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 2i6r_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMQQLINSLF MEAFANPWLA XQEDQARLDL AQLVAEGDRL AFSTDSYVID DATA SEQUENCE PLFFPGGNIG KLAICGTAND VAVSGAIPRY LSCGFILEEG LPMETLKAVV DATA SEQUENCE TSMAETARTA GIAIVTGDTK VVQRGAADKL FINTAGMGAI PTNIHWGAQT DATA SEQUENCE LTAGDILLVS GTLGDHGATI LNLREQLXXX GELVSDCAVL TPLIQTLRDI DATA SEQUENCE PGVKALRDAT RGGVNAVVHE FAAACGCGIE ISESALPVKP AVRGVCELLG DATA SEQUENCE LDALNFANEG KLVIAVERNA AEQVLAALHS HPLGKDAALI GEVVERKGVR DATA SEQUENCE LAGLYGVKRT LDLPXXXPLP RIC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.603 174.600 0.005 0.000 1.055 0 S CA 0.000 58.203 58.200 0.005 0.000 1.107 0 S CB 0.000 63.201 63.200 0.001 0.000 0.593 1 M N 2.130 121.735 119.600 0.008 0.000 2.236 1 M HA 0.311 4.791 4.480 0.000 0.000 0.266 1 M C 1.802 178.114 176.300 0.021 0.000 1.070 1 M CA 1.976 57.281 55.300 0.009 0.000 1.137 1 M CB -0.306 32.300 32.600 0.010 0.000 1.378 1 M HN 0.406 nan 8.290 nan 0.000 0.426 2 Q N -0.289 119.528 119.800 0.029 0.000 2.167 2 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 2 Q C 1.891 177.920 176.000 0.048 0.000 0.970 2 Q CA 1.707 57.537 55.803 0.044 0.000 0.855 2 Q CB 0.007 28.769 28.738 0.040 0.000 0.911 2 Q HN 0.634 nan 8.270 nan 0.000 0.438 3 Q N -0.518 119.301 119.800 0.031 0.000 2.123 3 Q HA -0.067 4.273 4.340 0.000 0.000 0.199 3 Q C 2.030 178.041 176.000 0.018 0.000 0.966 3 Q CA 1.082 56.901 55.803 0.027 0.000 0.845 3 Q CB -0.050 28.698 28.738 0.017 0.000 0.907 3 Q HN 0.417 nan 8.270 nan 0.000 0.439 4 L N 0.128 121.354 121.223 0.004 0.000 2.056 4 L HA -0.168 4.172 4.340 0.000 0.000 0.207 4 L C 1.983 178.829 176.870 -0.040 0.000 1.078 4 L CA 0.903 55.729 54.840 -0.022 0.000 0.749 4 L CB -0.037 42.005 42.059 -0.028 0.000 0.901 4 L HN 0.165 nan 8.230 nan 0.000 0.433 5 I N 0.570 121.138 120.570 -0.002 0.000 2.142 5 I HA -0.345 3.826 4.170 0.000 0.000 0.240 5 I C 2.417 178.611 176.117 0.128 0.000 1.078 5 I CA 1.754 63.065 61.300 0.018 0.000 1.343 5 I CB -0.739 37.338 38.000 0.127 0.000 1.046 5 I HN 0.422 nan 8.210 nan 0.000 0.405 6 N N -0.469 118.342 118.700 0.186 0.000 2.166 6 N HA -0.230 4.510 4.740 0.000 0.000 0.186 6 N C 2.087 177.675 175.510 0.130 0.000 1.019 6 N CA 1.494 54.683 53.050 0.231 0.000 0.856 6 N CB 0.013 38.579 38.487 0.132 0.000 0.993 6 N HN 0.352 nan 8.380 nan 0.000 0.426 7 S N 0.581 116.300 115.700 0.033 0.000 2.383 7 S HA -0.133 4.337 4.470 0.000 0.000 0.229 7 S C 1.994 176.539 174.600 -0.093 0.000 1.030 7 S CA 0.754 58.943 58.200 -0.019 0.000 1.002 7 S CB -0.356 62.823 63.200 -0.034 0.000 0.829 7 S HN 0.379 nan 8.310 nan 0.000 0.467 8 L N 0.464 121.565 121.223 -0.203 0.000 2.056 8 L HA 0.142 4.482 4.340 0.000 0.000 0.207 8 L C 1.875 178.442 176.870 -0.505 0.000 1.078 8 L CA 1.905 56.505 54.840 -0.400 0.000 0.749 8 L CB -0.937 40.769 42.059 -0.589 0.000 0.901 8 L HN 0.363 nan 8.230 nan 0.000 0.433 9 F N -1.342 118.461 119.950 -0.245 0.000 2.146 9 F HA -0.174 4.353 4.527 0.000 0.000 0.298 9 F C 2.358 178.064 175.800 -0.156 0.000 1.096 9 F CA 1.055 58.877 58.000 -0.297 0.000 1.275 9 F CB -0.705 38.245 39.000 -0.082 0.000 1.008 9 F HN 0.033 nan 8.300 nan 0.000 0.480 10 M N -0.229 119.443 119.600 0.120 0.000 2.117 10 M HA -0.154 4.326 4.480 0.000 0.000 0.262 10 M C 2.136 178.464 176.300 0.047 0.000 1.065 10 M CA 1.512 56.880 55.300 0.114 0.000 1.114 10 M CB -1.016 31.641 32.600 0.094 0.000 1.361 10 M HN 0.119 nan 8.290 nan 0.000 0.408 11 E N -0.008 120.171 120.200 -0.035 0.000 2.072 11 E HA -0.009 4.341 4.350 0.000 0.000 0.190 11 E C 2.087 178.640 176.600 -0.078 0.000 0.982 11 E CA 1.241 57.611 56.400 -0.049 0.000 0.803 11 E CB -0.120 29.537 29.700 -0.071 0.000 0.755 11 E HN 0.440 nan 8.360 nan 0.000 0.453 12 A N 0.334 123.024 122.820 -0.216 0.000 1.930 12 A HA -0.115 4.205 4.320 0.000 0.000 0.217 12 A C 1.635 179.144 177.584 -0.125 0.000 1.175 12 A CA 1.094 52.953 52.037 -0.296 0.000 0.627 12 A CB -0.411 18.222 19.000 -0.612 0.000 0.815 12 A HN 0.136 nan 8.150 nan 0.000 0.443 13 F N -0.317 119.696 119.950 0.104 0.000 2.721 13 F HA 0.483 5.010 4.527 0.000 0.000 0.301 13 F C 1.491 177.369 175.800 0.130 0.000 1.096 13 F CA -0.847 57.233 58.000 0.134 0.000 1.308 13 F CB -0.894 38.213 39.000 0.178 0.000 1.086 13 F HN 0.154 nan 8.300 nan 0.000 0.587 14 A N 2.496 125.462 122.820 0.243 0.000 2.602 14 A HA 0.145 4.465 4.320 0.000 0.000 0.257 14 A C 0.336 178.036 177.584 0.193 0.000 0.973 14 A CA 1.095 53.240 52.037 0.179 0.000 0.862 14 A CB -1.193 17.870 19.000 0.104 0.000 0.855 14 A HN 0.695 nan 8.150 nan 0.000 0.492 15 N N 0.674 119.492 118.700 0.198 0.000 2.961 15 N HA 0.535 5.275 4.740 0.000 0.000 0.245 15 N C -2.826 172.768 175.510 0.141 0.000 1.404 15 N CA -1.394 51.786 53.050 0.217 0.000 0.880 15 N CB 0.761 39.472 38.487 0.374 0.000 1.461 15 N HN 0.012 nan 8.380 nan 0.000 0.510 16 P HA -0.024 nan 4.420 nan 0.000 0.222 16 P C 0.348 177.492 177.300 -0.260 0.000 1.147 16 P CA 1.082 64.020 63.100 -0.269 0.000 0.790 16 P CB 0.034 31.372 31.700 -0.602 0.000 0.780 17 W N -1.365 119.954 121.300 0.032 0.000 2.576 17 W HA 0.169 4.829 4.660 0.000 0.000 0.270 17 W C 1.809 178.336 176.519 0.013 0.000 1.255 17 W CA 0.241 57.586 57.345 -0.000 0.000 1.314 17 W CB -0.650 28.788 29.460 -0.036 0.000 1.101 17 W HN -0.032 nan 8.180 nan 0.000 0.595 18 L N 0.215 121.601 121.223 0.272 0.000 2.209 18 L HA 0.071 4.411 4.340 0.000 0.000 0.207 18 L C 1.797 178.740 176.870 0.123 0.000 1.094 18 L CA 0.270 55.224 54.840 0.189 0.000 0.790 18 L CB -0.902 41.287 42.059 0.216 0.000 0.932 18 L HN -0.269 nan 8.230 nan 0.000 0.447 22 E N 0.859 121.077 120.200 0.030 0.000 3.277 22 E HA 0.103 4.453 4.350 0.000 0.000 0.426 22 E C -0.024 176.592 176.600 0.028 0.000 0.326 22 E CA 0.016 56.432 56.400 0.026 0.000 2.454 22 E CB 0.208 29.920 29.700 0.018 0.000 2.219 22 E HN 0.642 nan 8.360 nan 0.000 0.459 23 D N 0.420 120.833 120.400 0.021 0.000 2.355 23 D HA -0.028 4.612 4.640 0.000 0.000 0.218 23 D C 0.059 176.370 176.300 0.018 0.000 1.004 23 D CA 0.541 54.553 54.000 0.020 0.000 0.880 23 D CB 0.335 41.144 40.800 0.015 0.000 0.911 23 D HN 0.161 nan 8.370 nan 0.000 0.528 24 Q N -0.361 119.450 119.800 0.019 0.000 2.522 24 Q HA 0.580 4.920 4.340 0.000 0.000 0.285 24 Q C -1.455 174.557 176.000 0.019 0.000 0.982 24 Q CA -1.052 54.758 55.803 0.012 0.000 0.805 24 Q CB 1.311 30.048 28.738 -0.001 0.000 1.457 24 Q HN -0.155 nan 8.270 nan 0.000 0.394 25 A N 1.593 124.418 122.820 0.009 0.000 2.322 25 A HA 0.718 5.038 4.320 0.000 0.000 0.269 25 A C -0.423 177.158 177.584 -0.005 0.000 1.094 25 A CA -0.512 51.536 52.037 0.018 0.000 0.807 25 A CB 0.477 19.461 19.000 -0.027 0.000 1.047 25 A HN 0.603 nan 8.150 nan 0.000 0.487 26 R N 0.972 121.499 120.500 0.046 0.000 2.435 26 R HA 0.474 4.814 4.340 0.000 0.000 0.308 26 R C -1.628 174.707 176.300 0.058 0.000 0.975 26 R CA -0.200 55.918 56.100 0.030 0.000 0.867 26 R CB 1.285 31.609 30.300 0.040 0.000 1.171 26 R HN 0.640 nan 8.270 nan 0.000 0.470 27 L N 1.935 123.125 121.223 -0.055 0.000 2.322 27 L HA 0.327 4.667 4.340 0.000 0.000 0.281 27 L C 0.156 177.028 176.870 0.003 0.000 1.014 27 L CA -0.885 53.882 54.840 -0.121 0.000 0.815 27 L CB 1.711 43.526 42.059 -0.407 0.000 1.247 27 L HN 0.475 nan 8.230 nan 0.000 0.421 28 D N 2.444 122.906 120.400 0.102 0.000 2.434 28 D HA -0.029 4.611 4.640 0.000 0.000 0.252 28 D C 0.476 176.826 176.300 0.084 0.000 1.185 28 D CA -0.091 53.971 54.000 0.103 0.000 0.886 28 D CB 1.399 42.286 40.800 0.145 0.000 1.148 28 D HN 0.354 nan 8.370 nan 0.000 0.483 29 L N 5.281 126.532 121.223 0.047 0.000 2.249 29 L HA 0.084 4.424 4.340 0.000 0.000 0.207 29 L C 2.371 179.262 176.870 0.035 0.000 1.090 29 L CA 1.188 56.047 54.840 0.033 0.000 0.802 29 L CB -0.937 41.128 42.059 0.010 0.000 0.947 29 L HN 0.597 nan 8.230 nan 0.000 0.453 30 A N -1.105 121.737 122.820 0.036 0.000 1.908 30 A HA -0.282 4.038 4.320 0.000 0.000 0.218 30 A C 2.206 179.814 177.584 0.039 0.000 1.181 30 A CA 1.884 53.940 52.037 0.032 0.000 0.627 30 A CB -0.473 18.545 19.000 0.030 0.000 0.818 30 A HN 0.556 nan 8.150 nan 0.000 0.445 31 Q N -0.760 119.077 119.800 0.061 0.000 2.119 31 Q HA -0.058 4.282 4.340 0.000 0.000 0.201 31 Q C 2.065 178.097 176.000 0.054 0.000 0.972 31 Q CA 1.279 57.123 55.803 0.068 0.000 0.847 31 Q CB -0.249 28.555 28.738 0.111 0.000 0.903 31 Q HN 0.704 nan 8.270 nan 0.000 0.433 32 L N -0.552 120.708 121.223 0.062 0.000 2.056 32 L HA -0.152 4.188 4.340 0.000 0.000 0.207 32 L C 2.358 179.235 176.870 0.012 0.000 1.078 32 L CA 0.633 55.497 54.840 0.039 0.000 0.749 32 L CB -0.395 41.696 42.059 0.054 0.000 0.901 32 L HN 0.140 nan 8.230 nan 0.000 0.433 33 V N -0.168 119.754 119.914 0.013 0.000 2.548 33 V HA -0.188 3.932 4.120 0.000 0.000 0.249 33 V C 2.545 178.637 176.094 -0.003 0.000 1.055 33 V CA 1.667 63.968 62.300 0.001 0.000 1.065 33 V CB 0.003 31.828 31.823 0.003 0.000 0.681 33 V HN 0.416 nan 8.190 nan 0.000 0.462 34 A N -1.047 121.775 122.820 0.003 0.000 2.015 34 A HA -0.213 4.107 4.320 0.000 0.000 0.219 34 A C 2.174 179.751 177.584 -0.011 0.000 1.163 34 A CA 1.870 53.907 52.037 -0.001 0.000 0.646 34 A CB -0.423 18.582 19.000 0.008 0.000 0.806 34 A HN 0.691 nan 8.150 nan 0.000 0.448 35 E N -1.422 118.769 120.200 -0.015 0.000 2.190 35 E HA 0.263 4.613 4.350 0.000 0.000 0.191 35 E C 0.865 177.436 176.600 -0.048 0.000 0.978 35 E CA 0.517 56.899 56.400 -0.031 0.000 0.839 35 E CB 0.222 29.903 29.700 -0.032 0.000 0.787 35 E HN 0.557 nan 8.360 nan 0.000 0.473 36 G N 0.048 108.822 108.800 -0.042 0.000 2.559 36 G HA2 0.064 4.024 3.960 0.000 0.000 0.291 36 G HA3 0.064 4.024 3.960 0.000 0.000 0.291 36 G C -0.790 174.087 174.900 -0.039 0.000 1.424 36 G CA -0.012 45.053 45.100 -0.057 0.000 0.786 36 G HN 0.098 nan 8.290 nan 0.000 0.485 37 D N -1.252 119.123 120.400 -0.043 0.000 2.367 37 D HA 0.098 4.738 4.640 0.000 0.000 0.207 37 D C 0.730 177.021 176.300 -0.016 0.000 1.034 37 D CA 0.253 54.240 54.000 -0.022 0.000 0.861 37 D CB 0.612 41.404 40.800 -0.012 0.000 0.943 37 D HN 0.313 nan 8.370 nan 0.000 0.515 38 R N -0.175 120.311 120.500 -0.024 0.000 2.686 38 R HA 0.506 4.846 4.340 0.000 0.000 0.286 38 R C -1.378 174.917 176.300 -0.010 0.000 0.969 38 R CA -0.999 55.095 56.100 -0.011 0.000 0.898 38 R CB 2.249 32.547 30.300 -0.003 0.000 1.183 38 R HN -0.028 nan 8.270 nan 0.000 0.456 39 L N 2.441 123.666 121.223 0.004 0.000 2.260 39 L HA 0.490 4.830 4.340 0.000 0.000 0.289 39 L C -0.436 176.469 176.870 0.057 0.000 1.057 39 L CA 0.025 54.875 54.840 0.017 0.000 0.811 39 L CB 1.225 43.281 42.059 -0.004 0.000 1.184 39 L HN 0.804 nan 8.230 nan 0.000 0.429 40 A N 5.115 127.972 122.820 0.062 0.000 2.366 40 A HA 0.507 4.827 4.320 0.000 0.000 0.272 40 A C -1.000 176.701 177.584 0.194 0.000 1.135 40 A CA -0.170 51.924 52.037 0.095 0.000 0.804 40 A CB -0.064 18.967 19.000 0.050 0.000 1.064 40 A HN 0.611 nan 8.150 nan 