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 3fwq_1_B DATA FIRST_RESID 2 DATA SEQUENCE SGPVPSRARV YTDVNTHRPR EYWDYESHVV EWGNQDDYQL VRKLGRGKYS DATA SEQUENCE EVFEAINITN NEKVVVKILK PVKKKKIKRE IKILENLRGG PNIITLADIV DATA SEQUENCE KDPVSRTPAL VFEHVNNTDF KQLYQTLTDY DIRFYMYEIL KALDYCHSMG DATA SEQUENCE IMHRDVKPHN VMIDHEHRKL RLIDWGLAEF YHPGQEYNVR VASRYFKGPE DATA SEQUENCE LLVDYQMYDY SLDMWSLGCM LASMIFRKEP FFHGHDNYDQ LVRIAKVLGT DATA SEQUENCE EDLYDYIDKY NIELDPRFND ILGRHSRKRW ERFVHSENQH LVSPEALDFL DATA SEQUENCE DKLLRYDHQS RLTAREAMEH PYFYTVVKDQ ARMG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.618 174.600 0.031 0.000 1.055 2 S CA 0.000 58.214 58.200 0.023 0.000 1.107 2 S CB 0.000 63.212 63.200 0.020 0.000 0.593 3 G N 1.336 110.161 108.800 0.041 0.000 2.270 3 G HA2 0.200 4.160 3.960 0.001 0.000 0.268 3 G HA3 0.200 4.160 3.960 0.001 0.000 0.268 3 G C -3.316 171.634 174.900 0.084 0.000 1.312 3 G CA -0.166 44.967 45.100 0.056 0.000 1.050 3 G HN 0.781 nan 8.290 nan 0.000 0.474 4 P HA 0.420 nan 4.420 nan 0.000 0.268 4 P C 0.216 177.649 177.300 0.221 0.000 1.205 4 P CA -0.093 63.135 63.100 0.213 0.000 0.771 4 P CB 1.077 32.963 31.700 0.311 0.000 0.858 5 V N 5.880 125.941 119.914 0.244 0.000 2.529 5 V HA 0.069 4.190 4.120 0.001 0.000 0.292 5 V C -1.437 174.863 176.094 0.344 0.000 1.028 5 V CA -0.972 61.454 62.300 0.210 0.000 1.074 5 V CB -0.019 31.858 31.823 0.090 0.000 0.958 5 V HN 0.640 nan 8.190 nan 0.000 0.481 6 P HA 0.122 nan 4.420 nan 0.000 0.269 6 P C -0.519 176.987 177.300 0.343 0.000 1.209 6 P CA 0.120 63.373 63.100 0.254 0.000 0.776 6 P CB 0.928 32.715 31.700 0.145 0.000 0.876 7 S N 1.900 117.836 115.700 0.393 0.000 2.549 7 S HA 0.633 5.104 4.470 0.001 0.000 0.280 7 S C -0.874 173.936 174.600 0.350 0.000 1.109 7 S CA -0.800 57.672 58.200 0.454 0.000 0.905 7 S CB 1.213 64.854 63.200 0.735 0.000 1.081 7 S HN 0.360 nan 8.310 nan 0.000 0.477 8 R N 1.553 122.240 120.500 0.312 0.000 2.686 8 R HA 0.685 5.025 4.340 0.001 0.000 0.283 8 R C -0.457 175.992 176.300 0.248 0.000 0.978 8 R CA -0.740 55.543 56.100 0.304 0.000 0.897 8 R CB 1.855 32.294 30.300 0.232 0.000 1.192 8 R HN 0.790 nan 8.270 nan 0.000 0.457 9 A N 2.130 125.059 122.820 0.181 0.000 2.540 9 A HA 0.018 4.339 4.320 0.001 0.000 0.239 9 A C 0.852 178.501 177.584 0.108 0.000 1.061 9 A CA 0.255 52.302 52.037 0.017 0.000 0.758 9 A CB 0.305 19.109 19.000 -0.326 0.000 0.991 9 A HN 0.870 nan 8.150 nan 0.000 0.502 10 R N 0.711 121.265 120.500 0.090 0.000 2.093 10 R HA 0.003 4.343 4.340 0.001 0.000 0.224 10 R C 0.581 176.894 176.300 0.022 0.000 1.101 10 R CA 1.462 57.602 56.100 0.066 0.000 0.979 10 R CB -0.355 29.977 30.300 0.054 0.000 0.877 10 R HN 0.753 nan 8.270 nan 0.000 0.441 11 V N -3.258 116.656 119.914 -0.001 0.000 2.732 11 V HA 0.259 4.379 4.120 0.001 0.000 0.310 11 V C -0.358 175.725 176.094 -0.019 0.000 1.053 11 V CA -1.252 60.941 62.300 -0.179 0.000 0.957 11 V CB 0.936 32.517 31.823 -0.403 0.000 1.018 11 V HN 0.415 nan 8.190 nan 0.000 0.452 12 Y N 0.680 121.015 120.300 0.058 0.000 3.396 12 Y HA -0.262 4.288 4.550 0.001 0.000 0.214 12 Y C 1.631 177.688 175.900 0.261 0.000 1.203 12 Y CA 0.951 59.101 58.100 0.083 0.000 1.401 12 Y CB -2.912 35.475 38.460 -0.121 0.000 1.409 12 Y HN 0.900 nan 8.280 nan 0.000 0.594 13 T N -1.420 113.334 114.554 0.333 0.000 2.720 13 T HA -0.167 4.183 4.350 0.001 0.000 0.268 13 T C 1.103 175.985 174.700 0.304 0.000 1.037 13 T CA 1.792 64.114 62.100 0.371 0.000 1.144 13 T CB -0.005 69.011 68.868 0.247 0.000 0.864 13 T HN 0.447 nan 8.240 nan 0.000 0.444 14 D N 0.771 121.263 120.400 0.153 0.000 2.501 14 D HA 0.176 4.816 4.640 0.001 0.000 0.224 14 D C 1.968 178.131 176.300 -0.227 0.000 1.202 14 D CA 0.066 53.996 54.000 -0.117 0.000 0.829 14 D CB 0.304 40.921 40.800 -0.304 0.000 1.023 14 D HN 0.371 nan 8.370 nan 0.000 0.499 15 V N -0.882 119.078 119.914 0.076 0.000 2.469 15 V HA -0.220 3.900 4.120 0.001 0.000 0.251 15 V C 1.742 177.855 176.094 0.032 0.000 1.064 15 V CA 1.368 63.728 62.300 0.100 0.000 1.066 15 V CB -0.515 31.386 31.823 0.131 0.000 0.667 15 V HN 0.043 nan 8.190 nan 0.000 0.461 16 N N 0.587 119.321 118.700 0.057 0.000 2.300 16 N HA -0.055 4.685 4.740 0.001 0.000 0.179 16 N C 1.892 177.406 175.510 0.007 0.000 1.016 16 N CA 1.741 54.844 53.050 0.089 0.000 0.876 16 N CB -0.440 38.077 38.487 0.050 0.000 0.979 16 N HN 0.583 nan 8.380 nan 0.000 0.432 17 T N 0.762 115.237 114.554 -0.133 0.000 2.708 17 T HA -0.092 4.258 4.350 0.001 0.000 0.266 17 T C 1.330 176.025 174.700 -0.010 0.000 1.037 17 T CA 1.084 63.104 62.100 -0.134 0.000 1.146 17 T CB -0.304 68.406 68.868 -0.265 0.000 0.865 17 T HN 0.347 nan 8.240 nan 0.000 0.435 18 H N 0.908 120.021 119.070 0.072 0.000 2.545 18 H HA 0.198 4.754 4.556 0.000 0.000 0.282 18 H C 1.191 176.543 175.328 0.040 0.000 1.020 18 H CA 0.499 56.578 56.048 0.051 0.000 1.243 18 H CB -0.057 29.726 29.762 0.034 0.000 1.377 18 H HN 0.284 nan 8.280 nan 0.000 0.581 19 R N 0.808 121.390 120.500 0.138 0.000 2.596 19 R HA 0.268 4.608 4.340 0.001 0.000 0.267 19 R C -2.207 174.189 176.300 0.160 0.000 1.026 19 R CA -1.797 54.345 56.100 0.071 0.000 1.087 19 R CB 0.231 30.451 30.300 -0.134 0.000 1.132 19 R HN 0.006 nan 8.270 nan 0.000 0.531 20 P HA -0.055 nan 4.420 nan 0.000 0.269 20 P C 0.075 177.363 177.300 -0.019 0.000 1.217 20 P CA 0.046 63.177 63.100 0.053 0.000 0.783 20 P CB 0.529 32.243 31.700 0.023 0.000 0.898 21 R N 2.618 123.018 120.500 -0.167 0.000 2.091 21 R HA -0.187 4.153 4.340 0.001 0.000 0.238 21 R C 1.760 177.624 176.300 -0.726 0.000 1.136 21 R CA 1.921 57.672 56.100 -0.581 0.000 0.959 21 R CB -0.300 29.751 30.300 -0.415 0.000 0.856 21 R HN 0.623 nan 8.270 nan 0.000 0.437 22 E N -0.753 119.233 120.200 -0.356 0.000 2.333 22 E HA -0.256 4.094 4.350 0.001 0.000 0.198 22 E C 1.620 178.076 176.600 -0.241 0.000 1.007 22 E CA 1.030 57.267 56.400 -0.271 0.000 0.845 22 E CB -0.576 29.044 29.700 -0.133 0.000 0.766 22 E HN 0.536 nan 8.360 nan 0.000 0.507 23 Y N 1.897 122.018 120.300 -0.298 0.000 2.133 23 Y HA -0.201 4.349 4.550 0.000 0.000 0.287 23 Y C 2.083 177.824 175.900 -0.266 0.000 1.134 23 Y CA 2.231 60.239 58.100 -0.153 0.000 1.133 23 Y CB -0.259 38.217 38.460 0.026 0.000 0.987 23 Y HN 0.270 nan 8.280 nan 0.000 0.502 24 W N -0.587 120.505 121.300 -0.347 0.000 2.735 24 W HA 0.187 4.847 4.660 0.000 0.000 0.264 24 W C 0.063 176.189 176.519 -0.655 0.000 1.233 24 W CA 0.375 57.087 57.345 -1.056 0.000 1.408 24 W CB -1.028 28.116 29.460 -0.526 0.000 1.038 24 W HN 0.101 nan 8.180 nan 0.000 0.603 25 D N 2.280 122.120 120.400 -0.933 0.000 2.541 25 D HA -0.062 4.578 4.640 0.001 0.000 0.231 25 D C 1.302 177.345 176.300 -0.428 0.000 1.163 25 D CA -0.156 53.379 54.000 -0.776 0.000 1.077 25 D CB -0.633 39.526 40.800 -1.067 0.000 1.110 25 D HN 0.274 nan 8.370 nan 0.000 0.499 26 Y N 0.466 120.686 120.300 -0.133 0.000 2.421 26 Y HA -0.028 4.522 4.550 0.000 0.000 0.292 26 Y C 1.571 177.490 175.900 0.032 0.000 1.136 26 Y CA 0.444 58.539 58.100 -0.008 0.000 1.255 26 Y CB -0.498 38.046 38.460 0.140 0.000 0.991 26 Y HN 0.148 nan 8.280 nan 0.000 0.552 27 E N 1.251 121.320 120.200 -0.219 0.000 2.118 27 E HA -0.167 4.183 4.350 0.001 0.000 0.195 27 E C 2.169 178.747 176.600 -0.037 0.000 0.992 27 E CA 1.835 58.181 56.400 -0.090 0.000 0.804 27 E CB -0.314 29.265 29.700 -0.200 0.000 0.741 27 E HN 0.638 nan 8.360 nan 0.000 0.458 28 S N -0.532 115.119 115.700 -0.081 0.000 2.593 28 S HA -0.040 4.430 4.470 0.001 0.000 0.217 28 S C 0.677 175.277 174.600 -0.000 0.000 0.966 28 S CA -0.317 57.846 58.200 -0.062 0.000 0.914 28 S CB -0.346 62.784 63.200 -0.117 0.000 0.776 28 S HN 0.339 nan 8.310 nan 0.000 0.523 29 H N 1.975 121.003 119.070 -0.070 0.000 2.764 29 H HA 0.374 4.930 4.556 0.000 0.000 0.341 29 H C -0.421 174.874 175.328 -0.055 0.000 1.072 29 H CA -0.120 55.892 56.048 -0.061 0.000 1.444 29 H CB 1.222 30.959 29.762 -0.042 0.000 1.458 29 H HN 0.249 nan 8.280 nan 0.000 0.572 30 V N 3.707 123.318 119.914 -0.505 0.000 2.370 30 V HA 0.245 4.366 4.120 0.001 0.000 0.279 30 V C 0.147 175.799 176.094 -0.736 0.000 1.029 30 V CA -0.978 61.052 62.300 -0.450 0.000 0.870 30 V CB 0.784 32.478 31.823 -0.214 0.000 0.984 30 V HN 0.417 nan 8.190 nan 0.000 0.451 31 V N 4.583 124.120 119.914 -0.627 0.000 2.479 31 V HA 0.157 4.277 4.120 0.001 0.000 0.281 31 V C 0.826 176.518 176.094 -0.671 0.000 1.031 31 V CA 0.087 61.905 62.300 -0.803 0.000 1.038 31 V CB 0.385 31.472 31.823 -1.227 0.000 0.981 31 V HN 1.020 nan 8.190 nan 0.000 0.478 32 E N 4.675 124.587 120.200 -0.480 0.000 2.122 32 E HA 0.131 4.481 4.350 0.001 0.000 0.288 32 E C -0.693 175.817 176.600 -0.151 0.000 1.260 32 E CA -0.293 55.969 56.400 -0.230 0.000 1.344 32 E CB 0.204 29.830 29.700 -0.122 0.000 1.337 32 E HN 0.680 nan 8.360 nan 0.000 0.484 33 W N 1.191 122.478 121.300 -0.023 0.000 2.391 33 W HA 0.015 4.675 4.660 0.000 0.000 0.339 33 W C 1.352 177.876 176.519 0.009 0.000 1.252 33 W CA -0.197 57.143 57.345 -0.007 0.000 1.304 33 W CB 0.341 29.795 29.460 -0.010 0.000 1.179 33 W HN 0.310 nan 8.180 nan 0.000 0.567 34 G N 1.803 110.774 108.800 0.286 0.000 2.537 34 G HA2 0.136 4.096 3.960 0.001 0.000 0.297 34 G HA3 0.136 4.096 3.960 0.001 0.000 0.297 34 G C -0.824 174.179 174.900 0.172 0.000 1.310 34 G CA -0.941 44.276 45.100 0.195 0.000 1.027 34 G HN 0.437 nan 8.290 nan 0.000 0.505 35 N N 0.727 119.495 118.700 0.113 0.000 2.406 35 N HA 0.035 4.776 4.740 0.001 0.000 0.251 35 N C 1.826 177.382 175.510 0.078 0.000 1.069 35 N CA -0.454 52.633 53.050 0.062 0.000 0.947 35 N CB 1.327 39.817 38.487 0.005 0.000 1.111 35 N HN 0.559 nan 8.380 nan 0.000 0.497 36 Q N 2.100 121.950 119.800 0.084 0.000 2.248 36 Q HA -0.186 4.154 4.340 0.001 0.000 0.208 36 Q C -0.350 175.695 176.000 0.075 0.000 0.984 36 Q CA 1.572 57.437 55.803 0.104 0.000 0.875 36 Q CB -0.001 28.763 28.738 0.044 0.000 0.910 36 Q HN 0.566 nan 8.270 nan 0.000 0.433 37 D N 0.745 121.148 120.400 0.005 0.000 2.340 37 D HA -0.002 4.638 4.640 0.001 0.000 0.220 37 D C 0.202 176.439 176.300 -0.105 0.000 1.039 37 D CA 0.222 54.203 54.000 -0.032 0.000 0.866 37 D CB 0.193 40.973 40.800 -0.033 0.000 0.913 37 D HN 0.275 nan 8.370 nan 0.000 0.523 38 D N -0.485 119.783 120.400 -0.219 0.000 2.317 38 D HA -0.057 4.583 4.640 0.001 0.000 0.211 38 D C -0.270 175.634 176.300 -0.661 0.000 0.966 38 D CA 0.747 54.444 54.000 -0.506 0.000 0.876 38 D CB 0.156 40.492 40.800 -0.773 0.000 0.927 38 D HN 0.309 nan 8.370 nan 0.000 0.519 39 Y N 0.525 120.824 120.300 -0.002 0.000 2.326 39 Y HA 0.398 4.949 4.550 0.000 0.000 0.329 39 Y C 0.015 175.907 175.900 -0.014 0.000 0.973 39 Y CA -0.971 57.129 58.100 -0.001 0.000 1.162 39 Y CB 1.138 39.602 38.460 0.008 0.000 1.147 39 Y HN -0.354 nan 8.280 nan 0.000 0.456 40 Q N 3.833 123.696 119.800 0.105 0.000 2.296 40 Q HA 0.437 4.777 4.340 0.001 0.000 0.257 40 Q C -0.842 175.192 176.000 0.058 0.000 0.942 40 Q CA -0.595 55.239 55.803 0.051 0.000 0.939 40 Q CB 1.458 30.211 28.738 0.025 0.000 1.198 40 Q HN 0.635 nan 8.270 nan 0.000 0.429 41 L N 3.020 124.251 121.223 0.014 0.000 2.360 41 L HA 0.065 4.405 4.340 0.001 0.000 0.276 41 L C 0.984 177.883 176.870 0.049 0.000 1.121 41 L CA -0.291 54.555 54.840 0.011 0.000 0.845 41 L CB 0.601 42.568 42.059 -0.153 0.000 1.143 41 L HN 0.570 nan 8.230 nan 0.000 0.452 42 V N 3.151 123.123 119.914 0.096 0.000 2.436 42 V HA 0.086 4.206 4.120 0.001 0.000 0.240 42 V C 0.687 176.855 176.094 0.122 0.000 1.040 42 V CA 0.987 63.341 62.300 0.090 0.000 1.052 42 V CB -0.245 31.625 31.823 0.077 0.000 0.707 42 V HN 0.978 nan 8.190 nan 0.000 0.469 43 R N 0.038 120.648 120.500 0.185 0.000 2.716 43 R HA 0.458 4.798 4.340 0.001 0.000 0.271 43 R C -1.008 175.466 176.300 0.290 0.000 1.028 43 R