000 0.491 202 Q N 0.401 120.183 119.800 -0.029 0.000 2.204 202 Q HA 0.143 4.483 4.340 -0.000 0.000 0.209 202 Q C -0.511 175.411 176.000 -0.131 0.000 0.861 202 Q CA 0.124 55.912 55.803 -0.025 0.000 0.971 202 Q CB 0.732 29.507 28.738 0.062 0.000 1.095 202 Q HN 0.036 nan 8.270 nan 0.000 0.486 203 R N 0.454 120.843 120.500 -0.185 0.000 2.637 203 R HA 0.422 4.762 4.340 -0.000 0.000 0.291 203 R C -0.033 176.213 176.300 -0.091 0.000 0.963 203 R CA -0.717 55.266 56.100 -0.194 0.000 0.901 203 R CB 1.430 31.531 30.300 -0.332 0.000 1.160 203 R HN -0.052 nan 8.270 nan 0.000 0.457 204 K N 2.704 123.069 120.400 -0.058 0.000 2.380 204 K HA 0.065 4.384 4.320 -0.000 0.000 0.267 204 K C -1.252 175.335 176.600 -0.021 0.000 0.990 204 K CA -0.893 55.378 56.287 -0.026 0.000 0.946 204 K CB 0.476 32.968 32.500 -0.014 0.000 0.937 204 K HN 0.323 nan 8.250 nan 0.000 0.491 205 P HA 0.022 nan 4.420 nan 0.000 0.252 205 P C -0.710 176.592 177.300 0.003 0.000 1.265 205 P CA 0.097 63.197 63.100 0.001 0.000 0.775 205 P CB -0.405 31.300 31.700 0.008 0.000 1.128 206 c N 1.093 119.692 118.600 -0.002 0.000 4.235 206 c HA -0.116 4.454 4.570 -0.000 0.000 0.301 206 c C 1.145 175.245 174.090 0.017 0.000 1.409 206 c CA 0.906 57.239 56.329 0.005 0.000 2.024 206 c CB -3.151 39.364 42.510 0.008 0.000 1.286 206 c HN 0.521 nan 8.230 nan 0.000 0.746 207 D N -0.377 120.035 120.400 0.021 0.000 2.431 207 D HA 0.149 4.789 4.640 -0.000 0.000 0.213 207 D C 0.547 176.871 176.300 0.040 0.000 1.130 207 D CA 0.801 54.819 54.000 0.029 0.000 0.834 207 D CB 0.102 40.919 40.800 0.028 0.000 0.985 207 D HN 0.703 nan 8.370 nan 0.000 0.504 208 T N -2.854 111.727 114.554 0.045 0.000 2.942 208 T HA 0.711 5.061 4.350 -0.000 0.000 0.289 208 T C -0.316 174.420 174.700 0.060 0.000 1.044 208 T CA -0.934 61.203 62.100 0.062 0.000 1.023 208 T CB 2.590 71.506 68.868 0.081 0.000 1.123 208 T HN 0.079 nan 8.240 nan 0.000 0.512 209 M N 1.125 120.765 119.600 0.067 0.000 2.465 209 M HA 0.433 4.913 4.480 -0.000 0.000 0.284 209 M C -1.708 174.631 176.300 0.065 0.000 1.212 209 M CA -0.782 54.554 55.300 0.062 0.000 0.910 209 M CB 2.386 35.014 32.600 0.046 0.000 1.725 209 M HN 0.763 nan 8.290 nan 0.000 0.477 210 K N 3.673 124.113 120.400 0.066 0.000 2.227 210 K HA 0.576 4.895 4.320 -0.000 0.000 0.280 210 K C -1.371 175.252 176.600 0.037 0.000 1.041 210 K CA -0.321 56.000 56.287 0.058 0.000 0.905 210 K CB 0.822 33.363 32.500 0.068 0.000 1.068 210 K HN 0.592 nan 8.250 nan 0.000 0.470 211 V N 0.387 120.316 119.914 0.025 0.000 2.769 211 V HA 0.858 4.978 4.120 -0.000 0.000 0.312 211 V C 0.251 176.348 176.094 0.006 0.000 1.061 211 V CA 0.055 62.363 62.300 0.014 0.000 0.931 211 V CB 0.810 32.638 31.823 0.009 0.000 1.010 211 V HN 1.054 nan 8.190 nan 0.000 0.433 212 G N 1.947 110.750 108.800 0.004 0.000 2.796 212 G HA2 0.315 4.274 3.960 -0.000 0.000 0.226 212 G HA3 0.315 4.274 3.960 -0.000 0.000 0.226 212 G C 0.209 175.109 174.900 0.001 0.000 1.381 212 G CA -0.053 45.049 45.100 0.003 0.000 0.867 212 G HN 2.058 nan 8.290 nan 0.000 0.552 213 G N -0.599 108.202 108.800 0.002 0.000 2.522 213 G HA2 0.548 4.508 3.960 -0.000 0.000 0.304 213 G HA3 0.548 4.508 3.960 -0.000 0.000 0.304 213 G C 0.041 174.930 174.900 -0.018 0.000 1.210 213 G CA -0.229 44.866 45.100 -0.008 0.000 0.960 213 G HN 0.825 nan 8.290 nan 0.000 0.497 214 N N -0.756 117.918 118.700 -0.044 0.000 2.525 214 N HA 0.138 4.877 4.740 -0.000 0.000 0.271 214 N C 1.115 176.570 175.510 -0.092 0.000 1.194 214 N CA -0.616 52.381 53.050 -0.088 0.000 0.964 214 N CB 1.659 40.073 38.487 -0.122 0.000 1.126 214 N HN 0.141 nan 8.380 nan 0.000 0.452 215 L N 0.503 121.618 121.223 -0.180 0.000 2.240 215 L HA 0.001 4.341 4.340 -0.000 0.000 0.211 215 L C 0.633 177.337 176.870 -0.276 0.000 1.106 215 L CA 1.329 56.041 54.840 -0.214 0.000 0.793 215 L CB -0.525 41.210 42.059 -0.541 0.000 0.927 215 L HN 0.684 nan 8.230 nan 0.000 0.446 216 D N -3.961 116.221 120.400 -0.363 0.000 2.759 216 D HA 0.399 5.038 4.640 -0.000 0.000 0.321 216 D C -0.899 175.261 176.300 -0.235 0.000 1.267 216 D CA -0.728 53.098 54.000 -0.289 0.000 0.933 216 D CB 1.110 41.647 40.800 -0.438 0.000 1.431 216 D HN -0.259 nan 8.370 nan 0.000 0.504 217 S N -0.890 114.695 115.700 -0.193 0.000 2.733 217 S HA 0.622 5.092 4.470 -0.000 0.000 0.294 217 S C -0.482 174.001 174.600 -0.195 0.000 1.149 217 S CA -0.934 57.157 58.200 -0.182 0.000 1.034 217 S CB 1.233 64.355 63.200 -0.131 0.000 1.015 217 S HN 0.662 nan 8.310 nan 0.000 0.486 218 K N 1.301 121.553 120.400 -0.246 0.000 2.007 218 K HA 0.900 5.219 4.320 -0.000 0.000 0.251 218 K C -0.303 176.093 176.600 -0.340 0.000 0.799 218 K CA -1.170 54.958 56.287 -0.265 0.000 0.656 218 K CB 0.680 33.018 32.500 -0.270 0.000 1.646 218 K HN 0.651 nan 8.250 nan 0.000 0.479 219 G N -0.574 107.987 108.800 -0.399 0.000 2.559 219 G HA2 0.479 4.438 3.960 -0.000 0.000 0.291 219 G HA3 0.479 4.438 3.960 -0.000 0.000 0.291 219 G C -2.107 172.481 174.900 -0.520 0.000 1.424 219 G CA -0.752 44.033 45.100 -0.526 0.000 0.786 219 G HN 0.284 nan 8.290 nan 0.000 0.485 220 Y N -0.307 119.674 120.300 -0.531 0.000 2.352 220 Y HA 0.711 5.261 4.550 -0.000 0.000 0.326 220 Y C 0.959 176.481 175.900 -0.631 0.000 1.166 220 Y CA -0.542 57.194 58.100 -0.606 0.000 1.182 220 Y CB 1.988 39.953 38.460 -0.825 0.000 1.216 220 Y HN 0.763 nan 8.280 nan 0.000 0.474 221 G N 1.689 110.509 108.800 0.034 0.000 2.619 221 G HA2 0.627 4.587 3.960 -0.000 0.000 0.296 221 G HA3 0.627 4.587 3.960 -0.000 0.000 0.296 221 G C -1.430 173.849 174.900 0.631 0.000 1.334 221 G CA -0.987 44.315 45.100 0.337 0.000 0.934 221 G HN 0.557 nan 8.290 nan 0.000 0.476 222 I N 1.509 122.401 120.570 0.538 0.000 2.396 