0.000 0.499 41 F N 2.419 122.367 119.950 -0.003 0.000 2.562 41 F HA 0.625 5.152 4.527 0.000 0.000 0.319 41 F C -0.297 175.501 175.800 -0.004 0.000 1.154 41 F CA -0.476 57.521 58.000 -0.004 0.000 0.931 41 F CB 1.803 40.800 39.000 -0.004 0.000 1.198 41 F HN 0.532 nan 8.300 nan 0.000 0.444 42 S N 3.755 119.220 115.700 -0.391 0.000 2.595 42 S HA 0.824 5.294 4.470 0.000 0.000 0.281 42 S C -1.204 173.127 174.600 -0.449 0.000 1.117 42 S CA -0.326 57.637 58.200 -0.395 0.000 0.873 42 S CB 1.955 65.061 63.200 -0.157 0.000 1.108 42 S HN 0.885 nan 8.310 nan 0.000 0.477 43 T N 1.670 116.011 114.554 -0.355 0.000 2.900 43 T HA 0.595 4.945 4.350 0.000 0.000 0.303 43 T C -2.337 172.238 174.700 -0.209 0.000 1.142 43 T CA -0.465 61.479 62.100 -0.259 0.000 1.007 43 T CB 1.630 70.331 68.868 -0.278 0.000 1.156 43 T HN 0.615 nan 8.240 nan 0.000 0.490 44 D N 1.310 121.589 120.400 -0.202 0.000 2.803 44 D HA 0.389 5.029 4.640 0.000 0.000 0.218 44 D C -1.095 174.915 176.300 -0.483 0.000 1.245 44 D CA -0.361 53.419 54.000 -0.367 0.000 0.821 44 D CB 2.662 43.200 40.800 -0.436 0.000 1.626 44 D HN 0.483 nan 8.370 nan 0.000 0.487 45 S N 1.216 116.591 115.700 -0.542 0.000 2.565 45 S HA 0.554 5.024 4.470 0.000 0.000 0.290 45 S C -0.973 173.210 174.600 -0.694 0.000 1.150 45 S CA -0.445 57.485 58.200 -0.450 0.000 1.058 45 S CB 0.786 63.822 63.200 -0.273 0.000 1.032 45 S HN 0.250 nan 8.310 nan 0.000 0.510 46 Y N 0.553 120.806 120.300 -0.077 0.000 2.338 46 Y HA 0.456 5.006 4.550 0.000 0.000 0.333 46 Y C 0.546 176.456 175.900 0.017 0.000 0.968 46 Y CA -0.930 57.146 58.100 -0.039 0.000 1.123 46 Y CB 1.400 39.845 38.460 -0.025 0.000 1.165 46 Y HN 0.422 nan 8.280 nan 0.000 0.452 47 V N 1.101 121.082 119.914 0.112 0.000 3.172 47 V HA 0.366 4.486 4.120 0.000 0.000 0.343 47 V C 0.125 176.319 176.094 0.166 0.000 1.429 47 V CA -0.533 61.836 62.300 0.115 0.000 1.149 47 V CB -0.448 31.214 31.823 -0.269 0.000 1.106 47 V HN 0.744 nan 8.190 nan 0.000 0.526 48 I N 2.271 122.943 120.570 0.170 0.000 2.775 48 I HA 0.227 4.397 4.170 0.000 0.000 0.290 48 I C -0.068 176.132 176.117 0.138 0.000 1.203 48 I CA 0.856 62.231 61.300 0.126 0.000 1.433 48 I CB 0.738 38.816 38.000 0.130 0.000 1.354 48 I HN 0.558 nan 8.210 nan 0.000 0.579 49 D N 9.029 129.482 120.400 0.088 0.000 2.593 49 D HA 0.525 5.165 4.640 0.000 0.000 0.251 49 D C -2.626 173.706 176.300 0.053 0.000 1.140 49 D CA -1.690 52.366 54.000 0.093 0.000 0.855 49 D CB 1.770 42.621 40.800 0.085 0.000 1.267 49 D HN 0.152 nan 8.370 nan 0.000 0.532 50 P HA 0.239 nan 4.420 nan 0.000 0.284 50 P C 0.804 178.238 177.300 0.223 0.000 1.292 50 P CA -0.630 62.564 63.100 0.156 0.000 0.800 50 P CB 1.377 33.175 31.700 0.164 0.000 1.188 51 L N -1.626 119.717 121.223 0.200 0.000 2.156 51 L HA 0.057 4.397 4.340 0.000 0.000 0.208 51 L C 0.538 177.318 176.870 -0.150 0.000 1.095 51 L CA 1.387 56.272 54.840 0.074 0.000 0.770 51 L CB -0.380 41.728 42.059 0.082 0.000 0.914 51 L HN 0.232 nan 8.230 nan 0.000 0.439 52 F N -0.400 119.635 119.950 0.142 0.000 2.529 52 F HA 0.464 4.991 4.527 0.000 0.000 0.320 52 F C -0.260 175.595 175.800 0.092 0.000 1.118 52 F CA -1.068 56.918 58.000 -0.023 0.000 0.915 52 F CB 1.790 40.764 39.000 -0.043 0.000 1.161 52 F HN -0.206 nan 8.300 nan 0.000 0.445 53 F N 0.923 120.975 119.950 0.170 0.000 2.645 53 F HA 0.750 5.277 4.527 0.000 0.000 0.310 53 F C -3.161 172.689 175.800 0.085 0.000 1.102 53 F CA -3.546 54.507 58.000 0.088 0.000 0.952 53 F CB 0.476 39.487 39.000 0.020 0.000 1.326 53 F HN 0.077 nan 8.300 nan 0.000 0.456 54 P HA 0.255 nan 4.420 nan 0.000 0.258 54 P C 0.710 178.127 177.300 0.196 0.000 1.187 54 P CA 1.663 64.850 63.100 0.146 0.000 0.767 54 P CB 0.378 32.151 31.700 0.121 0.000 0.770 55 G N 1.975 110.825 108.800 0.084 0.000 2.201 55 G HA2 0.087 4.047 3.960 0.000 0.000 0.212 55 G HA3 0.087 4.047 3.960 0.000 0.000 0.212 55 G C 0.324 175.229 174.900 0.008 0.000 0.994 55 G CA -0.135 45.025 45.100 0.101 0.000 0.644 55 G HN 0.970 nan 8.290 nan 0.000 0.508 56 G N -0.436 108.167 108.800 -0.329 0.000 2.360 56 G HA2 0.686 4.646 3.960 0.000 0.000 0.276 56 G HA3 0.686 4.646 3.960 0.000 0.000 0.276 56 G C -1.091 173.026 174.900 -1.305 0.000 1.256 56 G CA 0.511 45.258 45.100 -0.588 0.000 0.890 56 G HN 1.870 nan 8.290 nan 0.000 0.486 57 N N -2.181 115.926 118.700 -0.988 0.000 3.116 57 N HA 0.396 5.136 4.740 0.000 0.000 0.244 57 N C 0.781 176.134 175.510 -0.261 0.000 1.485 57 N CA -0.307 52.218 53.050 -0.874 0.000 0.884 57 N CB 1.098 38.916 38.487 -1.116 0.000 1.415 57 N HN 0.718 nan 8.380 nan 0.000 0.524 58 I N -0.337 120.128 120.570 -0.176 0.000 2.315 58 I HA -0.146 4.024 4.170 0.000 0.000 0.251 58 I C 1.769 177.817 176.117 -0.115 0.000 1.125 58 I CA 2.149 63.429 61.300 -0.034 0.000 1.392 58 I CB -0.467 37.544 38.000 0.019 0.000 1.065 58 I HN 0.816 nan 8.210 nan 0.000 0.424 59 G N 0.271 108.992 108.800 -0.132 0.000 2.414 59 G HA2 -0.286 3.674 3.960 0.000 0.000 0.215 59 G HA3 -0.286 3.674 3.960 0.000 0.000 0.215 59 G C 1.682 176.538 174.900 -0.073 0.000 1.188 59 G CA 0.823 45.901 45.100 -0.035 0.000 0.783 59 G HN 0.340 nan 8.290 nan 0.000 0.537 60 K N -0.337 120.010 120.400 -0.090 0.000 2.063 60 K HA -0.070 4.250 4.320 0.000 0.000 0.208 60 K C 2.441 178.968 176.600 -0.122 0.000 1.048 60 K CA 1.236 57.478 56.287 -0.075 0.000 0.928 60 K CB -0.295 32.164 32.500 -0.069 0.000 0.713 60 K HN 0.219 nan 8.250 nan 0.000 0.442 61 L N 1.066 122.206 121.223 -0.139 0.000 2.042 61 L HA -0.146 4.194 4.340 0.000 0.000 0.210 61 L C 2.194 178.717 176.870 -0.579 0.000 1.076 61 L CA 2.207 56.921 54.840 -0.210 0.000 0.749 61 L CB -0.837 41.177 42.059 -0.075 0.000 0.893 61 L HN 0.251 nan 8.230 nan 0.000 0.432 62 A N -0.599 121.769 122.820 -0.754 0.000 1.972 62 A HA -0.148 4.172 4.320 0.000 0.000 0.219 62 A C 2.120 179.416 177.584 -0.481 0.000 1.169 62 A CA 1.802 53.187 52.037 -1.088 0.000 0.635 62 A CB -0.684 17.955 19.000 -0.602 0.000 0.810 62 A HN 0.469 nan 8.150 nan 0.000 0.446 63 I N -0.403 120.007 120.570 -0.266 0.000 2.277 63 I HA -0.180 3.990 4.170 0.000 0.000 0.243 63 I C 2.574 178.631 176.117 -0.100 0.000 1.094 63 I CA 0.887 62.105 61.300 -0.135 0.000 1.393 63 I CB -1.784 36.170 38.000 -0.076 0.000 1.078 63 I HN 0.352 nan 8.210 nan 0.000 0.417 64 C N 1.267 120.503 119.300 -0.106 0.000 2.432 64 C HA -0.082 4.378 4.460 0.000 0.000 0.277 64 C C 3.061 178.035 174.990 -0.027 0.000 1.249 64 C CA 0.995 59.980 59.018 -0.055 0.000 1.725 64 C CB -1.760 25.953 27.740 -0.045 0.000 2.028 64 C HN 0.638 nan 8.230 nan 0.000 0.477 65 G N 0.167 108.955 108.800 -0.020 0.000 2.446 65 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 65 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 65 G C 1.694 176.657 174.900 0.106 0.000 1.168 65 G CA 1.761 46.924 45.100 0.105 0.000 0.771 65 G HN 0.511 nan 8.290 nan 0.000 0.551 66 T N 1.526 116.154 114.554 0.122 0.000 2.812 66 T HA 0.117 4.467 4.350 0.000 0.000 0.264 66 T C 2.839 177.548 174.700 0.015 0.000 1.042 66 T CA 1.359 63.497 62.100 0.064 0.000 1.140 66 T CB -0.384 68.524 68.868 0.067 0.000 0.870 66 T HN 0.367 nan 8.240 nan 0.000 0.445 67 A N 2.728 125.548 122.820 -0.000 0.000 1.892 67 A HA -0.214 4.106 4.320 0.000 0.000 0.218 67 A C 2.228 179.813 177.584 0.001 0.000 1.188 67 A CA 1.781 53.812 52.037 -0.010 0.000 0.631 67 A CB -0.710 18.278 19.000 -0.020 0.000 0.822 67 A HN 0.405 nan 8.150 nan 0.000 0.447 68 N N 0.429 119.133 118.700 0.007 0.000 2.120 68 N HA -0.119 4.621 4.740 0.000 0.000 0.188 68 N C 1.160 176.682 175.510 0.020 0.000 1.024 68 N CA 1.455 54.513 53.050 0.013 0.000 0.852 68 N CB -0.561 37.931 38.487 0.009 0.000 1.003 68 N HN 0.428 nan 8.380 nan 0.000 0.424 69 D N 0.378 120.786 120.400 0.014 0.000 2.149 69 D HA -0.083 4.557 4.640 0.000 0.000 0.198 69 D C 1.984 178.294 176.300 0.017 0.000 0.990 69 D CA 0.503 54.508 54.000 0.009 0.000 0.839 69 D CB -0.057 40.734 40.800 -0.015 0.000 0.948 69 D HN 0.036 nan 8.370 nan 0.000 0.460 70 V N 1.011 120.934 119.914 0.014 0.000 2.283 70 V HA -0.146 3.974 4.120 0.000 0.000 0.243 70 V C 2.475 178.589 176.094 0.034 0.000 1.039 70 V CA 1.672 63.985 62.300 0.021 0.000 1.016 70 V CB -0.725 31.104 31.823 0.011 0.000 0.650 70 V HN 0.172 nan 8.190 nan 0.000 0.449 71 A N -0.583 122.256 122.820 0.032 0.000 2.019 71 A HA -0.142 4.178 4.320 0.000 0.000 0.219 71 A C 2.314 179.966 177.584 0.113 0.000 1.164 71 A CA 1.596 53.663 52.037 0.049 0.000 0.644 71 A CB -0.614 18.405 19.000 0.031 0.000 0.805 71 A HN 0.322 nan 8.150 nan 0.000 0.449 72 V N 0.957 120.938 119.914 0.112 0.000 2.867 72 V HA -0.188 3.932 4.120 0.000 0.000 0.260 72 V C 2.787 179.049 176.094 0.280 0.000 1.099 72 V CA 2.114 64.512 62.300 0.163 0.000 1.122 72 V CB -0.474 31.408 31.823 0.098 0.000 0.708 72 V HN 0.848 nan 8.190 nan 0.000 0.490 73 S N -0.811 115.006 115.700 0.196 0.000 2.496 73 S HA 0.200 4.670 4.470 0.000 0.000 0.224 73 S C 1.662 176.281 174.600 0.032 0.000 0.996 73 S CA 1.043 59.338 58.200 0.159 0.000 0.927 73 S CB 0.670 63.904 63.200 0.056 0.000 0.774 73 S HN 0.990 nan 8.310 nan 0.000 0.524 74 G N 0.689 109.513 108.800 0.041 0.000 2.278 74 G HA2 -0.015 3.945 3.960 0.000 0.000 0.210 74 G HA3 -0.015 3.945 3.960 0.000 0.000 0.210 74 G C 0.285 175.106 174.900 -0.131 0.000 1.000 74 G CA -0.151 44.813 45.100 -0.226 0.000 0.635 74 G HN 1.209 nan 8.290 nan 0.000 0.495 75 A N 0.358 123.132 122.820 -0.078 0.000 2.445 75 A HA 0.637 4.957 4.320 0.000 0.000 0.242 75 A C 0.432 177.988 177.584 -0.047 0.000 1.075 75 A CA 0.265 52.263 52.037 -0.066 0.000 0.777 75 A CB 0.170 19.144 19.000 -0.044 0.000 1.013 75 A HN 0.788 nan 8.150 nan 0.000 0.493 76 I N 3.377 123.909 120.570 -0.064 0.000 2.337 76 I HA 0.204 4.374 4.170 0.000 0.000 0.291 76 I C -2.007 174.054 176.117 -0.094 0.000 1.046 76 I CA -1.762 59.498 61.300 -0.067 0.000 1.324 76 I CB 1.334 39.290 38.000 -0.072 0.000 1.409 76 I HN 0.411 nan 8.210 nan 0.000 0.494 77 P HA 0.112 nan 4.420 nan 0.000 0.265 77 P C -0.131 177.055 177.300 -0.191 0.000 1.193 77 P CA 0.040 63.077 63.100 -0.105 0.000 0.765 77 P CB 0.975 32.635 31.700 -0.066 0.000 0.823 78 R N 2.168 122.482 120.500 -0.311 0.000 2.493 78 R HA 0.283 4.623 4.340 0.000 0.000 0.177 78 R C -0.291 175.566 176.300 -0.738 0.000 0.861 78 R CA 0.468 56.179 56.100 -0.648 0.000 1.083 78 R CB 0.503 30.233 30.300 -0.950 0.000 1.328 78 R HN 0.442 nan 8.270 nan 0.000 0.615 79 Y N 0.599 120.791 120.300 -0.179 0.000 2.406 79 Y HA 0.519 5.069 4.550 0.000 0.000 0.340 79 Y C -0.759 175.061 175.900 -0.132 0.000 0.975 79 Y CA -1.156 56.807 58.100 -0.229 0.000 1.056 79 Y CB 2.123 40.404 38.460 -0.297 0.000 1.210 79 Y HN -0.164 nan 8.280 nan 0.000 0.448 80 L N 3.128 124.368 121.223 0.027 0.000 2.362 80 L HA 0.576 4.916 4.340 0.000 0.000 0.271 80 L C -0.200 176.655 176.870 -0.024 0.000 1.002 80 L CA -0.521 54.314 54.840 -0.009 0.000 0.818 80 L CB 2.385 44.407 42.059 -0.062 0.000 1.298 80 L HN 0.818 