CA -0.862 55.361 56.100 0.205 0.000 0.883 43 R CB 1.762 32.138 30.300 0.126 0.000 1.250 43 R HN 0.012 nan 8.270 nan 0.000 0.465 44 K N 1.344 121.863 120.400 0.199 0.000 2.218 44 K HA 0.259 4.579 4.320 0.001 0.000 0.276 44 K C 0.087 176.637 176.600 -0.084 0.000 1.022 44 K CA -0.415 55.830 56.287 -0.071 0.000 0.946 44 K CB 0.903 33.322 32.500 -0.135 0.000 1.000 44 K HN 0.673 nan 8.250 nan 0.000 0.468 45 L N 2.378 123.498 121.223 -0.172 0.000 2.515 45 L HA 0.301 4.642 4.340 0.001 0.000 0.223 45 L C 1.031 177.845 176.870 -0.093 0.000 1.079 45 L CA 0.340 55.132 54.840 -0.080 0.000 0.857 45 L CB 0.387 42.422 42.059 -0.039 0.000 1.050 45 L HN 1.069 nan 8.230 nan 0.000 0.476 46 G N -0.032 108.668 108.800 -0.168 0.000 2.270 46 G HA2 0.012 3.973 3.960 0.001 0.000 0.268 46 G HA3 0.012 3.973 3.960 0.001 0.000 0.268 46 G C -0.895 173.948 174.900 -0.094 0.000 1.312 46 G CA -0.507 44.529 45.100 -0.106 0.000 1.050 46 G HN 0.190 nan 8.290 nan 0.000 0.474 47 R N -1.291 119.201 120.500 -0.013 0.000 1.082 47 R HA 0.077 4.417 4.340 0.001 0.000 0.424 47 R C 0.556 176.871 176.300 0.026 0.000 1.359 47 R CA 1.545 57.668 56.100 0.039 0.000 1.252 47 R CB -1.324 29.020 30.300 0.073 0.000 3.555 47 R HN 2.478 nan 8.270 nan 0.000 0.502 48 G N 2.766 111.600 108.800 0.056 0.000 5.284 48 G HA2 0.137 4.097 3.960 0.001 0.000 0.236 48 G HA3 0.137 4.097 3.960 0.001 0.000 0.236 48 G C 0.285 175.224 174.900 0.065 0.000 0.870 48 G CA 0.272 45.404 45.100 0.053 0.000 0.724 48 G HN 0.529 nan 8.290 nan 0.000 0.336 49 K N -1.067 119.391 120.400 0.097 0.000 2.511 49 K HA 0.325 4.645 4.320 0.001 0.000 0.206 49 K C 0.906 177.586 176.600 0.133 0.000 1.333 49 K CA -0.199 56.146 56.287 0.097 0.000 0.957 49 K CB 0.574 33.129 32.500 0.091 0.000 1.172 49 K HN 0.151 nan 8.250 nan 0.000 0.547 50 Y N 0.284 120.616 120.300 0.052 0.000 2.535 50 Y HA 0.179 4.730 4.550 0.000 0.000 0.264 50 Y C 0.314 176.251 175.900 0.062 0.000 1.087 50 Y CA 0.852 58.986 58.100 0.056 0.000 1.285 50 Y CB 1.097 39.597 38.460 0.066 0.000 1.200 50 Y HN 0.085 nan 8.280 nan 0.000 0.514 51 S N -1.465 114.367 115.700 0.220 0.000 2.682 51 S HA 0.329 4.799 4.470 0.001 0.000 0.280 51 S C -1.830 172.846 174.600 0.126 0.000 1.207 51 S CA -1.156 57.143 58.200 0.165 0.000 0.987 51 S CB 1.746 65.081 63.200 0.225 0.000 1.263 51 S HN -0.010 nan 8.310 nan 0.000 0.494 52 E N 0.711 120.990 120.200 0.132 0.000 2.220 52 E HA 0.595 4.945 4.350 0.001 0.000 0.256 52 E C -1.297 175.315 176.600 0.020 0.000 0.881 52 E CA -0.614 55.825 56.400 0.065 0.000 0.766 52 E CB 1.878 31.698 29.700 0.199 0.000 1.187 52 E HN 0.533 nan 8.360 nan 0.000 0.419 53 V N 3.342 123.126 119.914 -0.217 0.000 2.435 53 V HA 0.554 4.674 4.120 0.001 0.000 0.290 53 V C -0.511 175.335 176.094 -0.415 0.000 1.030 53 V CA -0.633 61.589 62.300 -0.131 0.000 0.881 53 V CB 0.479 32.279 31.823 -0.037 0.000 0.983 53 V HN 0.472 nan 8.190 nan 0.000 0.445 54 F N 1.262 121.268 119.950 0.094 0.000 2.565 54 F HA 0.467 4.994 4.527 0.000 0.000 0.313 54 F C 0.202 176.063 175.800 0.102 0.000 1.091 54 F CA -0.702 57.350 58.000 0.087 0.000 0.915 54 F CB 1.814 40.860 39.000 0.077 0.000 1.208 54 F HN 0.365 nan 8.300 nan 0.000 0.453 55 E N 1.934 122.302 120.200 0.279 0.000 2.313 55 E HA 0.687 5.037 4.350 0.001 0.000 0.276 55 E C -1.041 175.680 176.600 0.202 0.000 1.031 55 E CA -0.036 56.502 56.400 0.230 0.000 0.857 55 E CB 1.604 31.420 29.700 0.194 0.000 1.040 55 E HN 0.780 nan 8.360 nan 0.000 0.408 56 A N 3.941 126.856 122.820 0.157 0.000 2.593 56 A HA 0.697 5.018 4.320 0.001 0.000 0.290 56 A C -0.927 176.716 177.584 0.098 0.000 1.126 56 A CA -0.780 51.333 52.037 0.127 0.000 0.695 56 A CB 0.919 20.001 19.000 0.137 0.000 1.290 56 A HN 0.576 nan 8.150 nan 0.000 0.414 57 I N -0.963 119.670 120.570 0.105 0.000 2.569 57 I HA 0.527 4.698 4.170 0.001 0.000 0.296 57 I C -0.396 175.810 176.117 0.148 0.000 1.028 57 I CA -0.821 60.535 61.300 0.093 0.000 1.082 57 I CB 2.084 40.111 38.000 0.044 0.000 1.264 57 I HN 0.533 nan 8.210 nan 0.000 0.429 58 N N 6.208 124.999 118.700 0.150 0.000 2.406 58 N HA 0.240 4.980 4.740 0.001 0.000 0.251 58 N C 0.246 175.760 175.510 0.007 0.000 1.069 58 N CA -0.471 52.651 53.050 0.120 0.000 0.947 58 N CB 1.202 39.790 38.487 0.168 0.000 1.111 58 N HN 0.869 nan 8.380 nan 0.000 0.497 59 I N 1.534 122.069 120.570 -0.059 0.000 3.780 59 I HA 0.143 4.313 4.170 0.001 0.000 0.312 59 I C 0.972 177.053 176.117 -0.061 0.000 1.377 59 I CA -0.187 61.082 61.300 -0.051 0.000 1.224 59 I CB -0.375 37.594 38.000 -0.052 0.000 1.110 59 I HN 0.376 nan 8.210 nan 0.000 0.418 60 T N -1.976 112.544 114.554 -0.056 0.000 3.026 60 T HA 0.130 4.480 4.350 0.001 0.000 0.245 60 T C 1.231 175.920 174.700 -0.019 0.000 1.004 60 T CA 0.593 62.667 62.100 -0.043 0.000 1.069 60 T CB -0.219 68.617 68.868 -0.053 0.000 1.005 60 T HN 0.510 nan 8.240 nan 0.000 0.472 61 N N 0.363 119.059 118.700 -0.007 0.000 2.159 61 N HA 0.225 4.965 4.740 0.001 0.000 0.217 61 N C 0.262 175.777 175.510 0.009 0.000 1.223 61 N CA -0.075 52.977 53.050 0.004 0.000 0.896 61 N CB -0.324 38.171 38.487 0.013 0.000 1.064 61 N HN 0.274 nan 8.380 nan 0.000 0.518 62 N N 0.436 119.141 118.700 0.008 0.000 2.776 62 N HA -0.221 4.520 4.740 0.001 0.000 0.249 62 N C -1.249 174.269 175.510 0.014 0.000 1.111 62 N CA 0.706 53.762 53.050 0.010 0.000 0.711 62 N CB -1.014 37.476 38.487 0.004 0.000 1.065 62 N HN 0.700 nan 8.380 nan 0.000 0.556 63 E N 0.701 120.918 120.200 0.029 0.000 2.249 63 E HA 0.189 4.539 4.350 0.001 0.000 0.280 63 E C -0.491 176.126 176.600 0.029 0.000 1.016 63 E CA -0.583 55.835 56.400 0.030 0.000 0.830 63 E CB 0.633 30.363 29.700 0.050 0.000 1.081 63 E HN 0.137 nan 8.360 nan 0.000 0.395 64 K N 2.506 122.890 120.400 -0.026 0.000 2.322 64 K HA 0.187 4.507 4.320 0.001 0.000 0.283 64 K C -0.020 176.581 176.600 0.003 0.000 1.042 64 K CA -0.350 55.879 56.287 -0.097 0.000 0.958 64 K CB 0.996 33.277 32.500 -0.365 0.000 0.984 64 K HN 0.338 nan 8.250 nan 0.000 0.473 65 V N -0.839 119.119 119.914 0.074 0.000 3.105 65 V HA 0.665 4.786 4.120 0.001 0.000 0.311 65 V C -0.782 175.436 176.094 0.208 0.000 1.282 65 V CA -0.980 61.411 62.300 0.152 0.000 1.065 65 V CB 1.990 33.868 31.823 0.092 0.000 1.136 65 V HN 0.338 nan 8.190 nan 0.000 0.469 66 V N 0.304 120.338 119.914 0.201 0.000 2.577 66 V HA 0.592 4.712 4.120 0.001 0.000 0.303 66 V C -0.572 175.645 176.094 0.204 0.000 1.042 66 V CA -0.435 62.006 62.300 0.236 0.000 0.872 66 V CB 1.656 33.633 31.823 0.257 0.000 0.998 66 V HN 0.754 nan 8.190 nan 0.000 0.423 67 V N 4.541 124.584 119.914 0.214 0.000 2.398 67 V HA 0.474 4.594 4.120 0.001 0.000 0.286 67 V C 0.042 176.313 176.094 0.296 0.000 1.026 67 V CA -0.704 61.704 62.300 0.179 0.000 0.868 67 V CB 1.787 33.684 31.823 0.124 0.000 0.982 67 V HN 0.838 nan 8.190 nan 0.000 0.443 68 K N 5.800 126.352 120.400 0.252 0.000 2.478 68 K HA 0.486 4.807 4.320 0.001 0.000 0.236 68 K C -0.624 176.114 176.600 0.230 0.000 1.021 68 K CA -0.518 55.943 56.287 0.290 0.000 1.010 68 K CB 0.558 33.312 32.500 0.422 0.000 1.331 68 K HN 0.647 nan 8.250 nan 0.000 0.470 69 I N 6.169 126.898 120.570 0.265 0.000 2.471 69 I HA -0.009 4.161 4.170 0.001 0.000 0.294 69 I C 0.346 176.564 176.117 0.169 0.000 1.123 69 I CA -0.122 61.301 61.300 0.205 0.000 1.336 69 I CB 0.090 38.237 38.000 0.245 0.000 1.430 69 I HN 0.420 nan 8.210 nan 0.000 0.533 70 L N 7.092 128.397 121.223 0.137 0.000 2.467 70 L HA 0.117 4.458 4.340 0.001 0.000 0.270 70 L C 0.934 177.848 176.870 0.074 0.000 1.205 70 L CA -0.187 54.721 54.840 0.114 0.000 0.828 70 L CB 0.048 42.172 42.059 0.108 0.000 1.101 70 L HN 0.466 nan 8.230 nan 0.000 0.479 71 K N 1.954 122.376 120.400 0.037 0.000 2.258 71 K HA 0.216 4.537 4.320 0.001 0.000 0.264 71 K C -2.168 174.435 176.600 0.004 0.000 1.007 71 K CA -1.465 54.825 56.287 0.006 0.000 0.941 71 K CB 0.194 32.665 32.500 -0.049 0.000 0.966 71 K HN 0.262 nan 8.250 nan 0.000 0.480 72 P HA 0.083 nan 4.420 nan 0.000 0.266 72 P C -0.703 176.598 177.300 0.001 0.000 1.215 72 P CA -0.004 63.099 63.100 0.006 0.000 0.763 72 P CB 0.649 32.351 31.700 0.004 0.000 0.806 73 V N 3.545 123.467 119.914 0.013 0.000 3.242 73 V HA 0.300 4.421 4.120 0.001 0.000 0.298 73 V C -1.097 175.020 176.094 0.038 0.000 1.352 73 V CA -1.158 61.152 62.300 0.016 0.000 1.052 73 V CB 2.503 34.328 31.823 0.003 0.000 1.101 73 V HN 0.337 nan 8.190 nan 0.000 0.446 74 K N 2.136 122.562 120.400 0.043 0.000 2.485 74 K HA 0.136 4.456 4.320 0.001 0.000 0.277 74 K C 0.822 177.473 176.600 0.086 0.000 0.990 74 K CA 0.360 56.684 56.287 0.061 0.000 0.994 74 K CB 0.207 32.746 32.500 0.064 0.000 0.906 74 K HN 0.581 nan 8.250 nan 0.000 0.488 75 K N 2.538 122.997 120.400 0.099 0.000 2.280 75 K HA -0.192 4.128 4.320 0.001 0.000 0.202 75 K C 1.312 178.002 176.600 0.151 0.000 1.047 75 K CA 1.412 57.781 56.287 0.137 0.000 0.942 75 K CB 0.130 32.716 32.500 0.142 0.000 0.739 75 K HN 0.610 nan 8.250 nan 0.000 0.457 76 K N -0.075 120.417 120.400 0.154 0.000 2.217 76 K HA -0.080 4.240 4.320 0.001 0.000 0.202 76 K C 1.451 178.183 176.600 0.220 0.000 1.051 76 K CA 0.856 57.281 56.287 0.229 0.000 0.952 76 K CB 0.120 32.761 32.500 0.235 0.000 0.736 76 K HN -0.084 nan 8.250 nan 0.000 0.453 77 K N 0.949 121.422 120.400 0.123 0.000 2.243 77 K HA 0.084 4.404 4.320 0.001 0.000 0.201 77 K C 2.115 178.724 176.600 0.015 0.000 1.051 77 K CA 0.643 56.951 56.287 0.034 0.000 0.970 77 K CB -0.047 32.477 32.500 0.040 0.000 0.755 77 K HN 0.242 nan 8.250 nan 0.000 0.465 78 I N 1.402 122.015 120.570 0.073 0.000 2.179 78 I HA -0.284 3.887 4.170 0.001 0.000 0.242 78 I C 2.210 178.364 176.117 0.062 0.000 1.088 78 I CA 1.428 62.783 61.300 0.093 0.000 1.357 78 I CB -0.208 37.896 38.000 0.173 0.000 1.051 78 I HN 0.090 nan 8.210 nan 0.000 0.409 79 K N 0.340 120.793 120.400 0.088 0.000 2.097 79 K HA -0.192 4.128 4.320 0.001 0.000 0.206 79 K C 2.275 178.908 176.600 0.055 0.000 1.049 79 K CA 1.113 57.468 56.287 0.113 0.000 0.933 79 K CB -0.214 32.413 32.500 0.211 0.000 0.717 79 K HN 0.203 nan 8.250 nan 0.000 0.442 80 R N 1.492 121.895 120.500 -0.163 0.000 2.083 80 R HA -0.206 4.135 4.340 0.001 0.000 0.237 80 R C 2.201 178.375 176.300 -0.210 0.000 1.137 80 R CA 1.887 57.649 56.100 -0.563 0.000 0.951 80 R CB -0.046 29.718 30.300 -0.894 0.000 0.851 80 R HN 0.239 nan 8.270 nan 0.000 0.434 81 E N 0.134 120.274 120.200 -0.101 0.000 2.047 81 E HA -0.170 4.180 4.350 0.001 0.000 0.191 81 E C 2.083 178.675 176.600 -0.013 0.000 0.987 81 E CA 1.256 57.646 56.400 -0.017 0.000 0.799 81 E CB -0.050 29.681 29.700 0.052 0.000 0.752 81 E HN 0.389 nan 8.360 nan 0.000 0.449 82 I N 0.826 121.389 120.570 -0.012 0.000 2.163 82 I HA -0.282 3.888 4.170 0.001 0.000 0.243 82 I C 2.597 178.690 176.117 -0.040 0.000 1.085 82 I CA 1.242 62.523 61.300 -0.031 0.000 1.347 82 I CB -0.205 37.765 38.000 -0.049 0.000 1.044 82 I HN 0.036 nan 8.210 nan 0.000 0.408 83 K N 1.411 121.806 120.400 -0.008 0.000 2.097 83 K HA -0.106 4.214 4.320 0.001 0.000 0.206 83 K C 1.868 178.432 176.600 -0.060 0.000 1.049 83 K CA 1.461 57.720 56.287 -0.047 0.000 0.933 83 K CB -0.267 32.264 32.500 0.053 0.000 0.717 83 K HN 0.238 nan 8.250 nan 0.000 0.442 84 I N 0.258 120.772 120.570 -0.094 0.000 2.179 84 I HA -0.290 3.881 4.170 0.001 0.000 0.242 84 I C 2.049 178.006 176.117 -0.267 0.000 1.088 84 I CA 1.145 62.290 61.300 -0.258 0.000 1.357 84 I CB -0.202 37.602 38.000 -0.327 0.000 1.051 84 I HN 0.132 nan 8.210 nan 0.000 0.409 85 L N 0.592 121.689 121.223 -0.210 0.000 2.079 85 L HA -0.232 4.108 4.340 0.001 0.000 0.210 85 L C 2.636 179.411 176.870 -0.159 0.000 1.081 85 L CA 1.822 56.532 54.840 -0.217 0.000 0.752 85 L CB -0.654 41.361 42.059 -0.073 0.000 0.896 85 L HN 0.409 nan 8.230 nan 0.000 0.433 