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 1xrv_1_A DATA FIRST_RESID 1 DATA SEQUENCE YKLIcYYTSW SQYREGDGSC FPDAIDPFLc THVIYSFANI SNNEIDTWEW DATA SEQUENCE NDVTLYDTLN TLKNRNPNLK TLLSVGGWNF GPQRFSKIAS KTQSRRTFIK DATA SEQUENCE SVPPFLRTHG FDGLDLAWLY PGRRDKRHLT TLVKEMKAEF IREAQAGTEQ DATA SEQUENCE LLLSAAVSAG KIAIDRGYDI AQISRHLDFI SLLTYDFHGA WRQTVGHHSP DATA SEQUENCE LFRGQEDASS XRFSNADYAV SYMLRLGAPA NKLVMGIPTF GKSFTLASSK DATA SEQUENCE TDVGAPVSGP GIPGQFTKEK GILAYYEIcD FLQGATTHRF RDQQVPYATK DATA SEQUENCE GNQWVAYDDQ ESVKNKARYL KNRQLAGAMV WALDLDDFRG TFcGQNLTFP DATA SEQUENCE LTSAVKDVLA RA 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 0.000 175.900 175.900 -0.001 0.000 1.272 1 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 1 Y CB 0.000 38.463 38.460 0.004 0.000 1.050 2 K N 3.083 123.564 120.400 0.134 0.000 2.144 2 K HA 0.625 4.949 4.320 0.006 0.000 0.270 2 K C -1.083 175.537 176.600 0.032 0.000 1.005 2 K CA -0.705 55.606 56.287 0.040 0.000 0.932 2 K CB 1.345 33.747 32.500 -0.164 0.000 1.021 2 K HN 0.525 nan 8.250 nan 0.000 0.462 3 L N 4.805 126.050 121.223 0.037 0.000 2.427 3 L HA 0.352 4.696 4.340 0.006 0.000 0.264 3 L C -1.341 175.536 176.870 0.011 0.000 0.989 3 L CA -0.751 54.103 54.840 0.023 0.000 0.865 3 L CB 0.809 42.887 42.059 0.032 0.000 1.209 3 L HN 0.563 nan 8.230 nan 0.000 0.430 4 I N 3.505 124.054 120.570 -0.035 0.000 2.315 4 I HA 0.272 4.446 4.170 0.006 0.000 0.291 4 I C -0.205 175.928 176.117 0.026 0.000 1.006 4 I CA -0.279 60.989 61.300 -0.054 0.000 1.265 4 I CB 1.033 38.942 38.000 -0.151 0.000 1.387 4 I HN 0.519 nan 8.210 nan 0.000 0.475 5 c N 6.722 125.317 118.600 -0.008 0.000 2.369 5 c HA 0.478 5.052 4.570 0.006 0.000 0.322 5 c C -0.000 174.061 174.090 -0.048 0.000 1.258 5 c CA -0.932 55.406 56.329 0.015 0.000 1.487 5 c CB 0.379 42.874 42.510 -0.026 0.000 2.165 5 c HN 0.552 nan 8.230 nan 0.000 0.483 6 Y N 1.409 121.697 120.300 -0.020 0.000 2.309 6 Y HA 0.403 4.957 4.550 0.007 0.000 0.327 6 Y C 0.041 175.753 175.900 -0.314 0.000 1.172 6 Y CA 0.221 58.227 58.100 -0.157 0.000 1.280 6 Y CB 0.529 38.851 38.460 -0.229 0.000 1.234 6 Y HN 0.721 nan 8.280 nan 0.000 0.512 7 Y N 2.832 122.950 120.300 -0.303 0.000 2.376 7 Y HA 0.464 5.018 4.550 0.007 0.000 0.340 7 Y C -0.506 174.958 175.900 -0.728 0.000 0.965 7 Y CA -1.127 56.693 58.100 -0.467 0.000 1.078 7 Y CB 1.294 39.558 38.460 -0.326 0.000 1.193 7 Y HN 0.635 nan 8.280 nan 0.000 0.452 8 T N 1.257 114.761 114.554 -1.750 0.000 2.794 8 T HA 0.290 4.644 4.350 0.006 0.000 0.280 8 T C 0.855 174.452 174.700 -1.838 0.000 0.987 8 T CA -0.109 60.894 62.100 -1.829 0.000 0.993 8 T CB 1.374 68.862 68.868 -2.301 0.000 0.939 8 T HN 0.736 nan 8.240 nan 0.000 0.449 9 S N 1.710 116.690 115.700 -1.199 0.000 2.423 9 S HA -0.101 4.372 4.470 0.006 0.000 0.231 9 S C 1.564 175.911 174.600 -0.422 0.000 1.014 9 S CA 0.493 58.303 58.200 -0.648 0.000 0.965 9 S CB -0.962 62.119 63.200 -0.199 0.000 0.785 9 S HN 1.010 nan 8.310 nan 0.000 0.495 10 W N 2.971 124.087 121.300 -0.306 0.000 2.937 10 W HA 0.263 4.927 4.660 0.006 0.000 0.245 10 W C 1.821 178.234 176.519 -0.176 0.000 1.306 10 W CA 0.271 57.570 57.345 -0.076 0.000 1.470 10 W CB -0.859 28.654 29.460 0.088 0.000 1.132 10 W HN 0.325 nan 8.180 nan 0.000 0.675 11 S N 1.067 116.356 115.700 -0.684 0.000 2.481 11 S HA -0.288 4.186 4.470 0.006 0.000 0.231 11 S C 1.818 176.157 174.600 -0.436 0.000 0.996 11 S CA 1.133 59.008 58.200 -0.541 0.000 0.942 11 S CB -0.884 61.876 63.200 -0.733 0.000 0.768 11 S HN 0.714 nan 8.310 nan 0.000 0.520 12 Q N -0.071 119.335 119.800 -0.657 0.000 2.226 12 Q HA -0.130 4.214 4.340 0.006 0.000 0.204 12 Q C 1.198 176.925 176.000 -0.455 0.000 0.975 12 Q CA 1.298 56.546 55.803 -0.925 0.000 0.866 12 Q CB -0.781 27.195 28.738 -1.270 0.000 0.915 12 Q HN 0.668 nan 8.270 nan 0.000 0.440 13 Y N 1.013 121.305 120.300 -0.014 0.000 2.544 13 Y HA 0.205 4.759 4.550 0.006 0.000 0.286 13 Y C 0.616 176.599 175.900 0.139 0.000 1.141 13 Y CA -0.285 57.886 58.100 0.119 0.000 1.299 13 Y CB 0.042 38.603 38.460 0.169 0.000 1.030 13 Y HN -0.020 nan 8.280 nan 0.000 0.543 14 R N 2.202 122.839 120.500 0.229 0.000 2.623 14 R HA 0.060 4.404 4.340 0.006 0.000 0.271 14 R C 0.535 177.003 176.300 0.280 0.000 1.043 14 R CA -0.105 56.149 56.100 0.257 0.000 1.083 14 R CB 0.302 30.747 30.300 0.242 0.000 0.974 14 R HN 0.387 nan 8.270 nan 0.000 0.436 15 E N 1.420 121.805 120.200 0.309 0.000 2.349 15 E HA 0.389 4.743 4.350 0.006 0.000 0.262 15 E C 0.593 177.423 176.600 0.383 0.000 1.088 15 E CA -0.413 56.164 56.400 0.295 0.000 0.899 15 E CB 0.711 30.542 29.700 0.219 0.000 1.044 15 E HN 0.657 nan 8.360 nan 0.000 0.420 16 G N 2.257 111.238 108.800 0.302 0.000 2.582 16 G HA2 -0.366 3.598 3.960 0.006 0.000 0.288 16 G HA3 -0.366 3.598 3.960 0.006 0.000 0.288 16 G C 0.322 175.364 174.900 0.236 0.000 1.247 16 G CA 0.341 45.625 45.100 0.306 0.000 0.972 16 G HN 0.765 nan 8.290 nan 0.000 0.557 17 D N 1.398 121.896 120.400 0.162 0.000 2.350 17 D HA 0.003 4.647 4.640 0.006 0.000 0.216 17 D C 2.381 178.596 176.300 -0.141 0.000 0.968 17 D CA 1.452 55.435 54.000 -0.030 0.000 0.894 17 D CB -0.715 40.018 40.800 -0.112 0.000 0.909 17 D HN 0.654 nan 8.370 nan 0.000 0.520 18 G N 0.551 109.274 108.800 -0.129 0.000 2.443 18 G HA2 -0.175 3.789 3.960 0.006 0.000 0.219 18 G HA3 -0.175 3.789 3.960 0.006 0.000 0.219 18 G C 0.904 175.934 174.900 0.216 0.000 1.131 18 G CA 0.117 45.210 45.100 -0.013 0.000 0.775 18 G HN 0.233 nan 8.290 nan 0.000 0.547 19 S N -0.446 115.384 115.700 0.217 0.000 2.546 19 S HA 0.218 4.692 4.470 0.006 0.000 0.290 19 S C -0.193 174.482 174.600 0.125 0.000 1.262 19 S CA -0.407 57.888 58.200 0.159 0.000 1.083 19 S CB -0.136 63.224 63.200 0.267 0.000 0.859 19 S HN 0.331 nan 8.310 nan 0.000 0.495 20 C N 7.437 126.617 119.300 -0.200 0.000 2.364 20 C HA 0.775 5.239 4.460 0.006 0.000 0.324 20 C C -1.082 173.713 174.990 -0.326 0.000 1.234 20 C CA -0.849 57.937 59.018 -0.388 0.000 1.417 20 C CB -0.697 26.504 27.740 -0.898 0.000 2.101 20 C HN 0.853 nan 8.230 nan 0.000 0.466 21 F N 5.384 125.273 119.950 -0.102 0.000 2.556 21 F HA 0.491 5.022 4.527 0.006 0.000 0.327 21 F C -1.435 174.205 175.800 -0.268 0.000 1.059 21 F CA -2.040 55.901 58.000 -0.098 0.000 0.953 21 F CB 1.165 40.123 39.000 -0.069 0.000 1.227 21 F HN 0.353 nan 8.300 nan 0.000 0.478 22 P HA -0.208 nan 4.420 nan 0.000 0.218 22 P C 1.288 178.475 177.300 -0.187 0.000 1.146 22 P CA 1.619 64.432 63.100 -0.478 0.000 0.813 22 P CB 0.033 31.512 31.700 -0.367 0.000 0.778 23 D N 0.114 120.477 120.400 -0.062 0.000 2.265 23 D HA -0.166 4.478 4.640 0.006 0.000 0.208 23 D C 1.476 177.793 176.300 0.030 0.000 0.977 23 D CA 1.368 55.357 54.000 -0.019 0.000 0.871 23 D CB -0.328 40.464 40.800 -0.013 0.000 0.925 23 D HN 0.124 nan 8.370 nan 0.000 0.485 24 A N 0.335 123.192 122.820 0.062 0.000 2.208 24 A HA 0.169 4.493 4.320 0.006 0.000 0.209 24 A C 1.463 179.196 177.584 0.248 0.000 1.161 24 A CA -0.237 51.896 52.037 0.161 0.000 0.782 24 A CB -0.298 18.828 19.000 0.210 0.000 0.816 24 A HN 0.277 nan 8.150 nan 0.000 0.477 25 I N 1.359 122.000 120.570 0.119 0.000 2.471 25 I HA 0.029 4.203 4.170 0.006 0.000 0.286 25 I C -0.137 175.996 176.117 0.026 0.000 1.079 25 I CA -0.472 60.874 61.300 0.077 0.000 1.398 25 I CB 0.708 38.650 38.000 -0.097 0.000 1.403 25 I HN 0.099 nan 8.210 nan 0.000 0.530 26 D N 9.728 130.141 120.400 0.021 0.000 2.382 26 D HA 0.057 4.701 4.640 0.006 0.000 0.259 26 D C -1.621 174.623 176.300 -0.093 0.000 1.224 26 D CA -1.850 52.164 54.000 0.024 0.000 0.894 26 D CB 1.281 42.118 40.800 0.062 0.000 1.127 26 D HN 0.214 nan 8.370 nan 0.000 0.487 27 P HA -0.073 nan 4.420 nan 0.000 0.221 27 P C 0.534 177.527 177.300 -0.511 0.000 1.145 27 P CA 0.937 63.813 63.100 -0.373 0.000 0.795 27 P CB 0.030 31.397 31.700 -0.556 0.000 0.775 28 F N -2.522 117.395 119.950 -0.056 0.000 2.695 28 F HA 0.174 4.705 4.527 0.006 0.000 0.303 28 F C 1.815 177.580 175.800 -0.058 0.000 1.091 28 F CA -0.193 57.778 58.000 -0.049 0.000 1.300 28 F CB -0.588 38.396 39.000 -0.027 0.000 1.071 28 F HN -0.172 nan 8.300 nan 0.000 0.578 29 L N -0.299 120.929 121.223 0.008 0.000 2.007 29 L HA 0.011 4.354 4.340 0.006 0.000 0.205 29 L C 0.879 177.716 176.870 -0.054 0.000 1.073 29 L CA 1.431 56.241 54.840 -0.050 0.000 0.744 29 L CB -0.281 41.645 42.059 -0.221 0.000 0.898 29 L HN 0.043 nan 8.230 nan 0.000 0.435 30 c N -1.140 117.403 118.600 -0.094 0.000 2.349 30 c HA 0.467 5.041 4.570 0.006 0.000 0.361 30 c C 2.046 176.108 174.090 -0.047 0.000 1.189 30 c CA 0.041 56.336 56.329 -0.057 0.000 2.155 30 c CB 1.246 43.712 42.510 -0.073 0.000 2.336 30 c HN 0.637 nan 8.230 nan 0.000 0.540 31 T N -1.894 112.662 114.554 0.005 0.000 3.009 31 T HA 0.052 4.405 4.350 0.006 0.000 0.258 31 T C 0.154 174.734 174.700 -0.200 0.000 1.063 31 T CA 1.063 63.140 62.100 -0.039 0.000 1.139 31 T CB -0.216 68.700 68.868 0.081 0.000 0.890 31 T HN 0.794 nan 8.240 nan 0.000 0.471 32 H N -0.400 118.621 119.070 -0.081 0.000 2.759 32 H HA 0.713 5.273 4.556 0.006 0.000 0.354 32 H C -1.386 173.901 175.328 -0.069 0.000 1.074 32 H CA -0.791 55.221 56.048 -0.060 0.000 1.226 32 H CB 2.120 31.845 29.762 -0.063 0.000 1.648 32 H HN 0.035 nan 8.280 nan 0.000 0.529 33 V N 4.548 124.494 119.914 0.052 0.000 2.495 33 V HA 0.386 4.510 4.120 0.006 0.000 0.298 33 V C -0.120 176.000 176.094 0.042 0.000 1.031 33 V CA -0.616 61.689 62.300 0.009 0.000 0.871 33 V CB 1.604 33.417 31.823 -0.018 0.000 0.988 33 V HN 0.638 nan 8.190 nan 0.000 0.432 34 I N 4.499 125.031 120.570 -0.063 0.000 2.362 34 I HA 0.360 4.534 4.170 0.006 0.000 0.289 34 I C -0.933 175.209 176.117 0.042 0.000 0.994 34 I CA -0.709 60.543 61.300 -0.080 0.000 1.158 34 I CB 1.450 39.168 38.000 -0.469 0.000 1.315 34 I HN 0.596 nan 8.210 nan 0.000 0.451 35 Y N 5.440 125.769 120.300 0.047 0.000 2.359 35 Y HA 0.234 4.788 4.550 0.007 0.000 0.334 35 Y C 0.333 176.234 175.900 0.001 0.000 1.058 35 Y CA 0.347 58.515 58.100 0.113 0.000 1.244 35 Y CB 1.089 39.699 38.460 0.251 0.000 1.187 35 Y HN 0.483 nan 8.280 nan 0.000 0.510 36 S N 6.722 122.188 115.700 -0.390 0.000 2.433 36 S HA 0.520 4.994 4.470 0.006 0.000 0.310 36 S C -1.686 172.649 174.600 -0.442 0.000 1.097 36 S CA -0.460 57.384 58.200 -0.594 0.000 1.103 36 S CB -0.246 62.341 63.200 -1.022 0.000 0.992 36 S HN 0.592 nan 8.310 nan 0.000 0.469 37 F N 0.005 120.049 119.950 0.157 0.000 2.201 37 F HA -0.139 4.391 4.527 0.006 0.000 0.470 37 F C 0.506 176.475 175.800 0.281 0.000 1.227 37 F CA -0.291 57.767 58.000 0.097 0.000 1.522 37 F CB -2.185 36.733 39.000 -0.136 0.000 2.383 37 F HN 0.599 nan 8.300 nan 0.000 0.741 38 A N 1.356 124.506 122.820 0.550 0.000 2.425 38 A HA 0.565 4.889 4.320 0.006 0.000 0.242 38 A C 0.587 178.530 177.584 0.598 0.000 1.077 38 A CA 0.131 52.491 52.037 0.539 0.000 0.781 38 A CB 0.520 19.720 19.000 0.334 0.000 1.020 38 A HN 0.685 nan 8.150 nan 0.000 0.494 39 N N -0.460 118.565 118.700 0.542 0.000 2.530 39 N HA 0.647 5.391 4.740 0.006 0.000 0.283 39 N C -1.060 174.546 175.510 0.159 0.000 1.238 39 N CA -0.544 52.737 53.050 0.386 0.000 0.971 39 N CB 0.788 39.340 38.487 0.108 0.000 1.195 39 N HN 0.490 nan 8.380 nan 0.000 0.583 40 I N 0.670 121.298 120.570 0.095 0.000 2.468 40 I HA 0.254 4.428 4.170 0.006 0.000 0.284 40 I C -0.879 175.189 176.117 -0.080 0.000 1.038 40 I CA -0.407 60.869 61.300 -0.039 0.000 1.083 40 I CB 1.646 39.522 38.000 -0.207 0.000 1.223 40 I HN 0.250 nan 8.210 nan 0.000 0.443 41 S N 4.480 120.146 115.700 -0.056 0.000 2.532 41 S HA 0.396 4.870 4.470 0.006 0.000 0.299 41 S C 0.128 174.704 174.600 -0.040 0.000 1.105 41 S CA -0.705 57.455 58.200 -0.067 0.000 1.018 41 S CB 1.438 64.608 63.200 -0.049 0.000 1.021 41 S HN 0.820 nan 8.310 nan 0.000 0.483 42 N N 2.653 121.323 118.700 -0.051 0.000 2.735 42 N HA -0.194 4.550 4.740 0.006 0.000 0.248 42 N C -0.646 174.857 175.510 -0.012 0.000 1.083 42 N CA 0.181 53.213 53.050 -0.030 0.000 0.703 42 N CB -0.987 37.494 38.487 -0.010 0.000 1.005 42 N HN 0.711 nan 8.380 nan 0.000 0.550 43 N N -0.896 117.786 118.700 -0.031 0.000 2.741 43 N HA -0.163 4.581 4.740 0.006 0.000 0.250 43 N C -0.993 174.587 175.510 0.116 0.000 1.115 43 N CA 1.632 54.683 53.050 0.002 0.000 0.724 43 N CB -0.814 37.678 38.487 0.009 0.000 1.090 43 N HN 0.699 nan 8.380 nan 0.000 0.558 44 E N -0.067 120.193 120.200 0.099 0.000 2.317 44 E HA 0.425 4.779 4.350 0.006 0.000 0.270 44 E C 0.082 176.746 176.600 0.106 0.000 0.885 44 E CA -0.895 55.588 56.400 0.140 0.000 0.760 44 E CB 2.351 32.087 29.700 0.059 0.000 1.227 44 E HN 0.166 nan 8.360 nan 0.000 0.434 45 I N 1.432 122.050 120.570 0.080 0.000 2.813 45 I HA 0.016 4.190 4.170 0.006 0.000 0.287 45 I C -0.467 175.418 176.117 -0.387 0.000 1.196 45 I CA 0.940 62.185 61.300 -0.090 0.000 1.421 45 I CB 0.429 38.288 38.000 -0.236 0.000 1.365 45 I HN 0.540 nan 8.210 nan 0.000 0.591 46 D N 3.105 123.328 120.400 -0.294 0.000 2.639 46 D HA 0.286 4.930 4.640 0.006 0.000 0.271 46 D C -0.921 175.477 176.300 0.163 0.000 1.254 46 D CA -0.134 53.795 54.000 -0.118 0.000 0.810 46 D CB 1.617 42.427 40.800 0.017 0.000 1.351 46 D HN 0.639 nan 8.370 nan 0.000 0.427 47 T N -1.668 113.098 114.554 0.353 0.000 2.726 47 T HA 0.156 4.509 4.350 0.006 0.000 0.294 47 T C 0.355 175.292 174.700 0.396 0.000 1.013 47 T CA -0.199 62.150 62.100 0.416 0.000 0.996 47 T CB 1.045 70.074 68.868 0.268 0.000 1.016 47 T HN 0.541 nan 8.240 nan 0.000 0.529 48 W N -0.144 121.303 121.300 0.244 0.000 4.271 48 W HA 0.271 4.935 4.660 0.006 0.000 0.208 48 W C -0.075 176.593 176.519 0.249 0.000 0.940 48 W CA 0.054 57.551 57.345 0.254 0.000 2.040 48 W CB 0.133 29.790 29.460 0.328 0.000 0.875 48 W HN 0.568 nan 8.180 nan 0.000 0.877 49 E N 1.982 122.555 120.200 0.622 0.000 2.349 49 E HA 0.006 4.360 4.350 0.006 0.000 0.265 49 E C 1.412 178.178 176.600 0.275 0.000 1.064 49 E CA -0.090 56.603 56.400 0.489 0.000 0.886 49 E CB 0.156 30.071 29.700 0.359 0.000 1.036 49 E HN 0.314 nan 8.360 nan 0.000 0.413 50 W N 3.802 125.248 121.300 0.243 0.000 2.342 50 W HA -0.164 4.499 4.660 0.006 0.000 0.297 50 W C 0.615 177.210 176.519 0.127 0.000 1.213 50 W CA 1.171 58.614 57.345 0.163 0.000 1.251 50 W CB -0.707 28.847 29.460 0.157 0.000 1.136 50 W HN 0.383 nan 8.180 nan 0.000 0.526 51 N N 0.731 118.845 118.700 -0.977 0.000 2.279 51 N HA -0.052 4.692 4.740 0.006 0.000 0.226 51 N C 0.525 175.746 175.510 -0.482 0.000 1.126 51 N CA 0.223 52.723 53.050 -0.916 0.000 0.846 51 N CB -0.695 36.852 38.487 -1.567 0.000 1.050 51 N HN -0.084 nan 8.380 nan 0.000 0.502 52 D N 0.841 121.022 120.400 -0.364 0.000 2.104 52 D HA -0.148 4.496 4.640 0.006 0.000 0.194 52 D C 2.150 177.879 176.300 -0.952 0.000 0.994 52 D CA 1.593 55.261 54.000 -0.553 0.000 0.830 52 D CB -0.007 40.495 40.800 -0.495 0.000 0.959 52 D HN 0.289 nan 8.370 nan 0.000 0.452 53 V N -1.046 118.463 119.914 -0.676 0.000 2.392 53 V HA -0.229 3.895 4.120 0.006 0.000 0.249 53 V C 2.184 178.110 176.094 -0.281 0.000 1.059 53 V CA 2.101 64.102 62.300 -0.498 0.000 1.051 53 V CB -1.369 30.368 31.823 -0.144 0.000 0.658 53 V HN 0.031 nan 8.190 nan 0.000 0.455 54 T N 1.208 115.615 114.554 -0.245 0.000 2.737 54 T HA 0.050 4.404 4.350 0.006 0.000 0.265 54 T C 1.908 176.529 174.700 -0.131 0.000 1.038 54 T CA 1.995 64.002 62.100 -0.155 0.000 1.144 54 T CB -0.371 68.403 68.868 -0.157 0.000 0.866 54 T HN 0.442 nan 8.240 nan 0.000 0.434 55 L N -0.263 120.866 121.223 -0.156 0.000 2.141 55 L HA -0.069 4.274 4.340 0.006 0.000 0.209 55 L C 2.505 179.355 176.870 -0.032 0.000 1.094 55 L CA 1.174 56.000 54.840 -0.025 0.000 0.763 55 L CB -0.727 41.411 42.059 0.132 0.000 0.908 55 L HN 0.243 nan 8.230 nan 0.000 0.437 56 Y N 0.540 120.673 