nan 8.230 nan 0.000 0.420 81 S N 1.449 117.147 115.700 -0.004 0.000 2.681 81 S HA 0.654 5.124 4.470 0.000 0.000 0.299 81 S C -0.631 173.947 174.600 -0.037 0.000 1.113 81 S CA -0.670 57.524 58.200 -0.010 0.000 1.013 81 S CB 2.135 65.352 63.200 0.028 0.000 1.076 81 S HN 0.748 nan 8.310 nan 0.000 0.534 82 C N 1.652 120.932 119.300 -0.033 0.000 2.817 82 C HA 0.760 5.221 4.460 0.000 0.000 0.385 82 C C -0.011 174.970 174.990 -0.016 0.000 1.050 82 C CA 0.146 59.130 59.018 -0.056 0.000 1.245 82 C CB 0.059 27.751 27.740 -0.080 0.000 1.706 82 C HN 1.280 nan 8.230 nan 0.000 0.488 83 G N 4.487 113.242 108.800 -0.075 0.000 2.422 83 G HA2 0.683 4.643 3.960 0.000 0.000 0.317 83 G HA3 0.683 4.643 3.960 0.000 0.000 0.317 83 G C -1.171 173.665 174.900 -0.105 0.000 1.210 83 G CA -0.227 44.855 45.100 -0.029 0.000 0.930 83 G HN 0.603 nan 8.290 nan 0.000 0.468 84 F N 1.393 121.313 119.950 -0.050 0.000 2.421 84 F HA 0.554 5.081 4.527 0.000 0.000 0.337 84 F C 0.551 176.376 175.800 0.042 0.000 1.105 84 F CA -0.638 57.373 58.000 0.018 0.000 1.049 84 F CB 2.104 41.096 39.000 -0.014 0.000 1.139 84 F HN 0.154 nan 8.300 nan 0.000 0.479 85 I N 5.093 125.803 120.570 0.235 0.000 2.411 85 I HA 0.272 4.442 4.170 0.000 0.000 0.284 85 I C -1.258 174.917 176.117 0.098 0.000 1.012 85 I CA -0.669 60.730 61.300 0.165 0.000 1.119 85 I CB 1.243 39.359 38.000 0.193 0.000 1.261 85 I HN 0.241 nan 8.210 nan 0.000 0.448 86 L N 6.127 127.408 121.223 0.096 0.000 2.317 86 L HA 0.373 4.713 4.340 0.000 0.000 0.281 86 L C 0.310 177.175 176.870 -0.007 0.000 1.024 86 L CA -0.298 54.576 54.840 0.058 0.000 0.810 86 L CB 1.446 43.571 42.059 0.109 0.000 1.240 86 L HN 0.513 nan 8.230 nan 0.000 0.427 87 E N 3.267 123.436 120.200 -0.052 0.000 2.259 87 E HA 0.061 4.411 4.350 0.000 0.000 0.281 87 E C -0.454 176.140 176.600 -0.009 0.000 1.037 87 E CA -0.605 55.768 56.400 -0.045 0.000 0.854 87 E CB 0.667 30.322 29.700 -0.075 0.000 1.051 87 E HN 0.416 nan 8.360 nan 0.000 0.409 88 E N 2.558 122.759 120.200 0.001 0.000 2.765 88 E HA -0.123 4.227 4.350 0.000 0.000 0.256 88 E C 0.648 177.251 176.600 0.004 0.000 0.935 88 E CA 1.537 57.942 56.400 0.008 0.000 0.954 88 E CB 0.468 30.173 29.700 0.009 0.000 0.908 88 E HN 0.939 nan 8.360 nan 0.000 0.500 89 G N 3.128 111.932 108.800 0.006 0.000 2.143 89 G HA2 -0.310 3.650 3.960 0.000 0.000 0.248 89 G HA3 -0.310 3.650 3.960 0.000 0.000 0.248 89 G C 0.207 175.109 174.900 0.004 0.000 0.991 89 G CA 0.382 45.484 45.100 0.003 0.000 0.689 89 G HN 0.473 nan 8.290 nan 0.000 0.522 90 L N 1.815 123.042 121.223 0.006 0.000 2.513 90 L HA 0.544 4.884 4.340 0.000 0.000 0.272 90 L C -1.432 175.443 176.870 0.009 0.000 1.187 90 L CA -1.204 53.643 54.840 0.012 0.000 0.895 90 L CB 0.127 42.198 42.059 0.020 0.000 1.147 90 L HN -0.001 nan 8.230 nan 0.000 0.483 91 P HA 0.045 nan 4.420 nan 0.000 0.264 91 P C 0.695 177.991 177.300 -0.006 0.000 1.193 91 P CA -0.221 62.879 63.100 -0.000 0.000 0.763 91 P CB 0.535 32.236 31.700 0.001 0.000 0.810 92 M N 2.422 122.008 119.600 -0.023 0.000 2.082 92 M HA -0.178 4.302 4.480 0.000 0.000 0.258 92 M C 1.864 178.137 176.300 -0.045 0.000 1.069 92 M CA 1.876 57.151 55.300 -0.043 0.000 1.102 92 M CB -1.172 31.396 32.600 -0.053 0.000 1.336 92 M HN 0.495 nan 8.290 nan 0.000 0.404 93 E N -1.136 119.041 120.200 -0.038 0.000 2.130 93 E HA -0.184 4.166 4.350 0.000 0.000 0.196 93 E C 1.703 178.290 176.600 -0.021 0.000 0.998 93 E CA 1.995 58.370 56.400 -0.043 0.000 0.806 93 E CB -1.085 28.585 29.700 -0.051 0.000 0.738 93 E HN 0.438 nan 8.360 nan 0.000 0.459 94 T N 2.439 117.001 114.554 0.012 0.000 2.701 94 T HA -0.045 4.306 4.350 0.000 0.000 0.263 94 T C 2.009 176.789 174.700 0.134 0.000 1.040 94 T CA 0.862 63.020 62.100 0.097 0.000 1.147 94 T CB -0.327 68.613 68.868 0.120 0.000 0.865 94 T HN 0.090 nan 8.240 nan 0.000 0.426 95 L N 0.687 121.945 121.223 0.058 0.000 2.012 95 L HA -0.181 4.159 4.340 0.000 0.000 0.210 95 L C 2.671 179.516 176.870 -0.040 0.000 1.073 95 L CA 1.771 56.619 54.840 0.014 0.000 0.748 95 L CB -0.354 41.666 42.059 -0.066 0.000 0.891 95 L HN 0.257 nan 8.230 nan 0.000 0.431 96 K N -0.641 119.717 120.400 -0.071 0.000 2.057 96 K HA -0.188 4.132 4.320 0.000 0.000 0.207 96 K C 2.021 178.606 176.600 -0.024 0.000 1.049 96 K CA 1.405 57.631 56.287 -0.101 0.000 0.931 96 K CB -0.094 32.347 32.500 -0.098 0.000 0.714 96 K HN 0.413 nan 8.250 nan 0.000 0.440 97 A N 0.317 123.168 122.820 0.052 0.000 1.902 97 A HA -0.115 4.205 4.320 0.000 0.000 0.217 97 A C 2.228 179.959 177.584 0.246 0.000 1.181 97 A CA 1.558 53.677 52.037 0.137 0.000 0.623 97 A CB -0.632 18.440 19.000 0.120 0.000 0.818 97 A HN 0.147 nan 8.150 nan 0.000 0.443 98 V N -0.414 119.663 119.914 0.272 0.000 2.261 98 V HA -0.234 3.886 4.120 0.000 0.000 0.246 98 V C 2.587 178.787 176.094 0.176 0.000 1.047 98 V CA 2.066 64.479 62.300 0.188 0.000 1.015 98 V CB -0.770 31.161 31.823 0.180 0.000 0.642 98 V HN 0.366 nan 8.190 nan 0.000 0.446 99 V N -0.365 119.616 119.914 0.112 0.000 2.407 99 V HA -0.276 3.844 4.120 0.000 0.000 0.248 99 V C 2.569 178.697 176.094 0.056 0.000 1.055 99 V CA 2.579 64.920 62.300 0.068 0.000 1.049 99 V CB -0.929 30.715 31.823 -0.297 0.000 0.662 99 V HN 0.613 nan 8.190 nan 0.000 0.455 100 T N -0.855 113.707 114.554 0.013 0.000 2.684 100 T HA -0.222 4.128 4.350 0.000 0.000 0.267 100 T C 2.174 176.927 174.700 0.088 0.000 1.036 100 T CA 2.010 64.126 62.100 0.026 0.000 1.148 100 T CB -0.301 68.572 68.868 0.009 0.000 0.863 100 T HN 0.481 nan 8.240 nan 0.000 0.436 101 S N 0.274 116.039 115.700 0.107 0.000 2.368 101 S HA -0.067 4.403 4.470 0.000 0.000 0.225 101 S C 2.138 176.806 174.600 0.113 0.000 1.030 101 S CA 1.180 59.439 58.200 0.097 0.000 0.999 101 S CB -0.378 62.871 63.200 0.081 0.000 0.844 101 S HN 0.376 nan 8.310 nan 0.000 0.459 102 M N 0.741 120.447 119.600 0.177 0.000 2.082 102 M HA -0.175 4.305 4.480 0.000 0.000 0.258 102 M C 2.456 178.914 176.300 0.263 0.000 1.071 102 M CA 1.866 57.303 55.300 0.230 0.000 1.103 102 M CB -0.683 32.173 32.600 0.427 0.000 1.307 102 M HN 0.493 nan 8.290 nan 0.000 0.409 103 A N 0.290 123.349 122.820 0.399 0.000 1.908 103 A HA -0.245 4.075 4.320 0.000 0.000 0.218 103 A C 1.827 179.533 177.584 0.204 0.000 1.181 103 A CA 2.254 54.528 52.037 0.395 0.000 0.627 103 A CB -0.833 18.361 19.000 0.324 0.000 0.818 103 A HN 0.624 nan 8.150 nan 0.000 0.445 104 E N -0.158 120.127 120.200 0.143 0.000 2.072 104 E HA -0.128 4.222 4.350 0.000 0.000 0.191 104 E C 1.761 178.408 176.600 0.077 0.000 0.985 104 E CA 2.206 58.662 56.400 0.093 0.000 0.801 104 E CB -0.895 28.847 29.700 0.070 0.000 0.750 104 E HN 0.440 nan 8.360 nan 0.000 0.452 105 T N 0.392 114.990 114.554 0.072 0.000 2.737 105 T HA -0.042 4.308 4.350 0.000 0.000 0.265 105 T C 1.939 176.662 174.700 0.039 0.000 1.038 105 T CA 1.538 63.664 62.100 0.044 0.000 1.144 105 T CB -0.624 68.259 68.868 0.024 0.000 0.866 105 T HN 0.401 nan 8.240 nan 0.000 0.434 106 A N 1.703 124.552 122.820 0.049 0.000 1.883 106 A HA -0.143 4.177 4.320 0.000 0.000 0.217 106 A C 2.316 179.928 177.584 0.047 0.000 1.186 106 A CA 1.955 54.010 52.037 0.030 0.000 0.624 106 A CB -0.633 18.379 19.000 0.021 0.000 0.822 106 A HN 0.398 nan 8.150 nan 0.000 0.444 107 R N -0.862 119.684 120.500 0.077 0.000 2.073 107 R HA -0.118 4.222 4.340 0.000 0.000 0.234 107 R C 2.177 178.511 176.300 0.057 0.000 1.134 107 R CA 2.117 58.264 56.100 0.079 0.000 0.952 107 R CB -0.575 29.781 30.300 0.093 0.000 0.850 107 R HN 0.533 nan 8.270 nan 0.000 0.433 108 T N -0.145 114.439 114.554 0.050 0.000 2.833 108 T HA -0.073 4.278 4.350 0.000 0.000 0.269 108 T C 1.573 176.293 174.700 0.033 0.000 1.054 108 T CA 1.213 63.337 62.100 0.041 0.000 1.135 108 T CB -0.086 68.805 68.868 0.039 0.000 0.869 108 T HN 0.390 nan 8.240 nan 0.000 0.466 109 A N 0.399 123.234 122.820 0.025 0.000 2.251 109 A HA 0.550 4.870 4.320 0.000 0.000 0.209 109 A C 1.827 179.410 177.584 -0.001 0.000 1.187 109 A CA 0.584 52.627 52.037 0.011 0.000 0.823 109 A CB -0.615 18.384 19.000 -0.000 0.000 0.846 109 A HN 0.724 nan 8.150 nan 0.000 0.486 110 G N -0.512 108.294 108.800 0.010 0.000 2.182 110 G HA2 -0.212 3.748 3.960 0.000 0.000 0.248 110 G HA3 -0.212 3.748 3.960 0.000 0.000 0.248 110 G C -0.073 174.809 174.900 -0.031 0.000 1.042 110 G CA 0.392 45.494 45.100 0.004 0.000 0.775 110 G HN 0.491 nan 8.290 nan 0.000 0.501 111 I N 0.638 121.193 120.570 -0.025 0.000 2.404 111 I HA 0.635 4.805 4.170 0.000 0.000 0.293 111 I C 0.630 176.736 176.117 -0.018 0.000 0.992 111 I CA -0.762 60.500 61.300 -0.064 0.000 1.149 111 I CB 1.966 39.929 38.000 -0.063 0.000 1.315 111 I HN 0.261 nan 8.210 nan 0.000 0.446 112 A N 7.288 130.084 122.820 -0.039 0.000 2.290 112 A HA 0.666 4.986 4.320 0.000 0.000 0.310 112 A C -0.337 177.244 177.584 -0.004 0.000 1.202 112 A CA -0.470 51.590 52.037 0.039 0.000 0.837 112 A CB 0.279 19.307 19.000 0.047 0.000 1.139 112 A HN 0.701 nan 8.150 nan 0.000 0.509 113 I N 3.896 124.459 120.570 -0.013 0.000 2.294 113 I HA 0.090 4.260 4.170 0.000 0.000 0.295 113 I C 1.257 177.386 176.117 0.019 0.000 1.098 113 I CA -0.132 61.110 61.300 -0.098 0.000 1.277 113 I CB 1.079 38.839 38.000 -0.401 0.000 1.434 113 I HN 0.604 nan 8.210 nan 0.000 0.498 114 V N 1.446 121.360 119.914 0.000 0.000 3.354 114 V HA 0.232 4.352 4.120 0.000 0.000 0.258 114 V C 0.671 176.801 176.094 0.061 0.000 1.159 114 V CA 0.567 62.890 62.300 0.038 0.000 1.125 114 V CB 0.193 31.915 31.823 -0.169 0.000 0.774 114 V HN 0.735 nan 8.190 nan 0.000 0.464 115 T N -1.332 113.243 114.554 0.035 0.000 2.830 115 T HA 0.698 5.048 4.350 0.000 0.000 0.322 115 T C -0.555 174.170 174.700 0.041 0.000 1.501 115 T CA 0.234 62.362 62.100 0.048 0.000 1.036 115 T CB 1.491 70.374 68.868 0.026 0.000 1.379 115 T HN 0.902 nan 8.240 nan 0.000 0.493 116 G N 1.147 109.978 108.800 0.051 0.000 2.600 116 G HA2 0.621 4.581 3.960 0.000 0.000 0.293 116 G HA3 0.621 4.581 3.960 0.000 0.000 0.293 116 G C -2.161 172.750 174.900 0.019 0.000 1.408 116 G CA -0.404 44.721 45.100 0.042 0.000 0.782 116 G HN 0.789 nan 8.290 nan 0.000 0.482 117 D N -1.936 118.463 120.400 -0.002 0.000 2.623 117 D HA 0.696 5.336 4.640 0.000 0.000 0.241 117 D C -1.164 175.110 176.300 -0.042 0.000 1.241 117 D CA -0.108 53.885 54.000 -0.012 0.000 0.788 117 D CB 2.370 43.179 40.800 0.014 0.000 1.413 117 D HN 0.368 nan 8.370 nan 0.000 0.429 118 T N 2.259 116.791 114.554 -0.037 0.000 3.011 118 T HA 0.473 4.823 4.350 0.000 0.000 0.303 118 T C -1.226 173.498 174.700 0.040 0.000 0.997 118 T CA -0.840 61.247 62.100 -0.022 0.000 1.007 118 T CB 1.186 69.984 68.868 -0.116 0.000 1.017 118 T HN 0.118 nan 8.240 nan 0.000 0.443 119 K N 2.462 122.907 120.400 0.075 0.000 2.324 119 K HA 0.701 5.021 4.320 0.000 0.000 0.253 119 K C -0.947 175.700 176.600 0.079 0.000 0.932 119 K CA -0.735 55.594 56.287 0.070 0.000 0.799 119 K CB 2.813 35.353 32.500 0.066 0.000 1.154 119 K HN 0.336 nan 8.250 