86 E N -0.850 119.277 120.200 -0.121 0.000 2.208 86 E HA -0.182 4.168 4.350 0.001 0.000 0.193 86 E C 1.665 178.221 176.600 -0.072 0.000 0.988 86 E CA 0.908 57.254 56.400 -0.090 0.000 0.828 86 E CB -0.217 29.430 29.700 -0.087 0.000 0.763 86 E HN 0.377 nan 8.360 nan 0.000 0.478 87 N N 0.653 119.294 118.700 -0.098 0.000 2.309 87 N HA -0.030 4.710 4.740 0.001 0.000 0.182 87 N C 1.453 176.985 175.510 0.036 0.000 1.018 87 N CA 0.861 53.893 53.050 -0.029 0.000 0.876 87 N CB 0.085 38.498 38.487 -0.124 0.000 0.972 87 N HN 0.306 nan 8.380 nan 0.000 0.434 88 L N 0.636 121.826 121.223 -0.056 0.000 2.640 88 L HA 0.177 4.517 4.340 0.001 0.000 0.230 88 L C 0.335 177.192 176.870 -0.022 0.000 1.123 88 L CA -0.248 54.585 54.840 -0.012 0.000 0.900 88 L CB 0.134 42.030 42.059 -0.272 0.000 1.146 88 L HN 0.067 nan 8.230 nan 0.000 0.484 89 R N 0.361 120.836 120.500 -0.040 0.000 2.489 89 R HA 0.370 4.710 4.340 0.001 0.000 0.287 89 R C 0.879 177.154 176.300 -0.041 0.000 1.053 89 R CA 0.629 56.701 56.100 -0.046 0.000 1.036 89 R CB 0.102 30.385 30.300 -0.029 0.000 0.966 89 R HN 0.126 nan 8.270 nan 0.000 0.432 90 G N 1.708 110.451 108.800 -0.096 0.000 2.194 90 G HA2 -0.235 3.725 3.960 0.001 0.000 0.236 90 G HA3 -0.235 3.725 3.960 0.001 0.000 0.236 90 G C 0.408 175.107 174.900 -0.336 0.000 0.987 90 G CA -0.339 44.679 45.100 -0.136 0.000 0.635 90 G HN 1.017 nan 8.290 nan 0.000 0.520 91 G N 1.315 109.841 108.800 -0.457 0.000 2.406 91 G HA2 0.551 4.511 3.960 0.001 0.000 0.251 91 G HA3 0.551 4.511 3.960 0.001 0.000 0.251 91 G C -1.589 172.983 174.900 -0.546 0.000 1.271 91 G CA -0.319 44.202 45.100 -0.964 0.000 0.859 91 G HN 0.267 nan 8.290 nan 0.000 0.540 92 P HA 0.063 nan 4.420 nan 0.000 0.266 92 P C -0.298 176.887 177.300 -0.191 0.000 1.215 92 P CA -0.151 62.777 63.100 -0.288 0.000 0.763 92 P CB 0.573 32.123 31.700 -0.251 0.000 0.806 93 N N 1.007 119.625 118.700 -0.137 0.000 2.754 93 N HA -0.163 4.577 4.740 0.001 0.000 0.248 93 N C -0.434 175.045 175.510 -0.052 0.000 1.093 93 N CA 0.949 53.942 53.050 -0.095 0.000 0.699 93 N CB -1.928 36.490 38.487 -0.115 0.000 1.016 93 N HN 0.549 nan 8.380 nan 0.000 0.552 94 I N 0.412 120.952 120.570 -0.050 0.000 2.545 94 I HA 0.322 4.493 4.170 0.001 0.000 0.292 94 I C 0.484 176.589 176.117 -0.020 0.000 1.040 94 I CA -1.135 60.176 61.300 0.019 0.000 1.068 94 I CB 1.796 39.774 38.000 -0.037 0.000 1.251 94 I HN -0.104 nan 8.210 nan 0.000 0.424 95 I N 5.087 125.663 120.570 0.010 0.000 2.683 95 I HA 0.010 4.180 4.170 0.001 0.000 0.286 95 I C 0.247 176.401 176.117 0.062 0.000 1.175 95 I CA 0.892 62.171 61.300 -0.034 0.000 1.429 95 I CB 0.646 38.500 38.000 -0.244 0.000 1.371 95 I HN 0.499 nan 8.210 nan 0.000 0.569 96 T N 8.896 123.514 114.554 0.107 0.000 2.728 96 T HA 0.266 4.616 4.350 0.001 0.000 0.296 96 T C -0.203 174.618 174.700 0.203 0.000 0.940 96 T CA -0.404 61.760 62.100 0.107 0.000 1.013 96 T CB 0.235 69.130 68.868 0.044 0.000 0.912 96 T HN 0.468 nan 8.240 nan 0.000 0.484 97 L N 4.381 125.685 121.223 0.134 0.000 2.485 97 L HA 0.400 4.740 4.340 0.001 0.000 0.279 97 L C 1.267 178.102 176.870 -0.059 0.000 1.124 97 L CA 0.160 54.977 54.840 -0.038 0.000 0.888 97 L CB -0.218 41.763 42.059 -0.130 0.000 1.217 97 L HN 0.762 nan 8.230 nan 0.000 0.464 98 A N 3.408 126.185 122.820 -0.072 0.000 1.970 98 A HA 0.081 4.401 4.320 0.001 0.000 0.216 98 A C 0.665 178.222 177.584 -0.046 0.000 1.170 98 A CA 1.088 53.105 52.037 -0.034 0.000 0.645 98 A CB -0.219 18.775 19.000 -0.010 0.000 0.816 98 A HN 0.750 nan 8.150 nan 0.000 0.447 99 D N -3.008 117.316 120.400 -0.126 0.000 2.764 99 D HA 0.483 5.123 4.640 0.001 0.000 0.293 99 D C -1.943 174.270 176.300 -0.145 0.000 1.287 99 D CA -0.467 53.485 54.000 -0.080 0.000 0.768 99 D CB 0.774 41.600 40.800 0.044 0.000 1.288 99 D HN -0.003 nan 8.370 nan 0.000 0.426 100 I N 0.660 121.194 120.570 -0.060 0.000 2.545 100 I HA 0.685 4.855 4.170 0.001 0.000 0.292 100 I C -0.004 176.210 176.117 0.161 0.000 1.040 100 I CA -0.890 60.398 61.300 -0.019 0.000 1.068 100 I CB 1.830 39.764 38.000 -0.111 0.000 1.251 100 I HN 0.271 nan 8.210 nan 0.000 0.424 101 V N 1.238 121.293 119.914 0.236 0.000 3.182 101 V HA 0.694 4.814 4.120 0.001 0.000 0.308 101 V C -0.968 175.268 176.094 0.237 0.000 1.240 101 V CA -1.055 61.418 62.300 0.289 0.000 1.063 101 V CB 2.226 34.173 31.823 0.207 0.000 1.076 101 V HN 0.652 nan 8.190 nan 0.000 0.446 102 K N 0.838 121.275 120.400 0.061 0.000 2.292 102 K HA 0.440 4.760 4.320 0.001 0.000 0.257 102 K C -1.153 175.410 176.600 -0.061 0.000 0.940 102 K CA -0.635 55.583 56.287 -0.115 0.000 0.811 102 K CB 1.787 34.067 32.500 -0.367 0.000 1.120 102 K HN 0.966 nan 8.250 nan 0.000 0.428 103 D N 3.375 123.744 120.400 -0.052 0.000 2.648 103 D HA -0.059 4.581 4.640 0.001 0.000 0.229 103 D C -1.617 174.654 176.300 -0.048 0.000 1.119 103 D CA -0.881 53.095 54.000 -0.040 0.000 0.850 103 D CB 0.892 41.672 40.800 -0.034 0.000 1.169 103 D HN 0.178 nan 8.370 nan 0.000 0.489 104 P HA -0.144 nan 4.420 nan 0.000 0.222 104 P C 0.616 177.891 177.300 -0.041 0.000 1.142 104 P CA 0.673 63.750 63.100 -0.037 0.000 0.788 104 P CB 0.306 31.985 31.700 -0.035 0.000 0.767 105 V N -1.151 118.738 119.914 -0.042 0.000 2.870 105 V HA -0.032 4.088 4.120 0.001 0.000 0.232 105 V C 2.178 178.250 176.094 -0.038 0.000 1.161 105 V CA 1.523 63.802 62.300 -0.035 0.000 1.204 105 V CB -1.049 30.757 31.823 -0.028 0.000 1.003 105 V HN 0.100 nan 8.190 nan 0.000 0.499 106 S N -0.508 115.171 115.700 -0.036 0.000 2.527 106 S HA -0.023 4.447 4.470 0.001 0.000 0.222 106 S C 1.239 175.804 174.600 -0.059 0.000 0.985 106 S CA 0.067 58.246 58.200 -0.035 0.000 0.921 106 S CB -0.073 63.116 63.200 -0.018 0.000 0.772 106 S HN 0.406 nan 8.310 nan 0.000 0.529 107 R N 0.431 120.883 120.500 -0.080 0.000 4.000 107 R HA -0.127 4.213 4.340 0.001 0.000 0.362 107 R C 0.229 176.428 176.300 -0.168 0.000 1.183 107 R CA 1.238 57.258 56.100 -0.133 0.000 1.011 107 R CB -3.066 27.149 30.300 -0.141 0.000 1.501 107 R HN 0.626 nan 8.270 nan 0.000 0.553 108 T N 2.418 116.910 114.554 -0.103 0.000 2.913 108 T HA 0.309 4.660 4.350 0.001 0.000 0.297 108 T C -2.183 172.472 174.700 -0.074 0.000 1.029 108 T CA -1.319 60.733 62.100 -0.080 0.000 1.104 108 T CB 0.978 69.835 68.868 -0.019 0.000 0.964 108 T HN 0.008 nan 8.240 nan 0.000 0.532 109 P HA 0.307 nan 4.420 nan 0.000 0.268 109 P C -1.617 175.756 177.300 0.122 0.000 1.204 109 P CA -0.310 62.850 63.100 0.100 0.000 0.768 109 P CB 0.474 32.353 31.700 0.299 0.000 0.842 110 A N 4.856 127.754 122.820 0.131 0.000 2.357 110 A HA 0.504 4.824 4.320 0.001 0.000 0.295 110 A C -0.129 177.470 177.584 0.026 0.000 1.121 110 A CA -0.812 51.277 52.037 0.087 0.000 0.742 110 A CB 0.522 19.561 19.000 0.065 0.000 1.181 110 A HN 0.442 nan 8.150 nan 0.000 0.454 111 L N 2.315 123.521 121.223 -0.029 0.000 2.410 111 L HA 0.328 4.669 4.340 0.001 0.000 0.273 111 L C -0.351 176.283 176.870 -0.393 0.000 1.152 111 L CA -0.469 54.206 54.840 -0.275 0.000 0.855 111 L CB 1.004 42.810 42.059 -0.422 0.000 1.129 111 L HN 0.411 nan 8.230 nan 0.000 0.463 112 V N 3.974 123.589 119.914 -0.497 0.000 2.311 112 V HA 0.342 4.463 4.120 0.001 0.000 0.275 112 V C -0.031 175.792 176.094 -0.452 0.000 1.022 112 V CA -0.359 61.675 62.300 -0.443 0.000 0.830 112 V CB 0.466 31.940 31.823 -0.582 0.000 1.012 112 V HN 0.382 nan 8.190 nan 0.000 0.452 113 F N 1.358 121.280 119.950 -0.047 0.000 2.410 113 F HA 0.508 5.035 4.527 0.000 0.000 0.324 113 F C 0.829 176.631 175.800 0.002 0.000 1.093 113 F CA -0.812 57.179 58.000 -0.014 0.000 1.028 113 F CB 0.646 39.653 39.000 0.012 0.000 1.309 113 F HN 0.335 nan 8.300 nan 0.000 0.499 114 E N 0.249 120.597 120.200 0.246 0.000 2.349 114 E HA 0.031 4.381 4.350 0.001 0.000 0.265 114 E C -1.024 175.684 176.600 0.180 0.000 1.064 114 E CA -0.426 56.074 56.400 0.167 0.000 0.886 114 E CB 0.622 30.390 29.700 0.113 0.000 1.036 114 E HN 0.564 nan 8.360 nan 0.000 0.413 115 H N 1.470 120.586 119.070 0.076 0.000 2.928 115 H HA 0.241 4.798 4.556 0.001 0.000 0.338 115 H C -0.677 174.680 175.328 0.048 0.000 1.047 115 H CA 0.175 56.263 56.048 0.067 0.000 1.435 115 H CB 0.303 30.103 29.762 0.063 0.000 1.428 115 H HN 0.120 nan 8.280 nan 0.000 0.590 116 V N 3.484 123.081 119.914 -0.529 0.000 3.159 116 V HA 0.180 4.300 4.120 0.001 0.000 0.308 116 V C -0.094 175.710 176.094 -0.482 0.000 1.190 116 V CA -1.438 60.620 62.300 -0.403 0.000 1.037 116 V CB 1.914 33.625 31.823 -0.186 0.000 1.060 116 V HN 0.837 nan 8.190 nan 0.000 0.437 117 N N 1.729 120.298 118.700 -0.219 0.000 2.475 117 N HA 0.086 4.826 4.740 0.001 0.000 0.267 117 N C 0.177 175.640 175.510 -0.079 0.000 1.169 117 N CA 0.173 53.161 53.050 -0.103 0.000 0.947 117 N CB 0.482 38.969 38.487 0.000 0.000 1.061 117 N HN 0.760 nan 8.380 nan 0.000 0.466 118 N N 2.236 120.908 118.700 -0.046 0.000 3.115 118 N HA 0.051 4.791 4.740 0.001 0.000 0.305 118 N C -1.338 174.159 175.510 -0.022 0.000 1.305 118 N CA 0.089 53.118 53.050 -0.035 0.000 1.154 118 N CB -0.311 38.173 38.487 -0.006 0.000 1.454 118 N HN 0.388 nan 8.380 nan 0.000 0.551 119 T N 0.332 114.870 114.554 -0.026 0.000 2.890 119 T HA 0.199 4.550 4.350 0.001 0.000 0.295 119 T C -0.568 174.122 174.700 -0.017 0.000 0.993 119 T CA -0.939 61.155 62.100 -0.009 0.000 0.979 119 T CB 1.146 70.019 68.868 0.008 0.000 0.967 119 T HN 0.327 nan 8.240 nan 0.000 0.441 120 D N 1.285 121.681 120.400 -0.007 0.000 2.433 120 D HA 0.213 4.853 4.640 0.001 0.000 0.255 120 D C 0.930 177.288 176.300 0.097 0.000 1.226 120 D CA -1.101 52.899 54.000 -0.000 0.000 1.015 120 D CB 0.437 41.221 40.800 -0.027 0.000 1.091 120 D HN 0.201 nan 8.370 nan 0.000 0.527 121 F N -0.267 119.622 119.950 -0.103 0.000 2.234 121 F HA 0.019 4.547 4.527 0.001 0.000 0.299 121 F C 2.159 177.967 175.800 0.012 0.000 1.087 121 F CA 1.053 59.002 58.000 -0.086 0.000 1.340 121 F CB -0.294 38.641 39.000 -0.109 0.000 1.031 121 F HN 0.371 nan 8.300 nan 0.000 0.500 122 K N -0.341 120.122 120.400 0.105 0.000 2.148 122 K HA -0.184 4.136 4.320 0.001 0.000 0.204 122 K C 2.049 178.663 176.600 0.022 0.000 1.050 122 K CA 1.377 57.680 56.287 0.027 0.000 0.942 122 K CB 0.011 32.541 32.500 0.051 0.000 0.724 122 K HN 0.343 nan 8.250 nan 0.000 0.446 123 Q N 0.061 119.887 119.800 0.044 0.000 2.062 123 Q HA 0.007 4.348 4.340 0.001 0.000 0.196 123 Q C 1.196 177.219 176.000 0.039 0.000 0.967 123 Q CA 0.819 56.643 55.803 0.035 0.000 0.832 123 Q CB 0.183 28.939 28.738 0.030 0.000 0.899 123 Q HN 0.228 nan 8.270 nan 0.000 0.442 124 L N 1.027 122.265 121.223 0.025 0.000 2.801 124 L HA -0.022 4.318 4.340 0.001 0.000 0.250 124 L C 1.024 177.882 176.870 -0.020 0.000 1.222 124 L CA -0.079 54.765 54.840 0.005 0.000 1.054 124 L CB -0.330 41.742 42.059 0.022 0.000 1.330 124 L HN 0.292 nan 8.230 nan 0.000 0.426 125 Y N 0.210 120.428 120.300 -0.136 0.000 2.352 125 Y HA -0.272 4.279 4.550 0.000 0.000 0.292 125 Y C 2.612 178.461 175.900 -0.084 0.000 1.136 125 Y CA 1.511 59.515 58.100 -0.160 0.000 1.227 125 Y CB 0.224 38.602 38.460 -0.136 0.000 0.991 125 Y HN 0.383 nan 8.280 nan 0.000 0.545 126 Q N -0.116 119.706 119.800 0.037 0.000 1.967 126 Q HA -0.140 4.200 4.340 0.001 0.000 0.202 126 Q C 0.332 176.308 176.000 -0.040 0.000 0.985 126 Q CA 1.866 57.669 55.803 0.000 0.000 0.839 126 Q CB -0.396 28.351 28.738 0.015 0.000 0.906 126 Q HN 0.264 nan 8.270 nan 0.000 0.423 127 T N 2.450 116.989 114.554 -0.025 0.000 3.842 127 T HA 0.336 4.687 4.350 0.001 0.000 0.267 127 T C -0.250 174.479 174.700 0.049 0.000 1.173 127 T CA 0.211 62.323 62.100 0.019 0.000 1.142 127 T CB -0.398 68.480 68.868 0.017 0.000 1.191 127 T HN 0.173 nan 8.240 nan 0.000 0.895 128 L N 3.280 124.501 121.223 -0.005 0.000 2.489 128 L HA 0.254 4.594 4.340 0.001 