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 1ljy_1_A DATA FIRST_RESID 1 DATA SEQUENCE YKLIcYYTSW SQYREGDGSC FPDAIDPFLc THVIYSFANI SNNEIDTWEW DATA SEQUENCE NDVTLYDTLN TLKNRNPKLK TLLSVGGWNF GPERFSAIAS KTQSRRTFIK DATA SEQUENCE SVPPFLRTHG FDGLDLAWLY PGRRDKRHLT ALVKEMKAEF AREAQAGTER DATA SEQUENCE LLLSAAVSAG KIAIDRGYDI AQISRHLDFI SLLTYDFHGA WRQTVGHHSP DATA SEQUENCE LFRGNSDGSS XRFSNADYAV SYMLRLGAPA NKLVMGIPTF GRSFTLASSK DATA SEQUENCE TDGGAPISGP GIPGRFTKEK GILAYYEIcD FLHGATTHRF RDQQVPYATK DATA SEQUENCE GNQWVAYDDQ ESVKNKARYL KNRQLAGAMV WALDLDDFRG TFcGQNLTFP DATA SEQUENCE LTSAVKDVLA EV 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 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.893 175.900 -0.012 0.000 1.272 1 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 1 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 2 K N 3.009 123.478 120.400 0.116 0.000 2.144 2 K HA 0.666 4.990 4.320 0.008 0.000 0.270 2 K C -1.000 175.603 176.600 0.005 0.000 1.005 2 K CA -0.730 55.555 56.287 -0.002 0.000 0.932 2 K CB 1.396 33.749 32.500 -0.243 0.000 1.021 2 K HN 0.581 nan 8.250 nan 0.000 0.462 3 L N 4.647 125.881 121.223 0.018 0.000 2.454 3 L HA 0.335 4.680 4.340 0.008 0.000 0.258 3 L C -1.415 175.466 176.870 0.019 0.000 1.025 3 L CA -0.867 53.989 54.840 0.026 0.000 0.901 3 L CB 0.739 42.824 42.059 0.044 0.000 1.210 3 L HN 0.553 nan 8.230 nan 0.000 0.457 4 I N 3.229 123.784 120.570 -0.025 0.000 2.379 4 I HA 0.131 4.306 4.170 0.008 0.000 0.290 4 I C -0.113 176.053 176.117 0.082 0.000 1.063 4 I CA 0.324 61.619 61.300 -0.007 0.000 1.351 4 I CB 0.610 38.592 38.000 -0.030 0.000 1.410 4 I HN 0.438 nan 8.210 nan 0.000 0.505 5 c N 6.691 125.316 118.600 0.042 0.000 2.281 5 c HA 0.448 5.023 4.570 0.008 0.000 0.323 5 c C -0.040 174.069 174.090 0.033 0.000 1.270 5 c CA -1.015 55.359 56.329 0.074 0.000 1.559 5 c CB -0.598 41.919 42.510 0.012 0.000 2.239 5 c HN 0.496 nan 8.230 nan 0.000 0.488 6 Y N 1.456 121.805 120.300 0.082 0.000 2.304 6 Y HA 0.376 4.931 4.550 0.008 0.000 0.327 6 Y C 0.083 175.862 175.900 -0.202 0.000 1.209 6 Y CA 0.268 58.349 58.100 -0.031 0.000 1.299 6 Y CB 0.443 38.889 38.460 -0.024 0.000 1.249 6 Y HN 0.701 nan 8.280 nan 0.000 0.519 7 Y N 2.547 122.711 120.300 -0.226 0.000 2.361 7 Y HA 0.419 4.974 4.550 0.008 0.000 0.337 7 Y C -0.495 175.017 175.900 -0.647 0.000 0.965 7 Y CA -1.267 56.602 58.100 -0.387 0.000 1.091 7 Y CB 1.114 39.425 38.460 -0.249 0.000 1.182 7 Y HN 0.648 nan 8.280 nan 0.000 0.450 8 T N 1.649 115.195 114.554 -1.680 0.000 2.806 8 T HA 0.200 4.555 4.350 0.008 0.000 0.290 8 T C 1.057 174.638 174.700 -1.866 0.000 0.966 8 T CA -0.134 60.877 62.100 -1.815 0.000 1.060 8 T CB 1.670 69.196 68.868 -2.237 0.000 0.927 8 T HN 0.745 nan 8.240 nan 0.000 0.485 9 S N 1.704 116.642 115.700 -1.270 0.000 2.365 9 S HA -0.130 4.345 4.470 0.008 0.000 0.225 9 S C 1.362 175.702 174.600 -0.433 0.000 1.039 9 S CA 1.868 59.678 58.200 -0.650 0.000 1.033 9 S CB -0.557 62.525 63.200 -0.197 0.000 0.887 9 S HN 0.976 nan 8.310 nan 0.000 0.447 10 W N 1.929 123.052 121.300 -0.295 0.000 3.204 10 W HA 0.283 4.947 4.660 0.008 0.000 0.249 10 W C 1.533 177.914 176.519 -0.231 0.000 1.322 10 W CA 0.451 57.730 57.345 -0.110 0.000 1.593 10 W CB -0.916 28.617 29.460 0.123 0.000 1.122 10 W HN 0.292 nan 8.180 nan 0.000 0.710 11 S N 0.530 115.722 115.700 -0.846 0.000 2.561 11 S HA -0.197 4.278 4.470 0.008 0.000 0.225 11 S C 1.713 175.997 174.600 -0.527 0.000 0.977 11 S CA 0.807 58.612 58.200 -0.658 0.000 0.926 11 S CB -0.666 62.024 63.200 -0.851 0.000 0.769 11 S HN 0.714 nan 8.310 nan 0.000 0.533 12 Q N -0.054 119.316 119.800 -0.716 0.000 2.230 12 Q HA -0.055 4.290 4.340 0.008 0.000 0.202 12 Q C 1.022 176.770 176.000 -0.421 0.000 0.963 12 Q CA 0.969 56.221 55.803 -0.918 0.000 0.866 12 Q CB -0.792 27.249 28.738 -1.163 0.000 0.931 12 Q HN 0.648 nan 8.270 nan 0.000 0.452 13 Y N 1.432 121.738 120.300 0.009 0.000 2.561 13 Y HA 0.145 4.700 4.550 0.008 0.000 0.291 13 Y C 0.603 176.588 175.900 0.141 0.000 1.141 13 Y CA -0.204 57.977 58.100 0.135 0.000 1.303 13 Y CB -0.025 38.549 38.460 0.190 0.000 1.015 13 Y HN -0.030 nan 8.280 nan 0.000 0.547 14 R N 2.930 123.557 120.500 0.213 0.000 2.522 14 R HA -0.014 4.331 4.340 0.008 0.000 0.284 14 R C 0.539 177.004 176.300 0.276 0.000 1.032 14 R CA -0.031 56.216 56.100 0.245 0.000 1.049 14 R CB 0.125 30.554 30.300 0.215 0.000 0.956 14 R HN 0.509 nan 8.270 nan 0.000 0.422 15 E N 1.653 122.035 120.200 0.303 0.000 2.404 15 E HA 0.243 4.597 4.350 0.008 0.000 0.261 15 E C 0.734 177.574 176.600 0.400 0.000 1.074 15 E CA -0.147 56.427 56.400 0.290 0.000 0.917 15 E CB 0.466 30.283 29.700 0.195 0.000 0.965 15 E HN 0.678 nan 8.360 nan 0.000 0.433 16 G N 3.055 112.039 108.800 0.307 0.000 2.652 16 G HA2 -0.419 3.546 3.960 0.008 0.000 0.318 16 G HA3 -0.419 3.546 3.960 0.008 0.000 0.318 16 G C 0.526 175.568 174.900 0.236 0.000 1.295 16 G CA 0.506 45.789 45.100 0.304 0.000 0.999 16 G HN 0.804 nan 8.290 nan 0.000 0.548 17 D N 1.216 121.710 120.400 0.156 0.000 2.221 17 D HA -0.085 4.560 4.640 0.008 0.000 0.204 17 D C 2.511 178.696 176.300 -0.191 0.000 0.982 17 D CA 1.752 55.708 54.000 -0.073 0.000 0.857 17 D CB -0.851 39.865 40.800 -0.139 0.000 0.934 17 D HN 0.639 nan 8.370 nan 0.000 0.475 18 G N 0.716 109.394 108.800 -0.204 0.000 2.469 18 G HA2 -0.231 3.734 3.960 0.008 0.000 0.220 18 G HA3 -0.231 3.734 3.960 0.008 0.000 0.220 18 G C 0.926 175.949 174.900 0.204 0.000 1.136 18 G CA 0.515 45.594 45.100 -0.035 0.000 0.759 18 G HN 0.279 nan 8.290 nan 0.000 0.562 19 S N -0.665 115.150 115.700 0.191 0.000 2.544 19 S HA 0.208 4.683 4.470 0.008 0.000 0.290 19 S C -0.155 174.489 174.600 0.074 0.000 1.276 19 S CA -0.236 58.025 58.200 0.101 0.000 1.075 19 S CB -0.128 63.194 63.200 0.203 0.000 0.849 19 S HN 0.461 nan 8.310 nan 0.000 0.494 20 C N 7.273 126.393 119.300 -0.299 0.000 2.431 20 C HA 0.798 5.263 4.460 0.008 0.000 0.321 20 C C -1.158 173.555 174.990 -0.462 0.000 1.202 20 C CA -0.861 57.875 59.018 -0.470 0.000 1.398 20 C CB -0.494 26.575 27.740 -1.118 0.000 2.047 20 C HN 0.844 nan 8.230 nan 0.000 0.465 21 F N 4.928 124.820 119.950 -0.096 0.000 2.556 21 F HA 0.506 5.038 4.527 0.008 0.000 0.327 21 F C -1.441 174.189 175.800 -0.284 0.000 1.059 21 F CA -2.018 55.919 58.000 -0.105 0.000 0.953 21 F CB 1.171 40.126 39.000 -0.076 0.000 1.227 21 F HN 0.338 nan 8.300 nan 0.000 0.478 22 P HA -0.221 nan 4.420 nan 0.000 0.217 22 P C 1.026 178.226 177.300 -0.167 0.000 1.148 22 P CA 1.698 64.526 63.100 -0.454 0.000 0.834 22 P CB 0.182 31.683 31.700 -0.331 0.000 0.783 23 D N -0.502 119.872 120.400 -0.042 0.000 2.192 23 D HA -0.225 4.420 4.640 0.008 0.000 0.189 23 D C 1.607 177.932 176.300 0.040 0.000 1.007 23 D CA 1.803 55.804 54.000 0.002 0.000 0.859 23 D CB -0.705 40.116 40.800 0.036 0.000 0.936 23 D HN 0.066 nan 8.370 nan 0.000 0.447 24 A N -0.602 122.270 122.820 0.087 0.000 2.252 24 A HA 0.152 4.477 4.320 0.008 0.000 0.207 24 A C 0.689 178.433 177.584 0.267 0.000 1.194 24 A CA -0.034 52.106 52.037 0.173 0.000 0.809 24 A CB -0.491 18.654 19.000 0.242 0.000 0.814 24 A HN 0.287 nan 8.150 nan 0.000 0.482 25 I N 0.637 121.295 120.570 0.147 0.000 2.395 25 I HA 0.097 4.272 4.170 0.008 0.000 0.289 25 I C -0.170 175.978 176.117 0.051 0.000 1.023 25 I CA -0.678 60.699 61.300 0.128 0.000 1.350 25 I CB 1.033 38.998 38.000 -0.059 0.000 1.409 25 I HN 0.057 nan 8.210 nan 0.000 0.507 26 D N 9.115 129.526 120.400 0.019 0.000 2.346 26 D HA 0.093 4.738 4.640 0.008 0.000 0.260 26 D C -1.670 174.559 176.300 -0.119 0.000 1.252 26 D CA -1.914 52.093 54.000 0.012 0.000 0.895 26 D CB 1.489 42.312 40.800 0.039 0.000 1.097 26 D HN 0.219 nan 8.370 nan 0.000 0.489 27 P HA -0.094 nan 4.420 nan 0.000 0.219 27 P C 0.600 177.548 177.300 -0.586 0.000 1.146 27 P CA 0.992 63.824 63.100 -0.447 0.000 0.808 27 P CB 0.039 31.358 31.700 -0.635 0.000 0.779 28 F N -2.733 117.187 119.950 -0.051 0.000 2.749 28 F HA 0.143 4.675 4.527 0.008 0.000 0.300 28 F C 1.887 177.655 175.800 -0.054 0.000 1.103 28 F CA -0.183 57.791 58.000 -0.044 0.000 1.342 28 F CB -0.818 38.167 39.000 -0.024 0.000 1.098 28 F HN -0.181 nan 8.300 nan 0.000 0.586 29 L N -0.002 121.232 121.223 0.018 0.000 1.955 29 L HA -0.129 4.216 4.340 0.008 0.000 0.213 29 L C 1.088 177.929 176.870 -0.049 0.000 1.072 29 L CA 1.384 56.193 54.840 -0.053 0.000 0.755 29 L CB -0.529 41.387 42.059 -0.239 0.000 0.888 29 L HN 0.106 nan 8.230 nan 0.000 0.432 30 c N -1.893 116.656 118.600 -0.085 0.000 2.380 30 c HA 0.504 5.079 4.570 0.008 0.000 0.393 30 c C 1.978 176.057 174.090 -0.019 0.000 1.284 30 c CA 0.061 56.367 56.329 -0.039 0.000 2.033 30 c CB 1.033 43.514 42.510 -0.049 0.000 2.165 30 c HN 0.637 nan 8.230 nan 0.000 0.540 31 T N -2.701 111.878 114.554 0.042 0.000 3.023 31 T HA 0.175 4.530 4.350 0.008 0.000 0.249 31 T C -0.040 174.594 174.700 -0.110 0.000 1.050 31 T CA 0.696 62.811 62.100 0.025 0.000 1.088 31 T CB -0.181 68.790 68.868 0.172 0.000 0.946 31 T HN 0.771 nan 8.240 nan 0.000 0.480 32 H N -0.090 118.935 119.070 -0.075 0.000 2.856 32 H HA 0.706 5.267 4.556 0.008 0.000 0.355 32 H C -1.432 173.862 175.328 -0.058 0.000 1.079 32 H CA -0.775 55.239 56.048 -0.058 0.000 1.240 32 H CB 2.051 31.772 29.762 -0.069 0.000 1.701 32 H HN 0.046 nan 8.280 nan 0.000 0.527 33 V N 4.595 124.544 119.914 0.058 0.000 2.495 33 V HA 0.380 4.505 4.120 0.008 0.000 0.298 33 V C 0.040 176.162 176.094 0.048 0.000 1.031 33 V CA -0.600 61.712 62.300 0.020 0.000 0.871 33 V CB 1.571 33.391 31.823 -0.006 0.000 0.988 33 V HN 0.645 nan 8.190 nan 0.000 0.432 34 I N 4.430 124.961 120.570 -0.066 0.000 2.354 34 I HA 0.336 4.511 4.170 0.008 0.000 0.292 34 I C -0.833 175.316 176.117 0.053 0.000 0.989 34 I CA -0.737 60.512 61.300 -0.086 0.000 1.188 34 I CB 1.378 39.058 38.000 -0.533 0.000 1.342 34 I HN 0.588 nan 8.210 nan 0.000 0.457 35 Y N 5.667 126.008 120.300 0.068 0.000 2.393 35 Y HA 0.152 4.707 4.550 0.009 0.000 0.338 35 Y C 0.493 176.396 175.900 0.005 0.000 1.029 35 Y CA 0.096 58.273 58.100 0.129 0.000 1.239 35 Y CB 0.884 39.483 38.460 0.232 0.000 1.170 35 Y HN 0.475 nan 8.280 nan 0.000 0.515 36 S N 7.661 123.039 115.700 -0.536 0.000 2.422 36 S HA 0.363 4.838 4.470 0.008 0.000 0.283 36 S C -1.517 172.723 174.600 -0.599 0.000 1.163 36 S CA -0.287 57.473 58.200 -0.734 0.000 1.054 36 S CB -0.773 61.825 63.200 -1.003 0.000 0.967 36 S HN 0.532 nan 8.310 nan 0.000 0.499 37 F N -0.311 119.691 119.950 0.086 0.000 2.117 37 F HA -0.163 4.368 4.527 0.008 0.000 0.474 37 F C 0.353 176.273 175.800 0.201 0.000 1.237 37 F CA -0.228 57.799 58.000 0.046 0.000 1.530 37 F CB -1.777 37.118 39.000 -0.175 0.000 2.435 37 F HN 0.600 nan 8.300 nan 0.000 0.727 38 A N 1.926 125.044 122.820 0.496 0.000 2.322 38 A HA 0.847 5.172 4.320 0.008 0.000 0.327 38 A C 0.034 177.955 177.584 0.562 0.000 1.134 38 A CA -0.442 51.906 52.037 0.520 0.000 0.831 38 A CB 1.564 20.765 19.000 0.335 0.000 1.288 38 A HN 0.723 nan 8.150 nan 0.000 0.472 39 N N -0.979 118.053 118.700 0.553 0.000 2.681 39 N HA 0.708 5.453 4.740 0.008 0.000 0.311 39 N C -1.095 174.564 175.510 0.248 0.000 1.303 39 N CA -0.402 52.960 53.050 0.520 0.000 0.926 39 N CB 0.775 39.424 38.487 0.270 0.000 1.136 39 N HN 0.501 nan 8.380 nan 0.000 0.592 40 I N 0.340 121.036 120.570 0.210 0.000 2.534 40 I HA 0.255 4.430 4.170 0.008 0.000 0.286 40 I C -1.103 175.013 176.117 -0.002 0.000 1.094 40 I CA -0.437 60.897 61.300 0.057 0.000 1.055 40 I CB 1.819 39.744 38.000 -0.125 0.000 1.225 40 I HN 0.258 nan 8.210 nan 0.000 0.435 41 S N 4.502 120.198 115.700 -0.007 0.000 2.561 41 S HA 0.387 4.862 4.470 0.008 0.000 0.303 41 S C 0.097 174.689 174.600 -0.014 0.000 1.110 41 S CA -0.573 57.609 58.200 -0.030 0.000 1.034 41 S CB 1.285 64.474 63.200 -0.018 0.000 1.010 41 S HN 0.811 nan 8.310 nan 0.000 0.482 42 N N 2.942 121.624 118.700 -0.030 0.000 2.740 42 N HA -0.176 4.569 4.740 0.008 0.000 0.248 42 N C -0.578 174.934 175.510 0.004 0.000 1.062 42 N CA 0.185 53.226 53.050 -0.014 0.000 0.704 42 N CB -0.923 37.565 38.487 0.002 0.000 0.968 42 N HN 0.710 nan 8.380 nan 0.000 0.547 43 N N -0.919 117.773 118.700 -0.014 0.000 2.693 43 N HA -0.194 4.551 4.740 0.008 0.000 0.249 43 N C -0.912 174.686 175.510 0.147 0.000 1.119 43 N CA 1.601 54.661 53.050 0.016 0.000 0.717 43 N CB -0.739 37.756 38.487 0.013 0.000 1.071 43 N HN 0.702 nan 8.380 nan 0.000 0.555 44 E N -0.103 120.171 120.200 0.124 0.000 2.248 44 E HA 0.426 4.781 4.350 0.008 0.000 0.267 44 E C 0.151 176.809 176.600 0.098 0.000 0.877 44 E CA -0.880 55.599 56.400 0.132 0.000 0.759 44 E CB 2.291 32.024 29.700 0.056 0.000 1.182 44 E HN 0.194 nan 