nan 0.000 0.425 120 V N 2.638 122.590 119.914 0.063 0.000 2.483 120 V HA 0.445 4.565 4.120 0.000 0.000 0.295 120 V C 0.043 176.162 176.094 0.042 0.000 1.035 120 V CA -0.885 61.448 62.300 0.054 0.000 0.896 120 V CB 1.797 33.650 31.823 0.049 0.000 0.986 120 V HN 0.597 nan 8.190 nan 0.000 0.447 121 V N 2.261 122.195 119.914 0.033 0.000 3.046 121 V HA 0.683 4.803 4.120 0.000 0.000 0.316 121 V C -0.223 175.882 176.094 0.019 0.000 1.104 121 V CA -0.886 61.431 62.300 0.028 0.000 1.006 121 V CB 1.931 33.774 31.823 0.034 0.000 1.058 121 V HN 0.878 nan 8.190 nan 0.000 0.440 122 Q N 1.299 121.111 119.800 0.019 0.000 2.492 122 Q HA 0.302 4.642 4.340 0.000 0.000 0.238 122 Q C -0.256 175.750 176.000 0.010 0.000 1.045 122 Q CA -0.428 55.384 55.803 0.015 0.000 0.934 122 Q CB 0.548 29.296 28.738 0.017 0.000 1.276 122 Q HN 0.753 nan 8.270 nan 0.000 0.521 123 R N -0.172 120.333 120.500 0.008 0.000 2.537 123 R HA 0.144 4.484 4.340 0.000 0.000 0.281 123 R C 1.043 177.349 176.300 0.011 0.000 0.988 123 R CA 1.267 57.371 56.100 0.006 0.000 1.077 123 R CB -0.360 29.944 30.300 0.007 0.000 0.932 123 R HN 1.051 nan 8.270 nan 0.000 0.409 124 G N 1.423 110.229 108.800 0.011 0.000 2.268 124 G HA2 -0.392 3.569 3.960 0.000 0.000 0.240 124 G HA3 -0.392 3.569 3.960 0.000 0.000 0.240 124 G C 0.852 175.769 174.900 0.029 0.000 1.010 124 G CA 0.235 45.346 45.100 0.020 0.000 0.618 124 G HN 0.695 nan 8.290 nan 0.000 0.516 125 A N -0.051 122.785 122.820 0.026 0.000 2.123 125 A HA 0.779 5.099 4.320 0.000 0.000 0.214 125 A C 1.317 178.937 177.584 0.059 0.000 1.152 125 A CA 1.993 54.056 52.037 0.043 0.000 0.728 125 A CB -0.149 18.874 19.000 0.038 0.000 0.814 125 A HN 2.248 nan 8.150 nan 0.000 0.464 126 A N -0.843 121.982 122.820 0.009 0.000 2.587 126 A HA 0.541 4.861 4.320 0.000 0.000 0.293 126 A C -1.697 175.809 177.584 -0.131 0.000 1.087 126 A CA -0.460 51.540 52.037 -0.061 0.000 0.692 126 A CB 0.800 19.654 19.000 -0.244 0.000 1.291 126 A HN -0.010 nan 8.150 nan 0.000 0.407 127 D N 1.113 121.410 120.400 -0.173 0.000 2.494 127 D HA 0.389 5.029 4.640 0.000 0.000 0.217 127 D C 0.762 176.924 176.300 -0.230 0.000 1.153 127 D CA 0.542 54.486 54.000 -0.094 0.000 0.954 127 D CB -0.522 40.331 40.800 0.088 0.000 1.034 127 D HN 0.586 nan 8.370 nan 0.000 0.518 128 K N 0.623 120.920 120.400 -0.171 0.000 10.883 128 K HA -0.251 4.069 4.320 0.000 0.000 0.526 128 K C -0.039 176.456 176.600 -0.174 0.000 0.382 128 K CA 1.171 57.390 56.287 -0.114 0.000 1.943 128 K CB -0.923 31.563 32.500 -0.024 0.000 0.766 128 K HN 0.416 nan 8.250 nan 0.000 1.214 129 L N 0.562 121.624 121.223 -0.268 0.000 2.588 129 L HA 0.475 4.815 4.340 0.000 0.000 0.263 129 L C -1.664 175.108 176.870 -0.163 0.000 0.935 129 L CA -0.766 53.981 54.840 -0.156 0.000 0.891 129 L CB 1.350 43.455 42.059 0.076 0.000 1.318 129 L HN 0.095 nan 8.230 nan 0.000 0.409 130 F N 4.416 124.426 119.950 0.101 0.000 2.546 130 F HA 0.652 5.179 4.527 0.000 0.000 0.320 130 F C 0.061 175.855 175.800 -0.010 0.000 1.076 130 F CA -1.073 56.958 58.000 0.052 0.000 0.928 130 F CB 1.889 40.908 39.000 0.032 0.000 1.189 130 F HN 0.106 nan 8.300 nan 0.000 0.465 131 I N 2.317 122.980 120.570 0.155 0.000 2.498 131 I HA 0.324 4.494 4.170 0.000 0.000 0.290 131 I C -0.671 175.461 176.117 0.025 0.000 1.032 131 I CA -0.718 60.519 61.300 -0.104 0.000 1.073 131 I CB 2.018 39.854 38.000 -0.275 0.000 1.251 131 I HN 0.515 nan 8.210 nan 0.000 0.426 132 N N 4.159 122.822 118.700 -0.062 0.000 2.372 132 N HA 0.467 5.208 4.740 0.000 0.000 0.291 132 N C -1.112 174.382 175.510 -0.027 0.000 1.024 132 N CA -0.132 52.904 53.050 -0.023 0.000 0.873 132 N CB 2.052 40.508 38.487 -0.052 0.000 1.206 132 N HN 0.750 nan 8.380 nan 0.000 0.486 133 T N 0.043 114.631 114.554 0.057 0.000 2.887 133 T HA 0.850 5.201 4.350 0.000 0.000 0.288 133 T C -0.636 174.064 174.700 0.000 0.000 1.021 133 T CA -0.846 61.267 62.100 0.021 0.000 1.000 133 T CB 1.819 70.708 68.868 0.034 0.000 1.034 133 T HN 0.515 nan 8.240 nan 0.000 0.467 134 A N 0.849 123.664 122.820 -0.009 0.000 2.414 134 A HA 1.002 5.322 4.320 0.000 0.000 0.306 134 A C -0.046 177.565 177.584 0.045 0.000 1.054 134 A CA -0.566 51.456 52.037 -0.024 0.000 0.724 134 A CB 1.665 20.674 19.000 0.015 0.000 1.267 134 A HN 1.540 nan 8.150 nan 0.000 0.418 135 G N 0.271 109.103 108.800 0.054 0.000 2.690 135 G HA2 0.754 4.714 3.960 0.000 0.000 0.291 135 G HA3 0.754 4.714 3.960 0.000 0.000 0.291 135 G C -0.840 174.173 174.900 0.189 0.000 1.403 135 G CA -0.231 44.928 45.100 0.099 0.000 0.864 135 G HN 1.573 nan 8.290 nan 0.000 0.480 136 M N -0.087 119.601 119.600 0.146 0.000 2.520 136 M HA 0.870 5.350 4.480 0.000 0.000 0.283 136 M C -0.574 175.745 176.300 0.032 0.000 1.237 136 M CA -0.803 54.586 55.300 0.148 0.000 0.885 136 M CB 2.293 35.001 32.600 0.178 0.000 1.727 136 M HN 1.337 nan 8.290 nan 0.000 0.468 137 G N 0.595 109.405 108.800 0.017 0.000 2.646 137 G HA2 0.749 4.709 3.960 0.000 0.000 0.291 137 G HA3 0.749 4.709 3.960 0.000 0.000 0.291 137 G C -2.094 172.790 174.900 -0.026 0.000 1.445 137 G CA -0.499 44.574 45.100 -0.045 0.000 0.814 137 G HN 1.056 nan 8.290 nan 0.000 0.495 138 A N 0.350 123.142 122.820 -0.047 0.000 2.301 138 A HA 0.709 5.029 4.320 0.000 0.000 0.298 138 A C 0.092 177.636 177.584 -0.068 0.000 1.185 138 A CA -0.486 51.526 52.037 -0.043 0.000 0.830 138 A CB 0.135 19.112 19.000 -0.038 0.000 1.112 138 A HN 0.614 nan 8.150 nan 0.000 0.508 139 I N 4.160 124.685 120.570 -0.075 0.000 2.337 139 I HA 0.206 4.376 4.170 0.000 0.000 0.291 139 I C -2.120 173.903 176.117 -0.157 0.000 1.046 139 I CA -1.913 59.312 61.300 -0.126 0.000 1.324 139 I CB 1.210 39.136 38.000 -0.123 0.000 1.409 139 I HN 0.404 nan 8.210 nan 0.000 0.494 140 P HA -0.024 nan 4.420 nan 0.000 0.264 140 P C 0.810 177.965 177.300 -0.242 0.000 1.183 140 P CA 0.290 63.275 63.100 -0.190 0.000 0.763 140 P CB 0.465 32.040 31.700 -0.209 0.000 0.807 141 T N 1.374 115.822 114.554 -0.177 0.000 2.737 141 T HA -0.179 4.171 4.350 0.000 0.000 0.269 141 T C 1.253 175.776 174.700 -0.296 0.000 1.040 141 T CA 1.996 63.995 62.100 -0.170 0.000 1.142 141 T CB -0.724 68.102 68.868 -0.071 0.000 0.861 141 T HN 0.613 nan 8.240 nan 0.000 0.456 142 N N 1.022 119.557 118.700 -0.275 0.000 2.398 142 N HA 0.053 4.793 4.740 0.000 0.000 0.188 142 N C 0.044 175.291 175.510 -0.437 0.000 1.122 142 N CA 0.033 52.922 53.050 -0.268 0.000 0.866 142 N CB -0.474 37.940 38.487 -0.123 0.000 0.970 142 N HN 0.383 nan 8.380 nan 0.000 0.462 143 I N 1.689 121.868 120.570 -0.653 0.000 2.307 143 I HA 0.129 4.299 4.170 0.000 0.000 0.289 143 I C -0.330 175.254 176.117 -0.888 0.000 1.021 143 I CA -0.517 60.298 61.300 -0.809 0.000 1.224 143 I CB 0.453 37.868 38.000 -0.974 0.000 1.376 143 I HN 0.072 nan 8.210 nan 0.000 0.470 144 H N 6.115 124.998 119.070 -0.311 0.000 2.530 144 H HA 0.204 4.760 4.556 0.000 0.000 0.246 144 H C -1.143 174.217 175.328 0.054 0.000 1.346 144 H CA -0.501 55.474 56.048 -0.121 0.000 1.424 144 H CB 0.415 30.149 29.762 -0.047 0.000 1.445 144 H HN 0.453 nan 8.280 nan 0.000 0.511 145 W N 1.672 122.996 121.300 0.040 0.000 2.361 145 W HA 0.560 5.221 4.660 0.000 0.000 0.309 145 W C 0.567 177.089 176.519 0.003 0.000 1.122 145 W CA -0.860 56.489 57.345 0.006 0.000 1.208 145 W CB 1.751 31.206 29.460 -0.008 0.000 1.246 145 W HN 0.636 nan 8.180 nan 0.000 0.490 146 G N 0.175 109.081 108.800 0.177 0.000 2.616 146 G HA2 0.476 4.436 3.960 0.000 0.000 0.294 146 G HA3 0.476 4.436 3.960 0.000 0.000 0.294 146 G C -0.140 174.721 174.900 -0.065 0.000 1.489 146 G CA -0.173 44.967 45.100 0.066 0.000 0.836 146 G HN 0.468 nan 8.290 nan 0.000 0.527 147 A N 0.026 122.773 122.820 -0.121 0.000 2.016 147 A HA 0.079 4.399 4.320 0.000 0.000 0.217 147 A C 2.002 179.505 177.584 -0.135 0.000 1.162 147 A CA 1.709 53.585 52.037 -0.268 0.000 0.662 147 A CB -0.367 18.480 19.000 -0.256 0.000 0.812 147 A HN 0.672 nan 8.150 nan 0.000 0.450 148 Q N -0.995 118.774 119.800 -0.053 0.000 2.268 148 Q HA -0.201 4.139 4.340 0.000 0.000 0.210 148 Q C 1.953 177.928 176.000 -0.041 0.000 0.988 148 Q CA 1.864 57.649 55.803 -0.030 0.000 0.883 148 Q CB -0.376 28.357 28.738 -0.008 0.000 0.911 148 Q HN 0.649 nan 8.270 nan 0.000 0.430 149 T N -0.043 114.481 114.554 -0.050 0.000 3.088 149 T HA 0.087 4.437 4.350 0.000 0.000 0.259 149 T C 0.730 175.394 174.700 -0.061 0.000 1.122 149 T CA -0.164 61.910 62.100 -0.042 0.000 1.095 149 T CB -0.013 68.845 68.868 -0.016 0.000 0.930 149 T HN 0.046 nan 8.240 nan 0.000 0.508 150 L N 2.753 123.916 121.223 -0.099 0.000 2.483 150 L HA 0.331 4.672 4.340 0.000 0.000 0.276 150 L C 0.795 177.625 176.870 -0.067 0.000 1.213 150 L CA -0.170 54.605 54.840 -0.109 0.000 0.843 150 L CB 0.442 42.399 42.059 -0.171 0.000 1.107 150 L HN 0.305 nan 8.230 nan 0.000 0.487 151 T N -1.065 113.456 114.554 -0.056 0.000 2.841 151 T HA 0.658 5.008 4.350 0.000 0.000 0.296 151 T C -0.410 174.270 174.700 -0.032 0.000 1.166 151 T CA -0.816 61.261 62.100 -0.037 0.000 1.007 151 T CB 1.595 70.445 68.868 -0.029 0.000 1.253 151 T HN 0.688 nan 8.240 nan 0.000 0.511 152 A N -0.073 122.732 122.820 -0.024 0.000 2.546 152 A HA 0.553 4.873 4.320 0.000 0.000 0.243 152 A C 1.593 179.166 177.584 -0.019 0.000 1.063 152 A CA 0.679 52.704 52.037 -0.020 0.000 0.757 152 A CB -1.303 17.688 19.000 -0.015 0.000 0.991 152 A HN 2.453 nan 8.150 nan 0.000 0.503 153 G N 2.070 110.859 108.800 -0.018 0.000 2.259 153 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 153 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 153 G C -0.015 174.872 174.900 -0.020 0.000 1.001 153 G CA 0.164 45.254 45.100 -0.016 0.000 0.627 153 G HN 0.790 nan 8.290 nan 0.000 0.501 154 D N 1.313 121.696 120.400 -0.027 0.000 2.423 154 D HA 0.417 5.057 4.640 0.000 0.000 0.238 154 D C 0.822 177.106 176.300 -0.028 0.000 1.142 154 D CA 0.205 54.184 54.000 -0.035 0.000 0.884 154 D CB 0.827 41.594 40.800 -0.054 0.000 1.199 154 D HN 0.171 nan 8.370 nan 0.000 0.438 155 I N 1.890 122.442 120.570 -0.030 0.000 2.437 155 I HA 0.226 4.396 4.170 0.000 0.000 0.298 155 I C 0.107 176.215 176.117 -0.014 0.000 0.984 155 I CA -0.695 60.592 61.300 -0.021 0.000 1.214 155 I CB 1.338 39.324 38.000 -0.024 0.000 1.365 155 I HN 0.149 nan 8.210 nan 0.000 0.469 156 L N 6.732 127.957 121.223 0.003 0.000 2.287 156 L HA 0.485 4.825 4.340 0.000 0.000 0.287 156 L C -0.531 176.342 176.870 0.005 0.000 1.022 156 L CA -0.026 54.830 54.840 0.027 0.000 0.814 156 L CB 0.911 43.000 42.059 0.049 0.000 1.217 156 L HN 0.344 nan 8.230 nan 0.000 0.420 157 L N 4.556 125.779 121.223 -0.001 0.000 2.333 157 L HA 0.692 5.032 4.340 0.000 0.000 0.269 157 L C -0.771 176.089 176.870 -0.017 0.000 1.010 157 L CA -1.035 53.792 54.840 -0.022 0.000 0.818 157 L CB 2.215 44.243 42.059 -0.051 0.000 1.306 157 L HN 0.256 nan 8.230 nan 0.000 0.430 158 V N 0.568 120.470 119.914 -0.020 0.000 2.735 158 V HA 0.259 4.379 4.120 0.000 0.000 0.310 158 V C 0.824 