0.000 0.257 128 L C 0.914 177.797 176.870 0.022 0.000 1.215 128 L CA -0.786 54.048 54.840 -0.011 0.000 0.915 128 L CB 1.006 42.944 42.059 -0.202 0.000 1.146 128 L HN 0.539 nan 8.230 nan 0.000 0.494 129 T N -4.144 110.467 114.554 0.094 0.000 2.813 129 T HA 0.009 4.360 4.350 0.001 0.000 0.297 129 T C 1.040 175.788 174.700 0.080 0.000 1.036 129 T CA -0.398 61.773 62.100 0.119 0.000 1.044 129 T CB 1.483 70.428 68.868 0.129 0.000 0.993 129 T HN 0.417 nan 8.240 nan 0.000 0.535 130 D N -0.242 120.194 120.400 0.060 0.000 2.133 130 D HA -0.230 4.410 4.640 0.001 0.000 0.192 130 D C 1.532 177.847 176.300 0.026 0.000 1.001 130 D CA 1.719 55.718 54.000 -0.002 0.000 0.844 130 D CB -0.493 40.306 40.800 -0.002 0.000 0.944 130 D HN 0.749 nan 8.370 nan 0.000 0.447 131 Y N 1.023 121.302 120.300 -0.036 0.000 2.224 131 Y HA -0.167 4.383 4.550 0.000 0.000 0.289 131 Y C 1.956 177.861 175.900 0.009 0.000 1.146 131 Y CA 1.914 59.986 58.100 -0.048 0.000 1.182 131 Y CB -0.050 38.369 38.460 -0.068 0.000 0.983 131 Y HN -0.053 nan 8.280 nan 0.000 0.524 132 D N 0.143 120.657 120.400 0.190 0.000 2.097 132 D HA -0.185 4.455 4.640 0.001 0.000 0.197 132 D C 2.294 178.776 176.300 0.302 0.000 0.984 132 D CA 1.772 55.913 54.000 0.234 0.000 0.826 132 D CB -0.350 40.630 40.800 0.300 0.000 0.973 132 D HN 0.429 nan 8.370 nan 0.000 0.460 133 I N 0.881 121.576 120.570 0.208 0.000 2.163 133 I HA -0.277 3.894 4.170 0.001 0.000 0.243 133 I C 2.574 178.849 176.117 0.264 0.000 1.085 133 I CA 1.132 62.576 61.300 0.239 0.000 1.347 133 I CB -0.210 37.851 38.000 0.103 0.000 1.044 133 I HN -0.081 nan 8.210 nan 0.000 0.408 134 R N 0.204 120.744 120.500 0.067 0.000 2.080 134 R HA -0.226 4.115 4.340 0.001 0.000 0.236 134 R C 2.398 178.766 176.300 0.112 0.000 1.137 134 R CA 2.117 58.166 56.100 -0.084 0.000 0.943 134 R CB -0.734 29.235 30.300 -0.550 0.000 0.846 134 R HN 0.253 nan 8.270 nan 0.000 0.431 135 F N 0.360 120.166 119.950 -0.240 0.000 2.095 135 F HA -0.260 4.267 4.527 0.000 0.000 0.298 135 F C 1.789 177.532 175.800 -0.094 0.000 1.104 135 F CA 1.512 59.346 58.000 -0.278 0.000 1.232 135 F CB -0.236 38.459 39.000 -0.509 0.000 0.987 135 F HN -0.021 nan 8.300 nan 0.000 0.475 136 Y N -0.605 119.801 120.300 0.178 0.000 2.395 136 Y HA -0.143 4.407 4.550 0.000 0.000 0.293 136 Y C 2.411 178.304 175.900 -0.012 0.000 1.123 136 Y CA 0.805 58.936 58.100 0.053 0.000 1.227 136 Y CB -0.625 37.999 38.460 0.273 0.000 1.012 136 Y HN 0.055 nan 8.280 nan 0.000 0.552 137 M N -1.639 118.163 119.600 0.337 0.000 2.108 137 M HA -0.292 4.189 4.480 0.001 0.000 0.261 137 M C 1.953 178.336 176.300 0.139 0.000 1.066 137 M CA 1.718 57.227 55.300 0.348 0.000 1.107 137 M CB -1.295 31.717 32.600 0.685 0.000 1.356 137 M HN 0.361 nan 8.290 nan 0.000 0.406 138 Y N 1.508 121.739 120.300 -0.116 0.000 2.200 138 Y HA -0.189 4.361 4.550 0.000 0.000 0.290 138 Y C 2.345 177.998 175.900 -0.412 0.000 1.137 138 Y CA 1.558 59.343 58.100 -0.525 0.000 1.163 138 Y CB -0.047 38.077 38.460 -0.562 0.000 0.988 138 Y HN 0.230 nan 8.280 nan 0.000 0.518 139 E N 0.209 120.237 120.200 -0.285 0.000 2.110 139 E HA -0.211 4.139 4.350 0.001 0.000 0.193 139 E C 2.333 178.774 176.600 -0.265 0.000 0.988 139 E CA 1.561 57.781 56.400 -0.300 0.000 0.804 139 E CB -0.438 29.092 29.700 -0.284 0.000 0.745 139 E HN 0.576 nan 8.360 nan 0.000 0.458 140 I N 0.756 121.180 120.570 -0.243 0.000 2.252 140 I HA -0.257 3.913 4.170 0.001 0.000 0.245 140 I C 2.480 178.442 176.117 -0.259 0.000 1.102 140 I CA 0.740 61.889 61.300 -0.251 0.000 1.385 140 I CB -0.187 37.665 38.000 -0.246 0.000 1.064 140 I HN 0.039 nan 8.210 nan 0.000 0.414 141 L N 0.417 121.460 121.223 -0.299 0.000 2.083 141 L HA -0.240 4.101 4.340 0.001 0.000 0.209 141 L C 2.549 179.189 176.870 -0.384 0.000 1.083 141 L CA 1.464 56.095 54.840 -0.350 0.000 0.752 141 L CB -0.471 41.299 42.059 -0.481 0.000 0.899 141 L HN 0.192 nan 8.230 nan 0.000 0.433 142 K N -0.202 119.934 120.400 -0.439 0.000 2.063 142 K HA -0.189 4.132 4.320 0.001 0.000 0.208 142 K C 2.195 178.682 176.600 -0.189 0.000 1.048 142 K CA 1.485 57.573 56.287 -0.332 0.000 0.928 142 K CB -0.274 32.035 32.500 -0.317 0.000 0.713 142 K HN 0.312 nan 8.250 nan 0.000 0.442 143 A N 1.335 124.050 122.820 -0.175 0.000 1.898 143 A HA -0.104 4.216 4.320 0.001 0.000 0.216 143 A C 2.129 179.675 177.584 -0.064 0.000 1.181 143 A CA 1.156 53.150 52.037 -0.071 0.000 0.620 143 A CB -0.536 18.425 19.000 -0.065 0.000 0.819 143 A HN 0.135 nan 8.150 nan 0.000 0.442 144 L N -0.829 120.264 121.223 -0.217 0.000 2.027 144 L HA -0.176 4.164 4.340 0.001 0.000 0.206 144 L C 2.414 178.901 176.870 -0.638 0.000 1.074 144 L CA 1.801 56.372 54.840 -0.450 0.000 0.745 144 L CB -0.691 41.091 42.059 -0.461 0.000 0.898 144 L HN 0.461 nan 8.230 nan 0.000 0.433 145 D N -0.578 119.609 120.400 -0.354 0.000 2.106 145 D HA -0.310 4.331 4.640 0.001 0.000 0.191 145 D C 2.116 178.321 176.300 -0.160 0.000 0.997 145 D CA 1.526 55.415 54.000 -0.185 0.000 0.834 145 D CB -0.133 40.609 40.800 -0.097 0.000 0.956 145 D HN 0.280 nan 8.370 nan 0.000 0.448 146 Y N 0.416 120.595 120.300 -0.203 0.000 2.224 146 Y HA -0.210 4.340 4.550 0.001 0.000 0.289 146 Y C 2.522 178.327 175.900 -0.158 0.000 1.146 146 Y CA 1.792 59.789 58.100 -0.171 0.000 1.182 146 Y CB -0.455 37.928 38.460 -0.130 0.000 0.983 146 Y HN 0.408 nan 8.280 nan 0.000 0.524 147 C N -0.876 118.416 119.300 -0.014 0.000 2.467 147 C HA -0.070 4.391 4.460 0.001 0.000 0.279 147 C C 2.395 177.392 174.990 0.012 0.000 1.347 147 C CA 1.165 60.199 59.018 0.027 0.000 1.748 147 C CB -1.618 26.307 27.740 0.308 0.000 1.977 147 C HN 0.604 nan 8.230 nan 0.000 0.501 148 H N 1.999 120.933 119.070 -0.226 0.000 2.389 148 H HA -0.105 4.451 4.556 0.001 0.000 0.299 148 H C 2.684 177.441 175.328 -0.952 0.000 1.081 148 H CA 1.607 57.314 56.048 -0.567 0.000 1.345 148 H CB 0.035 29.496 29.762 -0.502 0.000 1.393 148 H HN 0.741 nan 8.280 nan 0.000 0.520 149 S N 0.618 115.676 115.700 -1.070 0.000 2.423 149 S HA -0.093 4.377 4.470 0.001 0.000 0.231 149 S C 1.749 175.912 174.600 -0.729 0.000 1.014 149 S CA 0.772 58.025 58.200 -1.578 0.000 0.965 149 S CB 0.020 62.550 63.200 -1.116 0.000 0.785 149 S HN 0.235 nan 8.310 nan 0.000 0.495 150 M N 1.074 120.391 119.600 -0.472 0.000 2.505 150 M HA 0.305 4.786 4.480 0.001 0.000 0.230 150 M C 1.522 177.919 176.300 0.162 0.000 1.153 150 M CA 0.549 55.759 55.300 -0.149 0.000 0.997 150 M CB -0.947 31.563 32.600 -0.149 0.000 1.606 150 M HN 0.625 nan 8.290 nan 0.000 0.481 151 G N 1.846 110.718 108.800 0.119 0.000 2.143 151 G HA2 -0.250 3.711 3.960 0.001 0.000 0.248 151 G HA3 -0.250 3.711 3.960 0.001 0.000 0.248 151 G C 0.075 175.267 174.900 0.486 0.000 0.991 151 G CA -0.038 45.310 45.100 0.414 0.000 0.689 151 G HN 0.497 nan 8.290 nan 0.000 0.522 152 I N 0.558 121.340 120.570 0.353 0.000 2.404 152 I HA 0.484 4.654 4.170 0.001 0.000 0.293 152 I C 0.699 177.057 176.117 0.403 0.000 0.992 152 I CA -0.790 60.634 61.300 0.207 0.000 1.149 152 I CB 1.561 39.565 38.000 0.005 0.000 1.315 152 I HN 0.008 nan 8.210 nan 0.000 0.446 153 M N 5.011 124.758 119.600 0.245 0.000 2.188 153 M HA 0.216 4.697 4.480 0.001 0.000 0.357 153 M C 1.164 177.600 176.300 0.227 0.000 1.204 153 M CA -0.375 55.065 55.300 0.232 0.000 1.095 153 M CB 1.301 33.908 32.600 0.012 0.000 1.604 153 M HN 0.620 nan 8.290 nan 0.000 0.464 154 H N 4.284 123.446 119.070 0.153 0.000 2.333 154 H HA 0.013 4.570 4.556 0.000 0.000 0.302 154 H C 0.587 175.854 175.328 -0.100 0.000 1.075 154 H CA 2.017 58.004 56.048 -0.101 0.000 1.348 154 H CB 0.497 30.038 29.762 -0.368 0.000 1.393 154 H HN 0.743 nan 8.280 nan 0.000 0.509 155 R N -0.471 120.084 120.500 0.092 0.000 4.010 155 R HA -0.191 4.150 4.340 0.001 0.000 0.409 155 R C -0.411 175.910 176.300 0.035 0.000 1.120 155 R CA 1.206 57.324 56.100 0.031 0.000 1.244 155 R CB -1.462 28.848 30.300 0.016 0.000 1.799 155 R HN 0.300 nan 8.270 nan 0.000 0.559 156 D N 0.332 120.807 120.400 0.125 0.000 2.952 156 D HA 0.170 4.811 4.640 0.001 0.000 0.373 156 D C -0.826 175.506 176.300 0.053 0.000 1.360 156 D CA -0.182 53.860 54.000 0.070 0.000 0.788 156 D CB 0.762 41.537 40.800 -0.041 0.000 1.192 156 D HN -0.031 nan 8.370 nan 0.000 0.462 157 V N 2.781 122.661 119.914 -0.057 0.000 2.439 157 V HA 0.269 4.389 4.120 0.001 0.000 0.271 157 V C 0.409 176.228 176.094 -0.457 0.000 1.040 157 V CA 0.389 62.487 62.300 -0.336 0.000 1.002 157 V CB 0.386 32.033 31.823 -0.294 0.000 1.000 157 V HN 0.281 nan 8.190 nan 0.000 0.477 158 K N 4.243 124.323 120.400 -0.533 0.000 2.575 158 K HA 0.504 4.824 4.320 0.001 0.000 0.279 158 K C -2.911 173.463 176.600 -0.377 0.000 0.969 158 K CA -1.694 54.115 56.287 -0.797 0.000 0.868 158 K CB 1.674 33.649 32.500 -0.875 0.000 1.457 158 K HN 0.049 nan 8.250 nan 0.000 0.426 159 P HA -0.220 nan 4.420 nan 0.000 0.217 159 P C 0.929 178.270 177.300 0.067 0.000 1.151 159 P CA 1.505 64.657 63.100 0.088 0.000 0.849 159 P CB -0.053 31.702 31.700 0.092 0.000 0.787 160 H N -0.848 118.162 119.070 -0.100 0.000 2.457 160 H HA -0.007 4.549 4.556 0.001 0.000 0.294 160 H C 0.825 176.059 175.328 -0.157 0.000 1.064 160 H CA 1.277 57.264 56.048 -0.102 0.000 1.330 160 H CB -0.501 29.202 29.762 -0.098 0.000 1.395 160 H HN -0.026 nan 8.280 nan 0.000 0.541 161 N N 0.048 118.607 118.700 -0.234 0.000 2.295 161 N HA 0.102 4.842 4.740 0.001 0.000 0.221 161 N C -1.136 174.178 175.510 -0.327 0.000 1.129 161 N CA 0.104 52.956 53.050 -0.330 0.000 0.836 161 N CB 1.036 39.337 38.487 -0.311 0.000 1.040 161 N HN 0.015 nan 8.380 nan 0.000 0.494 162 V N 1.660 121.414 119.914 -0.266 0.000 2.482 162 V HA 0.372 4.492 4.120 0.001 0.000 0.295 162 V C -0.131 175.835 176.094 -0.213 0.000 1.026 162 V CA -0.697 61.429 62.300 -0.290 0.000 0.856 162 V CB 1.958 33.520 31.823 -0.434 0.000 1.001 162 V HN 0.062 nan 8.190 nan 0.000 0.424 163 M N 5.695 125.171 119.600 -0.208 0.000 2.274 163 M HA 0.579 5.060 4.480 0.001 0.000 0.344 163 M C -0.722 175.497 176.300 -0.136 0.000 1.161 163 M CA -0.218 54.990 55.300 -0.152 0.000 1.126 163 M CB 1.510 34.019 32.600 -0.153 0.000 1.522 163 M HN 0.330 nan 8.290 nan 0.000 0.461 164 I N 1.530 122.050 120.570 -0.083 0.000 2.533 164 I HA 0.281 4.451 4.170 0.001 0.000 0.290 164 I C -0.539 175.588 176.117 0.016 0.000 1.056 164 I CA -0.534 60.726 61.300 -0.067 0.000 1.057 164 I CB 1.974 39.902 38.000 -0.120 0.000 1.240 164 I HN 0.540 nan 8.210 nan 0.000 0.423 165 D N 4.941 125.387 120.400 0.077 0.000 2.454 165 D HA 0.097 4.738 4.640 0.001 0.000 0.225 165 D C 1.124 177.524 176.300 0.166 0.000 1.081 165 D CA -0.122 53.950 54.000 0.121 0.000 0.864 165 D CB 0.884 41.794 40.800 0.183 0.000 1.040 165 D HN 0.533 nan 8.370 nan 0.000 0.517 166 H N 3.586 122.692 119.070 0.061 0.000 2.353 166 H HA -0.070 4.487 4.556 0.001 0.000 0.300 166 H C 0.564 175.925 175.328 0.056 0.000 1.090 166 H CA 1.229 57.336 56.048 0.098 0.000 1.327 166 H CB 0.802 30.596 29.762 0.053 0.000 1.383 166 H HN 0.433 nan 8.280 nan 0.000 0.508 167 E N -0.219 119.975 120.200 -0.010 0.000 2.478 167 E HA -0.021 4.329 4.350 0.001 0.000 0.194 167 E C 0.946 177.417 176.600 -0.215 0.000 1.045 167 E CA 0.292 56.606 56.400 -0.145 0.000 0.868 167 E CB 0.045 29.653 29.700 -0.153 0.000 0.885 167 E HN 0.758 nan 8.360 nan 0.000 0.505 168 H N -0.222 118.876 119.070 0.046 0.000 2.652 168 H HA 0.264 4.821 4.556 0.001 0.000 0.274 168 H C 0.046 175.413 175.328 0.065 0.000 1.021 168 H CA -0.357 55.718 56.048 0.045 0.000 1.187 168 H CB 0.546 30.340 29.762 0.053 0.000 1.505 168 H HN -0.150 nan 8.280 nan 0.000 0.530 169 R N 1.351 121.950 120.500 0.165 0.000 3.502 169 R HA -0.187 4.153 4.340 0.001 0.000 0.266 169 R C -0.552 175.969 176.300 0.368 0.000 1.077 169 R CA 0.847 57.079 56.100 