8.360 nan 0.000 0.418 45 I N 1.967 122.557 120.570 0.034 0.000 2.872 45 I HA -0.045 4.130 4.170 0.008 0.000 0.291 45 I C -0.345 175.523 176.117 -0.415 0.000 1.216 45 I CA 1.187 62.402 61.300 -0.140 0.000 1.424 45 I CB 0.380 38.174 38.000 -0.343 0.000 1.351 45 I HN 0.614 nan 8.210 nan 0.000 0.592 46 D N 3.304 123.506 120.400 -0.330 0.000 2.665 46 D HA 0.322 4.967 4.640 0.008 0.000 0.287 46 D C -0.847 175.516 176.300 0.105 0.000 1.266 46 D CA -0.133 53.757 54.000 -0.183 0.000 0.830 46 D CB 1.423 42.228 40.800 0.007 0.000 1.356 46 D HN 0.637 nan 8.370 nan 0.000 0.437 47 T N -1.738 113.000 114.554 0.308 0.000 2.698 47 T HA 0.138 4.493 4.350 0.008 0.000 0.295 47 T C 0.210 175.151 174.700 0.401 0.000 1.007 47 T CA -0.211 62.132 62.100 0.404 0.000 0.980 47 T CB 0.937 69.971 68.868 0.276 0.000 1.036 47 T HN 0.554 nan 8.240 nan 0.000 0.526 48 W N -0.253 121.201 121.300 0.256 0.000 4.332 48 W HA 0.252 4.917 4.660 0.008 0.000 0.205 48 W C -0.121 176.552 176.519 0.257 0.000 0.907 48 W CA 0.038 57.542 57.345 0.264 0.000 2.184 48 W CB 0.183 29.845 29.460 0.337 0.000 0.933 48 W HN 0.569 nan 8.180 nan 0.000 0.867 49 E N 1.896 122.468 120.200 0.620 0.000 2.349 49 E HA 0.013 4.368 4.350 0.008 0.000 0.265 49 E C 1.426 178.165 176.600 0.232 0.000 1.064 49 E CA -0.062 56.608 56.400 0.450 0.000 0.886 49 E CB 0.209 30.095 29.700 0.311 0.000 1.036 49 E HN 0.271 nan 8.360 nan 0.000 0.413 50 W N 3.261 124.698 121.300 0.229 0.000 2.335 50 W HA -0.176 4.488 4.660 0.008 0.000 0.311 50 W C 0.766 177.349 176.519 0.107 0.000 1.213 50 W CA 1.123 58.556 57.345 0.146 0.000 1.274 50 W CB -1.034 28.509 29.460 0.139 0.000 1.148 50 W HN 0.391 nan 8.180 nan 0.000 0.498 51 N N 1.107 119.375 118.700 -0.721 0.000 2.322 51 N HA -0.073 4.672 4.740 0.008 0.000 0.216 51 N C 0.517 175.785 175.510 -0.403 0.000 1.144 51 N CA 0.426 53.121 53.050 -0.592 0.000 0.830 51 N CB -0.743 37.113 38.487 -1.051 0.000 1.034 51 N HN -0.013 nan 8.380 nan 0.000 0.484 52 D N 0.821 121.013 120.400 -0.348 0.000 2.123 52 D HA -0.140 4.505 4.640 0.008 0.000 0.196 52 D C 2.110 177.861 176.300 -0.914 0.000 0.992 52 D CA 1.342 55.012 54.000 -0.551 0.000 0.833 52 D CB 0.010 40.483 40.800 -0.545 0.000 0.954 52 D HN 0.288 nan 8.370 nan 0.000 0.455 53 V N -0.691 118.845 119.914 -0.629 0.000 2.324 53 V HA -0.262 3.863 4.120 0.008 0.000 0.250 53 V C 2.303 178.248 176.094 -0.249 0.000 1.060 53 V CA 2.116 64.151 62.300 -0.441 0.000 1.042 53 V CB -1.503 30.232 31.823 -0.147 0.000 0.650 53 V HN 0.060 nan 8.190 nan 0.000 0.450 54 T N 1.039 115.469 114.554 -0.206 0.000 2.701 54 T HA 0.005 4.360 4.350 0.008 0.000 0.263 54 T C 1.942 176.570 174.700 -0.119 0.000 1.040 54 T CA 1.992 64.015 62.100 -0.129 0.000 1.147 54 T CB -0.392 68.406 68.868 -0.117 0.000 0.865 54 T HN 0.389 nan 8.240 nan 0.000 0.426 55 L N -0.205 120.935 121.223 -0.139 0.000 2.083 55 L HA -0.110 4.235 4.340 0.008 0.000 0.209 55 L C 2.572 179.401 176.870 -0.069 0.000 1.083 55 L CA 1.309 56.122 54.840 -0.045 0.000 0.752 55 L CB -0.730 41.381 42.059 0.088 0.000 0.899 55 L HN 0.256 nan 8.230 nan 0.000 0.433 56 Y N 0.503 120.601 120.300 -0.337 0.000 2.151 56 Y HA -0.312 4.243 4.550 0.008 0.000 0.284 56 Y C 2.521 178.213 175.900 -0.346 0.000 1.166 56 Y CA 1.507 59.358 58.100 -0.415 0.000 1.163 56 Y CB -0.840 37.401 38.460 -0.365 0.000 0.974 56 Y HN 0.328 nan 8.280 nan 0.000 0.511 57 D N -0.981 119.385 120.400 -0.056 0.000 2.103 57 D HA -0.123 4.522 4.640 0.008 0.000 0.199 57 D C 1.987 178.221 176.300 -0.110 0.000 0.978 57 D CA 1.921 55.867 54.000 -0.091 0.000 0.829 57 D CB -0.122 40.644 40.800 -0.058 0.000 0.981 57 D HN 0.202 nan 8.370 nan 0.000 0.464 58 T N 0.558 115.057 114.554 -0.092 0.000 2.665 58 T HA -0.201 4.154 4.350 0.008 0.000 0.268 58 T C 1.889 176.518 174.700 -0.119 0.000 1.035 58 T CA 1.446 63.491 62.100 -0.091 0.000 1.151 58 T CB -0.508 68.323 68.868 -0.062 0.000 0.862 58 T HN 0.148 nan 8.240 nan 0.000 0.438 59 L N 1.282 122.423 121.223 -0.136 0.000 2.056 59 L HA 0.031 4.375 4.340 0.008 0.000 0.207 59 L C 1.840 178.595 176.870 -0.193 0.000 1.078 59 L CA 1.795 56.536 54.840 -0.164 0.000 0.749 59 L CB -0.664 41.320 42.059 -0.125 0.000 0.901 59 L HN 0.202 nan 8.230 nan 0.000 0.433 60 N N -1.512 117.042 118.700 -0.244 0.000 2.550 60 N HA -0.148 4.597 4.740 0.008 0.000 0.186 60 N C 1.505 176.899 175.510 -0.194 0.000 1.110 60 N CA 0.940 53.828 53.050 -0.270 0.000 0.912 60 N CB -0.015 38.251 38.487 -0.369 0.000 0.968 60 N HN 0.606 nan 8.380 nan 0.000 0.448 61 T N -0.917 113.543 114.554 -0.157 0.000 2.985 61 T HA 0.022 4.377 4.350 0.008 0.000 0.266 61 T C 1.731 176.350 174.700 -0.134 0.000 1.076 61 T CA 0.378 62.402 62.100 -0.127 0.000 1.135 61 T CB -0.266 68.543 68.868 -0.098 0.000 0.890 61 T HN 0.121 nan 8.240 nan 0.000 0.480 62 L N 0.222 121.353 121.223 -0.154 0.000 2.263 62 L HA -0.083 4.261 4.340 0.008 0.000 0.216 62 L C 2.707 179.451 176.870 -0.210 0.000 1.111 62 L CA 1.438 56.169 54.840 -0.181 0.000 0.773 62 L CB -0.517 41.426 42.059 -0.193 0.000 0.906 62 L HN 0.299 nan 8.230 nan 0.000 0.439 63 K N -0.432 119.859 120.400 -0.182 0.000 2.439 63 K HA -0.056 4.268 4.320 0.008 0.000 0.197 63 K C 1.681 178.201 176.600 -0.134 0.000 1.041 63 K CA 0.392 56.577 56.287 -0.170 0.000 0.970 63 K CB -0.019 32.389 32.500 -0.154 0.000 0.773 63 K HN 0.282 nan 8.250 nan 0.000 0.479 64 N N 0.685 119.314 118.700 -0.118 0.000 2.216 64 N HA -0.064 4.681 4.740 0.008 0.000 0.183 64 N C 1.437 176.910 175.510 -0.062 0.000 1.017 64 N CA 0.904 53.906 53.050 -0.079 0.000 0.861 64 N CB 0.134 38.580 38.487 -0.068 0.000 0.986 64 N HN 0.146 nan 8.380 nan 0.000 0.428 65 R N 0.152 120.595 120.500 -0.095 0.000 2.161 65 R HA 0.081 4.426 4.340 0.008 0.000 0.213 65 R C -0.005 176.240 176.300 -0.091 0.000 1.055 65 R CA 0.408 56.474 56.100 -0.057 0.000 0.996 65 R CB 0.023 30.271 30.300 -0.087 0.000 0.901 65 R HN 0.084 nan 8.270 nan 0.000 0.456 66 N N 0.266 118.809 118.700 -0.261 0.000 2.664 66 N HA 0.177 4.922 4.740 0.008 0.000 0.257 66 N C -2.341 173.086 175.510 -0.140 0.000 1.108 66 N CA -2.126 50.771 53.050 -0.256 0.000 0.822 66 N CB 1.654 39.731 38.487 -0.682 0.000 1.199 66 N HN -0.263 nan 8.380 nan 0.000 0.529 67 P HA -0.192 nan 4.420 nan 0.000 0.217 67 P C 0.531 177.792 177.300 -0.065 0.000 1.151 67 P CA 1.554 64.624 63.100 -0.050 0.000 0.849 67 P CB 0.338 32.029 31.700 -0.014 0.000 0.787 68 K N -1.296 119.071 120.400 -0.055 0.000 2.365 68 K HA 0.048 4.373 4.320 0.008 0.000 0.197 68 K C 0.976 177.498 176.600 -0.131 0.000 1.042 68 K CA -0.044 56.201 56.287 -0.070 0.000 0.987 68 K CB -0.351 32.130 32.500 -0.031 0.000 0.779 68 K HN 0.174 nan 8.250 nan 0.000 0.484 69 L N 2.854 123.982 121.223 -0.159 0.000 2.559 69 L HA -0.019 4.326 4.340 0.008 0.000 0.274 69 L C -0.492 176.252 176.870 -0.210 0.000 1.205 69 L CA 1.086 55.803 54.840 -0.205 0.000 0.907 69 L CB 0.180 42.102 42.059 -0.228 0.000 1.153 69 L HN 0.096 nan 8.230 nan 0.000 0.490 70 K N 3.686 123.913 120.400 -0.288 0.000 2.259 70 K HA 0.488 4.813 4.320 0.008 0.000 0.252 70 K C -0.339 176.196 176.600 -0.109 0.000 0.936 70 K CA -0.630 55.521 56.287 -0.227 0.000 0.810 70 K CB 2.125 34.428 32.500 -0.329 0.000 1.143 70 K HN 0.716 nan 8.250 nan 0.000 0.427 71 T N -0.214 114.341 114.554 0.002 0.000 2.908 71 T HA 0.731 5.086 4.350 0.008 0.000 0.290 71 T C -0.600 174.274 174.700 0.290 0.000 1.034 71 T CA -0.904 61.270 62.100 0.122 0.000 1.010 71 T CB 0.974 69.875 68.868 0.055 0.000 1.068 71 T HN 0.234 nan 8.240 nan 0.000 0.481 72 L N 1.337 122.753 121.223 0.322 0.000 2.393 72 L HA 0.717 5.062 4.340 0.008 0.000 0.260 72 L C -1.076 175.810 176.870 0.027 0.000 1.002 72 L CA -0.975 54.003 54.840 0.230 0.000 0.818 72 L CB 1.982 44.153 42.059 0.187 0.000 1.369 72 L HN 0.707 nan 8.230 nan 0.000 0.412 73 L N 0.545 121.570 121.223 -0.331 0.000 2.317 73 L HA 0.768 5.113 4.340 0.008 0.000 0.281 73 L C -0.189 176.643 176.870 -0.063 0.000 1.024 73 L CA 0.232 54.781 54.840 -0.484 0.000 0.810 73 L CB 1.835 43.270 42.059 -1.041 0.000 1.240 73 L HN 0.594 nan 8.230 nan 0.000 0.427 74 S N 3.447 119.209 115.700 0.103 0.000 2.451 74 S HA 0.757 5.231 4.470 0.008 0.000 0.301 74 S C -0.834 173.967 174.600 0.334 0.000 1.116 74 S CA -0.629 57.728 58.200 0.260 0.000 1.093 74 S CB 0.877 64.329 63.200 0.420 0.000 1.017 74 S HN 0.463 nan 8.310 nan 0.000 0.482 75 V N 4.603 124.667 119.914 0.250 0.000 2.539 75 V HA 0.900 5.025 4.120 0.008 0.000 0.292 75 V C 1.255 177.333 176.094 -0.027 0.000 1.045 75 V CA 0.384 62.765 62.300 0.135 0.000 0.945 75 V CB 0.305 32.217 31.823 0.147 0.000 0.993 75 V HN 1.305 nan 8.190 nan 0.000 0.464 76 G N 2.331 110.869 108.800 -0.436 0.000 2.594 76 G HA2 0.468 4.432 3.960 0.008 0.000 0.217 76 G HA3 0.468 4.432 3.960 0.008 0.000 0.217 76 G C 0.314 174.667 174.900 -0.913 0.000 1.163 76 G CA -0.123 44.537 45.100 -0.733 0.000 1.074 76 G HN 2.576 nan 8.290 nan 0.000 0.589 77 G N -2.850 105.198 108.800 -1.253 0.000 2.462 77 G HA2 0.135 4.100 3.960 0.008 0.000 0.685 77 G HA3 0.135 4.100 3.960 0.008 0.000 0.685 77 G C 0.572 174.929 174.900 -0.904 0.000 1.295 77 G CA 0.529 44.411 45.100 -2.032 0.000 0.941 77 G HN 1.308 nan 8.290 nan 0.000 0.554 78 W N -0.115 120.951 121.300 -0.390 0.000 2.476 78 W HA 0.010 4.676 4.660 0.009 0.000 0.281 78 W C 1.883 178.363 176.519 -0.064 0.000 1.230 78 W CA 1.176 58.427 57.345 -0.157 0.000 1.287 78 W CB -0.262 29.142 29.460 -0.094 0.000 1.108 78 W HN 0.493 nan 8.180 nan 0.000 0.567 79 N N -0.044 118.742 118.700 0.145 0.000 2.421 79 N HA -0.009 4.736 4.740 0.008 0.000 0.201 79 N C -0.794 174.898 175.510 0.302 0.000 1.198 79 N CA 0.322 53.485 53.050 0.189 0.000 0.838 79 N CB -0.587 38.007 38.487 0.179 0.000 1.011 79 N HN -0.141 nan 8.380 nan 0.000 0.463 80 F N 0.616 120.598 119.950 0.053 0.000 2.403 80 F HA 0.512 5.044 4.527 0.008 0.000 0.355 80 F C 0.669 176.474 175.800 0.008 0.000 1.119 80 F CA -1.376 56.663 58.000 0.064 0.000 1.007 80 F CB 0.731 39.727 39.000 -0.007 0.000 1.194 80 F HN -0.054 nan 8.300 nan 0.000 0.443 81 G N 6.796 115.546 108.800 -0.084 0.000 2.299 81 G HA2 0.176 4.141 3.960 0.008 0.000 0.256 81 G HA3 0.176 4.141 3.960 0.008 0.000 0.256 81 G C -1.981 172.986 174.900 0.112 0.000 1.259 81 G CA -0.947 44.154 45.100 0.003 0.000 0.943 81 G HN 0.563 nan 8.290 nan 0.000 0.479 82 P HA -0.140 nan 4.420 nan 0.000 0.218 82 P C 1.352 178.768 177.300 0.195 0.000 1.146 82 P CA 1.113 64.387 63.100 0.289 0.000 0.813 82 P CB 0.356 32.295 31.700 0.399 0.000 0.778 83 E N 0.163 120.428 120.200 0.107 0.000 2.038 83 E HA -0.208 4.147 4.350 0.008 0.000 0.195 83 E C 2.026 178.609 176.600 -0.028 0.000 1.000 83 E CA 1.314 57.744 56.400 0.051 0.000 0.803 83 E CB -1.013 28.692 29.700 0.009 0.000 0.750 83 E HN 0.397 nan 8.360 nan 0.000 0.448 84 R N -0.089 120.344 120.500 -0.111 0.000 2.096 84 R HA -0.102 4.243 4.340 0.008 0.000 0.235 84 R C 2.123 178.303 176.300 -0.199 0.000 1.127 84 R CA 1.356 57.329 56.100 -0.211 0.000 0.968 84 R CB -0.744 29.305 30.300 -0.419 0.000 0.861 84 R HN 0.109 nan 8.270 nan 0.000 0.440 85 F N 2.108 121.910 119.950 -0.246 0.000 2.075 85 F HA -0.163 4.369 4.527 0.008 0.000 0.297 85 F C 2.842 178.186 175.800 -0.760 0.000 1.113 85 F CA 1.601 59.234 58.000 -0.611 0.000 1.218 85 F CB -0.644 37.608 39.000 -1.247 0.000 0.984 85 F HN 0.015 nan 8.300 nan 0.000 0.472 86 S N -0.336 115.202 115.700 -0.270 0.000 2.387 86 S HA -0.255 4.220 4.470 0.008 0.000 0.230 86 S C 2.226 176.809 174.600 -0.028 0.000 1.035 86 S CA 1.351 59.567 58.200 0.025 0.000 1.014 86 S CB -0.655 62.702 63.200 0.260 0.000 0.836 86 S HN 0.408 nan 8.310 nan 0.000 0.466 87 A N 1.106 123.875 122.820 -0.085 0.000 2.014 87 A HA 0.082 4.407 4.320 0.008 0.000 0.218 87 A C 1.947 179.449 177.584 -0.137 0.000 1.163 87 A CA 1.079 53.057 52.037 -0.098 0.000 0.652 87 A CB -0.412 18.528 19.000 -0.100 0.000 0.808 87 A HN 0.589 nan 8.150 nan 0.000 0.449 88 I N -0.416 120.037 120.570 -0.196 0.000 2.500 88 I HA -0.093 4.082 4.170 0.008 0.000 0.252 88 I C 2.637 178.668 176.117 -0.144 0.000 1.142 88 I CA 1.371 62.542 61.300 -0.214 0.000 1.451 88 I CB -1.523 36.237 38.000 -0.400 0.000 1.093 88 I HN 0.325 nan 8.210 nan 0.000 0.430 89 A N 0.192 122.941 122.820 -0.118 0.000 2.123 89 A HA -0.002 4.323 4.320 0.008 0.000 0.214 89 A C 2.462 179.947 177.584 -0.165 0.000 1.152 89 A CA 1.003 53.033 52.037 -0.011 0.000 0.728 89 A CB -0.298 18.814 19.000 0.187 0.000 0.814 89 A HN 0.359 nan 8.150 nan 0.000 0.464 90 S N -0.087 115.428 115.700 -0.308 0.000 2.388 90 S HA 0.027 4.502 4.470 0.008 0.000 0.223 90 S C 0.628 175.038 174.600 -0.316 0.000 1.034 90 S CA 0.740 58.567 58.200 -0.620 