120.300 -0.278 0.000 2.128 56 Y HA -0.312 4.242 4.550 0.006 0.000 0.284 56 Y C 2.501 178.216 175.900 -0.308 0.000 1.154 56 Y CA 1.422 59.299 58.100 -0.371 0.000 1.149 56 Y CB -0.968 37.277 38.460 -0.360 0.000 0.976 56 Y HN 0.309 nan 8.280 nan 0.000 0.505 57 D N -0.916 119.461 120.400 -0.038 0.000 2.144 57 D HA -0.129 4.515 4.640 0.006 0.000 0.200 57 D C 1.924 178.168 176.300 -0.092 0.000 0.978 57 D CA 1.856 55.811 54.000 -0.075 0.000 0.833 57 D CB -0.016 40.754 40.800 -0.050 0.000 0.961 57 D HN 0.228 nan 8.370 nan 0.000 0.470 58 T N 0.278 114.787 114.554 -0.075 0.000 2.708 58 T HA -0.138 4.216 4.350 0.006 0.000 0.266 58 T C 1.814 176.455 174.700 -0.099 0.000 1.037 58 T CA 1.114 63.170 62.100 -0.074 0.000 1.146 58 T CB -0.422 68.418 68.868 -0.047 0.000 0.865 58 T HN 0.126 nan 8.240 nan 0.000 0.435 59 L N 1.763 122.923 121.223 -0.104 0.000 2.017 59 L HA -0.043 4.301 4.340 0.006 0.000 0.208 59 L C 1.777 178.552 176.870 -0.159 0.000 1.073 59 L CA 1.868 56.634 54.840 -0.124 0.000 0.745 59 L CB -0.856 41.171 42.059 -0.053 0.000 0.894 59 L HN 0.214 nan 8.230 nan 0.000 0.432 60 N N -1.439 117.133 118.700 -0.212 0.000 2.453 60 N HA -0.137 4.607 4.740 0.006 0.000 0.183 60 N C 1.266 176.671 175.510 -0.175 0.000 1.041 60 N CA 1.105 54.009 53.050 -0.243 0.000 0.900 60 N CB -0.112 38.162 38.487 -0.354 0.000 0.961 60 N HN 0.617 nan 8.380 nan 0.000 0.443 61 T N -1.461 113.008 114.554 -0.142 0.000 3.118 61 T HA 0.084 4.438 4.350 0.006 0.000 0.260 61 T C 1.578 176.207 174.700 -0.118 0.000 1.139 61 T CA 0.252 62.283 62.100 -0.116 0.000 1.085 61 T CB -0.231 68.582 68.868 -0.092 0.000 0.934 61 T HN 0.152 nan 8.240 nan 0.000 0.518 62 L N -0.114 121.027 121.223 -0.138 0.000 2.275 62 L HA 0.067 4.411 4.340 0.006 0.000 0.215 62 L C 2.573 179.329 176.870 -0.190 0.000 1.119 62 L CA 1.052 55.796 54.840 -0.160 0.000 0.790 62 L CB -0.419 41.534 42.059 -0.177 0.000 0.919 62 L HN 0.251 nan 8.230 nan 0.000 0.443 63 K N -0.234 120.066 120.400 -0.167 0.000 2.432 63 K HA -0.025 4.299 4.320 0.006 0.000 0.196 63 K C 1.577 178.101 176.600 -0.127 0.000 1.038 63 K CA 0.319 56.510 56.287 -0.160 0.000 0.986 63 K CB 0.029 32.442 32.500 -0.146 0.000 0.782 63 K HN 0.257 nan 8.250 nan 0.000 0.485 64 N N 0.673 119.307 118.700 -0.109 0.000 2.409 64 N HA -0.057 4.686 4.740 0.006 0.000 0.179 64 N C 1.261 176.736 175.510 -0.059 0.000 1.032 64 N CA 0.838 53.843 53.050 -0.075 0.000 0.898 64 N CB 0.203 38.653 38.487 -0.062 0.000 0.971 64 N HN 0.217 nan 8.380 nan 0.000 0.441 65 R N -0.191 120.253 120.500 -0.092 0.000 2.146 65 R HA 0.120 4.463 4.340 0.006 0.000 0.206 65 R C 0.060 176.287 176.300 -0.121 0.000 1.049 65 R CA 0.271 56.335 56.100 -0.059 0.000 1.029 65 R CB 0.133 30.393 30.300 -0.066 0.000 0.949 65 R HN 0.013 nan 8.270 nan 0.000 0.471 66 N N 0.877 119.387 118.700 -0.316 0.000 2.746 66 N HA 0.183 4.927 4.740 0.006 0.000 0.250 66 N C -2.396 173.000 175.510 -0.190 0.000 1.146 66 N CA -2.257 50.577 53.050 -0.360 0.000 0.828 66 N CB 1.604 39.575 38.487 -0.860 0.000 1.158 66 N HN -0.228 nan 8.380 nan 0.000 0.519 67 P HA 0.017 nan 4.420 nan 0.000 0.225 67 P C 0.483 177.736 177.300 -0.079 0.000 1.148 67 P CA 0.785 63.840 63.100 -0.075 0.000 0.779 67 P CB 0.405 32.083 31.700 -0.036 0.000 0.780 68 N N -1.133 117.522 118.700 -0.076 0.000 2.463 68 N HA 0.006 4.750 4.740 0.006 0.000 0.181 68 N C 0.578 176.003 175.510 -0.142 0.000 1.078 68 N CA 0.148 53.150 53.050 -0.081 0.000 0.902 68 N CB -0.402 38.062 38.487 -0.039 0.000 0.970 68 N HN 0.170 nan 8.380 nan 0.000 0.451 69 L N 1.684 122.801 121.223 -0.176 0.000 2.490 69 L HA 0.027 4.370 4.340 0.006 0.000 0.274 69 L C -0.092 176.655 176.870 -0.206 0.000 1.201 69 L CA 0.570 55.281 54.840 -0.214 0.000 0.869 69 L CB 0.381 42.304 42.059 -0.227 0.000 1.123 69 L HN -0.045 nan 8.230 nan 0.000 0.484 70 K N 3.148 123.385 120.400 -0.272 0.000 2.203 70 K HA 0.501 4.825 4.320 0.006 0.000 0.251 70 K C -0.295 176.276 176.600 -0.048 0.000 0.944 70 K CA -0.537 55.647 56.287 -0.171 0.000 0.829 70 K CB 2.094 34.461 32.500 -0.222 0.000 1.125 70 K HN 0.663 nan 8.250 nan 0.000 0.430 71 T N -0.673 113.910 114.554 0.048 0.000 2.908 71 T HA 0.759 5.113 4.350 0.006 0.000 0.290 71 T C -0.361 174.519 174.700 0.300 0.000 1.034 71 T CA -0.871 61.330 62.100 0.169 0.000 1.010 71 T CB 1.101 70.052 68.868 0.138 0.000 1.068 71 T HN 0.244 nan 8.240 nan 0.000 0.481 72 L N 1.366 122.760 121.223 0.285 0.000 2.393 72 L HA 0.718 5.062 4.340 0.006 0.000 0.260 72 L C -1.193 175.601 176.870 -0.127 0.000 1.002 72 L CA -0.972 53.941 54.840 0.122 0.000 0.818 72 L CB 2.181 44.315 42.059 0.123 0.000 1.369 72 L HN 0.711 nan 8.230 nan 0.000 0.412 73 L N 0.847 121.809 121.223 -0.436 0.000 2.313 73 L HA 0.688 5.032 4.340 0.006 0.000 0.283 73 L C -0.255 176.569 176.870 -0.076 0.000 1.013 73 L CA 0.188 54.699 54.840 -0.549 0.000 0.816 73 L CB 1.743 43.141 42.059 -1.101 0.000 1.236 73 L HN 0.559 nan 8.230 nan 0.000 0.419 74 S N 3.960 119.727 115.700 0.112 0.000 2.480 74 S HA 0.728 5.202 4.470 0.006 0.000 0.286 74 S C -0.665 174.155 174.600 0.368 0.000 1.180 74 S CA -0.621 57.751 58.200 0.287 0.000 1.075 74 S CB 0.654 64.132 63.200 0.463 0.000 0.996 74 S HN 0.483 nan 8.310 nan 0.000 0.487 75 V N 4.437 124.524 119.914 0.288 0.000 2.472 75 V HA 0.914 5.038 4.120 0.006 0.000 0.290 75 V C 1.208 177.316 176.094 0.024 0.000 1.037 75 V CA 0.220 62.636 62.300 0.193 0.000 0.908 75 V CB 0.205 32.137 31.823 0.182 0.000 0.985 75 V HN 1.276 nan 8.190 nan 0.000 0.454 76 G N 2.483 111.094 108.800 -0.315 0.000 2.659 76 G HA2 0.466 4.430 3.960 0.006 0.000 0.214 76 G HA3 0.466 4.430 3.960 0.006 0.000 0.214 76 G C 0.398 174.789 174.900 -0.849 0.000 1.191 76 G CA -0.024 44.646 45.100 -0.716 0.000 1.141 76 G HN 2.635 nan 8.290 nan 0.000 0.581 77 G N -2.473 105.593 108.800 -1.222 0.000 2.592 77 G HA2 0.059 4.023 3.960 0.006 0.000 0.684 77 G HA3 0.059 4.023 3.960 0.006 0.000 0.684 77 G C 0.707 175.045 174.900 -0.937 0.000 1.291 77 G CA 0.546 44.431 45.100 -2.024 0.000 0.891 77 G HN 1.351 nan 8.290 nan 0.000 0.544 78 W N -0.125 120.934 121.300 -0.400 0.000 2.418 78 W HA -0.031 4.634 4.660 0.008 0.000 0.292 78 W C 1.961 178.440 176.519 -0.066 0.000 1.213 78 W CA 1.256 58.499 57.345 -0.170 0.000 1.283 78 W CB -0.341 29.039 29.460 -0.135 0.000 1.119 78 W HN 0.516 nan 8.180 nan 0.000 0.542 79 N N -0.043 118.766 118.700 0.182 0.000 2.413 79 N HA -0.012 4.732 4.740 0.006 0.000 0.207 79 N C -0.790 174.921 175.510 0.335 0.000 1.206 79 N CA 0.284 53.463 53.050 0.215 0.000 0.832 79 N CB -0.575 38.033 38.487 0.202 0.000 1.037 79 N HN -0.135 nan 8.380 nan 0.000 0.467 80 F N 0.580 120.578 119.950 0.080 0.000 2.434 80 F HA 0.507 5.038 4.527 0.006 0.000 0.355 80 F C 0.704 176.492 175.800 -0.020 0.000 1.115 80 F CA -1.357 56.673 58.000 0.050 0.000 1.010 80 F CB 0.559 39.563 39.000 0.006 0.000 1.234 80 F HN -0.058 nan 8.300 nan 0.000 0.439 81 G N 6.614 115.314 108.800 -0.167 0.000 2.305 81 G HA2 0.177 4.141 3.960 0.006 0.000 0.243 81 G HA3 0.177 4.141 3.960 0.006 0.000 0.243 81 G C -2.051 172.894 174.900 0.076 0.000 1.288 81 G CA -0.909 44.156 45.100 -0.059 0.000 0.901 81 G HN 0.555 nan 8.290 nan 0.000 0.516 82 P HA -0.096 nan 4.420 nan 0.000 0.220 82 P C 1.569 178.998 177.300 0.214 0.000 1.148 82 P CA 0.870 64.156 63.100 0.309 0.000 0.803 82 P CB 0.269 32.203 31.700 0.389 0.000 0.782 83 Q N -0.196 119.667 119.800 0.105 0.000 2.135 83 Q HA -0.132 4.212 4.340 0.006 0.000 0.204 83 Q C 2.117 178.093 176.000 -0.040 0.000 0.981 83 Q CA 1.454 57.286 55.803 0.049 0.000 0.856 83 Q CB -0.860 27.879 28.738 0.001 0.000 0.902 83 Q HN 0.306 nan 8.270 nan 0.000 0.425 84 R N -0.737 119.680 120.500 -0.139 0.000 2.092 84 R HA -0.057 4.286 4.340 0.006 0.000 0.231 84 R C 1.890 178.041 176.300 -0.249 0.000 1.119 84 R CA 1.129 57.069 56.100 -0.266 0.000 0.970 84 R CB -0.332 