0.220 0.000 0.718 169 R CB -2.067 28.225 30.300 -0.012 0.000 1.120 169 R HN 0.577 nan 8.270 nan 0.000 0.457 170 K N -0.366 120.226 120.400 0.319 0.000 2.259 170 K HA 0.730 5.050 4.320 0.001 0.000 0.249 170 K C -0.451 176.263 176.600 0.191 0.000 0.942 170 K CA -1.045 55.382 56.287 0.234 0.000 0.816 170 K CB 2.318 34.900 32.500 0.137 0.000 1.155 170 K HN 0.074 nan 8.250 nan 0.000 0.428 171 L N 1.496 122.784 121.223 0.108 0.000 2.370 171 L HA 0.639 4.980 4.340 0.001 0.000 0.266 171 L C -1.324 175.505 176.870 -0.068 0.000 1.002 171 L CA -0.727 54.113 54.840 -0.001 0.000 0.818 171 L CB 1.890 43.954 42.059 0.007 0.000 1.325 171 L HN 0.699 nan 8.230 nan 0.000 0.418 172 R N 3.801 124.229 120.500 -0.121 0.000 2.604 172 R HA 0.466 4.806 4.340 0.001 0.000 0.281 172 R C -1.669 174.544 176.300 -0.146 0.000 1.020 172 R CA -0.842 55.193 56.100 -0.108 0.000 0.899 172 R CB 2.011 32.252 30.300 -0.099 0.000 1.205 172 R HN 0.519 nan 8.270 nan 0.000 0.450 173 L N 4.837 126.011 121.223 -0.082 0.000 2.276 173 L HA 0.510 4.851 4.340 0.001 0.000 0.286 173 L C -0.009 176.883 176.870 0.035 0.000 1.061 173 L CA -0.187 54.571 54.840 -0.137 0.000 0.807 173 L CB 0.519 42.481 42.059 -0.163 0.000 1.177 173 L HN 0.669 nan 8.230 nan 0.000 0.429 174 I N -0.147 120.328 120.570 -0.158 0.000 3.436 174 I HA 0.632 4.803 4.170 0.001 0.000 0.300 174 I C -0.857 175.117 176.117 -0.238 0.000 1.131 174 I CA -0.974 60.255 61.300 -0.118 0.000 1.001 174 I CB 1.486 39.337 38.000 -0.249 0.000 1.305 174 I HN 0.457 nan 8.210 nan 0.000 0.494 175 D N 1.384 121.703 120.400 -0.135 0.000 3.278 175 D HA -0.205 4.435 4.640 0.001 0.000 0.233 175 D C -1.079 175.095 176.300 -0.210 0.000 1.149 175 D CA 0.988 54.894 54.000 -0.158 0.000 0.957 175 D CB -0.888 39.620 40.800 -0.487 0.000 0.913 175 D HN 0.717 nan 8.370 nan 0.000 0.409 176 W N 0.236 121.512 121.300 -0.039 0.000 3.305 176 W HA 0.413 5.074 4.660 0.001 0.000 0.392 176 W C 2.039 178.524 176.519 -0.055 0.000 1.121 176 W CA 0.038 57.297 57.345 -0.143 0.000 1.909 176 W CB 0.196 29.614 29.460 -0.070 0.000 1.065 176 W HN 0.407 nan 8.180 nan 0.000 0.714 177 G N -0.048 108.895 108.800 0.238 0.000 2.471 177 G HA2 -0.156 3.804 3.960 0.001 0.000 0.219 177 G HA3 -0.156 3.804 3.960 0.001 0.000 0.219 177 G C 1.221 176.184 174.900 0.104 0.000 1.125 177 G CA 0.542 45.765 45.100 0.205 0.000 0.775 177 G HN 0.287 nan 8.290 nan 0.000 0.548 178 L N 0.504 121.775 121.223 0.079 0.000 2.607 178 L HA 0.381 4.722 4.340 0.001 0.000 0.228 178 L C 1.653 178.509 176.870 -0.024 0.000 1.123 178 L CA -0.509 54.348 54.840 0.027 0.000 0.890 178 L CB 0.131 42.217 42.059 0.046 0.000 1.103 178 L HN 0.192 nan 8.230 nan 0.000 0.468 179 A N 0.687 123.476 122.820 -0.052 0.000 2.425 179 A HA 0.327 4.648 4.320 0.001 0.000 0.242 179 A C -0.068 177.502 177.584 -0.023 0.000 1.077 179 A CA 0.303 52.328 52.037 -0.020 0.000 0.781 179 A CB 0.618 19.706 19.000 0.146 0.000 1.020 179 A HN 0.254 nan 8.150 nan 0.000 0.494 180 E N -0.269 119.913 120.200 -0.030 0.000 2.412 180 E HA 0.574 4.924 4.350 0.001 0.000 0.279 180 E C -1.646 174.930 176.600 -0.040 0.000 0.984 180 E CA -0.569 55.837 56.400 0.010 0.000 0.788 180 E CB 0.688 30.479 29.700 0.152 0.000 1.277 180 E HN 0.398 nan 8.360 nan 0.000 0.455 181 F N 2.120 122.167 119.950 0.161 0.000 2.429 181 F HA 0.262 4.789 4.527 0.000 0.000 0.348 181 F C 0.001 175.716 175.800 -0.142 0.000 1.109 181 F CA -0.092 57.942 58.000 0.057 0.000 1.232 181 F CB 0.550 39.621 39.000 0.117 0.000 1.157 181 F HN 0.383 nan 8.300 nan 0.000 0.564 182 Y N 4.159 124.365 120.300 -0.157 0.000 2.327 182 Y HA 0.320 4.870 4.550 0.000 0.000 0.336 182 Y C -0.611 175.015 175.900 -0.456 0.000 1.035 182 Y CA -0.591 57.323 58.100 -0.310 0.000 1.165 182 Y CB 0.119 38.235 38.460 -0.572 0.000 1.181 182 Y HN 0.428 nan 8.280 nan 0.000 0.494 183 H N 6.424 124.994 119.070 -0.834 0.000 2.689 183 H HA 0.286 4.843 4.556 0.001 0.000 0.346 183 H C -2.635 172.099 175.328 -0.989 0.000 1.037 183 H CA -2.322 53.248 56.048 -0.797 0.000 1.234 183 H CB 1.679 31.105 29.762 -0.560 0.000 1.572 183 H HN 0.531 nan 8.280 nan 0.000 0.524 184 P HA 0.017 nan 4.420 nan 0.000 0.264 184 P C 1.131 178.321 177.300 -0.183 0.000 1.183 184 P CA 1.383 64.324 63.100 -0.264 0.000 0.763 184 P CB 0.511 32.181 31.700 -0.052 0.000 0.807 185 G N 1.501 110.249 108.800 -0.086 0.000 2.234 185 G HA2 -0.309 3.651 3.960 0.001 0.000 0.260 185 G HA3 -0.309 3.651 3.960 0.001 0.000 0.260 185 G C 0.336 175.136 174.900 -0.167 0.000 0.987 185 G CA 0.152 45.202 45.100 -0.084 0.000 0.625 185 G HN 0.672 nan 8.290 nan 0.000 0.532 186 Q N 1.469 121.109 119.800 -0.268 0.000 2.364 186 Q HA 0.408 4.749 4.340 0.001 0.000 0.267 186 Q C 0.433 176.112 176.000 -0.536 0.000 0.999 186 Q CA -0.062 55.473 55.803 -0.448 0.000 0.886 186 Q CB 0.392 28.745 28.738 -0.642 0.000 1.243 186 Q HN 0.521 nan 8.270 nan 0.000 0.415 187 E N 3.945 123.844 120.200 -0.502 0.000 2.167 187 E HA 0.114 4.464 4.350 0.001 0.000 0.284 187 E C -1.401 174.883 176.600 -0.527 0.000 1.016 187 E CA -0.207 55.945 56.400 -0.413 0.000 0.817 187 E CB 0.448 29.995 29.700 -0.255 0.000 1.080 187 E HN 0.440 nan 8.360 nan 0.000 0.397 188 Y N 1.681 121.787 120.300 -0.324 0.000 2.457 188 Y HA 0.203 4.754 4.550 0.001 0.000 0.333 188 Y C 0.716 176.551 175.900 -0.108 0.000 1.119 188 Y CA -1.147 56.757 58.100 -0.326 0.000 1.143 188 Y CB 1.417 39.366 38.460 -0.852 0.000 1.230 188 Y HN 0.516 nan 8.280 nan 0.000 0.469 189 N N 0.684 119.505 118.700 0.201 0.000 2.468 189 N HA 0.053 4.793 4.740 0.001 0.000 0.265 189 N C 0.630 176.306 175.510 0.277 0.000 1.199 189 N CA 0.060 53.220 53.050 0.184 0.000 0.928 189 N CB 0.973 39.553 38.487 0.154 0.000 1.059 189 N HN 0.537 nan 8.380 nan 0.000 0.467 190 V N 1.857 121.880 119.914 0.182 0.000 3.306 190 V HA 0.139 4.259 4.120 0.001 0.000 0.264 190 V C 0.966 177.085 176.094 0.042 0.000 1.149 190 V CA 0.752 63.129 62.300 0.129 0.000 1.143 190 V CB -0.472 31.389 31.823 0.063 0.000 0.767 190 V HN 0.548 nan 8.190 nan 0.000 0.476 191 R N 2.070 122.599 120.500 0.049 0.000 4.576 191 R HA 0.382 4.722 4.340 0.001 0.000 0.185 191 R C -0.424 175.896 176.300 0.035 0.000 1.837 191 R CA 0.165 56.278 56.100 0.022 0.000 1.520 191 R CB -0.041 30.271 30.300 0.020 0.000 1.403 191 R HN 0.659 nan 8.270 nan 0.000 0.831 192 V N -2.825 117.101 119.914 0.020 0.000 3.040 192 V HA 0.935 5.055 4.120 0.001 0.000 0.312 192 V C 0.073 176.171 176.094 0.006 0.000 1.115 192 V CA -0.885 61.430 62.300 0.024 0.000 0.998 192 V CB 1.701 33.547 31.823 0.037 0.000 1.042 192 V HN 0.584 nan 8.190 nan 0.000 0.433 193 A N 0.840 123.681 122.820 0.034 0.000 4.772 193 A HA 0.118 4.438 4.320 0.001 0.000 0.553 193 A C 0.233 177.862 177.584 0.074 0.000 1.107 193 A CA 0.480 52.554 52.037 0.062 0.000 0.419 193 A CB -1.961 17.084 19.000 0.076 0.000 3.151 193 A HN 2.478 nan 8.150 nan 0.000 0.491 194 S N -0.725 115.057 115.700 0.136 0.000 2.610 194 S HA 0.480 4.950 4.470 0.001 0.000 0.273 194 S C 1.502 176.114 174.600 0.020 0.000 1.274 194 S CA 0.532 58.792 58.200 0.101 0.000 1.023 194 S CB 1.020 64.343 63.200 0.204 0.000 0.962 194 S HN 1.108 nan 8.310 nan 0.000 0.523 195 R N 1.839 122.209 120.500 -0.217 0.000 2.134 195 R HA -0.198 4.143 4.340 0.001 0.000 0.248 195 R C 0.922 177.057 176.300 -0.276 0.000 1.143 195 R CA 2.308 58.203 56.100 -0.343 0.000 0.957 195 R CB -0.569 29.370 30.300 -0.602 0.000 0.867 195 R HN 0.840 nan 8.270 nan 0.000 0.441 196 Y N -1.501 118.701 120.300 -0.163 0.000 2.583 196 Y HA 0.006 4.557 4.550 0.000 0.000 0.293 196 Y C 1.131 176.749 175.900 -0.471 0.000 1.157 196 Y CA 0.381 58.242 58.100 -0.397 0.000 1.315 196 Y CB 0.085 38.123 38.460 -0.704 0.000 1.021 196 Y HN 0.051 nan 8.280 nan 0.000 0.536 197 F N -0.704 119.385 119.950 0.233 0.000 2.728 197 F HA 0.242 4.770 4.527 0.001 0.000 0.314 197 F C 0.779 176.737 175.800 0.264 0.000 1.094 197 F CA -0.932 57.213 58.000 0.242 0.000 1.217 197 F CB 0.038 39.121 39.000 0.138 0.000 1.056 197 F HN -0.351 nan 8.300 nan 0.000 0.577 198 K N 1.375 121.921 120.400 0.243 0.000 2.436 198 K HA 0.305 4.625 4.320 0.001 0.000 0.275 198 K C 0.748 177.285 176.600 -0.104 0.000 0.999 198 K CA 0.076 56.394 56.287 0.052 0.000 0.980 198 K CB 0.457 32.927 32.500 -0.051 0.000 0.919 198 K HN 0.202 nan 8.250 nan 0.000 0.484 199 G N 2.632 111.196 108.800 -0.394 0.000 2.504 199 G HA2 0.156 4.117 3.960 0.001 0.000 0.288 199 G HA3 0.156 4.117 3.960 0.001 0.000 0.288 199 G C -1.796 172.635 174.900 -0.783 0.000 1.182 199 G CA -1.432 43.021 45.100 -1.079 0.000 0.894 199 G HN 0.315 nan 8.290 nan 0.000 0.521 200 P HA -0.182 nan 4.420 nan 0.000 0.217 200 P C 1.899 179.103 177.300 -0.161 0.000 1.151 200 P CA 1.656 64.501 63.100 -0.426 0.000 0.849 200 P CB 0.177 31.649 31.700 -0.381 0.000 0.787 201 E N 0.323 120.419 120.200 -0.173 0.000 2.085 201 E HA -0.179 4.171 4.350 0.001 0.000 0.194 201 E C 1.976 178.558 176.600 -0.029 0.000 0.994 201 E CA 1.341 57.733 56.400 -0.013 0.000 0.801 201 E CB -1.393 28.270 29.700 -0.063 0.000 0.743 201 E HN 0.275 nan 8.360 nan 0.000 0.453 202 L N 0.363 121.487 121.223 -0.166 0.000 2.093 202 L HA -0.099 4.241 4.340 0.001 0.000 0.208 202 L C 2.852 179.659 176.870 -0.104 0.000 1.085 202 L CA 0.869 55.623 54.840 -0.144 0.000 0.755 202 L CB -0.469 41.463 42.059 -0.212 0.000 0.904 202 L HN 0.080 nan 8.230 nan 0.000 0.435 203 L N -0.237 120.911 121.223 -0.124 0.000 2.156 203 L HA -0.095 4.245 4.340 0.001 0.000 0.208 203 L C 2.069 178.892 176.870 -0.078 0.000 1.095 203 L CA 0.623 55.387 54.840 -0.126 0.000 0.770 203 L CB -0.491 41.506 42.059 -0.104 0.000 0.914 203 L HN 0.218 nan 8.230 nan 0.000 0.439 204 V N -4.010 115.910 119.914 0.009 0.000 3.499 204 V HA 0.151 4.271 4.120 0.001 0.000 0.308 204 V C 0.395 176.533 176.094 0.074 0.000 1.319 204 V CA 0.055 62.397 62.300 0.069 0.000 1.194 204 V CB -0.718 31.169 31.823 0.107 0.000 1.072 204 V HN 0.491 nan 8.190 nan 0.000 0.426 205 D N 0.226 120.650 120.400 0.039 0.000 2.689 205 D HA -0.293 4.347 4.640 0.001 0.000 0.237 205 D C -0.580 175.791 176.300 0.118 0.000 1.148 205 D CA 0.838 54.869 54.000 0.052 0.000 0.656 205 D CB -1.744 39.071 40.800 0.025 0.000 1.050 205 D HN 0.850 nan 8.370 nan 0.000 0.426 206 Y N 0.568 120.877 120.300 0.015 0.000 2.367 206 Y HA 0.390 4.940 4.550 0.001 0.000 0.342 206 Y C 1.350 177.307 175.900 0.095 0.000 0.979 206 Y CA -0.207 57.905 58.100 0.019 0.000 1.161 206 Y CB 0.938 39.375 38.460 -0.039 0.000 1.155 206 Y HN 0.090 nan 8.280 nan 0.000 0.503 207 Q N 3.966 123.490 119.800 -0.460 0.000 2.302 207 Q HA 0.043 4.383 4.340 0.001 0.000 0.202 207 Q C 0.563 176.321 176.000 -0.404 0.000 0.936 207 Q CA 0.503 56.142 55.803 -0.274 0.000 0.886 207 Q CB 0.428 29.031 28.738 -0.225 0.000 0.986 207 Q HN 0.717 nan 8.270 nan 0.000 0.487 208 M N 2.149 121.290 119.600 -0.766 0.000 3.690 208 M HA 0.124 4.605 4.480 0.001 0.000 0.209 208 M C -1.208 175.065 176.300 -0.045 0.000 1.403 208 M CA -0.412 54.675 55.300 -0.356 0.000 1.621 208 M CB 0.045 32.489 32.600 -0.261 0.000 1.056 208 M HN 0.021 nan 8.290 nan 0.000 0.593 209 Y N -0.972 119.328 120.300 -0.001 0.000 2.534 209 Y HA 0.801 5.351 4.550 0.000 0.000 0.329 209 Y C -0.511 175.328 175.900 -0.101 0.000 1.154 209 Y CA -1.523 56.516 58.100 -0.102 0.000 1.192 209 Y CB 0.485 38.838 38.460 -0.178 0.000 1.275 209 Y HN 0.472 nan 8.280 nan 0.000 0.491 210 D N -0.738 119.681 120.400 0.031 0.000 2.808 210 D HA 0.220 4.861 4.640 0.001 0.000 0.249 210 D C 0.221 176.298 176.300 -0.373 0.000 1.151 210 D CA -0.741 52.967 54.000 -0.486 0.000 1.089 210 D CB 0.176 40.516 40.800 -0.767 0.000 1.295 210 D HN 0.475 nan 8.370 nan 0.000 0.631 211 Y N -0.099 119.972 120.300 -0.382 0.000 2.497 211 Y HA -0.055 4.496 4.550 0.001 0.000 0.292 