176.910 176.094 -0.014 0.000 1.061 158 V CA 0.007 62.296 62.300 -0.018 0.000 0.913 158 V CB 2.375 34.190 31.823 -0.014 0.000 1.005 158 V HN 0.956 nan 8.190 nan 0.000 0.428 159 S N 3.324 119.017 115.700 -0.012 0.000 2.558 159 S HA 0.479 4.949 4.470 0.000 0.000 0.217 159 S C 0.584 175.204 174.600 0.033 0.000 0.975 159 S CA 0.431 58.630 58.200 -0.002 0.000 0.912 159 S CB 0.107 63.300 63.200 -0.011 0.000 0.776 159 S HN 1.605 nan 8.310 nan 0.000 0.526 160 G N 0.705 109.525 108.800 0.034 0.000 2.427 160 G HA2 0.428 4.388 3.960 0.000 0.000 0.306 160 G HA3 0.428 4.388 3.960 0.000 0.000 0.306 160 G C -0.752 174.174 174.900 0.042 0.000 1.280 160 G CA -0.225 44.905 45.100 0.050 0.000 0.837 160 G HN 0.466 nan 8.290 nan 0.000 0.482 161 T N -0.626 113.957 114.554 0.048 0.000 2.900 161 T HA 0.548 4.899 4.350 0.000 0.000 0.307 161 T C 0.327 175.058 174.700 0.051 0.000 1.065 161 T CA -0.191 61.937 62.100 0.046 0.000 1.105 161 T CB 0.782 69.679 68.868 0.049 0.000 0.979 161 T HN 0.501 nan 8.240 nan 0.000 0.544 162 L N 2.008 123.261 121.223 0.050 0.000 2.309 162 L HA 0.580 4.920 4.340 0.000 0.000 0.282 162 L C 1.456 178.394 176.870 0.114 0.000 1.036 162 L CA -0.282 54.594 54.840 0.060 0.000 0.806 162 L CB 1.251 43.324 42.059 0.024 0.000 1.220 162 L HN 1.152 nan 8.230 nan 0.000 0.429 163 G N 1.644 110.542 108.800 0.164 0.000 2.175 163 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 163 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 163 G C 0.475 175.487 174.900 0.186 0.000 0.982 163 G CA 0.296 45.582 45.100 0.309 0.000 0.641 163 G HN 0.701 nan 8.290 nan 0.000 0.527 164 D N -0.162 120.312 120.400 0.122 0.000 2.126 164 D HA -0.095 4.545 4.640 0.000 0.000 0.190 164 D C 1.710 178.028 176.300 0.030 0.000 1.001 164 D CA 1.819 55.864 54.000 0.075 0.000 0.841 164 D CB -0.456 40.396 40.800 0.086 0.000 0.949 164 D HN 0.662 nan 8.370 nan 0.000 0.446 165 H N -0.069 118.983 119.070 -0.029 0.000 2.270 165 H HA -0.023 4.533 4.556 0.000 0.000 0.299 165 H C 2.209 177.422 175.328 -0.191 0.000 1.077 165 H CA 2.431 58.420 56.048 -0.098 0.000 1.294 165 H CB -0.613 29.099 29.762 -0.083 0.000 1.371 165 H HN 0.137 nan 8.280 nan 0.000 0.491 166 G N -0.058 108.650 108.800 -0.152 0.000 2.476 166 G HA2 -0.325 3.635 3.960 0.000 0.000 0.218 166 G HA3 -0.325 3.635 3.960 0.000 0.000 0.218 166 G C 1.886 176.388 174.900 -0.664 0.000 1.164 166 G CA 1.199 46.072 45.100 -0.378 0.000 0.768 166 G HN 0.635 nan 8.290 nan 0.000 0.560 167 A N 0.020 122.459 122.820 -0.636 0.000 1.930 167 A HA 0.032 4.352 4.320 0.000 0.000 0.217 167 A C 2.530 179.920 177.584 -0.323 0.000 1.175 167 A CA 2.353 54.065 52.037 -0.542 0.000 0.627 167 A CB -0.886 17.966 19.000 -0.248 0.000 0.815 167 A HN 0.298 nan 8.150 nan 0.000 0.443 168 T N 0.634 115.025 114.554 -0.273 0.000 2.720 168 T HA -0.139 4.211 4.350 0.000 0.000 0.268 168 T C 1.746 176.294 174.700 -0.253 0.000 1.037 168 T CA 1.622 63.596 62.100 -0.209 0.000 1.144 168 T CB -0.280 68.484 68.868 -0.173 0.000 0.864 168 T HN 0.318 nan 8.240 nan 0.000 0.444 169 I N 0.724 121.052 120.570 -0.402 0.000 2.286 169 I HA 0.024 4.194 4.170 0.000 0.000 0.245 169 I C 2.361 178.333 176.117 -0.241 0.000 1.104 169 I CA 0.795 61.880 61.300 -0.360 0.000 1.397 169 I CB -1.494 36.211 38.000 -0.491 0.000 1.072 169 I HN 0.234 nan 8.210 nan 0.000 0.417 170 L N 0.900 121.955 121.223 -0.280 0.000 1.990 170 L HA -0.310 4.030 4.340 0.000 0.000 0.213 170 L C 2.422 179.209 176.870 -0.138 0.000 1.072 170 L CA 2.165 56.877 54.840 -0.213 0.000 0.755 170 L CB -0.743 41.142 42.059 -0.290 0.000 0.889 170 L HN 0.325 nan 8.230 nan 0.000 0.432 171 N N -0.046 118.572 118.700 -0.137 0.000 2.094 171 N HA -0.219 4.521 4.740 0.000 0.000 0.191 171 N C 1.797 177.275 175.510 -0.053 0.000 1.023 171 N CA 1.549 54.552 53.050 -0.079 0.000 0.857 171 N CB -0.200 38.245 38.487 -0.068 0.000 1.013 171 N HN 0.215 nan 8.380 nan 0.000 0.426 172 L N -0.048 121.141 121.223 -0.057 0.000 2.027 172 L HA -0.066 4.274 4.340 0.000 0.000 0.206 172 L C 2.499 179.358 176.870 -0.019 0.000 1.074 172 L CA 0.963 55.790 54.840 -0.023 0.000 0.745 172 L CB -0.304 41.752 42.059 -0.006 0.000 0.898 172 L HN 0.212 nan 8.230 nan 0.000 0.433 173 R N 0.074 120.552 120.500 -0.037 0.000 2.189 173 R HA -0.081 4.259 4.340 0.000 0.000 0.218 173 R C 1.068 177.356 176.300 -0.021 0.000 1.074 173 R CA 0.965 57.050 56.100 -0.026 0.000 0.991 173 R CB -0.130 30.147 30.300 -0.039 0.000 0.883 173 R HN 0.505 nan 8.270 nan 0.000 0.457 174 E N 0.207 120.390 120.200 -0.028 0.000 2.630 174 E HA 0.048 4.398 4.350 0.000 0.000 0.218 174 E C -0.755 175.837 176.600 -0.014 0.000 0.977 174 E CA -0.207 56.181 56.400 -0.020 0.000 1.038 174 E CB 0.658 30.343 29.700 -0.024 0.000 1.051 174 E HN 0.037 nan 8.360 nan 0.000 0.487 175 Q N 0.842 120.635 119.800 -0.013 0.000 2.434 175 Q HA -0.202 4.138 4.340 0.000 0.000 0.366 175 Q C -0.746 175.250 176.000 -0.006 0.000 1.398 175 Q CA 0.536 56.334 55.803 -0.007 0.000 1.074 175 Q CB -1.211 27.526 28.738 -0.001 0.000 1.236 175 Q HN 0.325 nan 8.270 nan 0.000 0.329 181 E N 0.406 120.616 120.200 0.016 0.000 2.364 181 E HA 0.376 4.726 4.350 0.000 0.000 0.196 181 E C 0.628 177.241 176.600 0.021 0.000 0.990 181 E CA 0.009 56.420 56.400 0.018 0.000 0.886 181 E CB 0.447 30.156 29.700 0.016 0.000 0.866 181 E HN 0.341 nan 8.360 nan 0.000 0.493 182 L N 1.485 122.718 121.223 0.018 0.000 2.276 182 L HA 0.378 4.718 4.340 0.000 0.000 0.286 182 L C -0.744 176.145 176.870 0.032 0.000 1.061 182 L CA -0.712 54.137 54.840 0.015 0.000 0.807 182 L CB 1.211 43.265 42.059 -0.009 0.000 1.177 182 L HN -0.114 nan 8.230 nan 0.000 0.429 183 V N 2.045 121.987 119.914 0.046 0.000 2.841 183 V HA 0.295 4.415 4.120 0.000 0.000 0.310 183 V C -0.022 176.133 176.094 0.101 0.000 1.090 183 V CA -0.622 61.727 62.300 0.081 0.000 0.930 183 V CB 2.286 34.154 31.823 0.074 0.000 1.014 183 V HN 0.775 nan 8.190 nan 0.000 0.425 184 S N 1.601 117.406 115.700 0.174 0.000 2.572 184 S HA 0.101 4.571 4.470 0.000 0.000 0.279 184 S C 0.800 175.523 174.600 0.204 0.000 1.341 184 S CA 0.068 58.410 58.200 0.237 0.000 1.043 184 S CB 0.662 64.150 63.200 0.480 0.000 0.887 184 S HN 0.948 nan 8.310 nan 0.000 0.516 185 D N 1.696 122.207 120.400 0.184 0.000 2.339 185 D HA -0.001 4.639 4.640 0.000 0.000 0.217 185 D C 0.724 177.091 176.300 0.111 0.000 1.050 185 D CA -0.312 53.764 54.000 0.125 0.000 0.856 185 D CB -1.356 39.502 40.800 0.096 0.000 0.922 185 D HN 0.397 nan 8.370 nan 0.000 0.518 186 C N 1.315 120.704 119.300 0.149 0.000 1.608 186 C HA 0.306 4.766 4.460 0.000 0.000 0.446 186 C C 0.636 175.668 174.990 0.070 0.000 1.493 186 C CA 0.661 59.745 59.018 0.111 0.000 1.582 186 C CB -2.377 25.493 27.740 0.216 0.000 2.929 186 C HN 0.566 nan 8.230 nan 0.000 0.594 187 A N 5.134 127.978 122.820 0.039 0.000 2.605 187 A HA 0.607 4.928 4.320 0.000 0.000 0.294 187 A C -0.971 176.625 177.584 0.020 0.000 1.062 187 A CA -0.488 51.571 52.037 0.036 0.000 0.682 187 A CB 0.740 19.771 19.000 0.052 0.000 1.278 187 A HN 0.812 nan 8.150 nan 0.000 0.410 188 V N 2.502 122.428 119.914 0.020 0.000 2.455 188 V HA 0.192 4.312 4.120 0.000 0.000 0.273 188 V C 0.882 176.985 176.094 0.015 0.000 1.045 188 V CA 0.119 62.426 62.300 0.012 0.000 0.976 188 V CB 0.810 32.638 31.823 0.009 0.000 0.993 188 V HN 0.740 nan 8.190 nan 0.000 0.475 189 L N 3.286 124.511 121.223 0.003 0.000 2.607 189 L HA 0.026 4.366 4.340 0.000 0.000 0.228 189 L C 2.212 179.063 176.870 -0.031 0.000 1.123 189 L CA 0.164 54.997 54.840 -0.012 0.000 0.890 189 L CB -0.429 41.625 42.059 -0.009 0.000 1.103 189 L HN 0.762 nan 8.230 nan 0.000 0.468 190 T N 0.963 115.509 114.554 -0.015 0.000 2.649 190 T HA -0.160 4.190 4.350 0.000 0.000 0.268 190 T C -0.479 174.196 174.700 -0.042 0.000 1.036 190 T CA 1.701 63.793 62.100 -0.014 0.000 1.157 190 T CB -1.194 67.668 68.868 -0.009 0.000 0.861 190 T HN 0.269 nan 8.240 nan 0.000 0.445 191 P HA 0.077 nan 4.420 nan 0.000 0.221 191 P C 1.614 178.709 177.300 -0.341 0.000 1.150 191 P CA 0.543 63.576 63.100 -0.111 0.000 0.800 191 P CB -0.133 31.574 31.700 0.011 0.000 0.787 192 L N -1.133 119.848 121.223 -0.403 0.000 2.072 192 L HA -0.080 4.260 4.340 0.000 0.000 0.205 192 L C 2.177 178.944 176.870 -0.171 0.000 1.079 192 L CA 1.432 56.024 54.840 -0.414 0.000 0.752 192 L CB -0.490 41.414 42.059 -0.258 0.000 0.906 192 L HN -0.073 nan 8.230 nan 0.000 0.436 193 I N -0.470 120.052 120.570 -0.081 0.000 2.226 193 I HA -0.294 3.876 4.170 0.000 0.000 0.245 193 I C 2.399 178.568 176.117 0.087 0.000 1.100 193 I CA 0.889 62.201 61.300 0.020 0.000 1.374 193 I CB -0.261 37.790 38.000 0.086 0.000 1.057 193 I HN 0.314 nan 8.210 nan 0.000 0.413 194 Q N -0.117 119.707 119.800 0.041 0.000 2.439 194 Q HA -0.143 4.197 4.340 0.000 0.000 0.211 194 Q C 2.163 178.190 176.000 0.046 0.000 0.978 194 Q CA 1.198 57.032 55.803 0.052 0.000 0.897 194 Q CB -0.690 28.058 28.738 0.017 0.000 0.956 194 Q HN 0.432 nan 8.270 nan 0.000 0.483 195 T N 0.800 115.361 114.554 0.012 0.000 2.915 195 T HA -0.013 4.337 4.350 0.000 0.000 0.269 195 T C 1.622 176.346 174.700 0.040 0.000 1.071 195 T CA 0.655 62.763 62.100 0.015 0.000 1.132 195 T CB 0.070 68.924 68.868 -0.023 0.000 0.878 195 T HN 0.214 nan 8.240 nan 0.000 0.479 196 L N 0.166 121.429 121.223 0.067 0.000 2.585 196 L HA 0.332 4.672 4.340 0.000 0.000 0.226 196 L C 2.424 179.441 176.870 0.244 0.000 1.113 196 L CA -0.002 54.896 54.840 0.097 0.000 0.876 196 L CB -0.405 41.649 42.059 -0.008 0.000 1.072 196 L HN 0.035 nan 8.230 nan 0.000 0.468 197 R N 1.154 121.793 120.500 0.233 0.000 2.119 197 R HA -0.225 4.115 4.340 0.000 0.000 0.246 197 R C 0.842 177.212 176.300 0.117 0.000 1.146 197 R CA 2.211 58.424 56.100 0.188 0.000 0.962 197 R CB -0.042 30.301 30.300 0.072 0.000 0.863 197 R HN 0.353 nan 8.270 nan 0.000 0.442 198 D N -0.323 120.133 120.400 0.093 0.000 2.360 198 D HA 0.137 4.777 4.640 0.000 0.000 0.210 198 D C 0.216 176.561 176.300 0.075 0.000 1.047 198 D CA 0.155 54.190 54.000 0.059 0.000 0.854 198 D CB 0.311 41.132 40.800 0.035 0.000 0.936 198 D HN 0.237 nan 8.370 nan 0.000 0.514 199 I N 2.515 123.147 120.570 0.103 0.000 2.421 199 I HA 0.049 4.219 4.170 0.000 0.000 0.291 199 I C -1.264 174.920 176.117 0.111 0.000 1.089 199 I CA -1.314 60.037 61.300 0.084 0.000 1.354 199 I CB 1.129 39.164 38.000 0.058 0.000 1.413 199 I HN -0.250 nan 8.210 nan 0.000 0.513 200 P HA -0.080 nan 4.420 nan 0.000 0.219 200 P C 1.518 178.872 177.300 0.089 0.000 1.150 200 P CA 0.686 63.838 63.100 0.087 0.000 0.814 200 P CB 0.232 31.964 31.700 0.054 0.000 0.787 201 G N -0.441 108.392 108.800 0.055 0.000 2.776 201 G HA2 -0.009 3.951 3.960 0.000 0.000 0.209 201 G HA3 -0.009 3.951 3.960 0.000 0.000 0.209 201 G C 0.350 175.254 174.900 0.008 0.000 1.145 201 G CA -0.004 45.113 45.100 0.028 0.000 0.791 201 G HN 0.178 nan 8.290 nan 0.000 0.530 202 V N 0.427 120.358 119.914 0.028 0.000 2.488 202 V HA 0.229 