222 I HA 0.409 4.579 4.170 -0.000 0.000 0.289 222 I C 0.811 177.023 176.117 0.157 0.000 1.056 222 I CA -0.253 61.233 61.300 0.309 0.000 1.365 222 I CB 1.369 39.471 38.000 0.169 0.000 1.407 222 I HN 0.500 nan 8.210 nan 0.000 0.509 223 A N 5.223 128.040 122.820 -0.004 0.000 2.312 223 A HA 0.832 5.152 4.320 -0.000 0.000 0.326 223 A C -0.018 177.426 177.584 -0.234 0.000 1.172 223 A CA -0.364 51.492 52.037 -0.302 0.000 0.821 223 A CB 0.969 19.619 19.000 -0.583 0.000 1.166 223 A HN 0.728 nan 8.150 nan 0.000 0.493 224 T N -0.303 114.089 114.554 -0.269 0.000 2.896 224 T HA 0.715 5.065 4.350 -0.000 0.000 0.297 224 T C -3.203 171.357 174.700 -0.234 0.000 1.108 224 T CA -2.029 59.947 62.100 -0.206 0.000 1.004 224 T CB 1.473 70.253 68.868 -0.146 0.000 1.159 224 T HN 0.299 nan 8.240 nan 0.000 0.499 225 P HA 0.268 nan 4.420 nan 0.000 0.269 225 P C -0.446 176.752 177.300 -0.170 0.000 1.209 225 P CA -0.458 62.523 63.100 -0.198 0.000 0.776 225 P CB 0.333 31.938 31.700 -0.158 0.000 0.876 226 K N 2.356 122.652 120.400 -0.173 0.000 2.491 226 K HA 0.217 4.537 4.320 -0.000 0.000 0.279 226 K C 1.317 177.860 176.600 -0.096 0.000 1.026 226 K CA 1.704 57.912 56.287 -0.131 0.000 1.070 226 K CB -1.166 31.260 32.500 -0.122 0.000 0.887 226 K HN 0.724 nan 8.250 nan 0.000 0.481 227 G N 2.242 110.996 108.800 -0.077 0.000 2.143 227 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.248 227 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.248 227 G C 0.174 175.039 174.900 -0.059 0.000 0.991 227 G CA 0.448 45.513 45.100 -0.058 0.000 0.689 227 G HN 0.770 nan 8.290 nan 0.000 0.522 228 S N -0.506 115.149 115.700 -0.074 0.000 2.579 228 S HA 0.487 4.957 4.470 -0.000 0.000 0.275 228 S C 1.767 176.333 174.600 -0.057 0.000 1.345 228 S CA 0.972 59.127 58.200 -0.076 0.000 1.031 228 S CB 1.336 64.477 63.200 -0.099 0.000 0.892 228 S HN 1.107 nan 8.310 nan 0.000 0.529 229 S N 2.981 118.648 115.700 -0.055 0.000 2.489 229 S HA 0.092 4.562 4.470 -0.000 0.000 0.228 229 S C 1.555 176.137 174.600 -0.031 0.000 0.995 229 S CA 0.534 58.711 58.200 -0.037 0.000 0.934 229 S CB -0.492 62.688 63.200 -0.034 0.000 0.771 229 S HN 0.718 nan 8.310 nan 0.000 0.522 230 L N 0.645 121.835 121.223 -0.055 0.000 2.270 230 L HA 0.168 4.507 4.340 -0.000 0.000 0.210 230 L C 2.741 179.606 176.870 -0.008 0.000 1.104 230 L CA 0.627 55.443 54.840 -0.041 0.000 0.804 230 L CB -1.022 40.966 42.059 -0.119 0.000 0.937 230 L HN 0.440 nan 8.230 nan 0.000 0.450 231 G N 0.984 109.768 108.800 -0.025 0.000 2.649 231 G HA2 -0.448 3.511 3.960 -0.000 0.000 0.220 231 G HA3 -0.448 3.511 3.960 -0.000 0.000 0.220 231 G C 1.292 176.201 174.900 0.015 0.000 1.189 231 G CA 1.644 46.738 45.100 -0.011 0.000 0.777 231 G HN 0.387 nan 8.290 nan 0.000 0.602 232 N N 1.076 119.784 118.700 0.014 0.000 2.025 232 N HA -0.048 4.692 4.740 -0.000 