211 Y C 2.575 178.333 175.900 -0.238 0.000 1.137 211 Y CA 0.810 58.620 58.100 -0.485 0.000 1.285 211 Y CB -0.781 37.010 38.460 -1.115 0.000 0.991 211 Y HN 0.322 nan 8.280 nan 0.000 0.556 212 S N 0.492 116.220 115.700 0.047 0.000 2.419 212 S HA -0.251 4.219 4.470 0.001 0.000 0.235 212 S C 1.953 176.629 174.600 0.127 0.000 1.019 212 S CA 1.190 59.464 58.200 0.123 0.000 0.982 212 S CB -0.915 62.378 63.200 0.155 0.000 0.789 212 S HN 0.463 nan 8.310 nan 0.000 0.490 213 L N 2.832 124.084 121.223 0.050 0.000 2.021 213 L HA -0.191 4.149 4.340 0.001 0.000 0.215 213 L C 1.608 178.546 176.870 0.113 0.000 1.074 213 L CA 2.347 57.189 54.840 0.003 0.000 0.760 213 L CB -1.133 40.807 42.059 -0.199 0.000 0.889 213 L HN 0.115 nan 8.230 nan 0.000 0.433 214 D N -0.772 119.707 120.400 0.132 0.000 2.182 214 D HA -0.181 4.459 4.640 0.001 0.000 0.201 214 D C 2.167 178.554 176.300 0.145 0.000 0.986 214 D CA 1.379 55.475 54.000 0.160 0.000 0.847 214 D CB -0.173 40.796 40.800 0.282 0.000 0.942 214 D HN 0.385 nan 8.370 nan 0.000 0.467 215 M N -0.913 118.793 119.600 0.177 0.000 2.254 215 M HA -0.084 4.396 4.480 0.001 0.000 0.265 215 M C 2.113 178.470 176.300 0.095 0.000 1.066 215 M CA 0.615 55.989 55.300 0.123 0.000 1.123 215 M CB -1.085 31.601 32.600 0.142 0.000 1.388 215 M HN 0.293 nan 8.290 nan 0.000 0.425 216 W N 1.495 122.790 121.300 -0.009 0.000 2.380 216 W HA -0.146 4.514 4.660 0.000 0.000 0.317 216 W C 2.027 178.565 176.519 0.032 0.000 1.196 216 W CA 1.723 59.058 57.345 -0.017 0.000 1.307 216 W CB -0.471 28.970 29.460 -0.032 0.000 1.157 216 W HN 0.193 nan 8.180 nan 0.000 0.483 217 S N 1.361 117.228 115.700 0.279 0.000 2.402 217 S HA -0.250 4.220 4.470 0.001 0.000 0.233 217 S C 1.663 176.309 174.600 0.076 0.000 1.030 217 S CA 1.662 60.007 58.200 0.241 0.000 1.003 217 S CB -0.736 62.573 63.200 0.182 0.000 0.813 217 S HN 0.255 nan 8.310 nan 0.000 0.477 218 L N 1.807 123.018 121.223 -0.020 0.000 2.027 218 L HA 0.078 4.419 4.340 0.001 0.000 0.206 218 L C 2.311 179.077 176.870 -0.175 0.000 1.074 218 L CA 1.973 56.764 54.840 -0.081 0.000 0.745 218 L CB -1.391 40.626 42.059 -0.070 0.000 0.898 218 L HN 0.290 nan 8.230 nan 0.000 0.433 219 G N -1.252 107.365 108.800 -0.305 0.000 2.440 219 G HA2 -0.284 3.676 3.960 0.001 0.000 0.218 219 G HA3 -0.284 3.676 3.960 0.001 0.000 0.218 219 G C 1.644 176.278 174.900 -0.443 0.000 1.154 219 G CA 1.032 45.831 45.100 -0.501 0.000 0.767 219 G HN 0.535 nan 8.290 nan 0.000 0.552 220 C N 0.660 119.775 119.300 -0.307 0.000 2.401 220 C HA -0.090 4.370 4.460 0.001 0.000 0.276 220 C C 3.034 178.034 174.990 0.017 0.000 1.233 220 C CA 1.284 60.244 59.018 -0.097 0.000 1.753 220 C CB -0.893 26.949 27.740 0.171 0.000 2.029 220 C HN 0.471 nan 8.230 nan 0.000 0.478 221 M N -0.388 119.273 119.600 0.101 0.000 2.132 221 M HA -0.123 4.357 4.480 0.001 0.000 0.263 221 M C 2.253 178.543 176.300 -0.017 0.000 1.065 221 M CA 1.480 56.855 55.300 0.126 0.000 1.122 221 M CB -0.632 32.038 32.600 0.117 0.000 1.365 221 M HN 0.364 nan 8.290 nan 0.000 0.411 222 L N 1.009 122.136 121.223 -0.160 0.000 1.994 222 L HA -0.064 4.277 4.340 0.001 0.000 0.208 222 L C 2.636 179.257 176.870 -0.416 0.000 1.071 222 L CA 2.172 56.845 54.840 -0.278 0.000 0.745 222 L CB -0.915 40.880 42.059 -0.440 0.000 0.892 222 L HN 0.204 nan 8.230 nan 0.000 0.431 223 A N -1.397 121.083 122.820 -0.566 0.000 1.917 223 A HA -0.290 4.030 4.320 0.001 0.000 0.219 223 A C 2.544 179.900 177.584 -0.380 0.000 1.182 223 A CA 2.261 53.848 52.037 -0.750 0.000 0.633 223 A CB -1.280 16.907 19.000 -1.354 0.000 0.819 223 A HN 0.580 nan 8.150 nan 0.000 0.448 224 S N -1.086 114.504 115.700 -0.183 0.000 2.356 224 S HA -0.139 4.332 4.470 0.001 0.000 0.223 224 S C 2.097 176.772 174.600 0.124 0.000 1.032 224 S CA 1.784 60.019 58.200 0.059 0.000 1.005 224 S CB -0.382 62.875 63.200 0.096 0.000 0.867 224 S HN 0.555 nan 8.310 nan 0.000 0.449 225 M N 0.994 120.599 119.600 0.008 0.000 2.156 225 M HA 0.064 4.544 4.480 0.001 0.000 0.264 225 M C 2.213 178.384 176.300 -0.215 0.000 1.067 225 M CA 1.317 56.557 55.300 -0.099 0.000 1.131 225 M CB -0.552 31.950 32.600 -0.162 0.000 1.368 225 M HN 0.531 nan 8.290 nan 0.000 0.416 226 I N -2.626 117.746 120.570 -0.330 0.000 2.439 226 I HA -0.123 4.048 4.170 0.001 0.000 0.251 226 I C 1.145 176.983 176.117 -0.465 0.000 1.139 226 I CA 1.420 62.427 61.300 -0.488 0.000 1.438 226 I CB -0.345 37.233 38.000 -0.704 0.000 1.085 226 I HN 0.032 nan 8.210 nan 0.000 0.427 227 F N 1.538 121.448 119.950 -0.067 0.000 2.693 227 F HA 0.395 4.923 4.527 0.001 0.000 0.303 227 F C 0.776 176.657 175.800 0.135 0.000 1.097 227 F CA -0.694 57.347 58.000 0.068 0.000 1.330 227 F CB -0.481 38.607 39.000 0.147 0.000 1.067 227 F HN -0.059 nan 8.300 nan 0.000 0.565 228 R N 1.424 122.053 120.500 0.215 0.000 3.184 228 R HA -0.246 4.094 4.340 0.001 0.000 0.242 228 R C -0.045 176.426 176.300 0.284 0.000 0.907 228 R CA 0.611 56.869 56.100 0.263 0.000 0.618 228 R CB -1.323 29.089 30.300 0.187 0.000 1.016 228 R HN 0.305 nan 8.270 nan 0.000 0.469 229 K N 1.467 122.027 120.400 0.266 0.000 2.690 229 K HA 0.137 4.457 4.320 0.001 0.000 0.243 229 K C -0.986 175.639 176.600 0.041 0.000 0.982 229 K CA -0.604 55.774 56.287 0.151 0.000 0.955 229 K CB 0.915 33.528 32.500 0.188 0.000 1.185 229 K HN 0.301 nan 8.250 nan 0.000 0.467 230 E N 5.110 125.261 120.200 -0.080 0.000 2.145 230 E HA 0.447 4.797 4.350 0.001 0.000 0.262 230 E C -2.342 174.058 176.600 -0.333 0.000 0.883 230 E CA -1.846 54.427 56.400 -0.212 0.000 0.748 230 E CB 1.254 30.756 29.700 -0.331 0.000 1.140 230 E HN 0.275 nan 8.360 nan 0.000 0.417 231 P HA 0.131 nan 4.420 nan 0.000 0.279 231 P C -0.275 176.821 177.300 -0.340 0.000 1.276 231 P CA -0.698 62.095 63.100 -0.513 0.000 0.801 231 P CB 0.857 31.963 31.700 -0.990 0.000 1.127 232 F N -0.119 119.562 119.950 -0.448 0.000 2.206 232 F HA 0.137 4.665 4.527 0.001 0.000 0.298 232 F C 0.488 175.865 175.800 -0.706 0.000 1.090 232 F CA 0.709 58.353 58.000 -0.593 0.000 1.323 232 F CB -0.065 38.478 39.000 -0.762 0.000 1.028 232 F HN 0.010 nan 8.300 nan 0.000 0.492 233 F N -0.097 119.760 119.950 -0.155 0.000 2.325 233 F HA 0.233 4.760 4.527 0.000 0.000 0.369 233 F C -0.080 175.623 175.800 -0.161 0.000 1.095 233 F CA -0.721 57.200 58.000 -0.132 0.000 1.082 233 F CB 0.018 39.042 39.000 0.040 0.000 1.289 233 F HN -0.120 nan 8.300 nan 0.000 0.462 234 H N 2.201 121.179 119.070 -0.154 0.000 2.680 234 H HA 0.383 4.939 4.556 0.001 0.000 0.224 234 H C 0.804 176.007 175.328 -0.208 0.000 1.866 234 H CA -0.530 55.331 56.048 -0.312 0.000 1.302 234 H CB -0.015 29.532 29.762 -0.358 0.000 1.709 234 H HN 0.800 nan 8.280 nan 0.000 0.537 235 G N 0.768 109.689 108.800 0.201 0.000 2.483 235 G HA2 -0.044 3.917 3.960 0.001 0.000 0.248 235 G HA3 -0.044 3.917 3.960 0.001 0.000 0.248 235 G C 0.327 175.280 174.900 0.089 0.000 1.248 235 G CA -0.401 44.788 45.100 0.149 0.000 0.838 235 G HN 0.744 nan 8.290 nan 0.000 0.566 236 H N 0.458 119.669 119.070 0.236 0.000 2.654 236 H HA 0.086 4.642 4.556 0.001 0.000 0.264 236 H C 0.152 175.555 175.328 0.125 0.000 0.954 236 H CA 0.881 57.045 56.048 0.193 0.000 1.199 236 H CB 0.963 30.805 29.762 0.134 0.000 1.446 236 H HN 0.743 nan 8.280 nan 0.000 0.516 237 D N -1.437 119.083 120.400 0.199 0.000 2.798 237 D HA -0.016 4.624 4.640 0.001 0.000 0.308 237 D C 0.674 176.996 176.300 0.037 0.000 1.187 237 D CA -0.772 53.294 54.000 0.109 0.000 1.033 237 D CB 0.203 41.090 40.800 0.144 0.000 1.445 237 D HN -0.246 nan 8.370 nan 0.000 0.550 238 N N -1.616 117.044 118.700 -0.067 0.000 2.120 238 N HA -0.129 4.611 4.740 0.001 0.000 0.188 238 N C 1.356 176.715 175.510 -0.252 0.000 1.024 238 N CA 1.423 54.342 53.050 -0.218 0.000 0.852 238 N CB -0.278 37.982 38.487 -0.379 0.000 1.003 238 N HN 0.395 nan 8.380 nan 0.000 0.424 239 Y N -0.191 120.041 120.300 -0.114 0.000 2.263 239 Y HA -0.045 4.506 4.550 0.001 0.000 0.292 239 Y C 2.110 178.090 175.900 0.133 0.000 1.130 239 Y CA 1.173 59.174 58.100 -0.165 0.000 1.179 239 Y CB -0.473 37.804 38.460 -0.305 0.000 0.998 239 Y HN 0.125 nan 8.280 nan 0.000 0.532 240 D N -0.459 120.110 120.400 0.281 0.000 2.219 240 D HA -0.169 4.471 4.640 0.001 0.000 0.205 240 D C 2.075 178.499 176.300 0.206 0.000 0.970 240 D CA 0.718 54.875 54.000 0.262 0.000 0.851 240 D CB 0.016 40.970 40.800 0.258 0.000 0.943 240 D HN 0.142 nan 8.370 nan 0.000 0.488 241 Q N -0.226 119.664 119.800 0.149 0.000 2.096 241 Q HA -0.117 4.223 4.340 0.001 0.000 0.204 241 Q C 1.883 177.938 176.000 0.092 0.000 0.982 241 Q CA 1.061 56.934 55.803 0.116 0.000 0.850 241 Q CB -0.444 28.323 28.738 0.048 0.000 0.901 241 Q HN 0.375 nan 8.270 nan 0.000 0.422 242 L N -0.918 120.384 121.223 0.132 0.000 2.109 242 L HA -0.045 4.295 4.340 0.001 0.000 0.207 242 L C 2.024 178.988 176.870 0.157 0.000 1.086 242 L CA 1.211 56.139 54.840 0.146 0.000 0.760 242 L CB -0.593 41.631 42.059 0.275 0.000 0.910 242 L HN 0.118 nan 8.230 nan 0.000 0.437 243 V N 0.278 120.323 119.914 0.218 0.000 2.324 243 V HA -0.299 3.822 4.120 0.001 0.000 0.250 243 V C 2.819 178.991 176.094 0.130 0.000 1.060 243 V CA 1.841 64.240 62.300 0.164 0.000 1.042 243 V CB -0.839 31.106 31.823 0.203 0.000 0.650 243 V HN 0.446 nan 8.190 nan 0.000 0.450 244 R N -0.193 120.394 120.500 0.145 0.000 2.073 244 R HA -0.040 4.301 4.340 0.001 0.000 0.234 244 R C 2.206 178.623 176.300 0.194 0.000 1.134 244 R CA 1.599 57.805 56.100 0.176 0.000 0.952 244 R CB -0.874 29.569 30.300 0.238 0.000 0.850 244 R HN 0.459 nan 8.270 nan 0.000 0.433 245 I N 1.175 121.741 120.570 -0.006 0.000 2.163 245 I HA -0.290 3.881 4.170 0.001 0.000 0.243 245 I C 2.635 178.795 176.117 0.073 0.000 1.085 245 I CA 1.582 62.753 61.300 -0.216 0.000 1.347 245 I CB -0.552 37.243 38.000 -0.342 0.000 1.044 245 I HN 0.117 nan 8.210 nan 0.000 0.408 246 A N 0.604 123.506 122.820 0.137 0.000 1.940 246 A HA -0.255 4.066 4.320 0.001 0.000 0.219 246 A C 2.290 179.964 177.584 0.151 0.000 1.176 246 A CA 1.833 53.984 52.037 0.190 0.000 0.631 246 A CB -0.510 18.547 19.000 0.094 0.000 0.814 246 A HN 0.369 nan 8.150 nan 0.000 0.446 247 K N -0.767 119.694 120.400 0.102 0.000 2.288 247 K HA 0.019 4.339 4.320 0.001 0.000 0.201 247 K C 1.694 178.328 176.600 0.056 0.000 1.048 247 K CA 1.129 57.425 56.287 0.015 0.000 0.956 247 K CB -0.072 32.392 32.500 -0.062 0.000 0.746 247 K HN 0.369 nan 8.250 nan 0.000 0.461 248 V N 0.923 120.932 119.914 0.158 0.000 2.436 248 V HA -0.088 4.032 4.120 0.001 0.000 0.240 248 V C 1.880 178.002 176.094 0.047 0.000 1.040 248 V CA 1.102 63.516 62.300 0.190 0.000 1.052 248 V CB -0.153 31.929 31.823 0.433 0.000 0.707 248 V HN 0.225 nan 8.190 nan 0.000 0.469 249 L N 0.340 121.613 121.223 0.083 0.000 2.492 249 L HA 0.374 4.714 4.340 0.001 0.000 0.223 249 L C 1.056 178.029 176.870 0.171 0.000 1.132 249 L CA 0.856 55.720 54.840 0.039 0.000 0.850 249 L CB -0.822 41.161 42.059 -0.127 0.000 0.966 249 L HN 0.583 nan 8.230 nan 0.000 0.454 250 G N 0.336 109.251 108.800 0.192 0.000 2.777 250 G HA2 -0.226 3.735 3.960 0.001 0.000 0.686 250 G HA3 -0.226 3.735 3.960 0.001 0.000 0.686 250 G C 0.551 175.575 174.900 0.208 0.000 1.177 250 G CA -0.129 45.082 45.100 0.185 0.000 0.775 250 G HN 0.181 nan 8.290 nan 0.000 0.613 251 T N -1.130 113.513 114.554 0.147 0.000 3.023 251 T HA 0.076 4.426 4.350 0.001 0.000 0.266 251 T C 1.735 176.510 174.700 0.126 0.000 1.093 251 T CA 1.624 63.775 62.100 0.086 0.000 1.129 251 T CB 0.127 69.106 68.868 0.184 0.000 0.899 251 T HN 0.776 nan 8.240 nan 0.000 0.491 252 E N 1.433 121.714 120.200 0.135 0.000 2.058 252 E HA -0.222 4.129 4.350 0.001 0.000 0.194 252 E C 1.504 178.157 176.600 0.089 0.000 0.997 252 E CA 1.457 57.929 56.400 0.121 0.000 0.801 252 E CB -0.124 29.632 