0.000 0.963 90 S CB -0.078 62.899 63.200 -0.371 0.000 0.827 90 S HN 0.482 nan 8.310 nan 0.000 0.481 91 K N 2.653 122.956 120.400 -0.162 0.000 2.310 91 K HA 0.178 4.503 4.320 0.008 0.000 0.290 91 K C 1.236 177.807 176.600 -0.049 0.000 1.077 91 K CA 0.015 56.252 56.287 -0.084 0.000 0.922 91 K CB 0.762 33.225 32.500 -0.061 0.000 1.057 91 K HN 0.293 nan 8.250 nan 0.000 0.479 92 T N 0.175 114.715 114.554 -0.023 0.000 2.869 92 T HA -0.313 4.041 4.350 0.008 0.000 0.270 92 T C 1.456 176.164 174.700 0.014 0.000 1.082 92 T CA 1.636 63.741 62.100 0.008 0.000 1.123 92 T CB -0.196 68.684 68.868 0.020 0.000 0.856 92 T HN 0.687 nan 8.240 nan 0.000 0.499 93 Q N 1.100 120.902 119.800 0.004 0.000 2.016 93 Q HA -0.026 4.318 4.340 0.008 0.000 0.200 93 Q C 2.523 178.532 176.000 0.015 0.000 0.978 93 Q CA 1.699 57.507 55.803 0.009 0.000 0.833 93 Q CB -0.621 28.117 28.738 0.000 0.000 0.895 93 Q HN 0.530 nan 8.270 nan 0.000 0.427 94 S N 1.132 116.832 115.700 0.000 0.000 2.368 94 S HA -0.151 4.324 4.470 0.008 0.000 0.224 94 S C 1.896 176.523 174.600 0.046 0.000 1.029 94 S CA 1.310 59.511 58.200 0.001 0.000 0.988 94 S CB -0.318 62.855 63.200 -0.045 0.000 0.838 94 S HN 0.412 nan 8.310 nan 0.000 0.462 95 R N 1.638 122.165 120.500 0.045 0.000 2.080 95 R HA -0.066 4.278 4.340 0.008 0.000 0.236 95 R C 2.534 178.922 176.300 0.146 0.000 1.137 95 R CA 1.461 57.627 56.100 0.110 0.000 0.943 95 R CB -0.259 30.091 30.300 0.082 0.000 0.846 95 R HN 0.253 nan 8.270 nan 0.000 0.431 96 R N -0.250 120.302 120.500 0.086 0.000 2.091 96 R HA -0.123 4.222 4.340 0.008 0.000 0.238 96 R C 1.828 178.170 176.300 0.070 0.000 1.136 96 R CA 2.160 58.300 56.100 0.067 0.000 0.959 96 R CB -0.499 29.827 30.300 0.043 0.000 0.856 96 R HN 0.295 nan 8.270 nan 0.000 0.437 97 T N 1.034 115.634 114.554 0.077 0.000 2.652 97 T HA -0.186 4.169 4.350 0.008 0.000 0.267 97 T C 1.359 176.121 174.700 0.103 0.000 1.039 97 T CA 1.681 63.826 62.100 0.074 0.000 1.153 97 T CB -0.452 68.455 68.868 0.065 0.000 0.863 97 T HN 0.317 nan 8.240 nan 0.000 0.428 98 F N 1.775 121.717 119.950 -0.014 0.000 2.069 98 F HA -0.096 4.436 4.527 0.008 0.000 0.298 98 F C 1.986 177.794 175.800 0.013 0.000 1.113 98 F CA 0.967 58.954 58.000 -0.022 0.000 1.214 98 F CB -0.691 38.279 39.000 -0.051 0.000 0.978 98 F HN 0.121 nan 8.300 nan 0.000 0.474 99 I N 0.425 120.920 120.570 -0.124 0.000 2.091 99 I HA -0.359 3.816 4.170 0.008 0.000 0.239 99 I C 2.585 178.628 176.117 -0.123 0.000 1.061 99 I CA 1.690 62.870 61.300 -0.200 0.000 1.317 99 I CB -0.689 37.298 38.000 -0.022 0.000 1.031 99 I HN 0.075 nan 8.210 nan 0.000 0.401 100 K N 0.759 121.137 120.400 -0.036 0.000 2.218 100 K HA -0.197 4.128 4.320 0.008 0.000 0.205 100 K C 2.226 178.818 176.600 -0.014 0.000 1.046 100 K CA 1.920 58.206 56.287 -0.003 0.000 0.933 100 K CB -0.212 32.298 32.500 0.016 0.000 0.728 100 K HN 0.480 nan 8.250 nan 0.000 0.454 101 S N -0.439 115.227 115.700 -0.056 0.000 2.461 101 S HA -0.034 4.441 4.470 0.008 0.000 0.228 101 S C 2.045 176.627 174.600 -0.031 0.000 1.005 101 S CA 0.559 58.740 58.200 -0.031 0.000 0.942 101 S CB -0.136 63.047 63.200 -0.030 0.000 0.776 101 S HN -0.019 nan 8.310 nan 0.000 0.514 102 V N 3.446 123.291 119.914 -0.114 0.000 2.223 102 V HA -0.051 4.074 4.120 0.008 0.000 0.244 102 V C -0.227 175.900 176.094 0.055 0.000 1.045 102 V CA 1.924 64.201 62.300 -0.040 0.000 1.000 102 V CB -1.817 29.961 31.823 -0.075 0.000 0.635 102 V HN 0.370 nan 8.190 nan 0.000 0.445 103 P HA -0.155 nan 4.420 nan 0.000 0.217 103 P C -1.375 175.914 177.300 -0.019 0.000 1.162 103 P CA 2.290 65.328 63.100 -0.102 0.000 0.901 103 P CB -1.555 30.079 31.700 -0.111 0.000 0.793 104 P HA -0.181 nan 4.420 nan 0.000 0.214 104 P C 1.671 179.019 177.300 0.079 0.000 1.163 104 P CA 1.107 64.230 63.100 0.038 0.000 0.889 104 P CB -0.600 31.136 31.700 0.061 0.000 0.790 105 F N -0.209 119.752 119.950 0.020 0.000 2.065 105 F HA -0.227 4.305 4.527 0.008 0.000 0.298 105 F C 1.997 177.887 175.800 0.150 0.000 1.112 105 F CA 1.529 59.593 58.000 0.106 0.000 1.212 105 F CB -1.061 38.024 39.000 0.143 0.000 0.975 105 F HN -0.243 nan 8.300 nan 0.000 0.476 106 L N 0.196 121.584 121.223 0.275 0.000 2.012 106 L HA -0.217 4.128 4.340 0.008 0.000 0.210 106 L C 2.539 179.452 176.870 0.073 0.000 1.073 106 L CA 1.703 56.666 54.840 0.206 0.000 0.748 106 L CB -1.022 41.100 42.059 0.105 0.000 0.891 106 L HN 0.002 nan 8.230 nan 0.000 0.431 107 R N -1.040 119.449 120.500 -0.018 0.000 2.083 107 R HA -0.126 4.219 4.340 0.008 0.000 0.237 107 R C 2.262 178.484 176.300 -0.130 0.000 1.137 107 R CA 1.900 57.957 56.100 -0.071 0.000 0.951 107 R CB -1.073 29.182 30.300 -0.076 0.000 0.851 107 R HN 0.318 nan 8.270 nan 0.000 0.434 108 T N 0.048 114.476 114.554 -0.208 0.000 2.737 108 T HA -0.150 4.205 4.350 0.008 0.000 0.269 108 T C 1.164 175.574 174.700 -0.483 0.000 1.040 108 T CA 1.620 63.492 62.100 -0.381 0.000 1.142 108 T CB -0.270 68.260 68.868 -0.562 0.000 0.861 108 T HN 0.374 nan 8.240 nan 0.000 0.456 109 H N -0.585 118.385 119.070 -0.167 0.000 2.592 109 H HA 0.342 4.903 4.556 0.008 0.000 0.265 109 H C 1.868 177.002 175.328 -0.324 0.000 0.955 109 H CA 0.705 56.637 56.048 -0.192 0.000 1.175 109 H CB 0.355 30.044 29.762 -0.122 0.000 1.433 109 H HN 0.527 nan 8.280 nan 0.000 0.537 110 G N 0.741 109.431 108.800 -0.183 0.000 2.131 110 G HA2 -0.224 3.741 3.960 0.008 0.000 0.201 110 G HA3 -0.224 3.741 3.960 0.008 0.000 0.201 110 G C -0.390 174.322 174.900 -0.312 0.000 1.000 110 G CA -0.460 44.492 45.100 -0.246 0.000 0.680 110 G HN 0.133 nan 8.290 nan 0.000 0.514 111 F N 1.012 120.903 119.950 -0.099 0.000 2.384 111 F HA 0.414 4.946 4.527 0.008 0.000 0.338 111 F C 1.279 177.041 175.800 -0.064 0.000 1.103 111 F CA -0.521 57.428 58.000 -0.085 0.000 1.157 111 F CB 0.993 39.943 39.000 -0.083 0.000 1.167 111 F HN 0.018 nan 8.300 nan 0.000 0.529 112 D N 1.538 122.034 120.400 0.159 0.000 2.339 112 D HA 0.237 4.882 4.640 0.008 0.000 0.217 112 D C 0.728 177.096 176.300 0.114 0.000 1.050 112 D CA 0.419 54.468 54.000 0.083 0.000 0.856 112 D CB 0.578 41.409 40.800 0.051 0.000 0.922 112 D HN 0.660 nan 8.370 nan 0.000 0.518 113 G N 0.503 109.401 108.800 0.163 0.000 2.368 113 G HA2 0.368 4.333 3.960 0.008 0.000 0.293 113 G HA3 0.368 4.333 3.960 0.008 0.000 0.293 113 G C -2.242 172.760 174.900 0.169 0.000 1.467 113 G CA -0.837 44.368 45.100 0.176 0.000 0.804 113 G HN 0.054 nan 8.290 nan 0.000 0.535 114 L N 0.260 121.632 121.223 0.248 0.000 2.334 114 L HA 0.872 5.216 4.340 0.008 0.000 0.276 114 L C -1.076 175.877 176.870 0.138 0.000 1.014 114 L CA -0.628 54.326 54.840 0.190 0.000 0.815 114 L CB 2.138 44.375 42.059 0.297 0.000 1.268 114 L HN 0.600 nan 8.230 nan 0.000 0.428 115 D N 3.553 124.022 120.400 0.114 0.000 2.481 115 D HA 0.342 4.987 4.640 0.008 0.000 0.246 115 D C -1.195 175.191 176.300 0.143 0.000 1.109 115 D CA -0.201 53.858 54.000 0.097 0.000 0.845 115 D CB 0.970 41.847 40.800 0.128 0.000 1.160 115 D HN 0.533 nan 8.370 nan 0.000 0.534 116 L N 3.282 124.566 121.223 0.101 0.000 2.385 116 L HA 0.462 4.807 4.340 0.008 0.000 0.281 116 L C 0.674 177.573 176.870 0.048 0.000 1.106 116 L CA -0.472 54.433 54.840 0.109 0.000 0.856 116 L CB 1.016 43.128 42.059 0.087 0.000 1.186 116 L HN 0.583 nan 8.230 nan 0.000 0.453 117 A N 4.323 127.158 122.820 0.024 0.000 3.003 117 A HA 0.079 4.404 4.320 0.008 0.000 0.301 117 A C -0.143 177.261 177.584 -0.300 0.000 1.280 117 A CA -0.529 51.439 52.037 -0.115 0.000 0.973 117 A CB -0.199 18.783 19.000 -0.030 0.000 1.110 117 A HN 0.766 nan 8.150 nan 0.000 0.590 118 W N 1.813 122.726 121.300 -0.647 0.000 2.812 118 W HA 0.166 4.831 4.660 0.008 0.000 0.376 118 W C -0.727 175.432 176.519 -0.599 0.000 1.309 118 W CA -0.481 56.276 57.345 -0.981 0.000 1.479 118 W CB -0.336 28.402 29.460 -1.203 0.000 1.595 118 W HN 0.318 nan 8.180 nan 0.000 0.508 119 L N 9.674 130.773 121.223 -0.205 0.000 2.536 119 L HA -0.051 4.294 4.340 0.008 0.000 0.282 119 L C -0.546 176.105 176.870 -0.364 0.000 1.174 119 L CA -0.178 54.306 54.840 -0.593 0.000 0.989 119 L CB -1.011 40.512 42.059 -0.894 0.000 1.311 119 L HN 0.280 nan 8.230 nan 0.000 0.455 120 Y N 2.026 122.299 120.300 -0.046 0.000 2.772 120 Y HA -0.145 4.410 4.550 0.008 0.000 0.057 120 Y C -2.153 173.558 175.900 -0.314 0.000 1.956 120 Y CA -1.293 56.731 58.100 -0.126 0.000 1.202 120 Y CB -1.833 36.629 38.460 0.004 0.000 1.862 120 Y HN 0.479 nan 8.280 nan 0.000 0.294 121 P HA 0.453 nan 4.420 nan 0.000 0.281 121 P C 0.686 177.730 177.300 -0.426 0.000 1.249 121 P CA 0.231 62.781 63.100 -0.917 0.000 0.810 121 P CB 1.636 32.276 31.700 -1.766 0.000 1.008 122 G N 1.164 109.838 108.800 -0.209 0.000 2.537 122 G HA2 0.160 4.125 3.960 0.008 0.000 0.297 122 G HA3 0.160 4.125 3.960 0.008 0.000 0.297 122 G C 0.960 175.772 174.900 -0.147 0.000 1.310 122 G CA -0.627 44.402 45.100 -0.117 0.000 1.027 122 G HN 0.508 nan 8.290 nan 0.000 0.505 123 R N -0.583 119.862 120.500 -0.090 0.000 2.117 123 R HA -0.091 4.254 4.340 0.008 0.000 0.243 123 R C 2.162 178.412 176.300 -0.083 0.000 1.143 123 R CA 1.333 57.382 56.100 -0.085 0.000 0.968 123 R CB -0.133 30.137 30.300 -0.050 0.000 0.863 123 R HN 0.494 nan 8.270 nan 0.000 0.444 124 R N -0.291 120.181 120.500 -0.046 0.000 2.319 124 R HA 0.017 4.362 4.340 0.008 0.000 0.204 124 R C 0.597 176.898 176.300 0.002 0.000 0.954 124 R CA 0.276 56.365 56.100 -0.018 0.000 1.066 124 R CB 0.271 30.593 30.300 0.038 0.000 0.991 124 R HN 0.240 nan 8.270 nan 0.000 0.486 125 D N 0.203 120.566 120.400 -0.061 0.000 2.431 125 D HA -0.032 4.613 4.640 0.008 0.000 0.227 125 D C 1.461 177.629 176.300 -0.220 0.000 1.030 125 D CA 0.333 54.305 54.000 -0.046 0.000 0.897 125 D CB 0.247 40.944 40.800 -0.171 0.000 1.058 125 D HN -0.002 nan 8.370 nan 0.000 0.500 126 K N 1.386 121.610 120.400 -0.293 0.000 2.066 126 K HA -0.267 4.058 4.320 0.008 0.000 0.221 126 K C 2.081 178.559 176.600 -0.203 0.000 1.056 126 K CA 1.441 57.564 56.287 -0.273 0.000 0.950 126 K CB 0.032 32.412 32.500 -0.201 0.000 0.726 126 K HN -0.041 nan 8.250 nan 0.000 0.456 127 R N -0.343 120.015 120.500 -0.237 0.000 2.096 127 R HA -0.169 4.176 4.340 0.008 0.000 0.240 127 R C 2.295 178.489 176.300 -0.178 0.000 1.139 127 R CA 1.980 57.932 56.100 -0.246 0.000 0.952 127 R CB -0.397 29.676 30.300 -0.378 0.000 0.854 127 R HN 0.512 nan 8.270 nan 0.000 0.436 128 H N 0.329 119.416 119.070 0.029 0.000 2.395 128 H HA -0.090 4.471 4.556 0.008 0.000 0.299 128 H C 2.134 177.536 175.328 0.123 0.000 1.070 128 H CA 0.961 57.065 56.048 0.094 0.000 1.356 128 H CB -0.448 29.410 29.762 0.160 0.000 1.401 128 H HN 0.218 nan 8.280 nan 0.000 0.524 129 L N 0.673 121.987 121.223 0.152 0.000 2.012 129 L HA -0.213 4.132 4.340 0.008 0.000 0.210 129 L C 2.173 179.094 176.870 0.086 0.000 1.073 129 L CA 1.680 56.573 54.840 0.089 0.000 0.748 129 L CB -0.437 41.463 42.059 -0.265 0.000 0.891 129 L HN 0.216 nan 8.230 nan 0.000 0.431 130 T N 0.044 114.619 114.554 0.036 0.000 2.684 130 T HA -0.224 4.131 4.350 0.008 0.000 0.267 130 T C 1.884 176.634 174.700 0.083 0.000 1.036 130 T CA 1.393 63.528 62.100 0.058 0.000 1.148 130 T CB -0.433 68.453 68.868 0.031 0.000 0.863 130 T HN 0.582 nan 8.240 nan 0.000 0.436 131 A N 1.465 124.344 122.820 0.097 0.000 1.883 131 A HA -0.059 4.266 4.320 0.008 0.000 0.217 131 A C 2.252 179.890 177.584 0.090 0.000 1.186 131 A CA 1.502 53.597 52.037 0.096 0.000 0.624 131 A CB -0.934 18.153 19.000 0.145 0.000 0.822 131 A HN 0.393 nan 8.150 nan 0.000 0.444 132 L N 0.142 121.451 121.223 0.143 0.000 1.990 132 L HA -0.161 4.184 4.340 0.008 0.000 0.213 132 L C 2.444 179.361 176.870 0.080 0.000 1.072 132 L CA 2.303 57.236 54.840 0.155 0.000 0.755 132 L CB -0.818 41.393 42.059 0.254 0.000 0.889 132 L HN 0.177 nan 8.230 nan 0.000 0.432 133 V N -0.324 119.631 119.914 0.069 0.000 2.343 133 V HA -0.310 3.815 4.120 0.008 0.000 0.247 133 V C 2.614 178.660 176.094 -0.079 0.000 1.051 133 V CA 2.048 64.356 62.300 0.012 0.000 1.036 133 V CB -0.697 31.167 31.823 0.069 0.000 0.654 133 V HN 0.462 nan 8.190 nan 0.000 0.451 134 K N 0.050 120.390 120.400 -0.102 0.000 1.987 134 K HA -0.241 4.084 4.320 0.008 0.000 0.216 134 K C 2.182 178.635 176.600 -0.245 0.000 1.051 134 K CA 2.181 58.270 56.287 -0.331 0.000 0.942 134 K CB -0.299 32.069 32.500 -0.220 0.000 0.722 134 K HN 0.596 nan 8.250 nan 0.000 0.444 135 E N 0.246 120.373 120.200 -0.122 0.000 2.077 135 E HA -0.197 4.157 4.350 0.008 0.000 0.193 135 E C 2.148 178.677 176.600 -0.118 0.000 0.989 135 E CA 0.872 57.222 56.400 -0.084 0.000 0.800 135 E CB -0.081 29.607 29.700 -0.020 0.000 0.746 135 E HN 0.226 nan 8.360 nan 0.000 0.452 136 