29.620 30.300 -0.579 0.000 0.864 84 R HN 0.193 nan 8.270 nan 0.000 0.440 85 F N 0.848 120.621 119.950 -0.294 0.000 2.146 85 F HA -0.188 4.342 4.527 0.006 0.000 0.298 85 F C 2.780 178.137 175.800 -0.738 0.000 1.096 85 F CA 1.464 58.998 58.000 -0.775 0.000 1.275 85 F CB -0.580 37.328 39.000 -1.819 0.000 1.008 85 F HN -0.059 nan 8.300 nan 0.000 0.480 86 S N -0.359 115.235 115.700 -0.176 0.000 2.365 86 S HA -0.272 4.202 4.470 0.006 0.000 0.225 86 S C 2.157 176.752 174.600 -0.008 0.000 1.039 86 S CA 1.785 60.054 58.200 0.114 0.000 1.033 86 S CB -0.207 63.141 63.200 0.245 0.000 0.887 86 S HN 0.217 nan 8.310 nan 0.000 0.447 87 K N 0.815 121.171 120.400 -0.074 0.000 2.026 87 K HA 0.036 4.360 4.320 0.006 0.000 0.208 87 K C 1.987 178.514 176.600 -0.122 0.000 1.048 87 K CA 1.374 57.604 56.287 -0.095 0.000 0.929 87 K CB -0.294 32.139 32.500 -0.112 0.000 0.713 87 K HN 0.305 nan 8.250 nan 0.000 0.439 88 I N 0.650 121.117 120.570 -0.172 0.000 2.179 88 I HA -0.244 3.930 4.170 0.006 0.000 0.242 88 I C 2.228 178.287 176.117 -0.097 0.000 1.088 88 I CA 1.686 62.883 61.300 -0.171 0.000 1.357 88 I CB -1.304 36.507 38.000 -0.315 0.000 1.051 88 I HN 0.133 nan 8.210 nan 0.000 0.409 89 A N -0.013 122.763 122.820 -0.073 0.000 1.968 89 A HA -0.100 4.224 4.320 0.006 0.000 0.217 89 A C 2.507 180.040 177.584 -0.084 0.000 1.169 89 A CA 1.495 53.553 52.037 0.035 0.000 0.638 89 A CB -0.576 18.557 19.000 0.223 0.000 0.812 89 A HN 0.400 nan 8.150 nan 0.000 0.446 90 S N -0.136 115.414 115.700 -0.250 0.000 2.419 90 S HA -0.041 4.433 4.470 0.006 0.000 0.233 90 S C 0.724 175.118 174.600 -0.343 0.000 1.016 90 S CA 0.955 58.783 58.200 -0.620 0.000 0.974 90 S CB -0.089 62.889 63.200 -0.369 0.000 0.786 90 S HN 0.573 nan 8.310 nan 0.000 0.492 91 K N 1.633 121.936 120.400 -0.161 0.000 2.293 91 K HA 0.221 4.545 4.320 0.006 0.000 0.267 91 K C 1.180 177.757 176.600 -0.037 0.000 1.010 91 K CA -0.068 56.169 56.287 -0.082 0.000 0.875 91 K CB 1.390 33.853 32.500 -0.061 0.000 1.106 91 K HN 0.186 nan 8.250 nan 0.000 0.450 92 T N -0.435 114.110 114.554 -0.014 0.000 2.778 92 T HA -0.282 4.072 4.350 0.006 0.000 0.269 92 T C 1.765 176.472 174.700 0.012 0.000 1.050 92 T CA 1.390 63.496 62.100 0.010 0.000 1.137 92 T CB -0.018 68.860 68.868 0.017 0.000 0.860 92 T HN 0.452 nan 8.240 nan 0.000 0.468 93 Q N 0.874 120.676 119.800 0.004 0.000 2.096 93 Q HA 0.115 4.458 4.340 0.006 0.000 0.197 93 Q C 2.630 178.638 176.000 0.013 0.000 0.964 93 Q CA 1.521 57.329 55.803 0.008 0.000 0.838 93 Q CB -0.422 28.317 28.738 0.001 0.000 0.906 93 Q HN 0.624 nan 8.270 nan 0.000 0.444 94 S N -0.092 115.610 115.700 0.003 0.000 2.368 94 S HA -0.129 4.345 4.470 0.006 0.000 0.224 94 S C 1.782 176.412 174.600 0.050 0.000 1.029 94 S CA 1.158 59.362 58.200 0.006 0.000 0.988 94 S CB -0.236 62.945 63.200 -0.031 0.000 0.838 94 S HN 0.339 nan 8.310 nan 0.000 0.462 95 R N 1.198 121.729 120.500 0.051 0.000 2.073 95 R HA -0.053 4.291 4.340 0.006 0.000 0.234 95 R C 2.504 178.873 176.300 0.114 0.000 1.134 95 R CA 1.538 57.701 56.100 0.105 0.000 0.952 95 R CB -0.150 30.196 30.300 0.077 0.000 0.850 95 R HN 0.234 nan 8.270 nan 0.000 0.433 96 R N -0.514 120.023 120.500 0.061 0.000 2.092 96 R HA -0.072 4.272 4.340 0.006 0.000 0.231 96 R C 1.850 178.173 176.300 0.039 0.000 1.119 96 R CA 2.033 58.155 56.100 0.037 0.000 0.970 96 R CB -0.253 30.061 30.300 0.022 0.000 0.864 96 R HN 0.193 nan 8.270 nan 0.000 0.440 97 T N 0.530 115.118 114.554 0.057 0.000 2.708 97 T HA -0.147 4.207 4.350 0.006 0.000 0.266 97 T C 1.237 175.991 174.700 0.090 0.000 1.037 97 T CA 1.452 63.588 62.100 0.060 0.000 1.146 97 T CB -0.379 68.522 68.868 0.056 0.000 0.865 97 T HN 0.263 nan 8.240 nan 0.000 0.435 98 F N 1.769 121.708 119.950 -0.019 0.000 2.102 98 F HA -0.027 4.504 4.527 0.007 0.000 0.298 98 F C 1.964 177.766 175.800 0.003 0.000 1.105 98 F CA 0.810 58.796 58.000 -0.023 0.000 1.239 98 F CB -0.668 38.308 39.000 -0.041 0.000 0.991 98 F HN 0.098 nan 8.300 nan 0.000 0.474 99 I N 0.352 120.793 120.570 -0.214 0.000 2.208 99 I HA -0.314 3.859 4.170 0.006 0.000 0.245 99 I C 2.299 178.319 176.117 -0.162 0.000 1.097 99 I CA 1.244 62.380 61.300 -0.273 0.000 1.363 99 I CB -0.486 37.443 38.000 -0.118 0.000 1.051 99 I HN 0.037 nan 8.210 nan 0.000 0.413 100 K N 0.606 120.963 120.400 -0.072 0.000 2.211 100 K HA -0.091 4.233 4.320 0.006 0.000 0.203 100 K C 2.164 178.756 176.600 -0.013 0.000 1.050 100 K CA 1.621 57.896 56.287 -0.020 0.000 0.945 100 K CB -0.442 32.060 32.500 0.004 0.000 0.732 100 K HN 0.435 nan 8.250 nan 0.000 0.451 101 S N -0.063 115.609 115.700 -0.047 0.000 2.527 101 S HA -0.010 4.464 4.470 0.006 0.000 0.222 101 S C 2.074 176.672 174.600 -0.003 0.000 0.985 101 S CA 0.298 58.492 58.200 -0.009 0.000 0.921 101 S CB -0.210 62.985 63.200 -0.007 0.000 0.772 101 S HN -0.064 nan 8.310 nan 0.000 0.529 102 V N 3.092 122.960 119.914 -0.077 0.000 2.244 102 V HA -0.009 4.115 4.120 0.006 0.000 0.244 102 V C -0.359 175.807 176.094 0.120 0.000 1.042 102 V CA 1.649 63.943 62.300 -0.011 0.000 1.006 102 V CB -1.573 30.201 31.823 -0.083 0.000 0.641 102 V HN 0.354 nan 8.190 nan 0.000 0.446 103 P HA -0.115 nan 4.420 nan 0.000 0.215 103 P C -1.395 175.940 177.300 0.058 0.000 1.157 103 P CA 2.051 65.175 63.100 0.040 0.000 0.874 103 P CB -1.288 30.439 31.700 0.045 0.000 0.790 104 P HA -0.145 nan 4.420 nan 0.000 0.218 104 P C 1.481 178.854 177.300 0.121 0.000 1.149 104 P CA 0.988 64.134 63.100 0.077 0.000 0.817 104 P CB -0.466 31.283 31.700 0.083 0.000 0.785 105 F N -0.108 119.873 119.950 0.052 0.000 2.113 105 F HA -0.150 4.381 4.527 0.006 0.000 0.297 105 F C 1.878 177.779 175.800 0.168 0.000 1.103 105 F CA 1.302 59.381 58.000 0.131 0.000 1.248 105 F CB -0.847 38.249 39.000 0.159 0.000 0.999 105 F HN -0.266 nan 8.300 nan 0.000 0.475 106 L N 0.282 121.678 121.223 0.288 0.000 2.042 106 L HA -0.198 4.146 4.340 0.006 0.000 0.210 106 L C 2.476 179.387 176.870 0.067 0.000 1.076 106 L CA 1.626 56.587 54.840 0.201 0.000 0.749 106 L CB -1.142 40.980 42.059 0.104 0.000 0.893 106 L HN 0.006 nan 8.230 nan 0.000 0.432 107 R N -1.182 119.317 120.500 -0.001 0.000 2.075 107 R HA -0.090 4.254 4.340 0.006 0.000 0.232 107 R C 2.278 178.506 176.300 -0.119 0.000 1.126 107 R CA 1.670 57.735 56.100 -0.058 0.000 0.963 107 R CB -0.889 29.379 30.300 -0.053 0.000 0.858 107 R HN 0.293 nan 8.270 nan 0.000 0.435 108 T N -0.100 114.342 114.554 -0.186 0.000 2.720 108 T HA -0.118 4.236 4.350 0.006 0.000 0.268 108 T C 1.058 175.488 174.700 -0.450 0.000 1.037 108 T CA 1.408 63.293 62.100 -0.358 0.000 1.144 108 T CB -0.224 68.324 68.868 -0.533 0.000 0.864 108 T HN 0.372 nan 8.240 nan 0.000 0.444 109 H N -0.429 118.516 119.070 -0.207 0.000 2.551 109 H HA 0.351 4.911 4.556 0.007 0.000 0.271 109 H C 1.794 176.904 175.328 -0.363 0.000 0.984 109 H CA 0.585 56.493 56.048 -0.234 0.000 1.164 109 H CB 0.292 29.928 29.762 -0.211 0.000 1.437 109 H HN 0.535 nan 8.280 nan 0.000 0.550 110 G N 0.908 109.589 108.800 -0.199 0.000 2.132 110 G HA2 -0.249 3.715 3.960 0.006 0.000 0.234 110 G HA3 -0.249 3.715 3.960 0.006 0.000 0.234 110 G C -0.233 174.471 174.900 -0.327 0.000 0.989 110 G CA -0.346 44.598 45.100 -0.259 0.000 0.676 110 G HN 0.154 nan 8.290 nan 0.000 0.522 111 F N 0.713 120.594 119.950 -0.116 0.000 2.380 111 F HA 0.437 4.967 4.527 0.006 0.000 0.325 111 F C 1.340 177.086 175.800 -0.089 0.000 1.136 111 F CA -0.338 57.599 58.000 -0.106 0.000 1.171 111 F CB 0.789 39.721 39.000 -0.113 0.000 1.230 111 F HN -0.011 nan 8.300 nan 0.000 0.554 112 D N 0.739 121.231 120.400 0.154 0.000 2.369 112 D HA 0.268 4.912 4.640 0.006 0.000 0.211 112 D C 0.636 176.957 176.300 0.035 0.000 1.077 112 D CA 0.418 54.451 54.000 0.054 0.000 0.842 112 D CB 0.727 41.556 40.800 0.049 0.000 0.947 112 D HN 0.637 nan 8.370 nan 0.000 0.509 113 G N 0.537 109.374 108.800 0.061 0.000 