29.700 0.093 0.000 0.746 252 E HN 0.404 nan 8.360 nan 0.000 0.450 253 D N 0.356 120.806 120.400 0.084 0.000 2.317 253 D HA -0.080 4.560 4.640 0.001 0.000 0.211 253 D C 1.988 178.134 176.300 -0.258 0.000 0.966 253 D CA 0.204 54.251 54.000 0.077 0.000 0.876 253 D CB 0.098 41.069 40.800 0.285 0.000 0.927 253 D HN 0.249 nan 8.370 nan 0.000 0.519 254 L N -0.353 120.508 121.223 -0.603 0.000 2.007 254 L HA -0.199 4.141 4.340 0.001 0.000 0.205 254 L C 2.179 178.791 176.870 -0.430 0.000 1.073 254 L CA 1.312 55.524 54.840 -1.047 0.000 0.744 254 L CB -0.342 41.167 42.059 -0.916 0.000 0.898 254 L HN -0.091 nan 8.230 nan 0.000 0.435 255 Y N 0.341 120.535 120.300 -0.176 0.000 2.224 255 Y HA -0.235 4.316 4.550 0.001 0.000 0.289 255 Y C 2.334 178.196 175.900 -0.064 0.000 1.146 255 Y CA 1.585 59.626 58.100 -0.099 0.000 1.182 255 Y CB -0.556 37.858 38.460 -0.077 0.000 0.983 255 Y HN 0.324 nan 8.280 nan 0.000 0.524 256 D N -1.556 118.911 120.400 0.112 0.000 2.183 256 D HA -0.181 4.460 4.640 0.001 0.000 0.203 256 D C 1.867 178.221 176.300 0.090 0.000 0.969 256 D CA 0.943 54.992 54.000 0.081 0.000 0.842 256 D CB -0.560 40.287 40.800 0.078 0.000 0.957 256 D HN 0.412 nan 8.370 nan 0.000 0.484 257 Y N 1.130 121.418 120.300 -0.021 0.000 2.200 257 Y HA -0.114 4.436 4.550 0.001 0.000 0.290 257 Y C 1.866 177.821 175.900 0.092 0.000 1.137 257 Y CA 1.247 59.372 58.100 0.043 0.000 1.163 257 Y CB -0.448 38.010 38.460 -0.003 0.000 0.988 257 Y HN -0.079 nan 8.280 nan 0.000 0.518 258 I N 0.431 120.835 120.570 -0.276 0.000 2.315 258 I HA -0.250 3.920 4.170 0.001 0.000 0.248 258 I C 1.607 177.646 176.117 -0.130 0.000 1.117 258 I CA 1.537 62.652 61.300 -0.309 0.000 1.404 258 I CB -0.372 37.543 38.000 -0.142 0.000 1.071 258 I HN 0.170 nan 8.210 nan 0.000 0.419 259 D N 0.563 120.933 120.400 -0.050 0.000 2.269 259 D HA -0.153 4.488 4.640 0.001 0.000 0.208 259 D C 2.031 178.292 176.300 -0.065 0.000 0.963 259 D CA 0.806 54.789 54.000 -0.029 0.000 0.864 259 D CB -0.054 40.747 40.800 0.002 0.000 0.936 259 D HN 0.284 nan 8.370 nan 0.000 0.505 260 K N -0.217 120.124 120.400 -0.097 0.000 2.025 260 K HA -0.136 4.184 4.320 0.001 0.000 0.207 260 K C 1.115 177.510 176.600 -0.342 0.000 1.049 260 K CA 1.090 57.249 56.287 -0.214 0.000 0.933 260 K CB -0.110 32.250 32.500 -0.234 0.000 0.714 260 K HN 0.139 nan 8.250 nan 0.000 0.438 261 Y N 0.532 120.704 120.300 -0.213 0.000 2.468 261 Y HA 0.160 4.711 4.550 0.001 0.000 0.268 261 Y C 0.085 175.914 175.900 -0.118 0.000 1.177 261 Y CA -0.060 57.920 58.100 -0.200 0.000 1.265 261 Y CB -0.017 38.187 38.460 -0.427 0.000 1.103 261 Y HN 0.239 nan 8.280 nan 0.000 0.522 262 N N 1.236 119.934 118.700 -0.003 0.000 2.714 262 N HA -0.235 4.505 4.740 0.001 0.000 0.252 262 N C -0.904 174.632 175.510 0.043 0.000 1.014 262 N CA 0.241 53.300 53.050 0.015 0.000 0.735 262 N CB -1.260 37.241 38.487 0.023 0.000 0.924 262 N HN 0.375 nan 8.380 nan 0.000 0.540 263 I N 0.796 121.374 120.570 0.013 0.000 2.496 263 I HA 0.031 4.202 4.170 0.001 0.000 0.285 263 I C 0.692 176.844 176.117 0.058 0.000 1.080 263 I CA -0.234 61.092 61.300 0.044 0.000 1.404 263 I CB 0.635 38.622 38.000 -0.021 0.000 1.403 263 I HN 0.218 nan 8.210 nan 0.000 0.539 264 E N 6.979 127.227 120.200 0.079 0.000 2.104 264 E HA 0.233 4.583 4.350 0.001 0.000 0.278 264 E C -1.082 175.576 176.600 0.096 0.000 1.127 264 E CA -0.480 55.967 56.400 0.077 0.000 0.897 264 E CB 0.307 30.049 29.700 0.070 0.000 1.043 264 E HN 0.265 nan 8.360 nan 0.000 0.410 265 L N 0.081 121.370 121.223 0.110 0.000 2.330 265 L HA 0.497 4.838 4.340 0.001 0.000 0.271 265 L C 0.149 177.118 176.870 0.165 0.000 1.013 265 L CA -0.960 53.977 54.840 0.161 0.000 0.816 265 L CB 0.648 42.820 42.059 0.188 0.000 1.287 265 L HN 0.185 nan 8.230 nan 0.000 0.435 266 D N 1.592 122.123 120.400 0.218 0.000 2.371 266 D HA 0.175 4.815 4.640 0.001 0.000 0.256 266 D C -1.803 174.612 176.300 0.192 0.000 1.193 266 D CA -1.250 52.861 54.000 0.186 0.000 0.881 266 D CB 1.938 42.850 40.800 0.187 0.000 1.143 266 D HN 0.399 nan 8.370 nan 0.000 0.473 267 P HA -0.051 nan 4.420 nan 0.000 0.218 267 P C 1.098 178.449 177.300 0.086 0.000 1.149 267 P CA 0.918 64.072 63.100 0.090 0.000 0.817 267 P CB 0.325 32.058 31.700 0.055 0.000 0.785 268 R N -1.506 119.047 120.500 0.089 0.000 2.115 268 R HA -0.065 4.275 4.340 0.001 0.000 0.230 268 R C 2.276 178.649 176.300 0.122 0.000 1.111 268 R CA 1.093 57.236 56.100 0.072 0.000 0.976 268 R CB -1.032 29.292 30.300 0.040 0.000 0.870 268 R HN 0.248 nan 8.270 nan 0.000 0.445 269 F N 2.064 122.005 119.950 -0.014 0.000 2.186 269 F HA -0.142 4.385 4.527 0.001 0.000 0.299 269 F C 1.461 177.303 175.800 0.071 0.000 1.090 269 F CA 1.345 59.344 58.000 -0.001 0.000 1.307 269 F CB -0.004 39.018 39.000 0.037 0.000 1.019 269 F HN 0.029 nan 8.300 nan 0.000 0.489 270 N N 0.391 119.083 118.700 -0.013 0.000 2.104 270 N HA -0.223 4.518 4.740 0.001 0.000 0.190 270 N C 1.105 176.615 175.510 -0.000 0.000 1.024 270 N CA 1.438 54.485 53.050 -0.005 0.000 0.853 270 N CB -0.245 38.315 38.487 0.121 0.000 1.008 270 N HN 0.262 nan 8.380 nan 0.000 0.424 271 D N 0.858 121.263 120.400 0.007 0.000 2.178 271 D HA -0.104 4.536 4.640 0.001 0.000 0.201 271 D C 1.857 178.159 176.300 0.003 0.000 0.980 271 D CA 0.820 54.822 54.000 0.005 0.000 0.842 271 D CB -0.176 40.631 40.800 0.012 0.000 0.948 271 D HN 0.392 nan 8.370 nan 0.000 0.472 272 I N 0.250 120.819 120.570 -0.002 0.000 2.286 272 I HA -0.176 3.995 4.170 0.001 0.000 0.245 272 I C 2.364 178.474 176.117 -0.012 0.000 1.104 272 I CA 0.424 61.734 61.300 0.018 0.000 1.397 272 I CB -0.114 37.941 38.000 0.092 0.000 1.072 272 I HN -0.070 nan 8.210 nan 0.000 0.417 273 L N 0.476 121.626 121.223 -0.122 0.000 2.012 273 L HA -0.127 4.213 4.340 0.001 0.000 0.210 273 L C 1.764 178.659 176.870 0.042 0.000 1.073 273 L CA 1.424 56.206 54.840 -0.096 0.000 0.748 273 L CB -1.304 40.619 42.059 -0.228 0.000 0.891 273 L HN 0.543 nan 8.230 nan 0.000 0.431 274 G N -0.266 108.568 108.800 0.056 0.000 2.550 274 G HA2 -0.331 3.629 3.960 0.001 0.000 0.277 274 G HA3 -0.331 3.629 3.960 0.001 0.000 0.277 274 G C -0.075 174.864 174.900 0.066 0.000 1.190 274 G CA 0.158 45.283 45.100 0.043 0.000 0.971 274 G HN 0.341 nan 8.290 nan 0.000 0.559 275 R N 0.145 120.638 120.500 -0.011 0.000 2.473 275 R HA 0.607 4.948 4.340 0.001 0.000 0.303 275 R C -1.023 175.184 176.300 -0.154 0.000 1.002 275 R CA -0.658 55.422 56.100 -0.035 0.000 0.884 275 R CB 1.511 31.764 30.300 -0.079 0.000 1.173 275 R HN 0.609 nan 8.270 nan 0.000 0.464 276 H N 0.458 119.560 119.070 0.054 0.000 2.856 276 H HA 0.229 4.785 4.556 0.001 0.000 0.355 276 H C -0.310 175.046 175.328 0.045 0.000 1.079 276 H CA -0.505 55.568 56.048 0.041 0.000 1.240 276 H CB 2.262 32.049 29.762 0.041 0.000 1.701 276 H HN 0.709 nan 8.280 nan 0.000 0.527 277 S N 2.809 118.618 115.700 0.181 0.000 2.634 277 S HA 0.299 4.770 4.470 0.001 0.000 0.261 277 S C 0.554 175.206 174.600 0.086 0.000 1.271 277 S CA -0.866 57.398 58.200 0.107 0.000 0.985 277 S CB 1.517 64.755 63.200 0.064 0.000 0.968 277 S HN 0.603 nan 8.310 nan 0.000 0.568 278 R N 0.455 120.981 120.500 0.044 0.000 2.489 278 R HA 0.194 4.534 4.340 0.001 0.000 0.287 278 R C -0.913 175.346 176.300 -0.068 0.000 1.053 278 R CA -0.162 55.930 56.100 -0.014 0.000 1.036 278 R CB 0.205 30.486 30.300 -0.032 0.000 0.966 278 R HN 0.443 nan 8.270 nan 0.000 0.432 279 K N 4.239 124.569 120.400 -0.116 0.000 2.227 279 K HA 0.114 4.434 4.320 0.001 0.000 0.280 279 K C -0.397 176.050 176.600 -0.256 0.000 1.041 279 K CA -0.482 55.703 56.287 -0.170 0.000 0.905 279 K CB 1.060 33.448 32.500 -0.187 0.000 1.068 279 K HN 0.527 nan 8.250 nan 0.000 0.470 280 R N 2.014 122.389 120.500 -0.208 0.000 2.638 280 R HA -0.081 4.260 4.340 0.001 0.000 0.268 280 R C -0.002 176.241 176.300 -0.095 0.000 1.006 280 R CA 0.530 56.530 56.100 -0.166 0.000 1.088 280 R CB 0.133 30.392 30.300 -0.069 0.000 0.950 280 R HN 0.714 nan 8.270 nan 0.000 0.419 281 W N 0.753 122.145 121.300 0.153 0.000 2.374 281 W HA -0.131 4.529 4.660 0.001 0.000 0.288 281 W C 2.199 178.848 176.519 0.217 0.000 1.218 281 W CA 0.615 58.117 57.345 0.263 0.000 1.245 281 W CB -0.040 29.568 29.460 0.247 0.000 1.126 281 W HN 0.702 nan 8.180 nan 0.000 0.545 282 E N 1.286 121.673 120.200 0.313 0.000 2.209 282 E HA -0.253 4.097 4.350 0.001 0.000 0.196 282 E C 2.063 178.676 176.600 0.022 0.000 0.993 282 E CA 1.159 57.666 56.400 0.179 0.000 0.819 282 E CB -0.265 29.497 29.700 0.103 0.000 0.745 282 E HN 0.336 nan 8.360 nan 0.000 0.477 283 R N -0.617 119.794 120.500 -0.149 0.000 2.091 283 R HA -0.148 4.192 4.340 0.001 0.000 0.238 283 R C 1.877 177.873 176.300 -0.506 0.000 1.136 283 R CA 1.607 57.461 56.100 -0.410 0.000 0.959 283 R CB -0.327 29.554 30.300 -0.697 0.000 0.856 283 R HN 0.113 nan 8.270 nan 0.000 0.437 284 F N 0.379 120.154 119.950 -0.291 0.000 2.816 284 F HA 0.101 4.628 4.527 0.001 0.000 0.302 284 F C 0.361 175.940 175.800 -0.368 0.000 1.178 284 F CA -0.230 57.495 58.000 -0.459 0.000 1.421 284 F CB 0.143 38.619 39.000 -0.874 0.000 1.114 284 F HN -0.232 nan 8.300 nan 0.000 0.573 285 V N 0.283 120.132 119.914 -0.109 0.000 2.583 285 V HA 0.188 4.308 4.120 0.001 0.000 0.287 285 V C -0.219 175.652 176.094 -0.373 0.000 1.051 285 V CA -0.486 61.805 62.300 -0.016 0.000 1.010 285 V CB 0.627 32.517 31.823 0.112 0.000 0.988 285 V HN 0.230 nan 8.190 nan 0.000 0.478 286 H N 0.765 119.942 119.070 0.178 0.000 2.908 286 H HA 0.303 4.860 4.556 0.001 0.000 0.350 286 H C 1.047 176.446 175.328 0.118 0.000 1.217 286 H CA -0.177 55.944 56.048 0.122 0.000 1.168 286 H CB 1.394 31.223 29.762 0.112 0.000 1.891 286 H HN 0.588 nan 8.280 nan 0.000 0.566 287 S N -0.533 115.305 115.700 0.229 0.000 2.537 287 S HA -0.172 4.298 4.470 0.001 0.000 0.240 287 S C 1.356 176.045 174.600 0.149 0.000 0.981 287 S CA 1.546 59.835 58.200 0.149 0.000 0.948 287 S CB 0.071 63.334 63.200 0.104 0.000 0.759 287 S HN 0.715 nan 8.310 nan 0.000 0.531 288 E N 2.334 122.648 120.200 0.190 0.000 2.372 288 E HA -0.021 4.329 4.350 0.001 0.000 0.201 288 E C 0.749 177.517 176.600 0.280 0.000 0.938 288 E CA 0.768 57.277 56.400 0.181 0.000 0.944 288 E CB -0.105 29.679 29.700 0.140 0.000 0.937 288 E HN 0.747 nan 8.360 nan 0.000 0.495 289 N N 0.406 119.265 118.700 0.265 0.000 2.214 289 N HA -0.075 4.666 4.740 0.001 0.000 0.214 289 N C 1.404 176.973 175.510 0.098 0.000 1.132 289 N CA 0.189 53.347 53.050 0.180 0.000 0.856 289 N CB -0.012 38.592 38.487 0.195 0.000 1.020 289 N HN 0.158 nan 8.380 nan 0.000 0.509 290 Q N 0.309 120.225 119.800 0.194 0.000 2.167 290 Q HA -0.200 4.140 4.340 0.001 0.000 0.202 290 Q C 1.352 177.410 176.000 0.098 0.000 0.970 290 Q CA 1.363 57.246 55.803 0.134 0.000 0.855 290 Q CB -0.868 27.953 28.738 0.139 0.000 0.911 290 Q HN 0.648 nan 8.270 nan 0.000 0.438 291 H N 0.499 119.581 119.070 0.020 0.000 2.561 291 H HA 0.059 4.615 4.556 0.000 0.000 0.278 291 H C 1.360 176.681 175.328 -0.012 0.000 1.014 291 H CA 0.756 56.808 56.048 0.005 0.000 1.211 291 H CB -0.053 29.713 29.762 0.005 0.000 1.365 291 H HN 0.352 nan 8.280 nan 0.000 0.594 292 L N 0.485 121.435 121.223 -0.454 0.000 2.515 292 L HA 0.188 4.528 4.340 0.001 0.000 0.223 292 L C 0.393 177.120 176.870 -0.239 0.000 1.079 292 L CA -0.107 54.499 54.840 -0.390 0.000 0.857 292 L CB 0.635 42.398 42.059 -0.493 0.000 1.050 292 L HN -0.051 nan 8.230 nan 0.000 0.476 293 V N 1.006 120.810 119.914 -0.183 0.000 2.406 293 V HA 0.376 4.496 4.120 0.001 0.000 0.272 293 V C 0.230 176.298 176.094 -0.044 0.000 1.043 293 V CA -0.311 61.903 62.300 -0.143 0.000 0.915 293 V CB 1.020 32.805 31.823 -0.064 0.000 0.988 293 V HN 0.359 nan 8.190 nan 0.000 0.466 294 S N 4.540 120.224 115.700 -0.027 0.000 2.661 294 S