M N 1.143 120.646 119.600 -0.162 0.000 2.082 136 M HA -0.188 4.296 4.480 0.008 0.000 0.258 136 M C 2.311 178.305 176.300 -0.510 0.000 1.071 136 M CA 1.583 56.679 55.300 -0.340 0.000 1.103 136 M CB -0.645 31.730 32.600 -0.375 0.000 1.307 136 M HN -0.097 nan 8.290 nan 0.000 0.409 137 K N 0.286 120.454 120.400 -0.387 0.000 2.103 137 K HA -0.052 4.273 4.320 0.008 0.000 0.207 137 K C 1.817 178.357 176.600 -0.100 0.000 1.048 137 K CA 1.879 58.010 56.287 -0.260 0.000 0.930 137 K CB -0.669 31.744 32.500 -0.145 0.000 0.716 137 K HN 0.294 nan 8.250 nan 0.000 0.444 138 A N 0.452 123.204 122.820 -0.113 0.000 1.902 138 A HA -0.193 4.132 4.320 0.008 0.000 0.217 138 A C 2.160 179.761 177.584 0.029 0.000 1.181 138 A CA 2.059 54.071 52.037 -0.042 0.000 0.623 138 A CB -0.709 18.253 19.000 -0.063 0.000 0.818 138 A HN 0.507 nan 8.150 nan 0.000 0.443 139 E N -0.709 119.516 120.200 0.041 0.000 2.077 139 E HA -0.144 4.211 4.350 0.008 0.000 0.193 139 E C 1.568 178.338 176.600 0.284 0.000 0.989 139 E CA 1.310 57.792 56.400 0.137 0.000 0.800 139 E CB -0.429 29.360 29.700 0.149 0.000 0.746 139 E HN 0.488 nan 8.360 nan 0.000 0.452 140 F N 0.634 120.581 119.950 -0.005 0.000 2.171 140 F HA 0.005 4.537 4.527 0.008 0.000 0.300 140 F C 2.356 178.162 175.800 0.011 0.000 1.090 140 F CA 0.946 58.950 58.000 0.006 0.000 1.293 140 F CB -1.345 37.664 39.000 0.015 0.000 1.013 140 F HN 0.173 nan 8.300 nan 0.000 0.486 141 A N -0.308 122.637 122.820 0.209 0.000 1.902 141 A HA -0.194 4.131 4.320 0.008 0.000 0.217 141 A C 2.355 179.989 177.584 0.083 0.000 1.181 141 A CA 1.689 53.797 52.037 0.118 0.000 0.623 141 A CB -0.675 18.374 19.000 0.081 0.000 0.818 141 A HN 0.266 nan 8.150 nan 0.000 0.443 142 R N -0.449 120.100 120.500 0.081 0.000 2.066 142 R HA -0.107 4.238 4.340 0.008 0.000 0.232 142 R C 2.290 178.616 176.300 0.044 0.000 1.131 142 R CA 1.496 57.628 56.100 0.054 0.000 0.955 142 R CB -0.251 30.079 30.300 0.050 0.000 0.851 142 R HN 0.601 nan 8.270 nan 0.000 0.432 143 E N 0.174 120.404 120.200 0.050 0.000 2.153 143 E HA -0.176 4.179 4.350 0.008 0.000 0.194 143 E C 1.498 178.099 176.600 0.001 0.000 0.988 143 E CA 1.303 57.711 56.400 0.014 0.000 0.811 143 E CB -0.024 29.666 29.700 -0.017 0.000 0.746 143 E HN 0.430 nan 8.360 nan 0.000 0.466 144 A N 0.663 123.493 122.820 0.016 0.000 2.121 144 A HA -0.167 4.158 4.320 0.008 0.000 0.218 144 A C 1.990 179.580 177.584 0.011 0.000 1.154 144 A CA 1.034 53.077 52.037 0.010 0.000 0.679 144 A CB -0.370 18.648 19.000 0.030 0.000 0.795 144 A HN 0.293 nan 8.150 nan 0.000 0.458 145 Q N -0.566 119.244 119.800 0.016 0.000 2.291 145 Q HA -0.066 4.279 4.340 0.008 0.000 0.206 145 Q C 1.939 177.943 176.000 0.006 0.000 0.976 145 Q CA 1.052 56.863 55.803 0.014 0.000 0.875 145 Q CB -0.365 28.383 28.738 0.016 0.000 0.927 145 Q HN 0.683 nan 8.270 nan 0.000 0.450 146 A N 0.521 123.341 122.820 0.001 0.000 2.264 146 A HA 0.216 4.541 4.320 0.008 0.000 0.207 146 A C 1.071 178.651 177.584 -0.007 0.000 1.196 146 A CA 0.673 52.707 52.037 -0.005 0.000 0.778 146 A CB -0.820 18.174 19.000 -0.011 0.000 0.779 146 A HN 0.399 nan 8.150 nan 0.000 0.483 147 G N -1.086 107.712 108.800 -0.004 0.000 2.473 147 G HA2 0.053 4.018 3.960 0.008 0.000 0.289 147 G HA3 0.053 4.018 3.960 0.008 0.000 0.289 147 G C 0.002 174.896 174.900 -0.011 0.000 1.084 147 G CA 0.637 45.734 45.100 -0.005 0.000 1.215 147 G HN 1.598 nan 8.290 nan 0.000 0.527 148 T N -1.079 113.469 114.554 -0.011 0.000 2.893 148 T HA 0.470 4.824 4.350 0.008 0.000 0.337 148 T C -0.249 174.442 174.700 -0.014 0.000 1.587 148 T CA 0.121 62.211 62.100 -0.018 0.000 1.066 148 T CB 1.477 70.327 68.868 -0.030 0.000 1.414 148 T HN 0.781 nan 8.240 nan 0.000 0.488 149 E N 2.211 122.401 120.200 -0.015 0.000 2.765 149 E HA 0.022 4.377 4.350 0.008 0.000 0.256 149 E C 0.338 176.933 176.600 -0.008 0.000 0.935 149 E CA 0.445 56.841 56.400 -0.006 0.000 0.954 149 E CB 0.338 30.032 29.700 -0.010 0.000 0.908 149 E HN 0.491 nan 8.360 nan 0.000 0.500 150 R N 4.207 124.717 120.500 0.017 0.000 2.543 150 R HA 0.136 4.481 4.340 0.008 0.000 0.277 150 R C -0.192 176.123 176.300 0.026 0.000 1.074 150 R CA -0.460 55.657 56.100 0.028 0.000 1.076 150 R CB 0.352 30.699 30.300 0.079 0.000 0.993 150 R HN 0.571 nan 8.270 nan 0.000 0.459 151 L N 4.521 125.712 121.223 -0.053 0.000 2.452 151 L HA 0.158 4.503 4.340 0.008 0.000 0.267 151 L C 0.191 177.191 176.870 0.216 0.000 1.188 151 L CA -0.135 54.654 54.840 -0.086 0.000 0.821 151 L CB 0.386 42.037 42.059 -0.680 0.000 1.102 151 L HN 0.464 nan 8.230 nan 0.000 0.470 152 L N 2.976 124.345 121.223 0.245 0.000 2.357 152 L HA 0.438 4.783 4.340 0.008 0.000 0.273 152 L C -0.563 176.518 176.870 0.351 0.000 1.080 152 L CA -0.572 54.448 54.840 0.300 0.000 0.803 152 L CB 1.551 43.790 42.059 0.301 0.000 1.174 152 L HN 0.359 nan 8.230 nan 0.000 0.443 153 L N 3.009 124.357 121.223 0.209 0.000 2.372 153 L HA 0.547 4.892 4.340 0.008 0.000 0.273 153 L C -0.227 176.581 176.870 -0.104 0.000 0.989 153 L CA 0.127 55.002 54.840 0.059 0.000 0.841 153 L CB 1.496 43.491 42.059 -0.106 0.000 1.225 153 L HN 0.707 nan 8.230 nan 0.000 0.414 154 S N 3.585 119.157 115.700 -0.213 0.000 2.709 154 S HA 1.042 5.517 4.470 0.008 0.000 0.302 154 S C -0.660 173.784 174.600 -0.259 0.000 1.127 154 S CA -0.255 57.642 58.200 -0.504 0.000 0.905 154 S CB 1.940 64.389 63.200 -1.253 0.000 1.151 154 S HN 1.194 nan 8.310 nan 0.000 0.510 155 A N 0.090 122.761 122.820 -0.249 0.000 2.486 155 A HA 0.867 5.192 4.320 0.008 0.000 0.300 155 A C -0.508 177.055 177.584 -0.035 0.000 1.048 155 A CA -0.547 51.442 52.037 -0.081 0.000 0.696 155 A CB 1.278 20.253 19.000 -0.041 0.000 1.278 155 A HN 1.748 nan 8.150 nan 0.000 0.405 156 A N 1.641 124.473 122.820 0.020 0.000 2.260 156 A HA 0.621 4.946 4.320 0.008 0.000 0.312 156 A C -0.359 177.199 177.584 -0.044 0.000 1.321 156 A CA -0.287 51.764 52.037 0.023 0.000 0.928 156 A CB 0.000 19.011 19.000 0.018 0.000 1.158 156 A HN 1.147 nan 8.150 nan 0.000 0.542 157 V N 2.116 121.978 119.914 -0.086 0.000 2.667 157 V HA 0.479 4.604 4.120 0.008 0.000 0.308 157 V C 0.960 176.955 176.094 -0.165 0.000 1.048 157 V CA -0.580 61.589 62.300 -0.218 0.000 0.928 157 V CB 1.897 33.472 31.823 -0.413 0.000 1.004 157 V HN 0.966 nan 8.190 nan 0.000 0.444 158 S N 2.091 117.711 115.700 -0.133 0.000 2.579 158 S HA 0.407 4.882 4.470 0.008 0.000 0.275 158 S C 0.794 175.301 174.600 -0.155 0.000 1.345 158 S CA 0.308 58.488 58.200 -0.033 0.000 1.031 158 S CB 1.084 64.261 63.200 -0.038 0.000 0.892 158 S HN 1.123 nan 8.310 nan 0.000 0.529 159 A N 3.040 125.773 122.820 -0.145 0.000 2.564 159 A HA 0.522 4.847 4.320 0.008 0.000 0.279 159 A C 0.659 178.328 177.584 0.143 0.000 1.232 159 A CA 0.062 52.077 52.037 -0.036 0.000 0.950 159 A CB -0.233 18.702 19.000 -0.108 0.000 1.138 159 A HN 0.922 nan 8.150 nan 0.000 0.526 160 G N -0.197 108.643 108.800 0.067 0.000 2.335 160 G HA2 0.386 4.351 3.960 0.008 0.000 0.314 160 G HA3 0.386 4.351 3.960 0.008 0.000 0.314 160 G C 0.755 175.728 174.900 0.122 0.000 1.129 160 G CA -0.355 44.842 45.100 0.161 0.000 0.912 160 G HN 0.045 nan 8.290 nan 0.000 0.443 161 K N 2.229 122.707 120.400 0.129 0.000 2.044 161 K HA -0.236 4.089 4.320 0.008 0.000 0.224 161 K C 2.308 178.931 176.600 0.038 0.000 1.056 161 K CA 1.704 57.971 56.287 -0.035 0.000 0.962 161 K CB -0.358 32.035 32.500 -0.178 0.000 0.730 161 K HN 0.674 nan 8.250 nan 0.000 0.453 162 I N 0.471 121.076 120.570 0.059 0.000 2.127 162 I HA -0.316 3.859 4.170 0.008 0.000 0.241 162 I C 2.550 178.696 176.117 0.049 0.000 1.075 162 I CA 1.466 62.795 61.300 0.049 0.000 1.334 162 I CB -0.518 37.499 38.000 0.029 0.000 1.040 162 I HN 0.219 nan 8.210 nan 0.000 0.405 163 A N 1.220 124.059 122.820 0.031 0.000 1.892 163 A HA -0.213 4.112 4.320 0.008 0.000 0.218 163 A C 2.316 179.996 177.584 0.159 0.000 1.188 163 A CA 1.827 53.879 52.037 0.025 0.000 0.631 163 A CB -0.942 18.007 19.000 -0.085 0.000 0.822 163 A HN 0.425 nan 8.150 nan 0.000 0.447 164 I N -0.315 120.359 120.570 0.173 0.000 2.179 164 I HA -0.239 3.936 4.170 0.008 0.000 0.242 164 I C 1.994 178.260 176.117 0.249 0.000 1.088 164 I CA 1.572 63.021 61.300 0.248 0.000 1.357 164 I CB -0.576 37.532 38.000 0.181 0.000 1.051 164 I HN 0.267 nan 8.210 nan 0.000 0.409 165 D N 0.561 121.077 120.400 0.193 0.000 2.123 165 D HA -0.195 4.450 4.640 0.008 0.000 0.196 165 D C 2.220 178.560 176.300 0.067 0.000 0.992 165 D CA 1.098 55.179 54.000 0.136 0.000 0.833 165 D CB -0.333 40.542 40.800 0.125 0.000 0.954 165 D HN 0.242 nan 8.370 nan 0.000 0.455 166 R N 0.140 120.667 120.500 0.045 0.000 2.070 166 R HA -0.095 4.250 4.340 0.008 0.000 0.233 166 R C 1.758 178.006 176.300 -0.086 0.000 1.137 166 R CA 1.723 57.812 56.100 -0.018 0.000 0.945 166 R CB -0.213 30.071 30.300 -0.027 0.000 0.845 166 R HN 0.209 nan 8.270 nan 0.000 0.430 167 G N -1.649 107.066 108.800 -0.141 0.000 3.441 167 G HA2 0.132 4.097 3.960 0.008 0.000 0.263 167 G HA3 0.132 4.097 3.960 0.008 0.000 0.263 167 G C -0.682 173.866 174.900 -0.585 0.000 1.014 167 G CA -0.309 44.549 45.100 -0.404 0.000 0.833 167 G HN 0.133 nan 8.290 nan 0.000 0.514 168 Y N 0.192 120.414 120.300 -0.130 0.000 2.376 168 Y HA 0.400 4.955 4.550 0.008 0.000 0.340 168 Y C -0.552 175.289 175.900 -0.099 0.000 0.965 168 Y CA -1.361 56.663 58.100 -0.126 0.000 1.078 168 Y CB 2.224 40.621 38.460 -0.106 0.000 1.193 168 Y HN -0.100 nan 8.280 nan 0.000 0.452 169 D N 4.398 124.825 120.400 0.045 0.000 2.943 169 D HA 0.131 4.776 4.640 0.008 0.000 0.249 169 D C 1.321 177.624 176.300 0.005 0.000 1.231 169 D CA 0.216 54.218 54.000 0.002 0.000 0.979 169 D CB 0.092 40.880 40.800 -0.020 0.000 1.053 169 D HN 0.479 nan 8.370 nan 0.000 0.504 170 I N 1.325 121.899 120.570 0.007 0.000 2.093 170 I HA -0.401 3.774 4.170 0.008 0.000 0.239 170 I C 2.427 178.505 176.117 -0.065 0.000 1.026 170 I CA 1.479 62.755 61.300 -0.040 0.000 1.295 170 I CB -1.544 36.400 38.000 -0.093 0.000 1.007 170 I HN 0.231 nan 8.210 nan 0.000 0.401 171 A N 0.011 122.784 122.820 -0.079 0.000 1.940 171 A HA -0.280 4.044 4.320 0.008 0.000 0.221 171 A C 2.248 179.776 177.584 -0.094 0.000 1.190 171 A CA 1.947 53.932 52.037 -0.086 0.000 0.647 171 A CB -0.596 18.356 19.000 -0.080 0.000 0.821 171 A HN 0.559 nan 8.150 nan 0.000 0.457 172 Q N -0.340 119.417 119.800 -0.073 0.000 1.965 172 Q HA -0.135 4.210 4.340 0.008 0.000 0.200 172 Q C 2.313 178.244 176.000 -0.116 0.000 0.981 172 Q CA 1.753 57.509 55.803 -0.079 0.000 0.834 172 Q CB -0.625 28.105 28.738 -0.013 0.000 0.900 172 Q HN 0.945 nan 8.270 nan 0.000 0.426 173 I N -1.500 119.052 120.570 -0.031 0.000 2.567 173 I HA -0.138 4.037 4.170 0.008 0.000 0.257 173 I C 1.907 177.988 176.117 -0.059 0.000 1.184 173 I CA 0.995 62.299 61.300 0.006 0.000 1.451 173 I CB -0.287 37.741 38.000 0.045 0.000 1.089 173 I HN -0.124 nan 8.210 nan 0.000 0.441 174 S N 2.180 117.823 115.700 -0.095 0.000 2.382 174 S HA -0.133 4.342 4.470 0.008 0.000 0.228 174 S C 1.992 176.519 174.600 -0.121 0.000 1.027 174 S CA 1.712 59.858 58.200 -0.089 0.000 0.991 174 S CB -0.379 62.770 63.200 -0.084 0.000 0.823 174 S HN 0.659 nan 8.310 nan 0.000 0.469 175 R N 0.351 120.705 120.500 -0.242 0.000 2.276 175 R HA 0.064 4.409 4.340 0.008 0.000 0.203 175 R C 0.966 177.112 176.300 -0.258 0.000 1.017 175 R CA 1.020 56.953 56.100 -0.277 0.000 1.010 175 R CB -0.436 29.652 30.300 -0.353 0.000 0.900 175 R HN 0.455 nan 8.270 nan 0.000 0.469 176 H N 0.345 119.410 119.070 -0.009 0.000 2.729 176 H HA 0.310 4.871 4.556 0.008 0.000 0.263 176 H C 0.764 176.078 175.328 -0.024 0.000 0.961 176 H CA -0.198 55.840 56.048 -0.016 0.000 1.217 176 H CB 0.383 30.129 29.762 -0.026 0.000 1.447 176 H HN 0.017 nan 8.280 nan 0.000 0.496 177 L N 1.168 122.427 121.223 0.060 0.000 2.439 177 L HA 0.076 4.421 4.340 0.008 0.000 0.261 177 L C 1.264 178.150 176.870 0.027 0.000 1.153 177 L CA -0.225 54.618 54.840 0.005 0.000 0.808 177 L CB 1.007 43.040 42.059 -0.044 0.000 1.126 177 L HN -0.003 nan 8.230 nan 0.000 0.460 178 D N 0.674 121.089 120.400 0.025 0.000 2.240 178 D HA 0.070 4.715 4.640 0.008 0.000 0.206 178 D C -0.292 176.161 176.300 0.255 0.000 0.963 178 D CA 1.172 55.260 54.000 0.147 0.000 0.863 178 D CB 0.504 41.444 40.800 0.232 0.000 0.973 178 D HN 0.314 nan 8.370 nan 0.000 0.501 179 F N -1.022 118.943 119.950 0.025 0.000 2.719 179 F HA 0.506 5.038 4.527 0.008 0.000 0.309 179 F C -1.816 173.996 175.800 0.020 0.000 1.138 179 F CA -1.357 56.649 58.000 0.009 0.000 0.943 179 F CB 0.857 39.846 39.000 -0.019 0.000 1.304 179 F HN -0.379 nan 8.300 nan 0.000 0.445 180 I N 2.105 122.768 120.570 0.156 0.000 2.465 180 I HA 0.465 