4.349 4.120 0.000 0.000 0.277 202 V C 0.880 176.943 176.094 -0.052 0.000 1.046 202 V CA 0.115 62.355 62.300 -0.100 0.000 0.986 202 V CB 1.506 33.185 31.823 -0.239 0.000 0.989 202 V HN 0.270 nan 8.190 nan 0.000 0.475 203 K N 2.810 123.118 120.400 -0.154 0.000 2.367 203 K HA 0.559 4.879 4.320 0.000 0.000 0.198 203 K C 0.348 176.883 176.600 -0.107 0.000 1.132 203 K CA 0.610 56.865 56.287 -0.053 0.000 0.941 203 K CB 1.101 33.557 32.500 -0.074 0.000 1.052 203 K HN 0.749 nan 8.250 nan 0.000 0.507 204 A N 1.021 123.670 122.820 -0.286 0.000 2.549 204 A HA 0.731 5.051 4.320 0.000 0.000 0.297 204 A C -2.010 175.425 177.584 -0.247 0.000 1.061 204 A CA -0.550 51.322 52.037 -0.275 0.000 0.690 204 A CB 1.528 20.192 19.000 -0.561 0.000 1.287 204 A HN 0.076 nan 8.150 nan 0.000 0.402 205 L N 1.143 122.328 121.223 -0.064 0.000 2.588 205 L HA 0.690 5.030 4.340 0.000 0.000 0.263 205 L C -0.731 176.212 176.870 0.122 0.000 0.935 205 L CA -0.005 54.809 54.840 -0.044 0.000 0.891 205 L CB 1.788 43.665 42.059 -0.304 0.000 1.318 205 L HN 0.865 nan 8.230 nan 0.000 0.409 206 R N 1.532 122.105 120.500 0.123 0.000 2.707 206 R HA 0.469 4.809 4.340 0.000 0.000 0.272 206 R C -1.645 174.656 176.300 0.002 0.000 1.011 206 R CA -0.942 55.204 56.100 0.077 0.000 0.893 206 R CB 2.273 32.611 30.300 0.063 0.000 1.233 206 R HN 0.751 nan 8.270 nan 0.000 0.464 207 D N 0.081 120.478 120.400 -0.005 0.000 2.348 207 D HA 0.437 5.077 4.640 0.000 0.000 0.249 207 D C -0.492 175.778 176.300 -0.049 0.000 1.110 207 D CA -0.652 53.334 54.000 -0.024 0.000 0.967 207 D CB 1.055 41.847 40.800 -0.013 0.000 1.139 207 D HN 0.491 nan 8.370 nan 0.000 0.466 208 A N 0.572 123.363 122.820 -0.048 0.000 3.105 208 A HA 0.476 4.796 4.320 0.000 0.000 0.336 208 A C 0.640 178.203 177.584 -0.036 0.000 1.042 208 A CA -0.361 51.642 52.037 -0.058 0.000 0.851 208 A CB -0.476 18.485 19.000 -0.064 0.000 1.068 208 A HN 0.630 nan 8.150 nan 0.000 0.477 209 T N -1.047 113.482 114.554 -0.041 0.000 3.309 209 T HA 0.200 4.550 4.350 0.000 0.000 0.182 209 T C 0.982 175.666 174.700 -0.026 0.000 0.697 209 T CA 0.005 62.081 62.100 -0.039 0.000 2.501 209 T CB -0.399 68.438 68.868 -0.051 0.000 2.296 209 T HN 0.583 nan 8.240 nan 0.000 0.349 210 R N 1.614 122.091 120.500 -0.038 0.000 2.502 210 R HA 0.324 4.664 4.340 0.000 0.000 0.292 210 R C 1.227 177.507 176.300 -0.033 0.000 0.998 210 R CA 1.054 57.135 56.100 -0.033 0.000 1.056 210 R CB -0.633 29.634 30.300 -0.055 0.000 0.939 210 R HN 1.065 nan 8.270 nan 0.000 0.411 211 G N 2.571 111.360 108.800 -0.018 0.000 2.179 211 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 211 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 211 G C 0.728 175.611 174.900 -0.028 0.000 0.977 211 G CA 0.189 45.271 45.100 -0.030 0.000 0.641 211 G HN 1.438 nan 8.290 nan 0.000 0.533 212 G N -1.298 107.498 108.800 -0.007 0.000 2.574 212 G HA2 -0.060 3.900 3.960 0.000 0.000 0.295 212 G HA3 -0.060 3.900 3.960 0.000 0.000 0.295 212 G C 1.612 176.483 174.900 -0.048 0.000 1.300 212 G CA 2.495 47.591 45.100 -0.007 0.000 0.944 212 G HN 1.944 nan 8.290 nan 0.000 0.551 213 V N -0.502 119.379 119.914 -0.054 0.000 2.871 213 V HA -0.014 4.106 4.120 0.000 0.000 0.256 213 V C 2.282 178.328 176.094 -0.080 0.000 1.082 213 V CA 2.500 64.746 62.300 -0.090 0.000 1.105 213 V CB -0.455 31.318 31.823 -0.084 0.000 0.713 213 V HN 0.872 nan 8.190 nan 0.000 0.473 214 N N 1.902 120.578 118.700 -0.041 0.000 2.061 214 N HA -0.161 4.579 4.740 0.000 0.000 0.193 214 N C 1.826 177.382 175.510 0.076 0.000 1.030 214 N CA 2.375 55.439 53.050 0.025 0.000 0.856 214 N CB -0.531 37.951 38.487 -0.008 0.000 1.023 214 N HN 0.647 nan 8.380 nan 0.000 0.424 215 A N 0.127 122.931 122.820 -0.026 0.000 1.902 215 A HA -0.053 4.267 4.320 0.000 0.000 0.217 215 A C 2.587 180.139 177.584 -0.054 0.000 1.181 215 A CA 1.621 53.633 52.037 -0.043 0.000 0.623 215 A CB -0.881 18.077 19.000 -0.070 0.000 0.818 215 A HN 0.161 nan 8.150 nan 0.000 0.443 216 V N -0.431 119.388 119.914 -0.158 0.000 2.287 216 V HA -0.242 3.878 4.120 0.000 0.000 0.248 216 V C 2.570 178.368 176.094 -0.493 0.000 1.053 216 V CA 2.044 64.122 62.300 -0.369 0.000 1.027 216 V CB -0.789 30.736 31.823 -0.498 0.000 0.646 216 V HN 0.363 nan 8.190 nan 0.000 0.447 217 V N -0.522 119.198 119.914 -0.323 0.000 2.407 217 V HA -0.306 3.814 4.120 0.000 0.000 0.248 217 V C 2.297 178.345 176.094 -0.077 0.000 1.055 217 V CA 2.334 64.514 62.300 -0.199 0.000 1.049 217 V CB -0.817 30.934 31.823 -0.121 0.000 0.662 217 V HN 0.635 nan 8.190 nan 0.000 0.455 218 H N -0.016 119.014 119.070 -0.067 0.000 2.357 218 H HA -0.114 4.442 4.556 0.000 0.000 0.301 218 H C 2.362 177.700 175.328 0.017 0.000 1.082 218 H CA 1.850 57.888 56.048 -0.018 0.000 1.342 218 H CB 0.008 29.751 29.762 -0.032 0.000 1.389 218 H HN 0.514 nan 8.280 nan 0.000 0.511 219 E N -0.234 120.037 120.200 0.118 0.000 2.051 219 E HA -0.154 4.196 4.350 0.000 0.000 0.192 219 E C 1.580 178.319 176.600 0.232 0.000 0.991 219 E CA 0.882 57.356 56.400 0.123 0.000 0.799 219 E CB -0.101 29.645 29.700 0.075 0.000 0.748 219 E HN 0.299 nan 8.360 nan 0.000 0.449 220 F N 0.988 120.942 119.950 0.006 0.000 2.091 220 F HA -0.221 4.306 4.527 0.000 0.000 0.299 220 F C 2.426 178.213 175.800 -0.022 0.000 1.103 220 F CA 1.165 59.157 58.000 -0.012 0.000 1.228 220 F CB -1.249 37.734 39.000 -0.027 0.000 0.984 220 F HN 0.028 nan 8.300 nan 0.000 0.477 221 A N -0.331 122.588 122.820 0.165 0.000 1.898 221 A HA 0.001 4.321 4.320 0.000 0.000 0.216 221 A C 2.461 180.073 177.584 0.047 0.000 1.181 221 A CA 1.825 53.894 52.037 0.054 0.000 0.620 221 A CB -1.195 17.784 19.000 -0.035 0.000 0.819 221 A HN 0.301 nan 8.150 nan 0.000 0.442 222 A N -0.124 122.738 122.820 0.069 0.000 1.898 222 A HA 0.206 4.527 4.320 0.000 0.000 0.216 222 A C 2.510 180.124 177.584 0.050 0.000 1.181 222 A CA 2.012 54.084 52.037 0.058 0.000 0.620 222 A CB -1.035 18.006 19.000 0.068 0.000 0.819 222 A HN 0.973 nan 8.150 nan 0.000 0.442 223 A N -0.133 122.727 122.820 0.067 0.000 1.845 223 A HA -0.064 4.256 4.320 0.000 0.000 0.215 223 A C 1.815 179.407 177.584 0.014 0.000 1.195 223 A CA 1.334 53.398 52.037 0.045 0.000 0.616 223 A CB -1.668 17.368 19.000 0.060 0.000 0.832 223 A HN 1.162 nan 8.150 nan 0.000 0.443 224 C N -2.032 117.268 119.300 -0.001 0.000 2.553 224 C HA 0.654 5.114 4.460 0.000 0.000 0.345 224 C C 1.391 176.379 174.990 -0.004 0.000 1.369 224 C CA -0.357 58.650 59.018 -0.017 0.000 2.447 224 C CB -0.075 27.640 27.740 -0.041 0.000 2.358 224 C HN 0.690 nan 8.230 nan 0.000 0.676 225 G N 0.115 108.910 108.800 -0.008 0.000 4.084 225 G HA2 0.502 4.462 3.960 0.000 0.000 0.293 225 G HA3 0.502 4.462 3.960 0.000 0.000 0.293 225 G C -0.111 174.785 174.900 -0.006 0.000 1.303 225 G CA -0.140 44.958 45.100 -0.004 0.000 1.289 225 G HN 0.965 nan 8.290 nan 0.000 0.609 226 C N -1.078 118.218 119.300 -0.007 0.000 3.154 226 C HA 0.882 5.342 4.460 0.000 0.000 0.312 226 C C 0.902 175.884 174.990 -0.013 0.000 1.349 226 C CA -0.802 58.209 59.018 -0.011 0.000 1.518 226 C CB 1.500 29.230 27.740 -0.016 0.000 1.934 226 C HN 0.511 nan 8.230 nan 0.000 0.462 227 G N 0.055 108.844 108.800 -0.018 0.000 2.504 227 G HA2 0.713 4.673 3.960 0.000 0.000 0.288 227 G HA3 0.713 4.673 3.960 0.000 0.000 0.288 227 G C -1.152 173.732 174.900 -0.027 0.000 1.182 227 G CA -0.257 44.826 45.100 -0.028 0.000 0.894 227 G HN 0.670 nan 8.290 nan 0.000 0.521 228 I N 0.049 120.594 120.570 -0.043 0.000 2.533 228 I HA 0.281 4.451 4.170 0.000 0.000 0.290 228 I C -0.640 175.451 176.117 -0.043 0.000 1.056 228 I CA -0.490 60.791 61.300 -0.031 0.000 1.057 228 I CB 2.629 40.620 38.000 -0.014 0.000 1.240 228 I HN 0.442 nan 8.210 nan 0.000 0.423 229 E N 6.658 126.842 120.200 -0.027 0.000 2.176 229 E HA 0.588 4.938 4.350 0.000 0.000 0.267 229 E C -1.105 175.482 176.600 -0.023 0.000 0.893 229 E CA -0.592 55.792 56.400 -0.027 0.000 0.761 229 E CB 2.712 32.401 29.700 -0.019 0.000 1.133 229 E HN 0.394 nan 8.360 nan 0.000 0.409 230 I N 1.643 122.197 120.570 -0.027 0.000 2.441 230 I HA 0.169 4.339 4.170 0.000 0.000 0.295 230 I C 0.077 176.179 176.117 -0.024 0.000 0.994 230 I CA -0.621 60.664 61.300 -0.025 0.000 1.144 230 I CB 1.967 39.949 38.000 -0.031 0.000 1.314 230 I HN 0.343 nan 8.210 nan 0.000 0.445 231 S N 4.545 120.232 115.700 -0.022 0.000 2.430 231 S HA 0.127 4.597 4.470 0.000 0.000 0.289 231 S C 0.960 175.544 174.600 -0.028 0.000 1.143 231 S CA -0.424 57.762 58.200 -0.023 0.000 1.067 231 S CB 0.731 63.921 63.200 -0.017 0.000 0.964 231 S HN 0.755 nan 8.310 nan 0.000 0.485 232 E N 3.292 123.471 120.200 -0.036 0.000 2.106 232 E HA -0.130 4.220 4.350 0.000 0.000 0.192 232 E C 1.774 178.351 176.600 -0.038 0.000 0.984 232 E CA 1.527 57.902 56.400 -0.041 0.000 0.806 232 E CB -0.076 29.593 29.700 -0.051 0.000 0.750 232 E HN 0.849 nan 8.360 nan 0.000 0.458 233 S N -0.114 115.564 115.700 -0.037 0.000 2.453 233 S HA 0.040 4.510 4.470 0.000 0.000 0.231 233 S C 1.988 176.577 174.600 -0.019 0.000 1.005 233 S CA 0.643 58.825 58.200 -0.030 0.000 0.949 233 S CB 0.230 63.410 63.200 -0.033 0.000 0.774 233 S HN 0.324 nan 8.310 nan 0.000 0.510 234 A N 1.321 124.132 122.820 -0.016 0.000 2.119 234 A HA 0.398 4.718 4.320 0.000 0.000 0.216 234 A C 0.982 178.563 177.584 -0.005 0.000 1.152 234 A CA -0.018 52.015 52.037 -0.007 0.000 0.708 234 A CB -0.558 18.439 19.000 -0.006 0.000 0.805 234 A HN 0.555 nan 8.150 nan 0.000 0.460 235 L N 2.234 123.450 121.223 -0.012 0.000 2.562 235 L HA 0.157 4.497 4.340 0.000 0.000 0.271 235 L C -2.127 174.741 176.870 -0.003 0.000 1.167 235 L CA -1.297 53.536 54.840 -0.012 0.000 0.917 235 L CB 0.207 42.252 42.059 -0.024 0.000 1.187 235 L HN 0.170 nan 8.230 nan 0.000 0.482 236 P HA 0.223 nan 4.420 nan 0.000 0.287 236 P C -0.929 176.383 177.300 0.019 0.000 1.307 236 P CA -0.182 62.928 63.100 0.017 0.000 0.777 236 P CB 1.325 33.042 31.700 0.028 0.000 0.883 237 V N 4.378 124.303 119.914 0.019 0.000 2.524 237 V HA 0.239 4.359 4.120 0.000 0.000 0.297 237 V C 0.517 176.630 176.094 0.031 0.000 1.035 237 V CA -0.946 61.371 62.300 0.027 0.000 0.867 237 V CB 1.898 33.732 31.823 0.017 0.000 1.004 237 V HN 0.402 nan 8.190 nan 0.000 0.426 238 K N 4.706 125.130 120.400 0.040 0.000 2.469 238 K HA 0.103 4.423 4.320 0.000 0.000 0.274 238 K C -1.593 175.028 176.600 0.035 0.000 0.983 238 K CA -1.058 55.251 56.287 0.036 0.000 0.974 238 K CB 0.975 33.499 32.500 0.041 0.000 0.913 238 K HN 0.325 nan 8.250 nan 0.000 0.493 239 P HA -0.207 nan 4.420 nan 0.000 0.216 239 P C 0.911 178.228 177.300 0.029 0.000 1.150 239 P CA 1.417 64.531 63.100 0.024 0.000 0.843 239 P CB 0.139 31.850 31.700 0.018 0.000 0.787 240 A N -0.882 121.956 122.820 0.030 0.000 2.015 240 A HA -0.114 4.206 4.320 0.000 0.000 0.219 240 A C 2.240 179.850 177.584 0.043 0.000 1.163 240 A CA 1.511 53.566 52.037 0.030 0.000 0.646 240 A CB -1.518 17.496 19.000 0.024 0.000 0.806 240 A HN 0.061 nan 8.150 