0.000 0.194 232 N C 2.472 178.003 175.510 0.035 0.000 1.044 232 N CA 2.308 55.372 53.050 0.023 0.000 0.851 232 N CB -0.572 37.925 38.487 0.018 0.000 1.036 232 N HN 0.323 nan 8.380 nan 0.000 0.422 233 A N -0.072 122.776 122.820 0.047 0.000 1.908 233 A HA -0.117 4.202 4.320 -0.000 0.000 0.218 233 A C 2.471 180.098 177.584 0.072 0.000 1.181 233 A CA 1.878 53.955 52.037 0.066 0.000 0.627 233 A CB -1.033 18.024 19.000 0.095 0.000 0.818 233 A HN 0.216 nan 8.150 nan 0.000 0.445 234 V N 0.632 120.595 119.914 0.082 0.000 2.407 234 V HA -0.250 3.869 4.120 -0.000 0.000 0.248 234 V C 2.416 178.545 176.094 0.057 0.000 1.055 234 V CA 2.315 64.664 62.300 0.081 0.000 1.049 234 V CB -1.089 30.785 31.823 0.085 0.000 0.662 234 V HN 0.761 nan 8.190 nan 0.000 0.455 235 N N 0.239 118.972 118.700 0.054 0.000 2.120 235 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 235 N C 1.672 177.203 175.510 0.035 0.000 1.024 235 N CA 1.480 54.563 53.050 0.054 0.000 0.852 235 N CB -0.253 38.263 38.487 0.049 0.000 1.003 235 N HN 0.437 nan 8.380 nan 0.000 0.424 236 L N -0.359 120.880 121.223 0.027 0.000 2.083 236 L HA -0.065 4.274 4.340 -0.000 0.000 0.209 236 L C 2.416 179.277 176.870 -0.015 0.000 1.083 236 L CA 1.127 55.974 54.840 0.012 0.000 0.752 236 L CB -0.631 41.438 42.059 0.018 0.000 0.899 236 L HN 0.236 nan 8.230 nan 0.000 0.433 237 A N -0.203 122.607 122.820 -0.017 0.000 1.898 237 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 237 A C 2.355 179.880 177.584 -0.100 0.000 1.181 237 A CA 1.605 53.590 52.037 -0.088 0.000 0.620 237 A CB -0.806 18.166 19.000 -0.047 0.000 0.819 237 A HN 0.165 nan 8.150 nan 0.000 0.442 238 V N 0.160 120.061 119.914 -0.023 0.000 2.332 238 V HA -0.235 3.884 4.120 -0.000 0.000 0.248 238 V C 2.544 178.645 176.094 0.011 0.000 1.055 238 V CA 1.728 64.039 62.300 0.018 0.000 1.038 238 V CB -0.664 31.217 31.823 0.097 0.000 0.651 238 V HN 0.488 nan 8.190 nan 0.000 0.450 239 L N -0.111 121.114 121.223 0.004 0.000 2.017 239 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 239 L C 2.432 179.286 176.870 -0.027 0.000 1.073 239 L CA 2.143 56.983 54.840 -0.000 0.000 0.745 239 L CB -1.317 40.743 42.059 0.002 0.000 0.894 239 L HN 0.377 nan 8.230 nan 0.000 0.432 240 K N 0.154 120.515 120.400 -0.065 0.000 2.009 240 K HA -0.159 4.160 4.320 -0.000 0.000 0.210 240 K C 2.147 178.679 176.600 -0.113 0.000 1.049 240 K CA 1.452 57.680 56.287 -0.099 0.000 0.929 240 K CB -0.394 32.003 32.500 -0.171 0.000 0.714 240 K HN 0.208 nan 8.250 nan 0.000 0.440 241 L N 0.311 121.440 121.223 -0.156 0.000 2.131 241 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 241 L C 2.566 179.420 176.870 -0.026 0.000 1.092 241 L CA 1.398 56.170 54.840 -0.113 0.000 0.759 241 L CB -0.562 41.420 42.059 -0.127 0.000 0.903 241 L HN 0.318 nan 8.230 nan 0.000 0.435 242 S N -0.089 115.610 