4.640 4.170 0.008 0.000 0.291 180 I C -0.754 175.468 176.117 0.174 0.000 1.014 180 I CA -0.883 60.448 61.300 0.052 0.000 1.093 180 I CB 2.288 40.290 38.000 0.003 0.000 1.267 180 I HN 0.641 nan 8.210 nan 0.000 0.431 181 S N 6.748 122.541 115.700 0.155 0.000 2.438 181 S HA 0.505 4.980 4.470 0.008 0.000 0.316 181 S C -0.250 174.407 174.600 0.095 0.000 1.084 181 S CA -0.597 57.731 58.200 0.213 0.000 1.107 181 S CB 0.880 64.283 63.200 0.338 0.000 0.981 181 S HN 0.368 nan 8.310 nan 0.000 0.466 182 L N 3.917 125.187 121.223 0.079 0.000 2.278 182 L HA 0.269 4.614 4.340 0.008 0.000 0.287 182 L C 0.363 177.180 176.870 -0.087 0.000 1.072 182 L CA -0.444 54.392 54.840 -0.006 0.000 0.819 182 L CB 0.475 42.553 42.059 0.031 0.000 1.176 182 L HN 0.525 nan 8.230 nan 0.000 0.435 183 L N 4.332 125.416 121.223 -0.232 0.000 2.697 183 L HA 0.002 4.346 4.340 0.008 0.000 0.239 183 L C 1.023 177.415 176.870 -0.797 0.000 1.430 183 L CA 0.136 54.615 54.840 -0.601 0.000 1.193 183 L CB -1.159 40.651 42.059 -0.415 0.000 1.516 183 L HN 0.702 nan 8.230 nan 0.000 0.439 184 T N -2.259 112.009 114.554 -0.477 0.000 4.210 184 T HA 0.057 4.412 4.350 0.008 0.000 0.229 184 T C 0.426 175.042 174.700 -0.139 0.000 0.813 184 T CA -0.164 61.779 62.100 -0.262 0.000 0.888 184 T CB -0.920 68.027 68.868 0.131 0.000 1.327 184 T HN 0.544 nan 8.240 nan 0.000 0.739 185 Y N -2.411 117.769 120.300 -0.200 0.000 3.075 185 Y HA 0.455 5.010 4.550 0.008 0.000 0.270 185 Y C -0.194 175.768 175.900 0.103 0.000 1.071 185 Y CA -1.447 56.681 58.100 0.047 0.000 1.269 185 Y CB -0.330 38.230 38.460 0.166 0.000 1.291 185 Y HN 0.309 nan 8.280 nan 0.000 0.613 186 D N 0.401 120.683 120.400 -0.196 0.000 2.891 186 D HA 0.229 4.874 4.640 0.008 0.000 0.312 186 D C 0.124 176.400 176.300 -0.040 0.000 1.354 186 D CA -0.039 53.964 54.000 0.006 0.000 0.838 186 D CB -0.125 40.663 40.800 -0.020 0.000 1.117 186 D HN 0.228 nan 8.370 nan 0.000 0.473 187 F N 0.120 120.199 119.950 0.215 0.000 2.270 187 F HA 0.049 4.581 4.527 0.008 0.000 0.295 187 F C 1.559 177.456 175.800 0.162 0.000 1.087 187 F CA 0.419 58.517 58.000 0.163 0.000 1.365 187 F CB -0.453 38.632 39.000 0.141 0.000 1.056 187 F HN 0.209 nan 8.300 nan 0.000 0.506 188 H N 0.660 119.919 119.070 0.314 0.000 2.722 188 H HA 0.209 4.770 4.556 0.008 0.000 0.328 188 H C 0.532 175.861 175.328 0.002 0.000 1.067 188 H CA -0.007 56.125 56.048 0.141 0.000 1.447 188 H CB 0.919 30.789 29.762 0.181 0.000 1.469 188 H HN 0.263 nan 8.280 nan 0.000 0.544 189 G N 3.539 111.746 108.800 -0.988 0.000 2.349 189 G HA2 -0.037 3.928 3.960 0.008 0.000 0.279 189 G HA3 -0.037 3.928 3.960 0.008 0.000 0.279 189 G C 1.041 175.445 174.900 -0.828 0.000 0.739 189 G CA 0.326 44.624 45.100 -1.336 0.000 1.132 189 G HN 0.839 nan 8.290 nan 0.000 0.306 190 A N 4.042 126.693 122.820 -0.281 0.000 2.121 190 A HA -0.010 4.315 4.320 0.008 0.000 0.218 190 A C 1.971 179.568 177.584 0.021 0.000 1.154 190 A CA 1.460 53.493 52.037 -0.006 0.000 0.679 190 A CB -0.336 18.739 19.000 0.125 0.000 0.795 190 A HN 0.961 nan 8.150 nan 0.000 0.458 191 W N -0.813 120.479 121.300 -0.014 0.000 2.539 191 W HA 0.290 4.955 4.660 0.009 0.000 0.299 191 W C 0.531 177.039 176.519 -0.019 0.000 1.165 191 W CA -0.056 57.281 57.345 -0.013 0.000 1.400 191 W CB -0.424 29.019 29.460 -0.028 0.000 1.123 191 W HN -0.003 nan 8.180 nan 0.000 0.533 192 R N 1.879 122.147 120.500 -0.386 0.000 2.778 192 R HA 0.100 4.445 4.340 0.008 0.000 0.277 192 R C 1.326 177.468 176.300 -0.263 0.000 0.977 192 R CA -0.408 55.571 56.100 -0.202 0.000 0.950 192 R CB 1.454 31.784 30.300 0.050 0.000 1.165 192 R HN 0.123 nan 8.270 nan 0.000 0.474 193 Q N -0.325 119.406 119.800 -0.115 0.000 2.675 193 Q HA -0.142 4.202 4.340 0.008 0.000 0.218 193 Q C -0.192 175.687 176.000 -0.201 0.000 0.955 193 Q CA 1.353 57.086 55.803 -0.117 0.000 0.958 193 Q CB -0.500 28.202 28.738 -0.059 0.000 0.992 193 Q HN 0.572 nan 8.270 nan 0.000 0.602 194 T N -3.852 110.541 114.554 -0.268 0.000 2.887 194 T HA 0.552 4.906 4.350 0.008 0.000 0.288 194 T C -0.192 174.168 174.700 -0.567 0.000 1.021 194 T CA -0.928 60.966 62.100 -0.343 0.000 1.000 194 T CB 1.781 70.495 68.868 -0.258 0.000 1.034 194 T HN 0.037 nan 8.240 nan 0.000 0.467 195 V N 1.988 121.407 119.914 -0.825 0.000 2.694 195 V HA 0.522 4.647 4.120 0.008 0.000 0.306 195 V C 0.968 176.348 176.094 -1.189 0.000 1.054 195 V CA 1.513 62.991 62.300 -1.369 0.000 1.161 195 V CB 0.563 31.384 31.823 -1.670 0.000 0.916 195 V HN 1.347 nan 8.190 nan 0.000 0.490 196 G N 3.752 111.694 108.800 -1.431 0.000 2.702 196 G HA2 0.319 4.283 3.960 0.008 0.000 0.296 196 G HA3 0.319 4.283 3.960 0.008 0.000 0.296 196 G C -1.535 173.148 174.900 -0.362 0.000 1.463 196 G CA -0.677 43.803 45.100 -1.033 0.000 0.890 196 G HN 0.704 nan 8.290 nan 0.000 0.534 197 H N 0.973 120.088 119.070 0.076 0.000 2.668 197 H HA 0.169 4.730 4.556 0.009 0.000 0.303 197 H C 1.656 177.113 175.328 0.216 0.000 1.074 197 H CA 0.192 56.405 56.048 0.275 0.000 1.406 197 H CB 1.071 31.052 29.762 0.364 0.000 1.442 197 H HN 0.833 nan 8.280 nan 0.000 0.482 198 H N 1.490 120.764 119.070 0.341 0.000 2.491 198 H HA -0.038 4.523 4.556 0.008 0.000 0.290 198 H C 0.402 176.034 175.328 0.507 0.000 1.050 198 H CA 0.861 57.151 56.048 0.403 0.000 1.309 198 H CB 0.319 30.230 29.762 0.248 0.000 1.392 198 H HN 0.297 nan 8.280 nan 0.000 0.554 199 S N -0.766 115.033 115.700 0.166 0.000 2.300 199 S HA 0.387 4.862 4.470 0.008 0.000 0.172 199 S C -3.109 171.538 174.600 0.078 0.000 1.484 199 S CA -1.469 56.883 58.200 0.254 0.000 1.265 199 S CB 0.864 64.138 63.200 0.123 0.000 1.313 199 S HN 0.060 nan 8.310 nan 0.000 0.387 200 P HA 0.184 nan 4.420 nan 0.000 0.271 200 P C 0.753 177.936 177.300 -0.194 0.000 1.218 200 P CA -0.649 62.363 63.100 -0.145 0.000 0.780 200 P CB 0.780 32.405 31.700 -0.126 0.000 0.901 201 L N 2.946 123.994 121.223 -0.291 0.000 2.102 201 L HA 0.256 4.601 4.340 0.008 0.000 0.202 201 L C 0.407 176.887 176.870 -0.650 0.000 1.076 201 L CA 1.771 56.291 54.840 -0.534 0.000 0.761 201 L CB -0.564 41.065 42.059 -0.717 0.000 0.921 201 L HN 0.164 nan 8.230 nan 0.000 0.444 202 F N -0.397 119.444 119.950 -0.183 0.000 2.561 202 F HA 0.390 4.922 4.527 0.008 0.000 0.384 202 F C 1.965 177.679 175.800 -0.143 0.000 1.131 202 F CA -0.449 57.461 58.000 -0.149 0.000 1.133 202 F CB 0.181 39.122 39.000 -0.099 0.000 1.506 202 F HN -0.169 nan 8.300 nan 0.000 0.499 203 R N 0.649 121.237 120.500 0.147 0.000 2.153 203 R HA 0.272 4.617 4.340 0.008 0.000 0.218 203 R C 0.411 176.677 176.300 -0.057 0.000 1.072 203 R CA 0.750 56.851 56.100 0.002 0.000 0.990 203 R CB -0.724 29.579 30.300 0.005 0.000 0.889 203 R HN 0.810 nan 8.270 nan 0.000 0.452 204 G N 3.165 111.942 108.800 -0.038 0.000 2.636 204 G HA2 -0.287 3.678 3.960 0.008 0.000 0.261 204 G HA3 -0.287 3.678 3.960 0.008 0.000 0.261 204 G C 0.174 175.019 174.900 -0.091 0.000 1.018 204 G CA 0.260 45.305 45.100 -0.092 0.000 1.308 204 G HN 0.750 nan 8.290 nan 0.000 0.514 205 N N -0.199 118.462 118.700 -0.065 0.000 2.588 205 N HA -0.133 4.612 4.740 0.008 0.000 0.190 205 N C 1.855 177.324 175.510 -0.069 0.000 1.094 205 N CA 1.085 54.097 53.050 -0.063 0.000 0.921 205 N CB 0.038 38.495 38.487 -0.050 0.000 0.959 205 N HN 0.406 nan 8.380 nan 0.000 0.448 206 S N 0.462 116.113 115.700 -0.083 0.000 2.335 206 S HA -0.093 4.382 4.470 0.008 0.000 0.217 206 S C 0.357 174.900 174.600 -0.095 0.000 1.032 206 S CA 0.729 58.879 58.200 -0.084 0.000 0.985 206 S CB -0.198 62.946 63.200 -0.093 0.000 0.896 206 S HN 0.459 nan 8.310 nan 0.000 0.445 207 D N -1.177 119.152 120.400 -0.119 0.000 2.193 207 D HA 0.536 5.181 4.640 0.008 0.000 0.249 207 D C 0.562 176.788 176.300 -0.124 0.000 1.034 207 D CA 0.088 54.016 54.000 -0.120 0.000 0.902 207 D CB 1.435 42.154 40.800 -0.134 0.000 1.182 207 D HN 0.207 nan 8.370 nan 0.000 0.436 208 G N 0.983 109.709 108.800 -0.123 0.000 3.062 208 G HA2 0.086 4.051 3.960 0.008 0.000 0.228 208 G HA3 0.086 4.051 3.960 0.008 0.000 0.228 208 G C 0.477 175.265 174.900 -0.187 0.000 1.094 208 G CA -0.090 44.927 45.100 -0.139 0.000 0.782 208 G HN 0.450 nan 8.290 nan 0.000 0.541 209 S N 0.364 115.951 115.700 -0.188 0.000 2.730 209 S HA 0.598 5.073 4.470 0.008 0.000 0.284 209 S C 0.804 175.223 174.600 -0.301 0.000 1.153 209 S CA 0.814 58.867 58.200 -0.246 0.000 0.995 209 S CB 0.797 63.893 63.200 -0.173 0.000 1.058 209 S HN 1.653 nan 8.310 nan 0.000 0.552 213 F N 2.233 121.825 119.950 -0.597 0.000 2.481 213 F HA 0.145 4.677 4.527 0.008 0.000 0.297 213 F C 0.545 176.177 175.800 -0.279 0.000 1.095 213 F CA 0.991 58.583 58.000 -0.681 0.000 1.465 213 F CB -0.727 37.912 39.000 -0.601 0.000 1.098 213 F HN -0.018 nan 8.300 nan 0.000 0.585 214 S N 1.399 116.991 115.700 -0.181 0.000 3.548 214 S HA 0.304 4.779 4.470 0.008 0.000 0.195 214 S C -0.128 173.878 174.600 -0.989 0.000 1.432 214 S CA -0.527 57.441 58.200 -0.387 0.000 1.087 214 S CB -0.975 62.168 63.200 -0.094 0.000 1.337 214 S HN 0.585 nan 8.310 nan 0.000 0.505 215 N N -1.227 116.601 118.700 -1.453 0.000 3.265 215 N HA 0.473 5.218 4.740 0.008 0.000 0.235 215 N C 0.362 175.485 175.510 -0.646 0.000 1.343 215 N CA -0.454 51.921 53.050 -1.125 0.000 0.904 215 N CB 0.264 38.492 38.487 -0.431 0.000 1.492 215 N HN -0.058 nan 8.380 nan 0.000 0.504 216 A N 0.378 123.059 122.820 -0.232 0.000 1.859 216 A HA -0.288 4.036 4.320 0.008 0.000 0.217 216 A C 1.618 179.175 177.584 -0.046 0.000 1.198 216 A CA 2.267 54.314 52.037 0.017 0.000 0.629 216 A CB -1.215 17.719 19.000 -0.110 0.000 0.830 216 A HN 0.900 nan 8.150 nan 0.000 0.446 217 D N -1.630 118.637 120.400 -0.221 0.000 2.137 217 D HA -0.260 4.385 4.640 0.008 0.000 0.189 217 D C 1.822 178.208 176.300 0.144 0.000 0.998 217 D CA 2.185 56.163 54.000 -0.037 0.000 0.839 217 D CB -0.424 40.411 40.800 0.058 0.000 0.962 217 D HN 0.521 nan 8.370 nan 0.000 0.446 218 Y N 1.189 121.510 120.300 0.035 0.000 2.165 218 Y HA -0.220 4.335 4.550 0.008 0.000 0.286 218 Y C 2.337 178.291 175.900 0.091 0.000 1.155 218 Y CA 2.378 60.512 58.100 0.056 0.000 1.164 218 Y CB -0.642 37.834 38.460 0.026 0.000 0.978 218 Y HN 0.089 nan 8.280 nan 0.000 0.513 219 A N -0.552 122.379 122.820 0.186 0.000 1.865 219 A HA -0.214 4.111 4.320 0.008 0.000 0.217 219 A C 2.348 179.994 177.584 0.103 0.000 1.191 219 A CA 2.408 54.563 52.037 0.197 0.000 0.623 219 A CB -1.413 17.800 19.000 0.354 0.000 0.826 219 A HN 0.341 nan 8.150 nan 0.000 0.444 220 V N -0.162 119.827 119.914 0.125 0.000 2.343 220 V HA -0.224 3.900 4.120 0.008 0.000 0.247 220 V C 2.799 178.920 176.094 0.045 0.000 1.051 220 V CA 2.339 64.710 62.300 0.118 0.000 1.036 220 V CB -0.881 31.085 31.823 0.238 0.000 0.654 220 V HN 0.567 nan 8.190 nan 0.000 0.451 221 S N -1.260 114.451 115.700 0.018 0.000 2.356 221 S HA -0.222 4.253 4.470 0.008 0.000 0.223 221 S C 1.878 176.409 174.600 -0.115 0.000 1.032 221 S CA 1.795 59.968 58.200 -0.045 0.000 1.005 221 S CB -0.468 62.700 63.200 -0.053 0.000 0.867 221 S HN 0.628 nan 8.310 nan 0.000 0.449 222 Y N 2.288 122.341 120.300 -0.411 0.000 2.097 222 Y HA -0.177 4.378 4.550 0.008 0.000 0.282 222 Y C 2.363 178.139 175.900 -0.208 0.000 1.152 222 Y CA 1.388 59.241 58.100 -0.413 0.000 1.136 222 Y CB -0.512 37.622 38.460 -0.543 0.000 0.975 222 Y HN 0.120 nan 8.280 nan 0.000 0.498 223 M N -0.350 119.175 119.600 -0.124 0.000 2.082 223 M HA -0.269 4.216 4.480 0.008 0.000 0.258 223 M C 2.320 178.522 176.300 -0.164 0.000 1.069 223 M CA 1.671 56.876 55.300 -0.159 0.000 1.102 223 M CB -1.497 31.065 32.600 -0.063 0.000 1.336 223 M HN 0.361 nan 8.290 nan 0.000 0.404 224 L N -1.241 119.915 121.223 -0.112 0.000 2.046 224 L HA -0.216 4.129 4.340 0.008 0.000 0.208 224 L C 2.820 179.613 176.870 -0.129 0.000 1.077 224 L CA 1.049 55.833 54.840 -0.094 0.000 0.747 224 L CB -0.731 41.293 42.059 -0.057 0.000 0.896 224 L HN 0.283 nan 8.230 nan 0.000 0.432 225 R N 0.271 120.670 120.500 -0.170 0.000 2.081 225 R HA -0.119 4.226 4.340 0.008 0.000 0.235 225 R C 2.093 178.251 176.300 -0.236 0.000 1.131 225 R CA 1.184 57.174 56.100 -0.184 0.000 0.960 225 R CB -0.403 29.781 30.300 -0.193 0.000 0.856 225 R HN 0.283 nan 8.270 nan 0.000 0.436 226 L N -0.433 120.576 121.223 -0.356 0.000 2.450 226 L HA -0.066 4.279 4.340 0.008 0.000 0.224 226 L C 1.330 178.083 176.870 -0.195 0.000 1.149 226 L CA 1.942 56.584 54.840 -0.330 0.000 0.816 226 L CB -0.909 40.897 42.059 -0.421 0.000 0.932 226 L HN 0.571 nan 8.230 nan 0.000 0.449 227 G N -1.494 107.212 108.800 -0.157 0.000 2.175 227 G HA2 -0.148 3.817 3.960 0.008 0.000 0.182 227 G HA3 -0.148 3.817 3.960 0.008 0.000 0.182 227 G C 0.452 175.296 174.900 -0.093 0.000 