2.368 113 G HA2 0.386 4.350 3.960 0.006 0.000 0.293 113 G HA3 0.386 4.350 3.960 0.006 0.000 0.293 113 G C -2.338 172.592 174.900 0.050 0.000 1.467 113 G CA -0.801 44.318 45.100 0.031 0.000 0.804 113 G HN 0.042 nan 8.290 nan 0.000 0.535 114 L N 0.411 121.710 121.223 0.126 0.000 2.365 114 L HA 0.834 5.178 4.340 0.006 0.000 0.273 114 L C -1.181 175.757 176.870 0.114 0.000 1.000 114 L CA -0.627 54.295 54.840 0.138 0.000 0.819 114 L CB 2.189 44.415 42.059 0.278 0.000 1.284 114 L HN 0.629 nan 8.230 nan 0.000 0.418 115 D N 3.650 124.111 120.400 0.102 0.000 2.278 115 D HA 0.422 5.066 4.640 0.006 0.000 0.245 115 D C -1.261 175.135 176.300 0.159 0.000 1.052 115 D CA -0.156 53.909 54.000 0.108 0.000 0.834 115 D CB 1.196 42.087 40.800 0.151 0.000 1.194 115 D HN 0.535 nan 8.370 nan 0.000 0.481 116 L N 3.090 124.384 121.223 0.118 0.000 2.257 116 L HA 0.593 4.937 4.340 0.006 0.000 0.290 116 L C 0.141 177.041 176.870 0.050 0.000 1.044 116 L CA -0.757 54.141 54.840 0.096 0.000 0.810 116 L CB 1.488 43.582 42.059 0.058 0.000 1.193 116 L HN 0.578 nan 8.230 nan 0.000 0.425 117 A N 4.286 127.108 122.820 0.004 0.000 3.215 117 A HA 0.152 4.476 4.320 0.006 0.000 0.320 117 A C -0.737 176.672 177.584 -0.291 0.000 1.084 117 A CA -0.454 51.508 52.037 -0.124 0.000 0.969 117 A CB -0.124 18.810 19.000 -0.111 0.000 1.064 117 A HN 0.729 nan 8.150 nan 0.000 0.513 118 W N 3.306 124.242 121.300 -0.607 0.000 2.497 118 W HA 0.334 4.998 4.660 0.006 0.000 0.354 118 W C -0.839 175.373 176.519 -0.513 0.000 1.111 118 W CA -0.942 55.924 57.345 -0.798 0.000 1.510 118 W CB 0.112 28.953 29.460 -1.032 0.000 1.466 118 W HN 0.388 nan 8.180 nan 0.000 0.409 119 L N 9.534 130.645 121.223 -0.187 0.000 2.391 119 L HA 0.072 4.416 4.340 0.006 0.000 0.249 119 L C -0.763 175.841 176.870 -0.444 0.000 1.308 119 L CA -0.186 54.216 54.840 -0.730 0.000 1.209 119 L CB -1.250 40.193 42.059 -1.026 0.000 1.401 119 L HN 0.429 nan 8.230 nan 0.000 0.416 120 Y N 0.054 120.356 120.300 0.003 0.000 2.854 120 Y HA -0.130 4.424 4.550 0.006 0.000 0.032 120 Y C -2.356 173.347 175.900 -0.328 0.000 2.186 120 Y CA -1.399 56.612 58.100 -0.149 0.000 1.172 120 Y CB -1.485 36.974 38.460 -0.001 0.000 1.865 120 Y HN 0.399 nan 8.280 nan 0.000 0.288 121 P HA 0.039 nan 4.420 nan 0.000 0.260 121 P C 0.763 177.814 177.300 -0.414 0.000 1.172 121 P CA 1.196 63.743 63.100 -0.921 0.000 0.760 121 P CB 0.706 31.599 31.700 -1.345 0.000 0.773 122 G N 2.800 111.465 108.800 -0.224 0.000 2.547 122 G HA2 0.113 4.077 3.960 0.006 0.000 0.291 122 G HA3 0.113 4.077 3.960 0.006 0.000 0.291 122 G C 0.976 175.799 174.900 -0.129 0.000 1.211 122 G CA -0.513 44.527 45.100 -0.100 0.000 0.950 122 G HN 0.377 nan 8.290 nan 0.000 0.504 123 R N -0.330 120.127 120.500 -0.073 0.000 2.117 123 R HA -0.090 4.254 4.340 0.006 0.000 0.243 123 R C 2.274 178.536 176.300 -0.064 0.000 1.143 123 R CA 1.265 57.325 56.100 -0.067 0.000 0.968 123 R CB -0.165 30.115 30.300 -0.033 0.000 0.863 123 R HN 0.544 nan 8.270 nan 0.000 0.444 124 R N -0.202 120.284 120.500 -0.024 0.000 2.307 124 R HA -0.007 4.337 4.340 0.006 0.000 0.199 124 R C 0.741 177.057 176.300 0.025 0.000 1.000 124 R CA 0.601 56.705 56.100 0.008 0.000 1.023 124 R CB 0.191 30.526 30.300 0.058 0.000 0.908 124 R HN 0.280 nan 8.270 nan 0.000 0.473 125 D N 0.277 120.661 120.400 -0.027 0.000 2.392 125 D HA -0.042 4.602 4.640 0.006 0.000 0.206 125 D C 1.457 177.637 176.300 -0.199 0.000 1.046 125 D CA 0.230 54.227 54.000 -0.006 0.000 0.865 125 D CB 0.262 40.997 40.800 -0.107 0.000 0.969 125 D HN 0.093 nan 8.370 nan 0.000 0.509 126 K N 1.852 122.101 120.400 -0.252 0.000 2.032 126 K HA -0.259 4.064 4.320 0.006 0.000 0.218 126 K C 2.137 178.611 176.600 -0.211 0.000 1.054 126 K CA 1.558 57.690 56.287 -0.259 0.000 0.941 126 K CB 0.038 32.427 32.500 -0.186 0.000 0.720 126 K HN -0.036 nan 8.250 nan 0.000 0.449 127 R N -0.454 119.895 120.500 -0.252 0.000 2.105 127 R HA -0.177 4.167 4.340 0.006 0.000 0.239 127 R C 2.091 178.273 176.300 -0.196 0.000 1.135 127 R CA 1.901 57.847 56.100 -0.257 0.000 0.967 127 R CB -0.284 29.796 30.300 -0.367 0.000 0.861 127 R HN 0.474 nan 8.270 nan 0.000 0.442 128 H N 0.415 119.502 119.070 0.028 0.000 2.436 128 H HA -0.071 4.489 4.556 0.006 0.000 0.294 128 H C 2.092 177.495 175.328 0.125 0.000 1.048 128 H CA 1.059 57.162 56.048 0.093 0.000 1.353 128 H CB -0.194 29.664 29.762 0.161 0.000 1.414 128 H HN 0.256 nan 8.280 nan 0.000 0.536 129 L N 0.582 121.884 121.223 0.132 0.000 2.017 129 L HA -0.180 4.164 4.340 0.006 0.000 0.208 129 L C 2.092 179.002 176.870 0.067 0.000 1.073 129 L CA 1.523 56.406 54.840 0.072 0.000 0.745 129 L CB -0.403 41.508 42.059 -0.247 0.000 0.894 129 L HN 0.190 nan 8.230 nan 0.000 0.432 130 T N -0.716 113.850 114.554 0.020 0.000 2.684 130 T HA -0.205 4.149 4.350 0.006 0.000 0.267 130 T C 1.729 176.452 174.700 0.038 0.000 1.036 130 T CA 2.074 64.194 62.100 0.034 0.000 1.148 130 T CB -0.412 68.466 68.868 0.016 0.000 0.863 130 T HN 0.446 nan 8.240 nan 0.000 0.436 131 T N 2.348 116.937 114.554 0.057 0.000 2.684 131 T HA -0.067 4.287 4.350 0.006 0.000 0.267 131 T C 1.893 176.619 174.700 0.044 0.000 1.036 131 T CA 0.980 63.112 62.100 0.052 0.000 1.148 131 T CB -0.529 68.406 68.868 0.112 0.000 0.863 131 T HN 0.121 nan 8.240 nan 0.000 0.436 132 L N 1.371 122.657 121.223 0.105 0.000 2.012 132 L HA -0.078 4.266 4.340 0.006 0.000 0.210 132 L C 2.446 179.329 176.870 0.022 0.000 1.073 132 L CA 1.620 56.527 54.840 0.111 0.000 0.748 132 L CB -0.822 41.368 42.059 0.217 0.000 0.891 132 L HN 0.093 nan 8.230 nan 0.000 0.431 133 V N -0.555 119.368 119.914 0.014 0.000 2.295 133 V HA -0.302 3.822 4.120 0.006 0.000 0.246 133 V C 2.620 178.615 176.094 -0.165 0.000 1.049 133 V CA 2.053 64.331 62.300 -0.038 0.000 1.024 133 V CB -0.632 31.212 31.823 0.035 0.000 0.648 133 V HN 0.424 nan 8.190 nan 0.000 0.447 134 K N 0.066 120.321 120.400 -0.241 0.000 2.001 134 K HA -0.240 4.084 4.320 0.006 0.000 0.214 134 K C 2.183 178.588 176.600 -0.326 0.000 1.050 134 K CA 2.243 58.224 56.287 -0.509 0.000 0.934 134 K CB -0.222 32.072 32.500 -0.343 0.000 0.718 134 K HN 0.572 nan 8.250 nan 0.000 0.443 135 E N -0.241 119.845 120.200 -0.189 0.000 2.107 135 E HA -0.187 4.167 4.350 0.006 0.000 0.191 135 E C 1.941 178.429 176.600 -0.187 0.000 0.982 135 E CA 1.024 57.338 56.400 -0.142 0.000 0.809 135 E CB -0.055 29.602 29.700 -0.072 0.000 0.756 135 E HN 0.196 nan 8.360 nan 0.000 0.459 136 M N 1.407 120.864 119.600 -0.240 0.000 2.080 136 M HA -0.184 4.299 4.480 0.006 0.000 0.260 136 M C 2.042 177.972 176.300 -0.616 0.000 1.068 136 M CA 1.631 56.669 55.300 -0.436 0.000 1.109 136 M CB 0.016 32.356 32.600 -0.434 0.000 1.342 136 M HN -0.208 nan 8.290 nan 0.000 0.405 137 K N 0.173 120.320 120.400 -0.421 0.000 2.057 137 K HA 0.042 4.366 4.320 0.006 0.000 0.207 137 K C 1.810 178.329 176.600 -0.135 0.000 1.049 137 K CA 1.826 57.946 56.287 -0.278 0.000 0.931 137 K CB -0.844 31.584 32.500 -0.121 0.000 0.714 137 K HN 0.393 nan 8.250 nan 0.000 0.440 138 A N 0.490 123.227 122.820 -0.138 0.000 1.908 138 A HA -0.189 4.135 4.320 0.006 0.000 0.218 138 A C 2.141 179.718 177.584 -0.011 0.000 1.181 138 A CA 2.060 54.063 52.037 -0.057 0.000 0.627 138 A CB -0.683 18.276 19.000 -0.069 0.000 0.818 138 A HN 0.499 nan 8.150 nan 0.000 0.445 139 E N -0.771 119.404 120.200 -0.041 0.000 2.106 139 E HA -0.134 4.219 4.350 0.006 0.000 0.192 139 E C 1.543 178.272 176.600 0.215 0.000 0.984 139 E CA 1.210 57.638 56.400 0.045 0.000 0.806 139 E CB -0.368 29.336 29.700 0.007 0.000 0.750 139 E HN 0.506 nan 8.360 nan 0.000 0.458 140 F N 0.319 120.262 119.950 -0.011 0.000 2.234 140 F HA -0.002 4.529 4.527 0.006 0.000 0.299 140 F C 2.124 177.929 175.800 0.008 0.000 1.087 140 F CA 0.558 58.558 58.000 -0.000 0.000 1.340 140 F CB -0.672 38.331 39.000 0.005 0.000 1.031 140 F HN 0.108 nan 