115.700 -0.001 0.000 2.357 242 S HA -0.174 4.295 4.470 -0.000 0.000 0.221 242 S C 1.830 176.440 174.600 0.017 0.000 1.031 242 S CA 1.221 59.440 58.200 0.031 0.000 0.982 242 S CB -0.033 63.193 63.200 0.043 0.000 0.853 242 S HN 0.433 nan 8.310 nan 0.000 0.458 243 E N 0.066 120.267 120.200 0.003 0.000 2.204 243 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 243 E C 1.856 178.459 176.600 0.004 0.000 0.989 243 E CA 0.788 57.190 56.400 0.003 0.000 0.824 243 E CB 0.018 29.716 29.700 -0.003 0.000 0.756 243 E HN 0.477 nan 8.360 nan 0.000 0.477 244 Q N -0.776 119.023 119.800 -0.002 0.000 2.444 244 Q HA 0.059 4.398 4.340 -0.000 0.000 0.206 244 Q C 1.222 177.232 176.000 0.017 0.000 0.948 244 Q CA 0.780 56.586 55.803 0.006 0.000 0.946 244 Q CB 0.985 29.723 28.738 0.000 0.000 1.027 244 Q HN 0.412 nan 8.270 nan 0.000 0.513 245 G N 1.306 110.119 108.800 0.022 0.000 2.159 245 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.256 245 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.256 245 G C 0.700 175.628 174.900 0.047 0.000 0.977 245 G CA 0.598 45.719 45.100 0.035 0.000 0.652 245 G HN 0.433 nan 8.290 nan 0.000 0.531 246 L N 0.274 121.520 121.223 0.037 0.000 2.093 246 L HA 0.237 4.577 4.340 -0.000 0.000 0.208 246 L C 2.744 179.655 176.870 0.068 0.000 1.085 246 L CA 2.214 57.078 54.840 0.041 0.000 0.755 246 L CB -0.241 41.827 42.059 0.014 0.000 0.904 246 L HN 0.377 nan 8.230 nan 0.000 0.435 247 L N -0.090 121.187 121.223 0.090 0.000 2.083 247 L HA -0.189 4.150 4.340 -0.000 0.000 0.209 247 L C 2.771 179.774 176.870 0.222 0.000 1.083 247 L CA 1.642 56.590 54.840 0.180 0.000 0.752 247 L CB -1.743 40.443 42.059 0.212 0.000 0.899 247 L HN 0.515 nan 8.230 nan 0.000 0.433 248 D N 0.325 120.812 120.400 0.146 0.000 2.144 248 D HA -0.220 4.420 4.640 -0.000 0.000 0.200 248 D C 2.208 178.601 176.300 0.156 0.000 0.978 248 D CA 1.468 55.548 54.000 0.133 0.000 0.833 248 D CB -0.260 40.592 40.800 0.086 0.000 0.961 248 D HN 0.354 nan 8.370 nan 0.000 0.470 249 K N -0.836 119.643 120.400 0.131 0.000 2.026 249 K HA -0.080 4.239 4.320 -0.000 0.000 0.208 249 K C 2.143 178.844 176.600 0.169 0.000 1.048 249 K CA 0.936 57.295 56.287 0.120 0.000 0.929 249 K CB -0.171 32.377 32.500 0.079 0.000 0.713 249 K HN 0.230 nan 8.250 nan 0.000 0.439 250 L N 1.778 123.126 121.223 0.209 0.000 2.083 250 L HA -0.119 4.220 4.340 -0.000 0.000 0.209 250 L C 2.348 179.603 176.870 0.641 0.000 1.083 250 L CA 1.707 56.745 54.840 0.330 0.000 0.752 250 L CB -0.663 41.427 42.059 0.052 0.000 0.899 250 L HN 0.197 nan 8.230 nan 0.000 0.433 251 K N -0.756 119.986 120.400 0.570 0.000 2.057 251 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 251 K C 1.905 178.747 176.600 0.403 0.000 1.049 251 K CA 1.283 57.820 56.287 0.417 0.000 0.931 251 K CB 0.030 32.519 32.500 -0.018 0.000 0.714 251 K HN 0.310 