1.003 227 G CA -0.032 45.002 45.100 -0.110 0.000 0.666 227 G HN 0.568 nan 8.290 nan 0.000 0.506 228 A N 1.098 123.860 122.820 -0.097 0.000 2.354 228 A HA 0.696 5.020 4.320 0.008 0.000 0.281 228 A C -1.824 175.731 177.584 -0.047 0.000 1.174 228 A CA -1.000 50.995 52.037 -0.070 0.000 0.828 228 A CB 0.206 19.164 19.000 -0.069 0.000 1.099 228 A HN 0.122 nan 8.150 nan 0.000 0.516 229 P HA 0.190 nan 4.420 nan 0.000 0.267 229 P C 0.910 178.208 177.300 -0.003 0.000 1.205 229 P CA 0.423 63.511 63.100 -0.019 0.000 0.765 229 P CB 1.090 32.782 31.700 -0.013 0.000 0.828 230 A N 4.536 127.354 122.820 -0.003 0.000 1.948 230 A HA -0.259 4.066 4.320 0.008 0.000 0.220 230 A C 1.621 179.222 177.584 0.028 0.000 1.177 230 A CA 2.241 54.284 52.037 0.010 0.000 0.636 230 A CB -1.541 17.460 19.000 0.002 0.000 0.815 230 A HN 0.743 nan 8.150 nan 0.000 0.449 231 N N -1.340 117.372 118.700 0.022 0.000 2.626 231 N HA -0.042 4.703 4.740 0.008 0.000 0.193 231 N C 0.858 176.397 175.510 0.047 0.000 1.213 231 N CA 1.209 54.275 53.050 0.027 0.000 0.914 231 N CB -0.070 38.424 38.487 0.012 0.000 0.994 231 N HN 0.539 nan 8.380 nan 0.000 0.447 232 K N -0.688 119.747 120.400 0.058 0.000 2.481 232 K HA 0.263 4.588 4.320 0.008 0.000 0.210 232 K C -0.325 176.348 176.600 0.121 0.000 1.161 232 K CA -0.232 56.113 56.287 0.097 0.000 1.023 232 K CB 0.786 33.329 32.500 0.071 0.000 0.971 232 K HN 0.144 nan 8.250 nan 0.000 0.577 233 L N 2.084 123.360 121.223 0.087 0.000 2.326 233 L HA 0.293 4.638 4.340 0.008 0.000 0.278 233 L C -0.519 176.421 176.870 0.118 0.000 1.092 233 L CA -0.649 54.248 54.840 0.094 0.000 0.810 233 L CB 1.541 43.637 42.059 0.061 0.000 1.153 233 L HN -0.240 nan 8.230 nan 0.000 0.439 234 V N 4.701 124.705 119.914 0.150 0.000 2.483 234 V HA 0.299 4.424 4.120 0.008 0.000 0.297 234 V C -0.036 176.155 176.094 0.162 0.000 1.027 234 V CA -0.464 61.926 62.300 0.150 0.000 0.855 234 V CB 1.802 33.734 31.823 0.182 0.000 0.995 234 V HN 0.748 nan 8.190 nan 0.000 0.424 235 M N 3.994 123.685 119.600 0.152 0.000 2.162 235 M HA 0.574 5.059 4.480 0.008 0.000 0.356 235 M C 0.667 177.095 176.300 0.214 0.000 1.303 235 M CA 0.009 55.412 55.300 0.171 0.000 1.116 235 M CB 0.716 33.421 32.600 0.174 0.000 1.632 235 M HN 0.797 nan 8.290 nan 0.000 0.469 236 G N 6.092 115.045 108.800 0.256 0.000 2.403 236 G HA2 0.541 4.506 3.960 0.008 0.000 0.259 236 G HA3 0.541 4.506 3.960 0.008 0.000 0.259 236 G C -0.783 174.401 174.900 0.473 0.000 1.244 236 G CA -0.645 44.712 45.100 0.428 0.000 0.849 236 G HN 0.809 nan 8.290 nan 0.000 0.532 237 I N 3.924 124.717 120.570 0.373 0.000 2.436 237 I HA 0.295 4.470 4.170 0.008 0.000 0.289 237 I C -2.121 174.039 176.117 0.071 0.000 1.010 237 I CA -2.359 59.075 61.300 0.222 0.000 1.098 237 I CB 3.048 41.130 38.000 0.137 0.000 1.266 237 I HN 0.324 nan 8.210 nan 0.000 0.434 238 P HA 0.067 nan 4.420 nan 0.000 0.276 238 P C 0.031 177.298 177.300 -0.055 0.000 1.230 238 P CA -0.041 62.904 63.100 -0.258 0.000 0.776 238 P CB 1.737 33.131 31.700 -0.509 0.000 0.888 239 T N 2.331 116.980 114.554 0.160 0.000 3.092 239 T HA 0.295 4.650 4.350 0.008 0.000 0.258 239 T C 0.075 174.901 174.700 0.209 0.000 1.031 239 T CA -0.238 61.938 62.100 0.126 0.000 0.925 239 T CB -0.603 68.361 68.868 0.159 0.000 1.036 239 T HN 0.402 nan 8.240 nan 0.000 0.544 240 F N -0.873 119.103 119.950 0.044 0.000 2.639 240 F HA 0.907 5.438 4.527 0.008 0.000 0.339 240 F C 0.139 175.981 175.800 0.070 0.000 1.071 240 F CA -1.876 56.138 58.000 0.023 0.000 0.994 240 F CB 0.566 39.547 39.000 -0.031 0.000 1.341 240 F HN -0.120 nan 8.300 nan 0.000 0.498 241 G N 0.207 109.015 108.800 0.015 0.000 2.600 241 G HA2 0.660 4.625 3.960 0.008 0.000 0.303 241 G HA3 0.660 4.625 3.960 0.008 0.000 0.303 241 G C -1.914 172.906 174.900 -0.134 0.000 1.253 241 G CA -1.337 43.734 45.100 -0.048 0.000 0.974 241 G HN 0.778 nan 8.290 nan 0.000 0.483 242 R N -0.370 120.005 120.500 -0.209 0.000 2.562 242 R HA 0.576 4.921 4.340 0.008 0.000 0.298 242 R C 0.078 176.210 176.300 -0.280 0.000 0.961 242 R CA -0.372 55.573 56.100 -0.259 0.000 0.881 242 R CB 1.696 31.811 30.300 -0.308 0.000 1.159 242 R HN 0.718 nan 8.270 nan 0.000 0.450 243 S N 2.249 117.714 115.700 -0.391 0.000 2.593 243 S HA 0.692 5.167 4.470 0.008 0.000 0.297 243 S C -0.769 173.493 174.600 -0.563 0.000 1.112 243 S CA -0.605 57.392 58.200 -0.338 0.000 1.043 243 S CB 1.102 64.160 63.200 -0.237 0.000 1.054 243 S HN 0.324 nan 8.310 nan 0.000 0.516 244 F N -0.210 119.831 119.950 0.152 0.000 2.578 244 F HA 0.439 4.971 4.527 0.007 0.000 0.311 244 F C 0.116 176.003 175.800 0.145 0.000 1.094 244 F CA -0.666 57.421 58.000 0.145 0.000 0.923 244 F CB 2.435 41.532 39.000 0.162 0.000 1.230 244 F HN 0.534 nan 8.300 nan 0.000 0.450 245 T N 4.488 119.216 114.554 0.290 0.000 2.762 245 T HA 0.457 4.812 4.350 0.008 0.000 0.303 245 T C 0.178 174.986 174.700 0.179 0.000 0.977 245 T CA -0.485 61.737 62.100 0.203 0.000 0.961 245 T CB -0.013 68.936 68.868 0.136 0.000 0.944 245 T HN 0.302 nan 8.240 nan 0.000 0.481 246 L N 2.157 123.489 121.223 0.182 0.000 2.506 246 L HA 0.188 4.533 4.340 0.008 0.000 0.281 246 L C 1.406 178.318 176.870 0.070 0.000 1.228 246 L CA -0.236 54.668 54.840 0.107 0.000 0.850 246 L CB 0.280 42.421 42.059 0.136 0.000 1.110 246 L HN 0.727 nan 8.230 nan 0.000 0.496 247 A N 1.595 124.431 122.820 0.027 0.000 2.390 247 A HA 0.297 4.622 4.320 0.008 0.000 0.232 247 A C 0.467 178.061 177.584 0.018 0.000 1.233 247 A CA 0.517 52.568 52.037 0.022 0.000 0.907 247 A CB 0.088 19.090 19.000 0.004 0.000 0.967 247 A HN 0.703 nan 8.150 nan 0.000 0.512 248 S N -1.708 114.003 115.700 0.019 0.000 2.547 248 S HA 0.346 4.821 4.470 0.008 0.000 0.270 248 S C 0.560 175.183 174.600 0.038 0.000 1.150 248 S CA 0.322 58.535 58.200 0.020 0.000 0.850 248 S CB 0.869 64.069 63.200 -0.001 0.000 1.118 248 S HN 0.747 nan 8.310 nan 0.000 0.461 249 S N 0.258 115.984 115.700 0.044 0.000 2.528 249 S HA -0.072 4.403 4.470 0.008 0.000 0.244 249 S C 0.595 175.234 174.600 0.065 0.000 0.982 249 S CA 0.661 58.898 58.200 0.061 0.000 0.953 249 S CB -0.662 62.569 63.200 0.052 0.000 0.754 249 S HN 0.767 nan 8.310 nan 0.000 0.529 250 K N 1.021 121.444 120.400 0.038 0.000 2.379 250 K HA 0.208 4.533 4.320 0.008 0.000 0.284 250 K C 0.233 176.857 176.600 0.039 0.000 1.044 250 K CA 0.249 56.551 56.287 0.025 0.000 0.974 250 K CB 0.462 32.953 32.500 -0.016 0.000 0.962 250 K HN 0.093 nan 8.250 nan 0.000 0.474 251 T N 2.151 116.760 114.554 0.091 0.000 2.987 251 T HA -0.030 4.325 4.350 0.008 0.000 0.248 251 T C -0.240 174.562 174.700 0.170 0.000 0.997 251 T CA -0.121 62.096 62.100 0.194 0.000 1.013 251 T CB 0.049 69.122 68.868 0.342 0.000 1.077 251 T HN 0.782 nan 8.240 nan 0.000 0.483 252 D N 1.818 122.277 120.400 0.099 0.000 2.346 252 D HA 0.119 4.764 4.640 0.008 0.000 0.236 252 D C 0.818 177.103 176.300 -0.026 0.000 1.259 252 D CA -0.156 53.892 54.000 0.080 0.000 0.898 252 D CB 0.279 41.106 40.800 0.046 0.000 1.178 252 D HN 0.220 nan 8.370 nan 0.000 0.457 253 G N -1.787 107.017 108.800 0.006 0.000 2.224 253 G HA2 0.314 4.279 3.960 0.008 0.000 0.239 253 G HA3 0.314 4.279 3.960 0.008 0.000 0.239 253 G C 1.170 175.960 174.900 -0.183 0.000 1.240 253 G CA 0.153 45.185 45.100 -0.114 0.000 0.896 253 G HN 1.149 nan 8.290 nan 0.000 0.496 254 G N 1.075 109.706 108.800 -0.282 0.000 2.234 254 G HA2 0.144 4.109 3.960 0.008 0.000 0.235 254 G HA3 0.144 4.109 3.960 0.008 0.000 0.235 254 G C 0.918 175.663 174.900 -0.259 0.000 0.997 254 G CA 0.683 45.636 45.100 -0.245 0.000 0.623 254 G HN 2.152 nan 8.290 nan 0.000 0.514 255 A N 1.288 123.932 122.820 -0.293 0.000 2.586 255 A HA 0.491 4.816 4.320 0.008 0.000 0.231 255 A C -1.310 176.109 177.584 -0.276 0.000 1.055 255 A CA 0.612 52.494 52.037 -0.258 0.000 0.756 255 A CB -0.153 18.684 19.000 -0.271 0.000 0.988 255 A HN 0.283 nan 8.150 nan 0.000 0.509 256 P HA 0.284 nan 4.420 nan 0.000 0.271 256 P C -0.680 176.530 177.300 -0.151 0.000 1.218 256 P CA 0.023 63.036 63.100 -0.144 0.000 0.780 256 P CB 0.479 32.130 31.700 -0.081 0.000 0.901 257 I N 1.894 122.387 120.570 -0.128 0.000 2.447 257 I HA 0.096 4.271 4.170 0.008 0.000 0.287 257 I C 1.147 177.261 176.117 -0.005 0.000 1.023 257 I CA -0.266 60.986 61.300 -0.081 0.000 1.083 257 I CB 1.511 39.419 38.000 -0.155 0.000 1.245 257 I HN 0.352 nan 8.210 nan 0.000 0.434 258 S N 3.584 119.305 115.700 0.036 0.000 2.528 258 S HA 0.471 4.946 4.470 0.008 0.000 0.219 258 S C 0.747 175.389 174.600 0.070 0.000 0.985 258 S CA 0.315 58.543 58.200 0.046 0.000 0.914 258 S CB 0.451 63.681 63.200 0.049 0.000 0.776 258 S HN 1.031 nan 8.310 nan 0.000 0.526 259 G N 1.225 110.091 108.800 0.110 0.000 2.356 259 G HA2 0.316 4.281 3.960 0.008 0.000 0.300 259 G HA3 0.316 4.281 3.960 0.008 0.000 0.300 259 G C -3.504 171.511 174.900 0.191 0.000 1.331 259 G CA -0.722 44.457 45.100 0.132 0.000 0.905 259 G HN 0.082 nan 8.290 nan 0.000 0.587 260 P HA 0.366 nan 4.420 nan 0.000 0.271 260 P C 0.843 178.160 177.300 0.029 0.000 1.233 260 P CA 0.699 63.822 63.100 0.039 0.000 0.789 260 P CB 0.531 32.219 31.700 -0.020 0.000 0.951 261 G N 0.891 109.661 108.800 -0.049 0.000 2.599 261 G HA2 0.442 4.406 3.960 0.008 0.000 0.264 261 G HA3 0.442 4.406 3.960 0.008 0.000 0.264 261 G C 0.451 175.342 174.900 -0.015 0.000 1.200 261 G CA -0.919 44.175 45.100 -0.009 0.000 0.896 261 G HN 0.641 nan 8.290 nan 0.000 0.536 262 I N -1.244 119.333 120.570 0.011 0.000 2.779 262 I HA 0.335 4.510 4.170 0.008 0.000 0.285 262 I C -2.275 173.836 176.117 -0.010 0.000 1.134 262 I CA -1.641 59.667 61.300 0.013 0.000 1.398 262 I CB 0.625 38.648 38.000 0.040 0.000 1.404 262 I HN 0.143 nan 8.210 nan 0.000 0.587 263 P HA 0.195 nan 4.420 nan 0.000 0.273 263 P C -0.108 177.192 177.300 0.000 0.000 1.250 263 P CA -0.198 62.897 63.100 -0.009 0.000 0.793 263 P CB 0.476 32.176 31.700 0.001 0.000 1.011 264 G N -0.014 108.790 108.800 0.006 0.000 2.451 264 G HA2 0.163 4.128 3.960 0.008 0.000 0.303 264 G HA3 0.163 4.128 3.960 0.008 0.000 0.303 264 G C 0.722 175.637 174.900 0.025 0.000 1.166 264 G CA -0.495 44.625 45.100 0.034 0.000 0.884 264 G HN 0.419 nan 8.290 nan 0.000 0.514 265 R N 0.228 120.724 120.500 -0.008 0.000 2.105 265 R HA -0.083 4.261 4.340 0.008 0.000 0.239 265 R C 1.463 177.563 176.300 -0.333 0.000 1.135 265 R CA 1.631 57.590 56.100 -0.235 0.000 0.967 265 R CB -0.181 29.846 30.300 -0.455 0.000 0.861 265 R HN 0.585 nan 8.270 nan 0.000 0.442 266 F N -1.879 118.139 119.950 0.113 0.000 2.622 266 F HA 0.161 4.694 4.527 0.010 0.000 0.288 266 F C 2.401 178.270 175.800 0.114 0.000 1.120 266 F CA 0.361 58.443 58.000 0.137 0.000 1.423 266 F CB -0.335 38.788 39.000 0.205 0.000 1.127 266 F HN -0.110 nan 8.300 nan 0.000 0.588 267 T N -0.581 114.122 114.554 0.249 0.000 2.942 267 T HA -0.064 4.291 4.350 0.008 0.000 0.265 267 T C 0.715 175.475 174.700 0.100 0.000 1.062 267 T CA 0.564 62.746 62.100 0.137 0.000 1.139 267 T CB -0.237 68.654 68.868 0.039 0.000 0.883 267 T HN 0.025 nan 8.240 nan 0.000 0.468 268 K N 1.819 122.261 120.400 0.070 0.000 3.490 268 K HA -0.179 4.146 4.320 0.008 0.000 0.273 268 K C -0.316 176.302 176.600 0.030 0.000 0.916 268 K CA 0.470 56.783 56.287 0.044 0.000 0.718 268 K CB -0.917 31.617 32.500 0.057 0.000 1.477 268 K HN 0.493 nan 8.250 nan 0.000 0.452 269 E N 0.912 121.117 120.200 0.008 0.000 2.307 269 E HA 0.147 4.502 4.350 0.008 0.000 0.280 269 E C -1.172 175.407 176.600 -0.035 0.000 0.900 269 E CA -0.856 55.535 56.400 -0.014 0.000 0.790 269 E CB 1.086 30.773 29.700 -0.021 0.000 1.261 269 E HN 0.102 nan 8.360 nan 0.000 0.405 270 K N 1.555 121.934 120.400 -0.034 0.000 2.451 270 K HA 0.242 4.567 4.320 0.008 0.000 0.280 270 K C 0.887 177.441 176.600 -0.077 0.000 1.020 270 K CA 1.155 57.417 56.287 -0.043 0.000 1.008 270 K CB 0.603 33.088 32.500 -0.024 0.000 0.917 270 K HN 0.836 nan 8.250 nan 0.000 0.478 271 G N 2.611 111.343 108.800 -0.112 0.000 2.253 271 G HA2 -0.278 3.687 3.960 0.008 0.000 0.251 271 G HA3 -0.278 3.687 3.960 0.008 0.000 0.251 271 G C 0.167 174.951 174.900 -0.193 0.000 0.998 271 G CA -0.271 44.711 45.100 -0.197 0.000 0.621 271 G HN 0.547 nan 8.290 nan 0.000 0.524 272 I N 0.783 121.278 120.570 -0.124 0.000 2.603 272 I HA 0.709 4.884 4.170 0.008 0.000 0.300 272 I C -0.157 175.912 176.117 -0.080 0.000 1.017 272 I CA -1.085 60.166 61.300 -0.082 0.000 1.098 272 I CB 1.899 39.849 38.000 -0.084 0.000 1.279 272 I HN 0.001 nan 8.210 nan 0.000 0.437 273 L N 4.609 125.798 121.223 -0.056 0.000 2.505 273 L HA 0.538 4.883 4.340 0.008 0.000 0.266 273 L C -0.238 176.575 176.870 -0.096 0.000 0.954 273 L CA -0.676 54.100 54.840 -0.106 0.000 