8.300 nan 0.000 0.500 141 I N -0.667 120.024 120.570 0.202 0.000 2.252 141 I HA -0.279 3.895 4.170 0.006 0.000 0.245 141 I C 2.613 178.780 176.117 0.085 0.000 1.102 141 I CA 0.957 62.328 61.300 0.118 0.000 1.385 141 I CB -0.265 37.786 38.000 0.085 0.000 1.064 141 I HN -0.034 nan 8.210 nan 0.000 0.414 142 R N 0.995 121.543 120.500 0.080 0.000 2.073 142 R HA -0.189 4.154 4.340 0.006 0.000 0.234 142 R C 2.328 178.661 176.300 0.055 0.000 1.134 142 R CA 1.446 57.580 56.100 0.057 0.000 0.952 142 R CB -0.352 29.978 30.300 0.050 0.000 0.850 142 R HN 0.212 nan 8.270 nan 0.000 0.433 143 E N 0.046 120.290 120.200 0.073 0.000 2.153 143 E HA -0.165 4.189 4.350 0.006 0.000 0.194 143 E C 1.490 178.105 176.600 0.025 0.000 0.988 143 E CA 1.296 57.725 56.400 0.048 0.000 0.811 143 E CB -0.059 29.672 29.700 0.052 0.000 0.746 143 E HN 0.424 nan 8.360 nan 0.000 0.466 144 A N 0.669 123.509 122.820 0.034 0.000 2.121 144 A HA -0.172 4.152 4.320 0.006 0.000 0.218 144 A C 1.990 179.584 177.584 0.016 0.000 1.154 144 A CA 1.037 53.085 52.037 0.019 0.000 0.679 144 A CB -0.377 18.642 19.000 0.031 0.000 0.795 144 A HN 0.296 nan 8.150 nan 0.000 0.458 145 Q N -0.567 119.246 119.800 0.021 0.000 2.234 145 Q HA -0.095 4.249 4.340 0.006 0.000 0.206 145 Q C 2.049 178.055 176.000 0.010 0.000 0.980 145 Q CA 1.132 56.945 55.803 0.017 0.000 0.869 145 Q CB -0.376 28.373 28.738 0.019 0.000 0.912 145 Q HN 0.697 nan 8.270 nan 0.000 0.436 146 A N -0.021 122.803 122.820 0.007 0.000 2.248 146 A HA 0.163 4.487 4.320 0.006 0.000 0.210 146 A C 1.530 179.112 177.584 -0.003 0.000 1.174 146 A CA 0.938 52.975 52.037 0.001 0.000 0.750 146 A CB -0.503 18.496 19.000 -0.002 0.000 0.780 146 A HN 0.489 nan 8.150 nan 0.000 0.478 147 G N -1.405 107.393 108.800 -0.002 0.000 2.157 147 G HA2 -0.196 3.768 3.960 0.006 0.000 0.239 147 G HA3 -0.196 3.768 3.960 0.006 0.000 0.239 147 G C 0.375 175.268 174.900 -0.010 0.000 0.982 147 G CA 0.661 45.758 45.100 -0.005 0.000 0.650 147 G HN 1.480 nan 8.290 nan 0.000 0.527 148 T N -1.747 112.798 114.554 -0.015 0.000 2.859 148 T HA 0.652 5.006 4.350 0.006 0.000 0.281 148 T C 0.067 174.754 174.700 -0.022 0.000 1.005 148 T CA -0.051 62.035 62.100 -0.023 0.000 1.025 148 T CB 2.550 71.399 68.868 -0.033 0.000 0.977 148 T HN 0.424 nan 8.240 nan 0.000 0.458 149 E N 1.784 121.970 120.200 -0.022 0.000 2.765 149 E HA -0.111 4.243 4.350 0.006 0.000 0.256 149 E C 0.338 176.923 176.600 -0.025 0.000 0.935 149 E CA 0.045 56.435 56.400 -0.016 0.000 0.954 149 E CB 0.410 30.100 29.700 -0.016 0.000 0.908 149 E HN 0.655 nan 8.360 nan 0.000 0.500 150 Q N 3.988 123.785 119.800 -0.005 0.000 2.304 150 Q HA -0.016 4.328 4.340 0.006 0.000 0.301 150 Q C -0.561 175.413 176.000 -0.043 0.000 1.063 150 Q CA -0.139 55.660 55.803 -0.005 0.000 0.947 150 Q CB 0.511 29.277 28.738 0.047 0.000 1.201 150 Q HN 0.541 nan 8.270 nan 0.000 0.389 151 L N 4.483 125.604 121.223 -0.170 0.000 2.456 151 L HA 0.087 4.431 4.340 0.006 0.000 0.272 151 L C 0.074 176.910 176.870 -0.057 0.000 1.189 151 L CA -0.124 54.519 54.840 -0.329 0.000 0.846 151 L CB 0.206 41.635 42.059 -1.050 0.000 1.111 151 L HN 0.598 nan 8.230 nan 0.000 0.475 152 L N 3.655 124.895 121.223 0.030 0.000 2.395 152 L HA 0.353 4.697 4.340 0.006 0.000 0.269 152 L C -0.378 176.634 176.870 0.236 0.000 1.133 152 L CA -0.369 54.563 54.840 0.154 0.000 0.812 152 L CB 1.182 43.348 42.059 0.178 0.000 1.125 152 L HN 0.387 nan 8.230 nan 0.000 0.452 153 L N 2.597 123.923 121.223 0.172 0.000 2.406 153 L HA 0.575 4.918 4.340 0.006 0.000 0.272 153 L C -0.280 176.498 176.870 -0.154 0.000 0.980 153 L CA 0.176 55.085 54.840 0.115 0.000 0.831 153 L CB 1.749 43.868 42.059 0.100 0.000 1.253 153 L HN 0.726 nan 8.230 nan 0.000 0.406 154 S N 3.386 118.942 115.700 -0.240 0.000 2.704 154 S HA 1.050 5.524 4.470 0.006 0.000 0.296 154 S C -0.746 173.749 174.600 -0.175 0.000 1.138 154 S CA -0.284 57.633 58.200 -0.472 0.000 0.875 154 S CB 1.879 64.427 63.200 -1.087 0.000 1.151 154 S HN 1.223 nan 8.310 nan 0.000 0.500 155 A N -0.086 122.662 122.820 -0.120 0.000 2.549 155 A HA 0.870 5.194 4.320 0.006 0.000 0.297 155 A C -0.653 176.983 177.584 0.087 0.000 1.061 155 A CA -0.504 51.545 52.037 0.020 0.000 0.690 155 A CB 1.183 20.202 19.000 0.031 0.000 1.287 155 A HN 1.784 nan 8.150 nan 0.000 0.402 156 A N 1.243 124.137 122.820 0.124 0.000 2.260 156 A HA 0.659 4.983 4.320 0.006 0.000 0.308 156 A C -0.524 177.100 177.584 0.067 0.000 1.254 156 A CA -0.348 51.770 52.037 0.136 0.000 0.874 156 A CB 0.313 19.404 19.000 0.151 0.000 1.153 156 A HN 1.291 nan 8.150 nan 0.000 0.527 157 V N 2.065 121.994 119.914 0.024 0.000 2.680 157 V HA 0.439 4.563 4.120 0.006 0.000 0.309 157 V C 0.870 176.929 176.094 -0.058 0.000 1.052 157 V CA -0.633 61.616 62.300 -0.084 0.000 0.908 157 V CB 1.930 33.562 31.823 -0.319 0.000 1.001 157 V HN 1.015 nan 8.190 nan 0.000 0.431 158 S N 2.515 118.233 115.700 0.030 0.000 2.558 158 S HA 0.236 4.709 4.470 0.006 0.000 0.287 158 S C 1.046 175.579 174.600 -0.112 0.000 1.321 158 S CA 0.357 58.558 58.200 0.002 0.000 1.048 158 S CB 0.925 64.082 63.200 -0.072 0.000 0.844 158 S HN 1.134 nan 8.310 nan 0.000 0.512 159 A N 3.741 126.497 122.820 -0.106 0.000 2.387 159 A HA 0.461 4.785 4.320 0.006 0.000 0.234 159 A C 0.910 178.589 177.584 0.157 0.000 1.253 159 A CA 0.194 52.238 52.037 0.011 0.000 0.894 159 A CB -0.328 18.669 19.000 -0.005 0.000 0.963 159 A HN 0.934 nan 8.150 nan 0.000 0.508 160 G N -0.154 108.676 108.800 0.050 0.000 2.333 160 G HA2 0.339 4.303 3.960 0.006 0.000 0.290 160 G HA3 0.339 4.303 3.960 0.006 0.000 0.290 160 G C 0.680 175.615 174.900 0.060 0.000 1.150 160 G CA -0.209 44.955 45.100 0.106 0.000 0.895 160 G HN 0.333 nan 8.290 nan 0.000 0.444 161 K N 2.420 122.833 120.400 0.023 0.000 2.059 161 K HA -0.158 4.166 4.320 0.006 0.000 0.212 161 K C 2.005 178.559 176.600 -0.078 0.000 1.050 161 K CA 1.293 57.492 56.287 -0.145 0.000 0.927 161 K CB -0.128 32.045 32.500 -0.545 0.000 0.714 161 K HN 0.621 nan 8.250 nan 0.000 0.447 162 I N 0.510 121.044 120.570 -0.060 0.000 2.252 162 I HA -0.221 3.953 4.170 0.006 0.000 0.245 162 I C 2.464 178.591 176.117 0.017 0.000 1.102 162 I CA 1.007 62.294 61.300 -0.022 0.000 1.385 162 I CB -0.292 37.709 38.000 0.001 0.000 1.064 162 I HN 0.273 nan 8.210 nan 0.000 0.414 163 A N 1.049 123.877 122.820 0.014 0.000 1.902 163 A HA -0.156 4.168 4.320 0.006 0.000 0.217 163 A C 2.257 179.943 177.584 0.169 0.000 1.181 163 A CA 1.354 53.408 52.037 0.028 0.000 0.623 163 A CB -0.712 18.232 19.000 -0.093 0.000 0.818 163 A HN 0.352 nan 8.150 nan 0.000 0.443 164 I N -0.107 120.559 120.570 0.160 0.000 2.142 164 I HA -0.247 3.926 4.170 0.006 0.000 0.240 164 I C 1.949 178.206 176.117 0.234 0.000 1.078 164 I CA 1.594 63.031 61.300 0.229 0.000 1.343 164 I CB -0.516 37.574 38.000 0.150 0.000 1.046 164 I HN 0.223 nan 8.210 nan 0.000 0.405 165 D N 0.393 120.894 120.400 0.168 0.000 2.149 165 D HA -0.201 4.443 4.640 0.006 0.000 0.198 165 D C 2.184 178.520 176.300 0.060 0.000 0.990 165 D CA 1.067 55.135 54.000 0.114 0.000 0.839 165 D CB -0.302 40.553 40.800 0.090 0.000 0.948 165 D HN 0.260 nan 8.370 nan 0.000 0.460 166 R N 0.164 120.691 120.500 0.044 0.000 2.061 166 R HA -0.059 4.285 4.340 0.006 0.000 0.230 166 R C 1.907 178.161 176.300 -0.076 0.000 1.140 166 R CA 1.711 57.805 56.100 -0.010 0.000 0.940 166 R CB -0.335 29.957 30.300 -0.013 0.000 0.839 166 R HN 0.198 nan 8.270 nan 0.000 0.429 167 G N -1.345 107.375 108.800 -0.135 0.000 3.159 167 G HA2 0.113 4.077 3.960 0.006 0.000 0.232 167 G HA3 0.113 4.077 3.960 0.006 0.000 0.232 167 G C -0.541 174.014 174.900 -0.574 0.000 1.116 167 G CA -0.231 44.613 45.100 -0.427 0.000 0.767 167 G HN 0.191 nan 8.290 nan 0.000 0.547 168 Y N -0.218 120.009 120.300 -0.123 0.000 2.425 168 Y HA 0.427 4.980 4.550 0.006 0.000 0.344 168 Y C -1.040 174.809 