nan 8.250 nan 0.000 0.440 252 N N 1.206 120.094 118.700 0.314 0.000 2.188 252 N HA -0.184 4.555 4.740 -0.000 0.000 0.184 252 N C 1.605 177.249 175.510 0.224 0.000 1.018 252 N CA 1.083 54.324 53.050 0.317 0.000 0.858 252 N CB -0.117 38.519 38.487 0.249 0.000 0.989 252 N HN 0.314 nan 8.380 nan 0.000 0.426 253 K N -0.005 120.479 120.400 0.139 0.000 2.026 253 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 253 K C 1.424 177.878 176.600 -0.243 0.000 1.048 253 K CA 1.254 57.471 56.287 -0.116 0.000 0.929 253 K CB -0.131 32.211 32.500 -0.263 0.000 0.713 253 K HN 0.173 nan 8.250 nan 0.000 0.439 254 W N -1.081 120.360 121.300 0.235 0.000 2.942 254 W HA 0.098 4.758 4.660 -0.000 0.000 0.263 254 W C 1.820 178.317 176.519 -0.036 0.000 1.296 254 W CA -0.663 56.739 57.345 0.095 0.000 1.504 254 W CB 0.146 29.639 29.460 0.055 0.000 1.096 254 W HN 0.181 nan 8.180 nan 0.000 0.639 255 W N -2.178 119.112 121.300 -0.017 0.000 2.780 255 W HA -0.005 4.655 4.660 -0.000 0.000 0.272 255 W C 1.287 177.538 176.519 -0.447 0.000 1.116 255 W CA 0.782 57.927 57.345 -0.333 0.000 1.600 255 W CB -0.543 28.378 29.460 -0.899 0.000 1.086 255 W HN -0.113 nan 8.180 nan 0.000 0.584 256 Y N -0.026 120.484 120.300 0.350 0.000 2.558 256 Y HA 0.057 4.607 4.550 -0.000 0.000 0.273 256 Y C 1.904 177.868 175.900 0.107 0.000 1.100 256 Y CA 0.046 58.263 58.100 0.194 0.000 1.276 256 Y CB -1.031 37.529 38.460 0.168 0.000 1.196 256 Y HN -0.243 nan 8.280 nan 0.000 0.527 257 D N 1.027 121.544 120.400 0.194 0.000 2.182 257 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 257 D C 1.872 178.195 176.300 0.039 0.000 0.986 257 D CA 1.906 55.958 54.000 0.086 0.000 0.847 257 D CB -0.058 40.751 40.800 0.015 0.000 0.942 257 D HN 0.435 nan 8.370 nan 0.000 0.467 258 K N 0.865 121.281 120.400 0.027 0.000 2.440 258 K HA 0.404 4.724 4.320 -0.000 0.000 0.206 258 K C 0.963 177.583 176.600 0.034 0.000 1.025 258 K CA 0.273 56.566 56.287 0.010 0.000 1.135 258 K CB -0.246 nan 32.500 nan 0.000 0.856 258 K HN 0.199 nan 8.250 nan 0.000 0.502 259 G N 0.410 109.252 108.800 0.070 0.000 2.474 259 G HA2 0.165 4.125 3.960 -0.000 0.000 0.233 259 G HA3 0.165 4.125 3.960 -0.000 0.000 0.233 259 G C 0.287 175.205 174.900 0.030 0.000 1.278 259 G CA -0.097 45.041 45.100 0.064 0.000 0.861 259 G HN 0.575 nan 8.290 nan 0.000 0.567 260 E N 0.008 120.209 120.200 0.002 0.000 2.526 260 E HA 0.122 4.472 4.350 -0.000 0.000 0.208 260 E C 0.347 176.950 176.600 0.005 0.000 0.997 260 E CA -0.286 56.113 56.400 -0.002 0.000 0.961 260 E CB 0.486 30.173 29.700 -0.022 0.000 1.030 260 E HN 0.443 nan 8.360 nan 0.000 0.483 261 c N 0.000 118.609 118.600 0.015 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 261 c CA 0.000 56.341 56.329 0.020 0.000 1.963 261 c CB 0.000 42.522 42.510 0.020 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568