0.852 273 L CB 1.982 43.933 42.059 -0.180 0.000 1.282 273 L HN 0.635 nan 8.230 nan 0.000 0.403 274 A N 1.323 123.999 122.820 -0.241 0.000 2.386 274 A HA 0.124 4.449 4.320 0.008 0.000 0.248 274 A C 0.446 177.819 177.584 -0.352 0.000 1.082 274 A CA 0.151 51.953 52.037 -0.393 0.000 0.789 274 A CB 0.143 18.555 19.000 -0.980 0.000 1.025 274 A HN 0.763 nan 8.150 nan 0.000 0.490 275 Y N 1.772 121.886 120.300 -0.310 0.000 2.165 275 Y HA -0.321 4.234 4.550 0.009 0.000 0.286 275 Y C 2.002 177.786 175.900 -0.194 0.000 1.155 275 Y CA 2.764 60.759 58.100 -0.175 0.000 1.164 275 Y CB -0.730 37.714 38.460 -0.028 0.000 0.978 275 Y HN 0.827 nan 8.280 nan 0.000 0.513 276 Y N -1.006 119.118 120.300 -0.294 0.000 2.352 276 Y HA -0.030 4.525 4.550 0.008 0.000 0.292 276 Y C 1.905 177.556 175.900 -0.415 0.000 1.136 276 Y CA 1.087 58.891 58.100 -0.494 0.000 1.227 276 Y CB -1.265 36.731 38.460 -0.772 0.000 0.991 276 Y HN 0.167 nan 8.280 nan 0.000 0.545 277 E N 0.822 120.793 120.200 -0.381 0.000 2.107 277 E HA -0.075 4.279 4.350 0.008 0.000 0.191 277 E C 2.107 178.658 176.600 -0.082 0.000 0.982 277 E CA 1.220 57.560 56.400 -0.100 0.000 0.809 277 E CB -0.176 29.445 29.700 -0.133 0.000 0.756 277 E HN 0.550 nan 8.360 nan 0.000 0.459 278 I N 0.741 121.174 120.570 -0.229 0.000 2.394 278 I HA -0.280 3.895 4.170 0.008 0.000 0.251 278 I C 2.278 178.243 176.117 -0.253 0.000 1.136 278 I CA 0.469 61.618 61.300 -0.252 0.000 1.425 278 I CB -0.208 37.571 38.000 -0.368 0.000 1.079 278 I HN 0.247 nan 8.210 nan 0.000 0.425 279 c N 0.544 118.927 118.600 -0.363 0.000 2.425 279 c HA -0.197 4.377 4.570 0.008 0.000 0.277 279 c C 2.545 176.528 174.090 -0.177 0.000 1.280 279 c CA 1.391 57.527 56.329 -0.322 0.000 1.744 279 c CB -0.963 41.363 42.510 -0.307 0.000 1.989 279 c HN 0.562 nan 8.230 nan 0.000 0.491 280 D N -0.432 119.985 120.400 0.028 0.000 2.149 280 D HA -0.125 4.520 4.640 0.008 0.000 0.201 280 D C 1.839 178.212 176.300 0.121 0.000 0.972 280 D CA 0.762 54.878 54.000 0.192 0.000 0.835 280 D CB -0.338 40.641 40.800 0.297 0.000 0.966 280 D HN 0.454 nan 8.370 nan 0.000 0.476 281 F N 0.495 120.401 119.950 -0.074 0.000 2.095 281 F HA -0.132 4.399 4.527 0.007 0.000 0.298 281 F C 1.824 177.541 175.800 -0.139 0.000 1.104 281 F CA 0.942 58.888 58.000 -0.090 0.000 1.232 281 F CB -0.323 38.595 39.000 -0.136 0.000 0.987 281 F HN -0.034 nan 8.300 nan 0.000 0.475 282 L N 0.432 121.558 121.223 -0.161 0.000 2.137 282 L HA -0.256 4.089 4.340 0.008 0.000 0.213 282 L C 0.881 177.549 176.870 -0.337 0.000 1.085 282 L CA 1.253 55.924 54.840 -0.281 0.000 0.760 282 L CB -1.434 40.454 42.059 -0.285 0.000 0.893 282 L HN 0.117 nan 8.230 nan 0.000 0.434 283 H N 0.359 119.326 119.070 -0.171 0.000 3.138 283 H HA 0.256 4.817 4.556 0.008 0.000 0.275 283 H C 1.467 176.674 175.328 -0.202 0.000 0.997 283 H CA 0.773 56.733 56.048 -0.147 0.000 1.460 283 H CB -0.213 29.490 29.762 -0.099 0.000 1.524 283 H HN 0.317 nan 8.280 nan 0.000 0.532 284 G N 2.174 110.935 108.800 -0.066 0.000 2.141 284 G HA2 -0.189 3.776 3.960 0.008 0.000 0.242 284 G HA3 -0.189 3.776 3.960 0.008 0.000 0.242 284 G C 0.383 175.167 174.900 -0.193 0.000 0.982 284 G CA 0.094 45.128 45.100 -0.111 0.000 0.662 284 G HN 0.905 nan 8.290 nan 0.000 0.527 285 A N -0.641 122.027 122.820 -0.254 0.000 2.299 285 A HA 0.897 5.222 4.320 0.008 0.000 0.332 285 A C 0.275 177.745 177.584 -0.191 0.000 1.131 285 A CA 0.350 52.215 52.037 -0.288 0.000 0.844 285 A CB 1.142 19.881 19.000 -0.437 0.000 1.251 285 A HN 0.704 nan 8.150 nan 0.000 0.486 286 T N 1.994 116.440 114.554 -0.180 0.000 2.756 286 T HA 0.500 4.854 4.350 0.008 0.000 0.290 286 T C 0.235 174.656 174.700 -0.466 0.000 0.985 286 T CA -0.127 61.803 62.100 -0.284 0.000 0.955 286 T CB 0.509 69.228 68.868 -0.248 0.000 0.930 286 T HN 0.843 nan 8.240 nan 0.000 0.451 287 T N 1.944 116.231 114.554 -0.444 0.000 2.897 287 T HA 0.492 4.847 4.350 0.008 0.000 0.294 287 T C -0.485 173.786 174.700 -0.715 0.000 1.004 287 T CA -0.717 61.125 62.100 -0.429 0.000 1.106 287 T CB 0.687 69.432 68.868 -0.205 0.000 0.949 287 T HN 0.560 nan 8.240 nan 0.000 0.520 288 H N 1.103 119.844 119.070 -0.547 0.000 2.980 288 H HA 0.671 5.232 4.556 0.008 0.000 0.367 288 H C -0.597 174.328 175.328 -0.672 0.000 1.206 288 H CA -0.887 54.731 56.048 -0.716 0.000 1.126 288 H CB 2.313 31.235 29.762 -1.400 0.000 1.838 288 H HN 0.724 nan 8.280 nan 0.000 0.552 289 R N 1.707 122.046 120.500 -0.268 0.000 2.522 289 R HA 0.279 4.624 4.340 0.008 0.000 0.283 289 R C -1.487 174.778 176.300 -0.059 0.000 1.074 289 R CA -0.636 55.327 56.100 -0.228 0.000 0.925 289 R CB 1.105 31.325 30.300 -0.133 0.000 1.205 289 R HN 0.205 nan 8.270 nan 0.000 0.436 290 F N 4.827 124.861 119.950 0.140 0.000 2.471 290 F HA 0.211 4.743 4.527 0.008 0.000 0.365 290 F C 1.851 177.678 175.800 0.044 0.000 1.095 290 F CA -0.607 57.455 58.000 0.104 0.000 1.174 290 F CB 0.973 40.019 39.000 0.076 0.000 1.105 290 F HN 0.578 nan 8.300 nan 0.000 0.535 291 R N 0.642 121.274 120.500 0.221 0.000 2.073 291 R HA -0.084 4.261 4.340 0.008 0.000 0.229 291 R C 0.986 177.366 176.300 0.133 0.000 1.120 291 R CA 1.425 57.605 56.100 0.133 0.000 0.967 291 R CB -0.321 30.035 30.300 0.094 0.000 0.862 291 R HN 0.369 nan 8.270 nan 0.000 0.436 292 D N 1.266 121.740 120.400 0.125 0.000 2.103 292 D HA -0.178 4.467 4.640 0.008 0.000 0.190 292 D C 1.913 178.303 176.300 0.151 0.000 0.997 292 D CA 1.707 55.758 54.000 0.085 0.000 0.833 292 D CB -0.198 40.617 40.800 0.025 0.000 0.961 292 D HN 0.390 nan 8.370 nan 0.000 0.447 293 Q N -0.349 119.530 119.800 0.131 0.000 2.398 293 Q HA 0.129 4.474 4.340 0.008 0.000 0.204 293 Q C 0.021 176.056 176.000 0.058 0.000 0.932 293 Q CA 0.080 55.938 55.803 0.090 0.000 0.916 293 Q CB 0.230 28.962 28.738 -0.011 0.000 1.024 293 Q HN 0.236 nan 8.270 nan 0.000 0.504 294 Q N -0.863 119.001 119.800 0.107 0.000 2.481 294 Q HA -0.135 4.210 4.340 0.008 0.000 0.283 294 Q C -1.209 174.748 176.000 -0.072 0.000 1.292 294 Q CA 0.436 56.264 55.803 0.041 0.000 0.819 294 Q CB -2.106 26.671 28.738 0.064 0.000 1.202 294 Q HN 0.298 nan 8.270 nan 0.000 0.446 295 V N -3.789 116.065 119.914 -0.100 0.000 2.925 295 V HA 0.946 5.071 4.120 0.008 0.000 0.311 295 V C -2.653 173.281 176.094 -0.267 0.000 1.104 295 V CA -2.209 59.920 62.300 -0.285 0.000 0.954 295 V CB 2.523 33.926 31.823 -0.700 0.000 1.022 295 V HN 0.006 nan 8.190 nan 0.000 0.427 296 P HA 0.618 nan 4.420 nan 0.000 0.287 296 P C -2.030 175.024 177.300 -0.411 0.000 1.290 296 P CA -0.455 62.385 63.100 -0.432 0.000 0.889 296 P CB 1.927 33.323 31.700 -0.508 0.000 1.190 297 Y N -1.579 118.452 120.300 -0.448 0.000 2.562 297 Y HA 0.842 5.397 4.550 0.007 0.000 0.345 297 Y C -1.723 174.066 175.900 -0.185 0.000 1.045 297 Y CA -1.537 56.315 58.100 -0.414 0.000 1.028 297 Y CB 0.966 38.946 38.460 -0.801 0.000 1.297 297 Y HN 0.607 nan 8.280 nan 0.000 0.463 298 A N 1.379 124.164 122.820 -0.060 0.000 2.413 298 A HA 0.905 5.230 4.320 0.008 0.000 0.307 298 A C -1.128 176.483 177.584 0.044 0.000 1.087 298 A CA -0.828 51.201 52.037 -0.014 0.000 0.750 298 A CB 1.696 20.806 19.000 0.183 0.000 1.296 298 A HN 0.814 nan 8.150 nan 0.000 0.423 299 T N 1.307 115.943 114.554 0.137 0.000 2.916 299 T HA 0.618 4.973 4.350 0.008 0.000 0.298 299 T C -0.925 173.883 174.700 0.180 0.000 1.031 299 T CA -0.580 61.679 62.100 0.265 0.000 0.993 299 T CB 1.391 70.472 68.868 0.355 0.000 1.045 299 T HN 0.648 nan 8.240 nan 0.000 0.454 300 K N 1.876 122.417 120.400 0.236 0.000 2.581 300 K HA 0.529 4.854 4.320 0.008 0.000 0.249 300 K C 0.680 177.363 176.600 0.138 0.000 0.966 300 K CA 0.055 56.359 56.287 0.029 0.000 0.811 300 K CB 1.293 33.572 32.500 -0.368 0.000 1.223 300 K HN 0.870 nan 8.250 nan 0.000 0.438 301 G N 3.840 112.697 108.800 0.095 0.000 2.622 301 G HA2 -0.399 3.565 3.960 0.008 0.000 0.307 301 G HA3 -0.399 3.565 3.960 0.008 0.000 0.307 301 G C 0.114 175.109 174.900 0.159 0.000 1.226 301 G CA 0.701 45.867 45.100 0.111 0.000 0.997 301 G HN 0.843 nan 8.290 nan 0.000 0.551 302 N N 0.950 119.750 118.700 0.167 0.000 2.273 302 N HA 0.204 4.949 4.740 0.008 0.000 0.231 302 N C 0.042 175.695 175.510 0.238 0.000 1.134 302 N CA 0.273 53.432 53.050 0.182 0.000 0.856 302 N CB 0.624 39.192 38.487 0.134 0.000 1.068 302 N HN 0.521 nan 8.380 nan 0.000 0.510 303 Q N 0.481 120.457 119.800 0.293 0.000 2.307 303 Q HA 0.255 4.600 4.340 0.008 0.000 0.262 303 Q C -1.498 174.761 176.000 0.431 0.000 0.961 303 Q CA -0.231 55.772 55.803 0.334 0.000 0.882 303 Q CB 1.619 30.574 28.738 0.362 0.000 1.264 303 Q HN 0.429 nan 8.270 nan 0.000 0.446 304 W N 3.543 124.973 121.300 0.217 0.000 2.471 304 W HA 0.553 5.216 4.660 0.006 0.000 0.318 304 W C -1.238 175.400 176.519 0.200 0.000 1.034 304 W CA -0.574 56.929 57.345 0.264 0.000 1.224 304 W CB 1.169 30.785 29.460 0.259 0.000 1.335 304 W HN 0.263 nan 8.180 nan 0.000 0.452 305 V N 5.914 125.706 119.914 -0.202 0.000 2.444 305 V HA 0.671 4.796 4.120 0.008 0.000 0.294 305 V C -0.025 175.916 176.094 -0.256 0.000 1.022 305 V CA -0.988 61.186 62.300 -0.210 0.000 0.850 305 V CB 1.141 32.717 31.823 -0.410 0.000 0.992 305 V HN 0.657 nan 8.190 nan 0.000 0.426 306 A N 5.984 128.751 122.820 -0.089 0.000 2.260 306 A HA 0.878 5.203 4.320 0.008 0.000 0.308 306 A C -0.794 176.794 177.584 0.006 0.000 1.254 306 A CA -0.257 51.668 52.037 -0.187 0.000 0.874 306 A CB 0.288 19.235 19.000 -0.088 0.000 1.153 306 A HN 1.175 nan 8.150 nan 0.000 0.527 307 Y N -0.437 119.817 120.300 -0.076 0.000 2.840 307 Y HA 0.763 5.318 4.550 0.008 0.000 0.324 307 Y C -1.493 174.512 175.900 0.175 0.000 1.378 307 Y CA -1.835 56.314 58.100 0.081 0.000 1.077 307 Y CB 0.538 39.022 38.460 0.039 0.000 1.361 307 Y HN 0.451 nan 8.280 nan 0.000 0.459 308 D N 1.120 121.596 120.400 0.126 0.000 2.498 308 D HA 0.377 5.022 4.640 0.008 0.000 0.247 308 D C -1.222 175.111 176.300 0.054 0.000 1.070 308 D CA -0.402 53.575 54.000 -0.039 0.000 0.842 308 D CB 1.595 42.371 40.800 -0.040 0.000 1.361 308 D HN 0.628 nan 8.370 nan 0.000 0.484 309 D N 0.331 120.719 120.400 -0.020 0.000 2.650 309 D HA 0.146 4.790 4.640 0.008 0.000 0.255 309 D C 0.820 177.099 176.300 -0.036 0.000 1.135 309 D CA -0.494 53.547 54.000 0.069 0.000 1.099 309 D CB 0.579 41.510 40.800 0.217 0.000 1.273 309 D HN 0.241 nan 8.370 nan 0.000 0.628 310 Q N -0.304 119.504 119.800 0.013 0.000 2.045 310 Q HA -0.233 4.112 4.340 0.008 0.000 0.206 310 Q C 1.954 177.954 176.000 -0.001 0.000 0.991 310 Q CA 2.382 58.188 55.803 0.005 0.000 0.851 310 Q CB -0.240 28.528 28.738 0.050 0.000 0.911 310 Q HN 0.743 nan 8.270 nan 0.000 0.418 311 E N 0.496 120.700 120.200 0.006 0.000 2.077 311 E HA -0.188 4.167 4.350 0.008 0.000 0.193 311 E C 2.081 178.667 176.600 -0.022 0.000 0.989 311 E CA 1.470 57.869 56.400 -0.002 0.000 0.800 311 E CB -0.381 29.320 29.700 0.003 0.000 0.746 311 E HN 0.150 nan 8.360 nan 0.000 0.452 312 S N 0.514 116.186 115.700 -0.047 0.000 2.368 312 S HA -0.198 4.277 4.470 0.008 0.000 0.226 312 S C 2.121 176.683 174.600 -0.063 0.000 1.044 312 S CA 1.851 60.005 58.200 -0.077 0.000 1.062 312 S CB -0.587 62.539 63.200 -0.123 0.000 0.931 312 S HN 0.274 nan 8.310 nan 0.000 0.440 313 V N 1.759 121.642 119.914 -0.052 0.000 2.515 313 V HA -0.068 4.057 4.120 0.008 0.000 0.250 313 V C 2.602 178.686 176.094 -0.017 0.000 1.058 313 V CA 1.874 64.154 62.300 -0.034 0.000 1.064 313 V CB -0.641 31.159 31.823 -0.039 0.000 0.675 313 V HN 0.484 nan 8.190 nan 0.000 0.461 314 K N 0.091 120.484 120.400 -0.012 0.000 2.097 314 K HA -0.150 4.175 4.320 0.008 0.000 0.205 314 K C 2.138 178.740 176.600 0.003 0.000 1.050 314 K CA 1.300 57.586 56.287 -0.002 0.000 0.938 314 K CB -0.310 32.194 32.500 0.006 0.000 0.718 314 K HN 0.484 nan 8.250 nan 0.000 0.442 315 N N 1.349 120.048 118.700 -0.002 0.000 2.069 315 N HA -0.186 4.559 4.740 0.008 0.000 0.191 315 N C 1.497 177.011 175.510 0.007 0.000 1.031 315 N CA 1.374 54.428 53.050 0.007 0.000 0.852 315 N CB 0.131 38.610 38.487 -0.012 0.000 1.018 315 N HN 0.164 nan 8.380 nan 0.000 0.423 316 K N 0.499 120.884 120.400 -0.025 0.000 2.097 316 K HA -0.065 4.260 4.320 0.008 0.000 0.206 316 K C 2.109 178.745 176.600 0.060 0.000 1.049 316 K CA 1.064 57.345 56.287 -0.010 0.000 0.933 316 K CB -0.097 32.389 32.500 -0.024 0.000 0.717 316 K HN 0.193 nan 8.250 nan 0.000 0.442 317 A N 1.905 124.738 122.820 0.021 0.000 1.902 317 A HA -0.166 4.159 4.320 0.008 0.000 0.217 317 A C 2.063 179.631 177.584 -0.026 0.000 1.181 317 A CA 1.189 53.219 52.037 -0.012 0.000 0.623 317 A CB -0.341 18.638 19.000 -0.035 0.000 0.818 317 A HN 0.214 nan 8.150 nan 0.000 0.443 318 R N -2.155 118.351 120.500 0.010 0.000 