nan 0.000 0.448 241 V N -0.124 119.826 119.914 0.060 0.000 2.407 241 V HA -0.201 3.919 4.120 0.000 0.000 0.245 241 V C 2.511 178.670 176.094 0.108 0.000 1.041 241 V CA 1.849 64.212 62.300 0.105 0.000 1.040 241 V CB -0.802 31.100 31.823 0.132 0.000 0.671 241 V HN 0.528 nan 8.190 nan 0.000 0.455 242 R N 0.680 121.219 120.500 0.065 0.000 2.103 242 R HA -0.150 4.190 4.340 0.000 0.000 0.242 242 R C 2.497 178.824 176.300 0.046 0.000 1.142 242 R CA 1.632 57.759 56.100 0.044 0.000 0.960 242 R CB -1.021 29.294 30.300 0.024 0.000 0.858 242 R HN 0.575 nan 8.270 nan 0.000 0.439 243 G N 0.708 109.534 108.800 0.042 0.000 2.469 243 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 243 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 243 G C 1.483 176.411 174.900 0.047 0.000 1.150 243 G CA 1.039 46.160 45.100 0.036 0.000 0.763 243 G HN 0.157 nan 8.290 nan 0.000 0.561 244 V N 0.423 120.379 119.914 0.070 0.000 2.270 244 V HA -0.211 3.909 4.120 0.000 0.000 0.245 244 V C 3.089 179.260 176.094 0.128 0.000 1.043 244 V CA 1.804 64.160 62.300 0.093 0.000 1.014 244 V CB -0.817 31.066 31.823 0.101 0.000 0.645 244 V HN 0.519 nan 8.190 nan 0.000 0.447 245 C N -0.226 119.164 119.300 0.150 0.000 2.385 245 C HA -0.245 4.215 4.460 0.000 0.000 0.275 245 C C 2.787 177.802 174.990 0.042 0.000 1.207 245 C CA 1.691 60.757 59.018 0.080 0.000 1.760 245 C CB -0.962 26.788 27.740 0.015 0.000 2.051 245 C HN 0.646 nan 8.230 nan 0.000 0.467 246 E N -0.038 120.184 120.200 0.036 0.000 2.110 246 E HA -0.176 4.174 4.350 0.000 0.000 0.193 246 E C 1.908 178.522 176.600 0.023 0.000 0.988 246 E CA 0.880 57.293 56.400 0.021 0.000 0.804 246 E CB -0.202 29.509 29.700 0.017 0.000 0.745 246 E HN 0.525 nan 8.360 nan 0.000 0.458 247 L N -0.432 120.810 121.223 0.032 0.000 2.068 247 L HA -0.056 4.284 4.340 0.000 0.000 0.204 247 L C 1.747 178.636 176.870 0.031 0.000 1.076 247 L CA 1.185 56.041 54.840 0.028 0.000 0.753 247 L CB -0.147 41.928 42.059 0.026 0.000 0.910 247 L HN 0.207 nan 8.230 nan 0.000 0.439 248 L N -0.593 120.660 121.223 0.050 0.000 2.209 248 L HA 0.265 4.605 4.340 0.000 0.000 0.207 248 L C 1.754 178.650 176.870 0.042 0.000 1.094 248 L CA 1.385 56.258 54.840 0.055 0.000 0.790 248 L CB -1.651 40.465 42.059 0.095 0.000 0.932 248 L HN 0.537 nan 8.230 nan 0.000 0.447 249 G N -0.090 108.730 108.800 0.033 0.000 2.143 249 G HA2 -0.252 3.708 3.960 0.000 0.000 0.249 249 G HA3 -0.252 3.708 3.960 0.000 0.000 0.249 249 G C 0.334 175.225 174.900 -0.014 0.000 0.981 249 G CA 0.205 45.308 45.100 0.005 0.000 0.665 249 G HN 0.279 nan 8.290 nan 0.000 0.528 250 L N 0.241 121.466 121.223 0.003 0.000 2.399 250 L HA 0.555 4.895 4.340 0.000 0.000 0.265 250 L C 0.076 176.773 176.870 -0.289 0.000 1.089 250 L CA -0.952 53.850 54.840 -0.063 0.000 0.802 250 L CB 1.024 43.153 42.059 0.117 0.000 1.180 250 L HN 0.056 nan 8.230 nan 0.000 0.454 251 D N 0.696 120.847 120.400 -0.415 0.000 2.274 251 D HA 0.279 4.919 4.640 0.000 0.000 0.239 251 D C 0.667 176.478 176.300 -0.815 0.000 1.104 251 D CA -0.226 53.500 54.000 -0.457 0.000 0.840 251 D CB 2.061 42.707 40.800 -0.257 0.000 1.100 251 D HN 0.579 nan 8.370 nan 0.000 0.477 252 A N 4.314 126.722 122.820 -0.687 0.000 2.084 252 A HA -0.162 4.158 4.320 0.000 0.000 0.221 252 A C 2.202 179.622 177.584 -0.275 0.000 1.161 252 A CA 1.019 52.744 52.037 -0.520 0.000 0.653 252 A CB -0.446 18.452 19.000 -0.170 0.000 0.802 252 A HN 0.746 nan 8.150 nan 0.000 0.457 253 L N -0.602 120.482 121.223 -0.232 0.000 2.275 253 L HA -0.140 4.200 4.340 0.000 0.000 0.215 253 L C 1.797 178.599 176.870 -0.114 0.000 1.119 253 L CA 0.847 55.608 54.840 -0.132 0.000 0.790 253 L CB -0.354 41.645 42.059 -0.100 0.000 0.919 253 L HN 0.381 nan 8.230 nan 0.000 0.443 254 N N -1.074 117.518 118.700 -0.180 0.000 2.388 254 N HA 0.025 4.765 4.740 0.000 0.000 0.176 254 N C 0.272 175.822 175.510 0.066 0.000 1.062 254 N CA 0.179 53.179 53.050 -0.084 0.000 0.895 254 N CB 0.197 38.624 38.487 -0.099 0.000 1.018 254 N HN 0.007 nan 8.380 nan 0.000 0.456 255 F N 2.133 122.070 119.950 -0.021 0.000 2.572 255 F HA 0.195 4.722 4.527 0.000 0.000 0.370 255 F C 1.289 177.089 175.800 -0.001 0.000 1.103 255 F CA -1.622 56.371 58.000 -0.012 0.000 1.286 255 F CB -0.351 38.643 39.000 -0.009 0.000 1.105 255 F HN -0.126 nan 8.300 nan 0.000 0.583 256 A N 4.855 127.800 122.820 0.207 0.000 2.498 256 A HA 0.211 4.531 4.320 0.000 0.000 0.239 256 A C 0.330 177.994 177.584 0.134 0.000 1.068 256 A CA -0.332 51.780 52.037 0.125 0.000 0.766 256 A CB -0.141 18.927 19.000 0.113 0.000 1.003 256 A HN 0.767 nan 8.150 nan 0.000 0.497 257 N N 1.256 119.992 118.700 0.060 0.000 2.370 257 N HA 0.322 5.062 4.740 0.000 0.000 0.303 257 N C -0.479 175.002 175.510 -0.048 0.000 1.103 257 N CA -0.522 52.554 53.050 0.043 0.000 0.848 257 N CB 1.838 40.346 38.487 0.034 0.000 1.235 257 N HN 0.650 nan 8.380 nan 0.000 0.496 258 E N 0.113 120.272 120.200 -0.069 0.000 2.583 258 E HA 0.226 4.576 4.350 0.000 0.000 0.213 258 E C 0.371 176.950 176.600 -0.035 0.000 0.989 258 E CA -0.018 56.304 56.400 -0.130 0.000 0.991 258 E CB 0.875 30.392 29.700 -0.304 0.000 1.040 258 E HN 0.837 nan 8.360 nan 0.000 0.481 259 G N 0.838 109.639 108.800 0.002 0.000 5.432 259 G HA2 0.088 4.048 3.960 0.000 0.000 0.221 259 G HA3 0.088 4.048 3.960 0.000 0.000 0.221 259 G C -0.035 174.878 174.900 0.022 0.000 0.809 259 G CA -0.362 44.750 45.100 0.020 0.000 0.700 259 G HN -0.218 nan 8.290 nan 0.000 0.367 260 K N 0.787 121.192 120.400 0.010 0.000 2.316 260 K HA 0.637 4.957 4.320 0.000 0.000 0.251 260 K C -0.698 175.895 176.600 -0.012 0.000 0.934 260 K CA -0.558 55.732 56.287 0.005 0.000 0.802 260 K CB 2.732 35.239 32.500 0.011 0.000 1.171 260 K HN 0.092 nan 8.250 nan 0.000 0.426 261 L N 1.399 122.611 121.223 -0.019 0.000 2.331 261 L HA 0.549 4.889 4.340 0.000 0.000 0.275 261 L C -0.249 176.599 176.870 -0.037 0.000 1.022 261 L CA -1.401 53.420 54.840 -0.032 0.000 0.812 261 L CB 1.813 43.845 42.059 -0.045 0.000 1.257 261 L HN 0.109 nan 8.230 nan 0.000 0.435 262 V N 3.786 123.675 119.914 -0.042 0.000 2.370 262 V HA 0.471 4.591 4.120 0.000 0.000 0.283 262 V C -0.015 176.112 176.094 0.055 0.000 1.023 262 V CA -0.274 62.005 62.300 -0.035 0.000 0.857 262 V CB 1.551 33.281 31.823 -0.155 0.000 0.985 262 V HN 0.479 nan 8.190 nan 0.000 0.443 263 I N 3.638 124.234 120.570 0.044 0.000 2.509 263 I HA 0.790 4.960 4.170 0.000 0.000 0.293 263 I C 0.111 176.244 176.117 0.026 0.000 1.020 263 I CA -0.758 60.539 61.300 -0.005 0.000 1.088 263 I CB 2.106 40.039 38.000 -0.112 0.000 1.267 263 I HN 0.632 nan 8.210 nan 0.000 0.430 264 A N 6.204 128.990 122.820 -0.056 0.000 2.291 264 A HA 0.768 5.088 4.320 0.000 0.000 0.311 264 A C -0.550 176.946 177.584 -0.146 0.000 1.224 264 A CA -0.539 51.437 52.037 -0.102 0.000 0.821 264 A CB 1.018 19.874 19.000 -0.239 0.000 1.172 264 A HN 0.595 nan 8.150 nan 0.000 0.494 265 V N 0.306 120.159 119.914 -0.100 0.000 2.960 265 V HA 0.636 4.756 4.120 0.000 0.000 0.315 265 V C -0.164 175.894 176.094 -0.060 0.000 1.087 265 V CA -0.997 61.250 62.300 -0.088 0.000 0.982 265 V CB 1.407 33.183 31.823 -0.079 0.000 1.039 265 V HN 0.846 nan 8.190 nan 0.000 0.437 266 E N 1.168 121.341 120.200 -0.044 0.000 2.392 266 E HA 0.147 4.497 4.350 0.000 0.000 0.264 266 E C 1.124 177.709 176.600 -0.026 0.000 1.024 266 E CA 0.247 56.630 56.400 -0.029 0.000 0.903 266 E CB 0.927 30.618 29.700 -0.016 0.000 0.963 266 E HN 0.730 nan 8.360 nan 0.000 0.432 267 R N 3.114 123.601 120.500 -0.021 0.000 2.134 267 R HA -0.259 4.081 4.340 0.000 0.000 0.248 267 R C 0.980 177.271 176.300 -0.015 0.000 1.143 267 R CA 2.046 58.136 56.100 -0.017 0.000 0.957 267 R CB -0.016 30.276 30.300 -0.014 0.000 0.867 267 R HN 0.484 nan 8.270 nan 0.000 0.441 268 N N -0.402 118.291 118.700 -0.011 0.000 2.521 268 N HA -0.032 4.708 4.740 0.000 0.000 0.188 268 N C 0.732 176.237 175.510 -0.008 0.000 1.146 268 N CA 0.978 54.024 53.050 -0.008 0.000 0.893 268 N CB 0.566 39.051 38.487 -0.004 0.000 0.975 268 N HN 0.371 nan 8.380 nan 0.000 0.451 269 A N 0.101 122.912 122.820 -0.014 0.000 2.252 269 A HA 0.456 4.776 4.320 0.000 0.000 0.213 269 A C 2.199 179.767 177.584 -0.027 0.000 1.188 269 A CA 0.592 52.619 52.037 -0.016 0.000 0.863 269 A CB -0.066 18.925 19.000 -0.015 0.000 0.893 269 A HN 0.169 nan 8.150 nan 0.000 0.495 270 A N 0.691 123.493 122.820 -0.030 0.000 1.884 270 A HA -0.242 4.079 4.320 0.000 0.000 0.219 270 A C 1.855 179.413 177.584 -0.043 0.000 1.197 270 A CA 2.012 54.026 52.037 -0.039 0.000 0.637 270 A CB -0.443 18.539 19.000 -0.030 0.000 0.827 270 A HN 0.403 nan 8.150 nan 0.000 0.450 271 E N -0.764 119.419 120.200 -0.028 0.000 2.150 271 E HA -0.184 4.166 4.350 0.000 0.000 0.193 271 E C 2.115 178.699 176.600 -0.028 0.000 0.985 271 E CA 1.173 57.558 56.400 -0.024 0.000 0.814 271 E CB -0.392 29.304 29.700 -0.007 0.000 0.752 271 E HN 0.858 nan 8.360 nan 0.000 0.466 272 Q N 0.664 120.451 119.800 -0.023 0.000 2.119 272 Q HA -0.088 4.252 4.340 0.000 0.000 0.201 272 Q C 2.106 178.087 176.000 -0.032 0.000 0.972 272 Q CA 1.052 56.845 55.803 -0.017 0.000 0.847 272 Q CB 0.292 29.025 28.738 -0.007 0.000 0.903 272 Q HN 0.090 nan 8.270 nan 0.000 0.433 273 V N 1.086 120.970 119.914 -0.050 0.000 2.453 273 V HA -0.236 3.884 4.120 0.000 0.000 0.247 273 V C 2.336 178.361 176.094 -0.115 0.000 1.048 273 V CA 1.115 63.371 62.300 -0.073 0.000 1.049 273 V CB -0.410 31.363 31.823 -0.083 0.000 0.672 273 V HN 0.395 nan 8.190 nan 0.000 0.457 274 L N 0.025 121.162 121.223 -0.143 0.000 2.046 274 L HA -0.190 4.150 4.340 0.000 0.000 0.208 274 L C 2.675 179.355 176.870 -0.317 0.000 1.077 274 L CA 1.739 56.410 54.840 -0.283 0.000 0.747 274 L CB -0.609 41.307 42.059 -0.238 0.000 0.896 274 L HN 0.394 nan 8.230 nan 0.000 0.432 275 A N -0.468 122.286 122.820 -0.110 0.000 1.930 275 A HA -0.117 4.203 4.320 0.000 0.000 0.217 275 A C 2.454 180.050 177.584 0.019 0.000 1.175 275 A CA 1.500 53.538 52.037 0.000 0.000 0.627 275 A CB -0.547 18.470 19.000 0.027 0.000 0.815 275 A HN 0.435 nan 8.150 nan 0.000 0.443 276 A N -0.632 122.181 122.820 -0.011 0.000 1.898 276 A HA 0.042 4.362 4.320 0.000 0.000 0.216 276 A C 1.993 179.593 177.584 0.025 0.000 1.181 276 A CA 1.569 53.614 52.037 0.014 0.000 0.620 276 A CB -0.485 18.515 19.000 -0.000 0.000 0.819 276 A HN 0.374 nan 8.150 nan 0.000 0.442 277 L N -0.575 120.630 121.223 -0.029 0.000 2.017 277 L HA -0.143 4.197 4.340 0.000 0.000 0.208 277 L C 2.316 179.245 176.870 0.098 0.000 1.073 277 L CA 1.808 56.640 54.840 -0.013 0.000 0.745 277 L CB -1.306 40.686 42.059 -0.112 0.000 0.894 277 L HN 0.465 nan 8.230 nan 0.000 0.432 278 H N -1.163 117.931 119.070 0.041 0.000 2.518 278 H HA -0.003 4.553 4.556 0.000 0.000 0.289 278 H C 2.327 177.683 175.328 0.046 0.000 1.051 278 H CA 1.103 57.175 56.048 0.039 0.000 1.280 278 H CB -0.189 29.587 29.762 0.024 0.000 1.380 278 H HN 0.437 nan 8.280 nan 0.000 0.566 279 S N -0.717 115.090 115.700 0.179 0.000 2.528 279 S HA -0.061 4.409 4.470 0.000 0.000 0.219 279 S C 0.888 175.558 174.600 0.117 0.000 0.985 279 S CA -0.111 58.162 58.200 0.121 0.000 0.914 279 S CB 0.059 63.318 63.200 0.098 0.000 0.776 279 S HN 0.393 nan 8.310 nan 0.000 0.526 280 H N 1.868 120.972 119.070 0.057 0.000 2.458 280 H HA 0.340 4.896 4.556 0.000 0.000 0.330 280 H C -2.221 173.135 175.328 0.047 0.000 1.111 280 H CA -1.809 54.266 56.048 0.044 0.000 1.245 280 H CB 2.001 31.785 29.762 0.037 0.000 1.456 280 H HN -0.073 nan 8.280 nan 0.000 0.488 281 P HA -0.185 nan 4.420 nan 0.000 0.219 281 P C 1.392 178.751 177.300 0.099 0.000 1.149 281 P CA 1.257 64.310 63.100 -0.079 0.000 0.835 281 P CB 0.263 31.848 31.700 -0.193 0.000 0.778 282 L N -4.012 117.398 121.223 0.312 0.000 2.477 282 L HA 0.210 4.550 4.340 0.000 0.000 0.220 282 L C 1.806 178.761 176.870 0.142 0.000 1.106 282 L CA 0.810 55.793 54.840 0.238 0.000 0.851 282 L CB -0.335 41.886 42.059 0.271 0.000 0.994 282 L HN 0.162 nan 8.230 nan 0.000 0.462 283 G N 1.007 109.889 108.800 0.136 0.000 2.472 283 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 283 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 283 G C 0.868 175.882 174.900 0.191 0.000 2.125 283 G CA 0.134 45.343 45.100 0.182 0.000 1.637 283 G HN 0.260 nan 8.290 nan 0.000 0.548 284 K N 0.540 121.033 120.400 0.155 0.000 2.288 284 K HA 0.217 4.537 4.320 0.000 0.000 0.201 284 K C 0.718 177.392 176.600 0.124 0.000 1.048 284 K CA 1.780 58.145 56.287 0.130 0.000 0.956 284 K CB 0.149 32.672 32.500 0.039 0.000 0.746 284 K HN 0.283 nan 8.250 nan 0.000 0.461 285 D N 1.251 121.731 120.400 0.133 0.000 2.424 285 D HA 0.168 4.808 4.640 0.000 0.000 0.220 285 D C -0.264 176.131 176.300 0.158 0.000 1.150 285 D CA -0.059 54.010 54.000 0.114 0.000 0.831 285 D CB 0.656 41.496 40.800 0.067 0.000 0.981 285 D HN 0.349 nan 8.370 nan 0.000 0.500 286 A N 0.925 123.875 122.820 0.215 0.000 2.531 286 A HA 0.487 4.808 4.320 0.000 0.000 0.236 286 A C 0.337 177.983 177.584 0.104 0.000 1.062 286 A CA 0.203 52.295 52.037 0.092 0.000 0.760 286 A CB 0.381 19.350 19.000 -0.051 0.000 0.995 286 A HN 0.218 nan 8.150 nan 0.000 0.501 287 A N 1.867 124.706 122.820 0.031 0.000 2.572 287 A HA 0.608 4.928 4.320 0.000 0.000 0.295 287 A C -0.631 176.951 177.584 -0.003 0.000 1.072 287 A CA -0.583 51.472 52.037 0.031 0.000 0.691 287 A CB 0.823 19.849 19.000 0.045 0.000 1.291 287 A HN 1.357 nan 8.150 nan 0.000 0.404 288 L N 2.489 123.710 121.223 -0.004 0.000 2.410 288 L HA 0.445 4.785 4.340 0.000 0.000 0.273 288 L C 0.736 177.603 176.870 -0.004 0.000 1.144 288 L CA 0.133 54.967 54.840 -0.009 0.000 0.863 288 L CB 0.461 42.515 42.059 -0.008 0.000 1.140 288 L HN 0.780 nan 8.230 nan 0.000 0.463 289 I N 1.225 121.791 120.570 -0.007 0.000 4.526 289 I HA 0.607 4.778 4.170 0.000 0.000 0.330 289 I C 0.497 176.608 176.117 -0.009 0.000 1.323 289 I CA 0.103 61.399 61.300 -0.008 0.000 1.218 289 I CB 0.650 38.644 38.000 -0.011 0.000 1.233 289 I HN 0.587 nan 8.210 nan 0.000 0.430 290 G N 0.488 109.285 108.800 -0.005 0.000 2.489 290 G HA2 0.544 4.504 3.960 0.000 0.000 0.305 290 G HA3 0.544 4.504 3.960 0.000 0.000 0.305 290 G C -2.012 172.887 174.900 -0.002 0.000 1.311 290 G CA -0.512 44.586 45.100 -0.004 0.000 0.813 290 G HN 0.119 nan 8.290 nan 0.000 0.480 291 E N -1.187 119.012 120.200 -0.002 0.000 2.367 291 E HA 0.528 4.878 4.350 0.000 0.000 0.273 291 E C -1.154 175.445 176.600 -0.003 0.000 0.903 291 E CA -0.823 55.575 56.400 -0.004 0.000 0.764 291 E CB 3.186 32.881 29.700 -0.008 0.000 1.252 291 E HN 0.256 nan 8.360 nan 0.000 0.446 292 V N 2.556 122.465 119.914 -0.008 0.000 2.432 292 V HA 0.273 4.393 4.120 0.000 0.000 0.275 292 V C 0.247 176.332 176.094 -0.014 0.000 1.043 292 V CA -0.423 61.871 62.300 -0.011 0.000 0.925 292 V CB 0.880 32.690 31.823 -0.023 0.000 0.985 292 V HN 0.471 nan 8.190 nan 0.000 0.466 293 V N 1.912 121.817 119.914 -0.014 0.000 3.113 293 V HA 0.576 4.696 4.120 0.000 0.000 0.316 293 V C 0.898 176.984 176.094 -0.014 0.000 1.125 293 V CA -0.477 61.815 62.300 -0.013 0.000 1.026 293 V CB 1.950 33.766 31.823 -0.013 0.000 1.080 293 V HN 0.742 nan 8.190 nan 0.000 0.444 294 E N 0.773 120.966 120.200 -0.012 0.000 2.046 294 E HA -0.092 4.258 4.350 0.000 0.000 0.190 294 E C 1.377 177.971 176.600 -0.010 0.000 0.982 294 E CA 0.497 56.891 56.400 -0.011 0.000 0.800 294 E CB 0.101 29.796 29.700 -0.009 0.000 0.756 294 E HN 0.683 nan 8.360 nan 0.000 0.449 295 R N 1.957 122.451 120.500 -0.010 0.000 2.446 295 R HA -0.007 4.333 4.340 0.000 0.000 0.314 295 R C -0.515 175.777 176.300 -0.013 0.000 1.003 295 R CA 0.062 56.156 56.100 -0.009 0.000 1.018 295 R CB 0.396 30.691 30.300 -0.008 0.000 0.945 295 R HN -0.086 nan 8.270 nan 0.000 0.419 296 K N 2.819 123.213 120.400 -0.011 0.000 2.440 296 K HA 0.228 4.548 4.320 0.000 0.000 0.270 296 K C 0.117 176.706 176.600 -0.018 0.000 0.980 296 K CA 1.135 57.415 56.287 -0.013 0.000 0.953 296 K CB 0.623 33.119 32.500 -0.006 0.000 0.925 296 K HN 0.950 nan 8.250 nan 0.000 0.497 297 G N -0.541 108.241 108.800 -0.029 0.000 2.515 297 G HA2 -0.103 3.857 3.960 0.000 0.000 0.686 297 G HA3 -0.103 3.857 3.960 0.000 0.000 0.686 297 G C -1.395 173.452 174.900 -0.089 0.000 1.274 297 G CA -1.083 43.991 45.100 -0.044 0.000 0.874 297 G HN 0.393 nan 8.290 nan 0.000 0.631 298 V N 1.278 121.108 119.914 -0.140 0.000 2.398 298 V HA 0.781 4.902 4.120 0.000 0.000 0.286 298 V C 0.628 176.665 176.094 -0.094 0.000 1.026 298 V CA -0.431 61.750 62.300 -0.199 0.000 0.868 298 V CB 1.500 33.009 31.823 -0.523 0.000 0.982 298 V HN 0.827 nan 8.190 nan 0.000 0.443 299 R N 3.228 123.688 120.500 -0.068 0.000 2.750 299 R HA 0.718 5.058 4.340 0.000 0.000 0.281 299 R C -1.521 174.760 176.300 -0.032 0.000 0.972 299 R CA -0.863 55.216 56.100 -0.035 0.000 0.912 299 R CB 2.345 32.629 30.300 -0.025 0.000 1.187 299 R HN 0.576 nan 8.270 nan 0.000 0.464 300 L N 1.821 123.030 121.223 -0.023 0.000 2.313 300 L HA 0.638 4.978 4.340 0.000 0.000 0.283 300 L C -0.879 175.976 176.870 -0.025 0.000 1.013 300 L CA -0.191 54.633 54.840 -0.026 0.000 0.816 300 L CB 1.792 43.835 42.059 -0.026 0.000 1.236 300 L HN 0.786 nan 8.230 nan 0.000 0.419 301 A N 3.941 126.745 122.820 -0.027 0.000 2.302 301 A HA 0.686 5.006 4.320 0.000 0.000 0.295 301 A C 0.396 177.953 177.584 -0.044 0.000 1.235 301 A CA 0.261 52.281 52.037 -0.027 0.000 0.876 301 A CB 0.143 19.131 19.000 -0.021 0.000 1.133 301 A HN 0.918 nan 8.150 nan 0.000 0.533 302 G N 1.090 109.857 108.800 -0.055 0.000 3.075 302 G HA2 0.483 4.443 3.960 0.000 0.000 0.156 302 G HA3 0.483 4.443 3.960 0.000 0.000 0.156 302 G C -0.231 174.576 174.900 -0.155 0.000 1.403 302 G CA -0.638 44.406 45.100 -0.093 0.000 1.033 302 G HN 0.531 nan 8.290 nan 0.000 0.589 303 L N 0.128 121.189 121.223 -0.270 0.000 2.485 303 L HA 0.208 4.548 4.340 0.000 0.000 0.275 303 L C 0.157 176.717 176.870 -0.517 0.000 1.207 303 L CA 0.350 54.834 54.840 -0.594 0.000 0.855 303 L CB -0.744 40.743 42.059 -0.952 0.000 1.114 303 L HN 0.606 nan 8.230 nan 0.000 0.485 304 Y N 1.162 121.460 120.300 -0.004 0.000 4.324 304 Y HA -0.197 4.353 4.550 0.000 0.000 0.224 304 Y C 1.506 177.404 175.900 -0.004 0.000 1.113 304 Y CA 0.779 58.877 58.100 -0.004 0.000 1.887 304 Y CB -2.414 36.044 38.460 -0.004 0.000 1.602 304 Y HN 0.877 nan 8.280 nan 0.000 0.654 305 G N -1.270 107.560 108.800 0.049 0.000 2.225 305 G HA2 -0.205 3.755 3.960 0.000 0.000 0.267 305 G HA3 -0.205 3.755 3.960 0.000 0.000 0.267 305 G C -0.043 174.878 174.900 0.036 0.000 1.024 305 G CA -0.019 45.100 45.100 0.032 0.000 0.784 305 G HN 0.722 nan 8.290 nan 0.000 0.507 306 V N 0.201 120.139 119.914 0.039 0.000 2.439 306 V HA 0.281 4.401 4.120 0.000 0.000 0.271 306 V C 0.810 176.910 176.094 0.011 0.000 1.040 306 V CA 0.134 62.456 62.300 0.038 0.000 1.002 306 V CB 1.110 32.968 31.823 0.058 0.000 1.000 306 V HN 0.353 nan 8.190 nan 0.000 0.477 307 K N 5.651 126.057 120.400 0.010 0.000 2.262 307 K HA 0.505 4.825 4.320 0.000 0.000 0.282 307 K C -0.098 176.502 176.600 -0.000 0.000 1.066 307 K CA -0.073 56.214 56.287 -0.001 0.000 0.901 307 K CB 0.754 33.253 32.500 -0.002 0.000 1.089 307 K HN 0.587 nan 8.250 nan 0.000 0.476 308 R N 1.495 121.992 120.500 -0.005 0.000 2.740 308 R HA 0.345 4.686 4.340 0.000 0.000 0.282 308 R C -0.564 175.734 176.300 -0.003 0.000 0.969 308 R CA -0.904 55.195 56.100 -0.003 0.000 0.918 308 R CB 1.795 32.093 30.300 -0.003 0.000 1.175 308 R HN 0.500 nan 8.270 nan 0.000 0.464 309 T N 2.888 117.444 114.554 0.003 0.000 2.908 309 T HA 0.020 4.370 4.350 0.000 0.000 0.301 309 T C 0.199 174.912 174.700 0.021 0.000 1.019 309 T CA 0.122 62.228 62.100 0.010 0.000 1.152 309 T CB 0.305 69.183 68.868 0.017 0.000 0.966 309 T HN 0.210 nan 8.240 nan 0.000 0.540 310 L N 4.424 125.669 121.223 0.036 0.000 2.259 310 L HA 0.275 4.615 4.340 0.000 0.000 0.288 310 L C -0.188 176.775 176.870 0.156 0.000 1.051 310 L CA -0.635 54.246 54.840 0.068 0.000 0.824 310 L CB 0.602 42.698 42.059 0.063 0.000 1.206 310 L HN 0.619 nan 8.230 nan 0.000 0.429 311 D N 4.828 125.273 120.400 0.076 0.000 2.283 311 D HA 0.299 4.939 4.640 0.000 0.000 0.248 311 D C 0.137 176.394 176.300 -0.072 0.000 1.072 311 D CA -0.264 53.755 54.000 0.032 0.000 0.929 311 D CB 2.073 42.871 40.800 -0.003 0.000 1.182 311 D HN 0.392 nan 8.370 nan 0.000 0.433 312 L N 2.804 123.884 121.223 -0.238 0.000 2.456 312 L HA 0.170 4.510 4.340 0.000 0.000 0.272 312 L C -1.281 175.509 176.870 -0.133 0.000 1.189 312 L CA -1.273 53.407 54.840 -0.265 0.000 0.846 312 L CB -0.135 41.715 42.059 -0.349 0.000 1.111 312 L HN 0.242 nan 8.230 nan 0.000 0.475 318 L N 4.338 125.562 121.223 0.002 0.000 2.499 318 L HA 0.316 4.656 4.340 0.000 0.000 0.273 318 L C -1.701 175.156 176.870 -0.022 0.000 1.195 318 L CA -0.406 54.425 54.840 -0.015 0.000 0.882 318 L CB -0.193 41.847 42.059 -0.031 0.000 1.133 318 L HN 0.288 nan 8.230 nan 0.000 0.483 319 P HA 0.099 nan 4.420 nan 0.000 0.272 319 P C -0.630 176.654 177.300 -0.026 0.000 1.230 319 P CA -0.329 62.756 63.100 -0.026 0.000 0.788 319 P CB 0.387 32.074 31.700 -0.022 0.000 0.949 320 R N 0.008 120.490 120.500 -0.030 0.000 3.525 320 R HA -0.166 4.174 4.340 0.000 0.000 0.276 320 R C 1.015 177.306 176.300 -0.016 0.000 1.116 320 R CA 0.143 56.234 56.100 -0.015 0.000 0.745 320 R CB -2.442 27.867 30.300 0.014 0.000 1.185 320 R HN 0.483 nan 8.270 nan 0.000 0.454 321 I N -0.820 119.735 120.570 -0.025 0.000 2.716 321 I HA -0.110 4.060 4.170 0.000 0.000 0.259 321 I C 1.080 177.236 176.117 0.065 0.000 1.172 321 I CA 1.009 62.289 61.300 -0.034 0.000 1.478 321 I CB 0.278 38.248 38.000 -0.050 0.000 1.104 321 I HN 0.314 nan 8.210 nan 0.000 0.439 322 C N 0.000 119.329 119.300 0.049 0.000 2.653 322 C HA 0.000 4.460 4.460 0.000 0.000 0.325 322 C CA 0.000 59.062 59.018 0.074 0.000 1.963 322 C CB 0.000 27.750 27.740 0.016 0.000 2.134 322 C HN 0.000 nan 8.230 nan 0.000 0.568