175.900 -0.085 0.000 0.969 168 Y CA -1.524 56.508 58.100 -0.113 0.000 1.052 168 Y CB 2.239 40.647 38.460 -0.087 0.000 1.215 168 Y HN -0.125 nan 8.280 nan 0.000 0.451 169 D N 3.679 124.122 120.400 0.071 0.000 2.499 169 D HA 0.202 4.846 4.640 0.006 0.000 0.225 169 D C 0.842 177.160 176.300 0.029 0.000 1.124 169 D CA -0.000 54.015 54.000 0.025 0.000 0.938 169 D CB 0.440 41.239 40.800 -0.002 0.000 1.014 169 D HN 0.454 nan 8.370 nan 0.000 0.517 170 I N 2.021 122.597 120.570 0.010 0.000 2.208 170 I HA -0.239 3.935 4.170 0.006 0.000 0.245 170 I C 2.295 178.388 176.117 -0.040 0.000 1.097 170 I CA 0.845 62.130 61.300 -0.026 0.000 1.363 170 I CB -1.282 36.670 38.000 -0.080 0.000 1.051 170 I HN 0.350 nan 8.210 nan 0.000 0.413 171 A N 0.164 122.953 122.820 -0.050 0.000 1.933 171 A HA -0.210 4.114 4.320 0.006 0.000 0.218 171 A C 2.259 179.812 177.584 -0.051 0.000 1.175 171 A CA 1.315 53.318 52.037 -0.056 0.000 0.628 171 A CB -0.400 18.567 19.000 -0.056 0.000 0.814 171 A HN 0.447 nan 8.150 nan 0.000 0.444 172 Q N -0.280 119.505 119.800 -0.025 0.000 2.020 172 Q HA -0.096 4.248 4.340 0.006 0.000 0.198 172 Q C 2.288 178.291 176.000 0.006 0.000 0.974 172 Q CA 1.668 57.467 55.803 -0.006 0.000 0.829 172 Q CB -0.500 28.261 28.738 0.039 0.000 0.894 172 Q HN 0.939 nan 8.270 nan 0.000 0.433 173 I N -1.748 118.847 120.570 0.043 0.000 2.546 173 I HA -0.095 4.079 4.170 0.006 0.000 0.255 173 I C 1.965 178.090 176.117 0.014 0.000 1.163 173 I CA 0.949 62.297 61.300 0.079 0.000 1.457 173 I CB -0.330 37.721 38.000 0.085 0.000 1.092 173 I HN -0.149 nan 8.210 nan 0.000 0.434 174 S N 2.017 117.699 115.700 -0.030 0.000 2.400 174 S HA -0.141 4.333 4.470 0.006 0.000 0.232 174 S C 1.986 176.533 174.600 -0.090 0.000 1.025 174 S CA 1.722 59.895 58.200 -0.046 0.000 0.993 174 S CB -0.444 62.726 63.200 -0.050 0.000 0.808 174 S HN 0.647 nan 8.310 nan 0.000 0.478 175 R N 0.243 120.626 120.500 -0.196 0.000 2.236 175 R HA 0.102 4.446 4.340 0.006 0.000 0.208 175 R C 1.036 177.124 176.300 -0.353 0.000 1.036 175 R CA 0.937 56.863 56.100 -0.291 0.000 1.001 175 R CB -0.425 29.649 30.300 -0.376 0.000 0.896 175 R HN 0.461 nan 8.270 nan 0.000 0.464 176 H N 0.375 119.441 119.070 -0.005 0.000 2.654 176 H HA 0.311 4.871 4.556 0.006 0.000 0.264 176 H C 0.543 175.862 175.328 -0.015 0.000 0.954 176 H CA -0.084 55.957 56.048 -0.011 0.000 1.199 176 H CB 0.551 30.299 29.762 -0.024 0.000 1.446 176 H HN 0.028 nan 8.280 nan 0.000 0.516 177 L N 1.376 122.635 121.223 0.061 0.000 2.334 177 L HA 0.103 4.447 4.340 0.006 0.000 0.277 177 L C 1.121 177.998 176.870 0.012 0.000 1.075 177 L CA -0.403 54.445 54.840 0.013 0.000 0.804 177 L CB 1.402 43.452 42.059 -0.014 0.000 1.174 177 L HN -0.011 nan 8.230 nan 0.000 0.438 178 D N 1.904 122.296 120.400 -0.013 0.000 2.162 178 D HA -0.005 4.639 4.640 0.006 0.000 0.203 178 D C -0.104 176.294 176.300 0.164 0.000 0.967 178 D CA 1.497 55.538 54.000 0.067 0.000 0.840 178 D CB 0.288 41.150 40.800 0.104 0.000 0.972 178 D HN 0.323 nan 8.370 nan 0.000 0.482 179 F N -1.127 118.837 119.950 0.024 0.000 2.645 179 F HA 0.576 5.107 4.527 0.006 0.000 0.310 179 F C -1.347 174.471 175.800 0.029 0.000 1.102 179 F CA -1.385 56.621 58.000 0.009 0.000 0.952 179 F CB 1.199 40.183 39.000 -0.028 0.000 1.326 179 F HN -0.385 nan 8.300 nan 0.000 0.456 180 I N 2.065 122.773 120.570 0.229 0.000 2.439 180 I HA 0.333 4.507 4.170 0.006 0.000 0.285 180 I C -0.758 175.488 176.117 0.214 0.000 1.021 180 I CA -0.701 60.682 61.300 0.139 0.000 1.091 180 I CB 2.070 40.106 38.000 0.061 0.000 1.242 180 I HN 0.614 nan 8.210 nan 0.000 0.439 181 S N 6.886 122.731 115.700 0.242 0.000 2.452 181 S HA 0.471 4.945 4.470 0.006 0.000 0.284 181 S C -0.144 174.544 174.600 0.147 0.000 1.171 181 S CA -0.516 57.838 58.200 0.257 0.000 1.064 181 S CB 0.743 64.171 63.200 0.380 0.000 0.967 181 S HN 0.375 nan 8.310 nan 0.000 0.484 182 L N 4.216 125.505 121.223 0.111 0.000 2.290 182 L HA 0.330 4.674 4.340 0.006 0.000 0.284 182 L C -0.159 176.696 176.870 -0.025 0.000 1.078 182 L CA -0.437 54.425 54.840 0.035 0.000 0.815 182 L CB 0.669 42.760 42.059 0.052 0.000 1.162 182 L HN 0.556 nan 8.230 nan 0.000 0.435 183 L N 4.161 125.294 121.223 -0.151 0.000 2.480 183 L HA 0.090 4.434 4.340 0.006 0.000 0.243 183 L C 0.892 177.379 176.870 -0.639 0.000 1.315 183 L CA -0.208 54.342 54.840 -0.484 0.000 1.231 183 L CB -0.563 41.259 42.059 -0.396 0.000 1.444 183 L HN 0.656 nan 8.230 nan 0.000 0.409 184 T N -2.789 111.531 114.554 -0.390 0.000 3.624 184 T HA 0.072 4.426 4.350 0.006 0.000 0.231 184 T C 0.382 174.984 174.700 -0.164 0.000 0.865 184 T CA -0.192 61.776 62.100 -0.221 0.000 0.926 184 T CB -0.802 68.129 68.868 0.105 0.000 1.189 184 T HN 0.542 nan 8.240 nan 0.000 0.640 185 Y N -2.152 118.026 120.300 -0.203 0.000 2.888 185 Y HA 0.567 5.120 4.550 0.006 0.000 0.260 185 Y C -0.188 175.752 175.900 0.067 0.000 1.113 185 Y CA -1.802 56.288 58.100 -0.017 0.000 1.237 185 Y CB -0.194 38.328 38.460 0.102 0.000 1.307 185 Y HN 0.253 nan 8.280 nan 0.000 0.580 186 D N 0.539 120.796 120.400 -0.238 0.000 2.886 186 D HA 0.285 4.928 4.640 0.006 0.000 0.355 186 D C -0.735 175.478 176.300 -0.145 0.000 1.274 186 D CA -0.379 53.608 54.000 -0.023 0.000 0.836 186 D CB -0.456 40.350 40.800 0.009 0.000 1.109 186 D HN 0.183 nan 8.370 nan 0.000 0.488 187 F N 0.573 120.632 119.950 0.182 0.000 2.668 187 F HA 0.337 4.868 4.527 0.006 0.000 0.297 187 F C 0.719 176.563 175.800 0.073 0.000 1.124 187 F CA -0.142 57.898 58.000 0.067 0.000 1.353 187 F CB -0.058 38.971 39.000 0.049 0.000 0.992 187 F HN 0.236 nan 8.300 nan 0.000 0.524 188 H N -1.402 117.759 119.070 0.151 0.000 2.901 188 H HA 0.552 5.112 4.556 0.006 0.000 0.267 188 H C -0.578 174.874 175.328 0.207 0.000 1.434 188 H CA -0.217 55.887 56.048 0.094 0.000 1.215 188 H CB 1.419 31.298 29.762 0.194 0.000 1.825 188 H HN 0.145 nan 8.280 nan 0.000 0.470 189 G N -0.540 108.652 108.800 0.654 0.000 2.322 189 G HA2 0.469 4.433 3.960 0.006 0.000 0.295 189 G HA3 0.469 4.433 3.960 0.006 0.000 0.295 189 G C 0.504 175.797 174.900 0.655 0.000 1.369 189 G CA 0.041 45.458 45.100 0.527 0.000 0.821 189 G HN 0.781 nan 8.290 nan 0.000 0.536 190 A N -0.805 122.281 122.820 0.443 0.000 1.929 190 A HA -0.178 4.146 4.320 0.006 0.000 0.221 190 A C 2.145 179.995 177.584 0.443 0.000 1.211 190 A CA 2.812 55.119 52.037 0.450 0.000 0.657 190 A CB -1.503 17.632 19.000 0.224 0.000 0.827 190 A HN 1.728 nan 8.150 nan 0.000 0.462 191 W N 0.327 121.710 121.300 0.137 0.000 2.094 191 W HA -0.365 4.298 4.660 0.006 0.000 0.353 191 W C 0.685 177.208 176.519 0.007 0.000 1.545 191 W CA 2.199 59.575 57.345 0.051 0.000 1.673 191 W CB -0.138 29.336 29.460 0.023 0.000 1.007 191 W HN 0.348 nan 8.180 nan 0.000 0.475 192 R N 0.735 121.563 120.500 0.547 0.000 2.338 192 R HA 0.111 4.455 4.340 0.006 0.000 0.317 192 R C 0.573 176.986 176.300 0.189 0.000 0.968 192 R CA -0.709 55.588 56.100 0.328 0.000 0.849 192 R CB 1.013 31.252 30.300 -0.102 0.000 1.128 192 R HN 0.082 nan 8.270 nan 0.000 0.448 193 Q N 1.418 121.300 119.800 0.136 0.000 2.486 193 Q HA -0.034 4.310 4.340 0.006 0.000 0.211 193 Q C 0.242 176.241 176.000 -0.002 0.000 0.949 193 Q CA 0.571 56.420 55.803 0.076 0.000 0.998 193 Q CB -0.545 28.224 28.738 0.052 0.000 1.004 193 Q HN 0.758 nan 8.270 nan 0.000 0.531 194 T N -5.012 109.518 114.554 -0.040 0.000 2.838 194 T HA 0.552 4.906 4.350 0.006 0.000 0.292 194 T C -0.115 174.340 174.700 -0.409 0.000 1.113 194 T CA -0.845 61.147 62.100 -0.180 0.000 1.008 194 T CB 1.551 70.338 68.868 -0.136 0.000 1.259 194 T HN -0.149 nan 8.240 nan 0.000 0.520 195 V N 0.786 120.297 119.914 -0.671 0.000 2.649 195 V HA 0.725 4.849 4.120 0.006 0.000 0.292 195 V C 0.859 176.382 176.094 -0.952 0.000 1.055 195 V CA 0.908 62.477 62.300 -1.219 0.000 1.023 195 V CB 0.884 31.803 31.823 -1.507 0.000 0.992 195 V HN 