2.092 318 R HA -0.137 4.208 4.340 0.008 0.000 0.231 318 R C 2.135 178.462 176.300 0.045 0.000 1.119 318 R CA 1.524 57.632 56.100 0.014 0.000 0.970 318 R CB -0.607 29.720 30.300 0.044 0.000 0.864 318 R HN 0.679 nan 8.270 nan 0.000 0.440 319 Y N 2.131 122.414 120.300 -0.028 0.000 2.049 319 Y HA -0.277 4.278 4.550 0.009 0.000 0.277 319 Y C 2.253 178.146 175.900 -0.012 0.000 1.143 319 Y CA 1.728 59.820 58.100 -0.014 0.000 1.115 319 Y CB -0.632 37.783 38.460 -0.075 0.000 0.975 319 Y HN 0.006 nan 8.280 nan 0.000 0.487 320 L N 0.446 121.701 121.223 0.052 0.000 2.064 320 L HA -0.335 4.010 4.340 0.008 0.000 0.216 320 L C 2.355 179.157 176.870 -0.114 0.000 1.077 320 L CA 2.085 56.908 54.840 -0.028 0.000 0.766 320 L CB -0.481 41.597 42.059 0.032 0.000 0.890 320 L HN 0.282 nan 8.230 nan 0.000 0.435 321 K N -0.122 120.195 120.400 -0.138 0.000 2.025 321 K HA -0.131 4.194 4.320 0.008 0.000 0.207 321 K C 1.857 178.425 176.600 -0.053 0.000 1.049 321 K CA 1.497 57.706 56.287 -0.130 0.000 0.933 321 K CB -0.337 32.055 32.500 -0.180 0.000 0.714 321 K HN 0.494 nan 8.250 nan 0.000 0.438 322 N N 0.956 119.595 118.700 -0.102 0.000 2.289 322 N HA -0.121 4.624 4.740 0.008 0.000 0.184 322 N C 1.374 176.805 175.510 -0.133 0.000 1.016 322 N CA 0.901 53.895 53.050 -0.095 0.000 0.872 322 N CB -0.029 38.404 38.487 -0.089 0.000 0.973 322 N HN 0.192 nan 8.380 nan 0.000 0.433 323 R N 0.684 121.050 120.500 -0.223 0.000 2.317 323 R HA 0.154 4.498 4.340 0.008 0.000 0.208 323 R C -0.178 176.077 176.300 -0.075 0.000 0.914 323 R CA -0.029 55.958 56.100 -0.188 0.000 1.060 323 R CB 0.206 30.316 30.300 -0.316 0.000 1.015 323 R HN 0.221 nan 8.270 nan 0.000 0.498 324 Q N 0.772 120.559 119.800 -0.021 0.000 2.463 324 Q HA -0.182 4.163 4.340 0.008 0.000 0.299 324 Q C -0.637 175.404 176.000 0.068 0.000 1.353 324 Q CA 0.327 56.163 55.803 0.056 0.000 0.828 324 Q CB -1.532 27.224 28.738 0.029 0.000 1.157 324 Q HN 0.381 nan 8.270 nan 0.000 0.436 325 L N -1.199 120.070 121.223 0.076 0.000 2.479 325 L HA 0.360 4.705 4.340 0.008 0.000 0.249 325 L C 1.675 178.632 176.870 0.145 0.000 1.178 325 L CA 0.446 55.335 54.840 0.082 0.000 0.811 325 L CB 0.147 42.243 42.059 0.062 0.000 1.187 325 L HN 0.361 nan 8.230 nan 0.000 0.480 326 A N 0.076 122.962 122.820 0.110 0.000 1.968 326 A HA 0.333 4.658 4.320 0.008 0.000 0.217 326 A C 0.896 178.575 177.584 0.159 0.000 1.169 326 A CA 1.382 53.479 52.037 0.100 0.000 0.638 326 A CB -0.341 18.689 19.000 0.051 0.000 0.812 326 A HN 0.955 nan 8.150 nan 0.000 0.446 327 G N -3.054 105.827 108.800 0.135 0.000 2.351 327 G HA2 0.573 4.538 3.960 0.008 0.000 0.279 327 G HA3 0.573 4.538 3.960 0.008 0.000 0.279 327 G C -0.838 174.097 174.900 0.059 0.000 1.297 327 G CA -0.118 45.048 45.100 0.111 0.000 0.886 327 G HN 1.181 nan 8.290 nan 0.000 0.493 328 A N -0.460 122.387 122.820 0.046 0.000 2.322 328 A HA 0.895 5.220 4.320 0.008 0.000 0.327 328 A C -0.232 177.418 177.584 0.110 0.000 1.134 328 A CA -0.507 51.579 52.037 0.082 0.000 0.831 328 A CB 1.832 20.871 19.000 0.065 0.000 1.288 328 A HN 1.567 nan 8.150 nan 0.000 0.472 329 M N 2.413 122.128 119.600 0.191 0.000 2.263 329 M HA 0.514 4.999 4.480 0.008 0.000 0.295 329 M C -1.972 174.527 176.300 0.331 0.000 1.028 329 M CA -0.429 55.038 55.300 0.278 0.000 0.921 329 M CB 1.236 34.066 32.600 0.384 0.000 1.601 329 M HN 0.401 nan 8.290 nan 0.000 0.440 330 V N 5.372 125.477 119.914 0.319 0.000 2.539 330 V HA 0.388 4.513 4.120 0.008 0.000 0.292 330 V C 0.067 176.441 176.094 0.466 0.000 1.045 330 V CA -0.606 61.877 62.300 0.305 0.000 0.945 330 V CB 1.775 33.715 31.823 0.193 0.000 0.993 330 V HN 0.932 nan 8.190 nan 0.000 0.464 331 W N 2.464 123.836 121.300 0.119 0.000 2.030 331 W HA 0.584 5.248 4.660 0.008 0.000 0.371 331 W C 0.647 177.225 176.519 0.098 0.000 1.456 331 W CA -0.617 56.775 57.345 0.079 0.000 1.570 331 W CB 1.064 30.490 29.460 -0.057 0.000 1.249 331 W HN 0.682 nan 8.180 nan 0.000 0.677 332 A N 1.754 124.260 122.820 -0.524 0.000 2.565 332 A HA 0.003 4.328 4.320 0.008 0.000 0.237 332 A C 0.811 178.329 177.584 -0.111 0.000 1.053 332 A CA 0.091 51.855 52.037 -0.455 0.000 0.755 332 A CB 0.342 18.828 19.000 -0.856 0.000 0.980 332 A HN 0.773 nan 8.150 nan 0.000 0.506 333 L N 1.132 122.340 121.223 -0.025 0.000 2.131 333 L HA -0.198 4.147 4.340 0.008 0.000 0.210 333 L C 1.892 178.882 176.870 0.200 0.000 1.092 333 L CA 1.979 56.940 54.840 0.202 0.000 0.759 333 L CB -0.532 41.637 42.059 0.182 0.000 0.903 333 L HN 0.973 nan 8.230 nan 0.000 0.435 334 D N -0.847 119.487 120.400 -0.109 0.000 2.355 334 D HA -0.106 4.539 4.640 0.008 0.000 0.218 334 D C 1.773 178.070 176.300 -0.005 0.000 1.004 334 D CA 0.589 54.430 54.000 -0.264 0.000 0.880 334 D CB -0.055 40.412 40.800 -0.556 0.000 0.911 334 D HN 0.307 nan 8.370 nan 0.000 0.528 335 L N -0.641 120.583 121.223 0.002 0.000 2.590 335 L HA 0.213 4.558 4.340 0.008 0.000 0.227 335 L C 0.965 177.926 176.870 0.152 0.000 1.099 335 L CA -0.247 54.595 54.840 0.003 0.000 0.872 335 L CB 0.067 42.081 42.059 -0.074 0.000 1.088 335 L HN 0.056 nan 8.230 nan 0.000 0.479 336 D N 0.277 120.852 120.400 0.291 0.000 2.433 336 D HA -0.024 4.621 4.640 0.008 0.000 0.255 336 D C -0.377 176.167 176.300 0.408 0.000 1.226 336 D CA -0.170 54.050 54.000 0.366 0.000 1.015 336 D CB 1.087 42.135 40.800 0.413 0.000 1.091 336 D HN -0.173 nan 8.370 nan 0.000 0.527 337 D N 0.498 121.077 120.400 0.298 0.000 2.558 337 D HA 0.024 4.669 4.640 0.008 0.000 0.221 337 D C 0.973 177.101 176.300 -0.287 0.000 1.143 337 D CA -0.361 53.666 54.000 0.045 0.000 1.010 337 D CB -0.917 39.933 40.800 0.083 0.000 1.068 337 D HN 0.306 nan 8.370 nan 0.000 0.511 338 F N 0.914 120.572 119.950 -0.487 0.000 2.365 338 F HA 0.063 4.595 4.527 0.008 0.000 0.300 338 F C 1.713 177.168 175.800 -0.574 0.000 1.090 338 F CA 0.476 57.867 58.000 -1.014 0.000 1.408 338 F CB -0.310 38.299 39.000 -0.650 0.000 1.060 338 F HN 0.070 nan 8.300 nan 0.000 0.534 339 R N 0.491 120.483 120.500 -0.846 0.000 2.173 339 R HA 0.221 4.566 4.340 0.008 0.000 0.208 339 R C 1.813 177.952 176.300 -0.268 0.000 1.035 339 R CA 0.656 56.455 56.100 -0.502 0.000 1.004 339 R CB -0.455 29.502 30.300 -0.570 0.000 0.917 339 R HN 0.523 nan 8.270 nan 0.000 0.462 340 G N 1.145 109.807 108.800 -0.230 0.000 2.155 340 G HA2 -0.300 3.665 3.960 0.008 0.000 0.257 340 G HA3 -0.300 3.665 3.960 0.008 0.000 0.257 340 G C 0.730 175.588 174.900 -0.070 0.000 0.983 340 G CA 0.958 46.001 45.100 -0.094 0.000 0.676 340 G HN 0.478 nan 8.290 nan 0.000 0.528 341 T N -3.460 111.036 114.554 -0.096 0.000 3.092 341 T HA 0.564 4.919 4.350 0.008 0.000 0.258 341 T C 1.358 175.884 174.700 -0.291 0.000 1.031 341 T CA 0.577 62.560 62.100 -0.195 0.000 0.925 341 T CB -0.092 68.587 68.868 -0.314 0.000 1.036 341 T HN 0.178 nan 8.240 nan 0.000 0.544 342 F N 0.588 120.434 119.950 -0.173 0.000 2.712 342 F HA 0.395 4.926 4.527 0.007 0.000 0.297 342 F C 0.995 176.745 175.800 -0.083 0.000 1.114 342 F CA -1.016 56.911 58.000 -0.121 0.000 1.305 342 F CB 0.563 39.483 39.000 -0.135 0.000 1.086 342 F HN 0.204 nan 8.300 nan 0.000 0.599 343 c N 1.514 120.167 118.600 0.089 0.000 2.503 343 c HA 0.660 5.235 4.570 0.008 0.000 0.356 343 c C 1.523 175.637 174.090 0.040 0.000 1.168 343 c CA -0.740 55.603 56.329 0.024 0.000 1.655 343 c CB -1.133 41.374 42.510 -0.005 0.000 1.660 343 c HN 0.816 nan 8.230 nan 0.000 0.484 344 G N 2.499 111.323 108.800 0.040 0.000 2.698 344 G HA2 -0.330 3.635 3.960 0.008 0.000 0.346 344 G HA3 -0.330 3.635 3.960 0.008 0.000 0.346 344 G C 0.415 175.326 174.900 0.019 0.000 1.287 344 G CA 0.725 45.843 45.100 0.030 0.000 0.990 344 G HN 1.053 nan 8.290 nan 0.000 0.545 345 Q N 1.241 121.061 119.800 0.033 0.000 3.700 345 Q HA -0.164 4.180 4.340 0.008 0.000 0.401 345 Q C 0.564 176.582 176.000 0.030 0.000 1.030 345 Q CA 1.173 56.996 55.803 0.034 0.000 1.246 345 Q CB -0.393 28.375 28.738 0.051 0.000 1.132 345 Q HN 0.606 nan 8.270 nan 0.000 0.504 346 N N 1.956 120.665 118.700 0.016 0.000 2.717 346 N HA -0.049 4.696 4.740 0.008 0.000 0.197 346 N C 0.205 175.729 175.510 0.023 0.000 1.215 346 N CA 0.496 53.550 53.050 0.007 0.000 0.949 346 N CB -0.072 38.416 38.487 0.001 0.000 0.999 346 N HN 0.548 nan 8.380 nan 0.000 0.448 347 L N 0.036 121.286 121.223 0.045 0.000 2.456 347 L HA 0.066 4.411 4.340 0.008 0.000 0.272 347 L C 0.522 177.435 176.870 0.072 0.000 1.189 347 L CA 0.268 55.151 54.840 0.070 0.000 0.846 347 L CB 0.675 42.788 42.059 0.090 0.000 1.111 347 L HN 0.022 nan 8.230 nan 0.000 0.475 348 T N 3.724 118.335 114.554 0.096 0.000 2.829 348 T HA 0.345 4.700 4.350 0.008 0.000 0.282 348 T C -0.268 174.566 174.700 0.224 0.000 0.990 348 T CA -0.102 62.038 62.100 0.067 0.000 1.028 348 T CB 0.106 69.021 68.868 0.079 0.000 0.951 348 T HN 0.444 nan 8.240 nan 0.000 0.460 349 F N 3.592 123.626 119.950 0.139 0.000 2.985 349 F HA -0.138 4.394 4.527 0.009 0.000 0.303 349 F C -1.884 173.995 175.800 0.131 0.000 0.976 349 F CA -0.110 57.981 58.000 0.151 0.000 1.013 349 F CB -1.798 37.279 39.000 0.130 0.000 1.060 349 F HN 0.554 nan 8.300 nan 0.000 0.780 350 P HA -0.243 nan 4.420 nan 0.000 0.214 350 P C 1.955 179.347 177.300 0.154 0.000 1.172 350 P CA 1.524 64.754 63.100 0.217 0.000 0.925 350 P CB 0.202 32.076 31.700 0.291 0.000 0.793 351 L N -0.984 120.296 121.223 0.094 0.000 1.955 351 L HA -0.177 4.168 4.340 0.008 0.000 0.213 351 L C 2.425 179.330 176.870 0.058 0.000 1.072 351 L CA 2.316 57.145 54.840 -0.018 0.000 0.755 351 L CB -2.052 39.904 42.059 -0.172 0.000 0.888 351 L HN 0.009 nan 8.230 nan 0.000 0.432 352 T N -1.328 113.302 114.554 0.128 0.000 2.803 352 T HA -0.178 4.177 4.350 0.008 0.000 0.269 352 T C 2.070 176.818 174.700 0.080 0.000 1.052 352 T CA 1.506 63.666 62.100 0.101 0.000 1.136 352 T CB -0.281 68.643 68.868 0.093 0.000 0.864 352 T HN 0.280 nan 8.240 nan 0.000 0.467 353 S N 1.315 117.086 115.700 0.118 0.000 2.368 353 S HA -0.008 4.467 4.470 0.008 0.000 0.224 353 S C 2.642 177.281 174.600 0.066 0.000 1.029 353 S CA 0.883 59.142 58.200 0.097 0.000 0.988 353 S CB -0.614 62.665 63.200 0.132 0.000 0.838 353 S HN 0.620 nan 8.310 nan 0.000 0.462 354 A N 1.404 124.260 122.820 0.061 0.000 1.892 354 A HA -0.112 4.213 4.320 0.008 0.000 0.218 354 A C 2.356 179.954 177.584 0.025 0.000 1.188 354 A CA 1.855 53.916 52.037 0.039 0.000 0.631 354 A CB -1.132 17.885 19.000 0.027 0.000 0.822 354 A HN 0.338 nan 8.150 nan 0.000 0.447 355 V N 0.209 120.137 119.914 0.023 0.000 2.255 355 V HA -0.320 3.805 4.120 0.008 0.000 0.247 355 V C 2.557 178.655 176.094 0.006 0.000 1.051 355 V CA 2.521 64.828 62.300 0.011 0.000 1.018 355 V CB -0.715 31.121 31.823 0.023 0.000 0.641 355 V HN 0.685 nan 8.190 nan 0.000 0.445 356 K N -0.279 120.135 120.400 0.023 0.000 2.032 356 K HA -0.261 4.064 4.320 0.008 0.000 0.209 356 K C 1.925 178.541 176.600 0.027 0.000 1.048 356 K CA 2.070 58.374 56.287 0.028 0.000 0.927 356 K CB -0.303 32.220 32.500 0.038 0.000 0.712 356 K HN 0.479 nan 8.250 nan 0.000 0.441 357 D N 0.190 120.607 120.400 0.028 0.000 2.106 357 D HA -0.166 4.479 4.640 0.008 0.000 0.191 357 D C 1.967 178.276 176.300 0.014 0.000 0.997 357 D CA 1.348 55.364 54.000 0.027 0.000 0.834 357 D CB -0.310 40.508 40.800 0.030 0.000 0.956 357 D HN 0.057 nan 8.370 nan 0.000 0.448 358 V N 0.823 120.736 119.914 -0.003 0.000 2.343 358 V HA -0.201 3.924 4.120 0.008 0.000 0.247 358 V C 2.425 178.480 176.094 -0.065 0.000 1.051 358 V CA 0.964 63.248 62.300 -0.027 0.000 1.036 358 V CB -0.330 31.470 31.823 -0.038 0.000 0.654 358 V HN 0.130 nan 8.190 nan 0.000 0.451 359 L N 0.034 121.206 121.223 -0.084 0.000 2.275 359 L HA 0.007 4.352 4.340 0.008 0.000 0.215 359 L C 2.218 179.119 176.870 0.051 0.000 1.119 359 L CA 1.971 56.725 54.840 -0.144 0.000 0.790 359 L CB -0.895 41.109 42.059 -0.091 0.000 0.919 359 L HN 0.326 nan 8.230 nan 0.000 0.443 360 A N -2.170 120.686 122.820 0.059 0.000 2.167 360 A HA 0.072 4.397 4.320 0.008 0.000 0.208 360 A C 1.977 179.606 177.584 0.075 0.000 1.198 360 A CA 0.067 52.159 52.037 0.092 0.000 0.863 360 A CB -0.073 18.968 19.000 0.069 0.000 0.904 360 A HN 0.219 nan 8.150 nan 0.000 0.484 361 E N -0.682 119.549 120.200 0.052 0.000 2.515 361 E HA 0.172 4.527 4.350 0.008 0.000 0.201 361 E C -0.110 176.525 176.600 0.057 0.000 1.071 361 E CA 0.521 56.948 56.400 0.045 0.000 0.880 361 E CB 0.016 29.734 29.700 0.031 0.000 0.828 361 E HN 0.269 nan 8.360 nan 0.000 0.540 362 V N 0.000 119.968 119.914 0.090 0.000 2.409 362 V HA 0.000 4.125 4.120 0.008 0.000 0.244 362 V CA 0.000 62.372 62.300 0.121 0.000 1.235 362 V CB 0.000 31.878 31.823 0.091 0.000 1.184 362 V HN 0.000 nan 8.190 nan 0.000 0.556