HA 0.642 5.112 4.470 0.001 0.000 0.285 294 S C -2.287 172.336 174.600 0.039 0.000 1.138 294 S CA -1.566 56.644 58.200 0.016 0.000 0.855 294 S CB 2.208 65.420 63.200 0.019 0.000 1.136 294 S HN 0.331 nan 8.310 nan 0.000 0.484 295 P HA -0.207 nan 4.420 nan 0.000 0.216 295 P C 1.643 178.999 177.300 0.094 0.000 1.157 295 P CA 1.790 64.931 63.100 0.068 0.000 0.880 295 P CB -0.040 31.691 31.700 0.051 0.000 0.791 296 E N 0.093 120.362 120.200 0.116 0.000 2.047 296 E HA -0.170 4.180 4.350 0.001 0.000 0.191 296 E C 2.044 178.787 176.600 0.238 0.000 0.987 296 E CA 1.684 58.221 56.400 0.228 0.000 0.799 296 E CB -1.416 28.408 29.700 0.206 0.000 0.752 296 E HN 0.121 nan 8.360 nan 0.000 0.449 297 A N 2.215 125.137 122.820 0.169 0.000 1.917 297 A HA -0.151 4.169 4.320 0.001 0.000 0.219 297 A C 2.559 179.975 177.584 -0.281 0.000 1.182 297 A CA 1.776 53.745 52.037 -0.112 0.000 0.633 297 A CB -0.878 18.078 19.000 -0.074 0.000 0.819 297 A HN 0.275 nan 8.150 nan 0.000 0.448 298 L N -1.112 120.015 121.223 -0.161 0.000 2.093 298 L HA -0.181 4.159 4.340 0.001 0.000 0.208 298 L C 2.391 179.151 176.870 -0.184 0.000 1.085 298 L CA 1.864 56.579 54.840 -0.208 0.000 0.755 298 L CB -0.627 41.453 42.059 0.035 0.000 0.904 298 L HN 0.508 nan 8.230 nan 0.000 0.435 299 D N -0.198 120.204 120.400 0.002 0.000 2.117 299 D HA -0.251 4.389 4.640 0.001 0.000 0.198 299 D C 2.013 178.301 176.300 -0.019 0.000 0.982 299 D CA 0.917 54.980 54.000 0.105 0.000 0.828 299 D CB 0.024 40.988 40.800 0.273 0.000 0.967 299 D HN 0.172 nan 8.370 nan 0.000 0.464 300 F N 0.713 120.384 119.950 -0.464 0.000 2.102 300 F HA -0.072 4.455 4.527 0.001 0.000 0.298 300 F C 1.852 177.287 175.800 -0.608 0.000 1.105 300 F CA 0.874 58.335 58.000 -0.898 0.000 1.239 300 F CB -0.878 37.392 39.000 -1.216 0.000 0.991 300 F HN 0.083 nan 8.300 nan 0.000 0.474 301 L N 0.985 121.671 121.223 -0.895 0.000 2.012 301 L HA -0.211 4.130 4.340 0.001 0.000 0.210 301 L C 2.063 178.472 176.870 -0.768 0.000 1.073 301 L CA 2.497 56.723 54.840 -1.023 0.000 0.748 301 L CB -1.424 39.943 42.059 -1.154 0.000 0.891 301 L HN 0.271 nan 8.230 nan 0.000 0.431 302 D N -0.940 119.122 120.400 -0.563 0.000 2.116 302 D HA -0.231 4.409 4.640 0.001 0.000 0.193 302 D C 2.016 178.312 176.300 -0.006 0.000 0.998 302 D CA 1.391 55.380 54.000 -0.019 0.000 0.836 302 D CB 0.098 41.038 40.800 0.234 0.000 0.951 302 D HN 0.155 nan 8.370 nan 0.000 0.449 303 K N -0.211 120.143 120.400 -0.078 0.000 2.148 303 K HA -0.047 4.273 4.320 0.001 0.000 0.204 303 K C 2.275 178.837 176.600 -0.063 0.000 1.050 303 K CA 0.465 56.748 56.287 -0.007 0.000 0.942 303 K CB -0.298 32.245 32.500 0.070 0.000 0.724 303 K HN 0.347 nan 8.250 nan 0.000 0.446 304 L N 0.326 121.402 121.223 -0.246 0.000 2.095 304 L HA -0.029 4.312 4.340 0.001 0.000 0.204 304 L C 1.168 177.934 176.870 -0.173 0.000 1.080 304 L CA 0.539 55.227 54.840 -0.253 0.000 0.759 304 L CB -0.161 41.590 42.059 -0.514 0.000 0.914 304 L HN 0.003 nan 8.230 nan 0.000 0.439 305 L N 2.074 123.149 121.223 -0.247 0.000 2.387 305 L HA 0.196 4.537 4.340 0.001 0.000 0.267 305 L C -0.228 176.708 176.870 0.109 0.000 1.197 305 L CA -0.008 54.673 54.840 -0.264 0.000 1.070 305 L CB -0.313 41.532 42.059 -0.355 0.000 1.349 305 L HN 0.174 nan 8.230 nan 0.000 0.422 306 R N 0.955 121.621 120.500 0.276 0.000 2.599 306 R HA 0.218 4.559 4.340 0.001 0.000 0.295 306 R C 0.111 176.476 176.300 0.108 0.000 0.963 306 R CA -0.772 55.436 56.100 0.180 0.000 0.883 306 R CB 1.680 32.057 30.300 0.128 0.000 1.171 306 R HN 0.210 nan 8.270 nan 0.000 0.450 307 Y N 0.395 120.651 120.300 -0.073 0.000 2.128 307 Y HA -0.202 4.348 4.550 0.001 0.000 0.284 307 Y C 1.222 176.533 175.900 -0.981 0.000 1.154 307 Y CA 1.512 59.264 58.100 -0.579 0.000 1.149 307 Y CB 0.041 38.161 38.460 -0.567 0.000 0.976 307 Y HN 0.451 nan 8.280 nan 0.000 0.505 308 D N 0.435 120.614 120.400 -0.368 0.000 2.338 308 D HA -0.058 4.582 4.640 0.001 0.000 0.255 308 D C 1.150 177.405 176.300 -0.075 0.000 1.237 308 D CA 0.015 53.917 54.000 -0.162 0.000 0.883 308 D CB 0.214 41.110 40.800 0.161 0.000 1.087 308 D HN 0.507 nan 8.370 nan 0.000 0.485 309 H N 2.431 121.476 119.070 -0.043 0.000 2.543 309 H HA -0.077 4.480 4.556 0.001 0.000 0.286 309 H C 0.649 176.032 175.328 0.092 0.000 1.037 309 H CA 0.659 56.715 56.048 0.013 0.000 1.250 309 H CB 0.196 29.957 29.762 -0.002 0.000 1.373 309 H HN 0.509 nan 8.280 nan 0.000 0.580 310 Q N 0.397 120.100 119.800 -0.162 0.000 2.408 310 Q HA 0.107 4.447 4.340 0.001 0.000 0.205 310 Q C 1.579 177.611 176.000 0.054 0.000 0.919 310 Q CA 0.462 56.262 55.803 -0.004 0.000 0.932 310 Q CB 0.669 29.419 28.738 0.021 0.000 1.058 310 Q HN 0.370 nan 8.270 nan 0.000 0.517 311 S N -0.011 115.726 115.700 0.061 0.000 2.483 311 S HA 0.110 4.580 4.470 0.001 0.000 0.221 311 S C 0.445 175.099 174.600 0.090 0.000 1.030 311 S CA -0.115 58.133 58.200 0.080 0.000 0.925 311 S CB 0.264 63.518 63.200 0.090 0.000 0.795 311 S HN 0.245 nan 8.310 nan 0.000 0.511 312 R N 1.292 121.851 120.500 0.099 0.000 2.756 312 R HA 0.152 4.492 4.340 0.001 0.000 0.264 312 R C -0.134 176.228 176.300 0.103 0.000 1.026 312 R CA 0.083 56.246 56.100 0.105 0.000 1.121 312 R CB 0.099 30.478 30.300 0.132 0.000 0.999 312 R HN 0.265 nan 8.270 nan 0.000 0.449 313 L N 1.806 123.090 121.223 0.101 0.000 2.483 313 L HA 0.002 4.343 4.340 0.001 0.000 0.276 313 L C 1.180 178.125 176.870 0.124 0.000 1.213 313 L CA 0.177 55.091 54.840 0.124 0.000 0.843 313 L CB 0.319 42.478 42.059 0.166 0.000 1.107 313 L HN 0.792 nan 8.230 nan 0.000 0.487 314 T N -0.510 114.112 114.554 0.113 0.000 2.816 314 T HA 0.368 4.719 4.350 0.001 0.000 0.282 314 T C 1.127 175.895 174.700 0.113 0.000 0.993 314 T CA -0.242 61.925 62.100 0.111 0.000 0.994 314 T CB 1.517 70.418 68.868 0.054 0.000 1.025 314 T HN 0.641 nan 8.240 nan 0.000 0.529 315 A N 1.182 124.069 122.820 0.112 0.000 1.865 315 A HA -0.107 4.213 4.320 0.001 0.000 0.217 315 A C 2.423 179.997 177.584 -0.016 0.000 1.191 315 A CA 2.011 54.066 52.037 0.029 0.000 0.623 315 A CB -0.984 17.994 19.000 -0.037 0.000 0.826 315 A HN 0.837 nan 8.150 nan 0.000 0.444 316 R N 0.270 120.772 120.500 0.003 0.000 2.081 316 R HA -0.120 4.221 4.340 0.001 0.000 0.235 316 R C 1.927 178.243 176.300 0.026 0.000 1.131 316 R CA 2.195 58.289 56.100 -0.010 0.000 0.960 316 R CB -0.747 29.555 30.300 0.003 0.000 0.856 316 R HN 0.707 nan 8.270 nan 0.000 0.436 317 E N -0.571 119.665 120.200 0.059 0.000 2.085 317 E HA -0.173 4.177 4.350 0.001 0.000 0.194 317 E C 1.881 178.584 176.600 0.172 0.000 0.994 317 E CA 1.343 57.808 56.400 0.107 0.000 0.801 317 E CB -0.204 29.564 29.700 0.113 0.000 0.743 317 E HN 0.485 nan 8.360 nan 0.000 0.453 318 A N 0.898 123.828 122.820 0.184 0.000 1.902 318 A HA -0.190 4.130 4.320 0.001 0.000 0.217 318 A C 2.129 179.800 177.584 0.145 0.000 1.181 318 A CA 1.366 53.576 52.037 0.288 0.000 0.623 318 A CB -0.456 18.764 19.000 0.366 0.000 0.818 318 A HN 0.154 nan 8.150 nan 0.000 0.443 319 M N -0.832 118.742 119.600 -0.043 0.000 2.267 319 M HA -0.168 4.313 4.480 0.001 0.000 0.263 319 M C 1.781 178.172 176.300 0.151 0.000 1.063 319 M CA 1.480 56.701 55.300 -0.132 0.000 1.090 319 M CB -0.264 32.170 32.600 -0.277 0.000 1.392 319 M HN 0.471 nan 8.290 nan 0.000 0.422 320 E N -1.184 119.106 120.200 0.150 0.000 2.385 320 E HA -0.051 4.300 4.350 0.001 0.000 0.194 320 E C 0.625 177.342 176.600 0.196 0.000 1.013 320 E CA -0.135 56.360 56.400 0.159 0.000 0.866 320 E CB 0.072 29.837 29.700 0.108 0.000 0.832 320 E HN 0.399 nan 8.360 nan 0.000 0.500 321 H N 1.291 120.456 119.070 0.159 0.000 3.001 321 H HA -0.027 4.529 4.556 0.000 0.000 0.334 321 H C -1.752 173.640 175.328 0.106 0.000 1.034 321 H CA -1.032 55.084 56.048 0.113 0.000 1.420 321 H CB 1.180 30.960 29.762 0.030 0.000 1.405 321 H HN -0.121 nan 8.280 nan 0.000 0.593 322 P HA -0.207 nan 4.420 nan 0.000 0.219 322 P C 1.127 178.458 177.300 0.052 0.000 1.144 322 P CA 1.169 64.212 63.100 -0.095 0.000 0.806 322 P CB -0.283 31.266 31.700 -0.253 0.000 0.771 323 Y N -0.635 119.696 120.300 0.051 0.000 2.256 323 Y HA -0.184 4.366 4.550 0.001 0.000 0.288 323 Y C 1.456 177.048 175.900 -0.514 0.000 1.155 323 Y CA 1.613 59.527 58.100 -0.310 0.000 1.203 323 Y CB -0.706 37.313 38.460 -0.735 0.000 0.980 323 Y HN -0.113 nan 8.280 nan 0.000 0.530 324 F N -2.292 117.586 119.950 -0.120 0.000 2.695 324 F HA 0.098 4.626 4.527 0.001 0.000 0.303 324 F C 1.720 177.382 175.800 -0.230 0.000 1.091 324 F CA -0.456 57.387 58.000 -0.260 0.000 1.300 324 F CB -0.936 37.954 39.000 -0.183 0.000 1.071 324 F HN 0.030 nan 8.300 nan 0.000 0.578 325 Y N 1.419 121.666 120.300 -0.087 0.000 2.040 325 Y HA -0.367 4.184 4.550 0.001 0.000 0.275 325 Y C 2.346 178.182 175.900 -0.107 0.000 1.171 325 Y CA 2.606 60.656 58.100 -0.083 0.000 1.123 325 Y CB -0.671 37.743 38.460 -0.077 0.000 0.963 325 Y HN -0.002 nan 8.280 nan 0.000 0.493 326 T N -0.953 113.566 114.554 -0.057 0.000 2.896 326 T HA -0.116 4.234 4.350 0.001 0.000 0.263 326 T C 1.971 176.581 174.700 -0.150 0.000 1.050 326 T CA 1.118 63.154 62.100 -0.107 0.000 1.140 326 T CB -0.664 68.231 68.868 0.046 0.000 0.877 326 T HN 0.260 nan 8.240 nan 0.000 0.457 327 V N 3.075 122.866 119.914 -0.205 0.000 2.720 327 V HA -0.119 4.001 4.120 0.001 0.000 0.256 327 V C 2.547 178.486 176.094 -0.258 0.000 1.082 327 V CA 1.528 63.670 62.300 -0.263 0.000 1.101 327 V CB -0.536 31.033 31.823 -0.424 0.000 0.693 327 V HN 0.541 nan 8.190 nan 0.000 0.479 328 V N -2.184 117.504 119.914 -0.377 0.000 2.913 328 V HA -0.022 4.098 4.120 0.001 0.000 0.260 328 V C 1.918 177.882 176.094 -0.216 0.000 1.098 328 V CA 1.356 63.408 62.300 -0.414 0.000 1.121 328 V CB -0.893 30.645 31.823 -0.475 0.000 0.714 328 V HN 0.420 nan 8.190 nan 0.000 0.487 329 K N 1.328 121.625 120.400 -0.172 0.000 2.504 329 K HA 0.162 4.482 4.320 0.001 0.000 0.199 329 K C 0.518 177.103 176.600 -0.025 0.000 1.028 329 K CA -0.069 56.156 56.287 -0.103 0.000 1.164 329 K CB -0.551 31.878 32.500 -0.118 0.000 0.877 329 K HN 0.646 nan 8.250 nan 0.000 0.508 330 D N 1.887 122.301 120.400 0.023 0.000 2.531 330 D HA -0.103 4.537 4.640 0.001 0.000 0.239 330 D C 0.202 176.517 176.300 0.024 0.000 1.144 330 D CA 0.521 54.576 54.000 0.092 0.000 0.869 330 D CB 0.869 41.786 40.800 0.195 0.000 1.160 330 D HN 0.027 nan 8.370 nan 0.000 0.484 331 Q N 2.561 122.352 119.800 -0.016 0.000 2.228 331 Q HA 0.183 4.523 4.340 0.001 0.000 0.211 331 Q C 0.376 176.347 176.000 -0.049 0.000 0.890 331 Q CA -0.087 55.694 55.803 -0.037 0.000 0.953 331 Q CB 0.226 28.931 28.738 -0.054 0.000 1.053 331 Q HN 0.637 nan 8.270 nan 0.000 0.471 332 A N 1.385 124.174 122.820 -0.052 0.000 2.303 332 A HA -0.250 4.070 4.320 0.001 0.000 0.286 332 A C 0.028 177.564 177.584 -0.081 0.000 1.429 332 A CA 0.831 52.833 52.037 -0.059 0.000 0.738 332 A CB -1.601 17.392 19.000 -0.012 0.000 1.149 332 A HN 0.402 nan 8.150 nan 0.000 0.364 333 R N 1.274 121.695 120.500 -0.131 0.000 2.265 333 R HA 0.600 4.940 4.340 0.001 0.000 0.319 333 R C 1.389 177.608 176.300 -0.135 0.000 1.006 333 R CA -0.805 55.221 56.100 -0.124 0.000 0.880 333 R CB 0.253 30.464 30.300 -0.148 0.000 1.077 333 R HN 0.554 nan 8.270 nan 0.000 0.454 334 M N 1.794 121.343 119.600 -0.086 0.000 2.276 334 M HA 0.267 4.748 4.480 0.001 0.000 0.262 334 M C 0.971 177.210 176.300 -0.102 0.000 1.098 334 M CA 1.408 56.663 55.300 -0.075 0.000 1.167 334 M CB -0.602 31.993 32.600 -0.009 0.000 1.337 334 M HN 0.836 nan 8.290 nan 0.000 0.446 335 G N 0.000 108.758 108.800 -0.070 0.000 5.446 335 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 335 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 335 G CA 0.000 45.071 45.100 -0.048 0.000 0.502 335 G HN 0.000 nan 8.290 nan 0.000 0.925