1.390 nan 8.190 nan 0.000 0.480 196 G N 2.711 110.825 108.800 -1.142 0.000 2.547 196 G HA2 0.322 4.286 3.960 0.006 0.000 0.291 196 G HA3 0.322 4.286 3.960 0.006 0.000 0.291 196 G C -1.730 173.022 174.900 -0.247 0.000 1.471 196 G CA -0.664 44.029 45.100 -0.678 0.000 0.798 196 G HN 0.646 nan 8.290 nan 0.000 0.504 197 H N -0.023 119.075 119.070 0.046 0.000 2.502 197 H HA 0.252 4.812 4.556 0.007 0.000 0.327 197 H C 1.340 176.818 175.328 0.249 0.000 1.099 197 H CA 0.298 56.511 56.048 0.276 0.000 1.323 197 H CB 1.376 31.313 29.762 0.292 0.000 1.450 197 H HN 0.819 nan 8.280 nan 0.000 0.502 198 H N 0.943 120.216 119.070 0.339 0.000 2.548 198 H HA 0.143 4.703 4.556 0.007 0.000 0.268 198 H C 0.511 176.132 175.328 0.489 0.000 0.975 198 H CA 0.370 56.655 56.048 0.395 0.000 1.195 198 H CB 0.629 30.553 29.762 0.270 0.000 1.397 198 H HN 0.233 nan 8.280 nan 0.000 0.572 199 S N 1.195 116.977 115.700 0.137 0.000 2.665 199 S HA 0.282 4.756 4.470 0.006 0.000 0.235 199 S C -2.830 171.762 174.600 -0.013 0.000 1.084 199 S CA -1.280 56.973 58.200 0.088 0.000 1.151 199 S CB -0.167 62.923 63.200 -0.184 0.000 1.151 199 S HN 0.168 nan 8.310 nan 0.000 0.461 200 P HA 0.153 nan 4.420 nan 0.000 0.271 200 P C 0.758 177.915 177.300 -0.238 0.000 1.218 200 P CA -0.515 62.459 63.100 -0.211 0.000 0.780 200 P CB 0.752 32.339 31.700 -0.188 0.000 0.901 201 L N 2.222 123.247 121.223 -0.331 0.000 2.127 201 L HA 0.287 4.631 4.340 0.006 0.000 0.203 201 L C 0.210 176.598 176.870 -0.804 0.000 1.080 201 L CA 1.666 56.140 54.840 -0.610 0.000 0.768 201 L CB -0.482 41.147 42.059 -0.716 0.000 0.924 201 L HN 0.169 nan 8.230 nan 0.000 0.444 202 F N -0.557 119.277 119.950 -0.193 0.000 2.575 202 F HA 0.404 4.935 4.527 0.006 0.000 0.330 202 F C 1.573 177.271 175.800 -0.170 0.000 1.056 202 F CA -0.802 57.104 58.000 -0.157 0.000 0.964 202 F CB 0.811 39.748 39.000 -0.106 0.000 1.258 202 F HN -0.120 nan 8.300 nan 0.000 0.484 203 R N 1.350 121.896 120.500 0.076 0.000 2.091 203 R HA 0.113 4.457 4.340 0.006 0.000 0.238 203 R C 0.415 176.663 176.300 -0.086 0.000 1.136 203 R CA 1.077 57.136 56.100 -0.070 0.000 0.959 203 R CB -0.994 29.265 30.300 -0.069 0.000 0.856 203 R HN 1.036 nan 8.270 nan 0.000 0.437 204 G N 2.963 111.745 108.800 -0.030 0.000 3.429 204 G HA2 -0.264 3.700 3.960 0.006 0.000 0.605 204 G HA3 -0.264 3.700 3.960 0.006 0.000 0.605 204 G C 0.398 175.250 174.900 -0.080 0.000 0.973 204 G CA 0.229 45.294 45.100 -0.057 0.000 0.774 204 G HN 0.640 nan 8.290 nan 0.000 0.422 205 Q N 0.797 120.557 119.800 -0.065 0.000 2.585 205 Q HA -0.174 4.170 4.340 0.006 0.000 0.219 205 Q C 1.500 177.459 176.000 -0.069 0.000 0.984 205 Q CA 2.000 57.763 55.803 -0.067 0.000 0.915 205 Q CB -0.074 28.631 28.738 -0.054 0.000 0.967 205 Q HN 0.904 nan 8.270 nan 0.000 0.530 206 E N 1.634 121.790 120.200 -0.074 0.000 2.004 206 E HA -0.097 4.257 4.350 0.006 0.000 0.193 206 E C 0.574 177.113 176.600 -0.101 0.000 0.985 206 E CA 0.645 56.999 56.400 -0.076 0.000 0.832 206 E CB -0.198 29.456 29.700 -0.077 0.000 0.787 206 E HN 0.358 nan 8.360 nan 0.000 0.466 207 D N -0.432 119.887 120.400 -0.135 0.000 2.345 207 D HA 0.159 4.803 4.640 0.006 0.000 0.247 207 D C -0.581 175.621 176.300 -0.164 0.000 1.108 207 D CA 0.166 54.074 54.000 -0.153 0.000 0.894 207 D CB 1.532 42.221 40.800 -0.184 0.000 1.203 207 D HN 0.183 nan 8.370 nan 0.000 0.430 208 A N 2.805 125.524 122.820 -0.169 0.000 2.635 208 A HA 0.108 4.431 4.320 0.006 0.000 0.279 208 A C 1.395 178.837 177.584 -0.236 0.000 1.122 208 A CA 0.110 52.032 52.037 -0.192 0.000 0.965 208 A CB 0.175 19.087 19.000 -0.147 0.000 1.221 208 A HN 0.469 nan 8.150 nan 0.000 0.566 209 S N -0.556 115.004 115.700 -0.234 0.000 2.317 209 S HA 0.145 4.619 4.470 0.006 0.000 0.212 209 S C 1.173 175.559 174.600 -0.356 0.000 1.030 209 S CA 1.513 59.568 58.200 -0.243 0.000 0.970 209 S CB -0.080 63.009 63.200 -0.186 0.000 0.928 209 S HN 0.440 nan 8.310 nan 0.000 0.451 213 F N 1.238 120.777 119.950 -0.685 0.000 2.780 213 F HA 0.236 4.767 4.527 0.006 0.000 0.299 213 F C 0.986 176.456 175.800 -0.550 0.000 1.146 213 F CA 0.320 57.749 58.000 -0.950 0.000 1.428 213 F CB 0.364 38.846 39.000 -0.864 0.000 1.115 213 F HN -0.239 nan 8.300 nan 0.000 0.583 214 S N 1.577 117.010 115.700 -0.446 0.000 3.812 214 S HA 0.251 4.725 4.470 0.006 0.000 0.195 214 S C -0.268 173.597 174.600 -1.225 0.000 1.460 214 S CA -0.515 57.232 58.200 -0.754 0.000 1.052 214 S CB -1.286 61.706 63.200 -0.346 0.000 1.385 214 S HN 0.555 nan 8.310 nan 0.000 0.490 215 N N -1.359 116.559 118.700 -1.303 0.000 2.710 215 N HA 0.581 5.325 4.740 0.006 0.000 0.257 215 N C 0.431 175.638 175.510 -0.505 0.000 1.327 215 N CA -0.714 51.821 53.050 -0.859 0.000 0.861 215 N CB 0.515 38.763 38.487 -0.398 0.000 1.532 215 N HN -0.072 nan 8.380 nan 0.000 0.499 216 A N 0.393 123.086 122.820 -0.211 0.000 1.908 216 A HA -0.241 4.083 4.320 0.006 0.000 0.218 216 A C 1.657 179.178 177.584 -0.104 0.000 1.181 216 A CA 2.309 54.322 52.037 -0.040 0.000 0.627 216 A CB -1.209 17.697 19.000 -0.156 0.000 0.818 216 A HN 0.919 nan 8.150 nan 0.000 0.445 217 D N -2.077 118.163 120.400 -0.266 0.000 2.104 217 D HA -0.235 4.409 4.640 0.006 0.000 0.194 217 D C 1.752 178.110 176.300 0.097 0.000 0.994 217 D CA 1.708 55.652 54.000 -0.094 0.000 0.830 217 D CB -0.291 40.462 40.800 -0.077 0.000 0.959 217 D HN 0.518 nan 8.370 nan 0.000 0.452 218 Y N 0.679 120.977 120.300 -0.004 0.000 2.097 218 Y HA -0.182 4.372 4.550 0.007 0.000 0.282 218 Y C 2.243 178.203 175.900 0.100 0.000 1.152 218 Y CA 2.111 60.242 58.100 0.052 0.000 1.136 218 Y CB -0.698 37.772 38.460 0.015 0.000 0.975 218 Y HN 0.066 nan 8.280 nan 0.000 0.498 219 A N -0.770 122.178 122.820 0.213 0.000 1.908 219 A HA -0.182 4.141 4.320 0.006 0.000 0.218 219 A C 2.346 180.006 177.584 0.126 0.000 1.181 219 A CA 2.106 54.273 52.037 0.218 0.000 0.627 219 A CB -1.356 17.828 19.000 0.307 0.000 0.818 219 A HN 0.354 nan 8.150 nan 0.000 0.445 220 V N -0.195 119.788 119.914 0.115 0.000 2.261 220 V HA -0.231 3.893 4.120 0.006 0.000 0.246 220 V C 2.819 178.944 176.094 0.052 0.000 1.047 220 V CA 2.372 64.738 62.300 0.110 0.000 1.015 220 V CB -0.929 31.015 31.823 0.201 0.000 0.642 220 V HN 0.577 nan 8.190 nan 0.000 0.446 221 S N -1.129 114.587 115.700 0.026 0.000 2.365 221 S HA -0.274 4.199 4.470 0.006 0.000 0.225 221 S C 1.888 176.443 174.600 -0.075 0.000 1.039 221 S CA 2.133 60.312 58.200 -0.035 0.000 1.033 221 S CB -0.538 62.622 63.200 -0.067 0.000 0.887 221 S HN 0.622 nan 8.310 nan 0.000 0.447 222 Y N 1.991 122.094 120.300 -0.327 0.000 2.128 222 Y HA -0.156 4.398 4.550 0.007 0.000 0.284 222 Y C 2.365 178.179 175.900 -0.142 0.000 1.154 222 Y CA 1.312 59.237 58.100 -0.291 0.000 1.149 222 Y CB -0.432 37.823 38.460 -0.342 0.000 0.976 222 Y HN 0.134 nan 8.280 nan 0.000 0.505 223 M N -0.534 119.022 119.600 -0.073 0.000 2.080 223 M HA -0.243 4.241 4.480 0.006 0.000 0.260 223 M C 2.317 178.538 176.300 -0.132 0.000 1.068 223 M CA 1.589 56.817 55.300 -0.120 0.000 1.109 223 M CB -1.406 31.173 32.600 -0.035 0.000 1.342 223 M HN 0.345 nan 8.290 nan 0.000 0.405 224 L N -0.776 120.396 121.223 -0.085 0.000 2.046 224 L HA -0.220 4.124 4.340 0.006 0.000 0.208 224 L C 2.778 179.585 176.870 -0.105 0.000 1.077 224 L CA 1.281 56.078 54.840 -0.073 0.000 0.747 224 L CB -0.750 41.283 42.059 -0.042 0.000 0.896 224 L HN 0.339 nan 8.230 nan 0.000 0.432 225 R N 0.365 120.781 120.500 -0.140 0.000 2.115 225 R HA -0.152 4.192 4.340 0.006 0.000 0.230 225 R C 2.017 178.194 176.300 -0.205 0.000 1.111 225 R CA 1.126 57.133 56.100 -0.154 0.000 0.976 225 R CB -0.024 30.188 30.300 -0.147 0.000 0.870 225 R HN 0.279 nan 8.270 nan 0.000 0.445 226 L N -0.049 120.994 121.223 -0.300 0.000 2.465 226 L HA 0.058 4.402 4.340 0.006 0.000 0.224 226 L C 1.426 178.197 176.870 -0.164 0.000 1.145 226 L CA 1.846 56.520 54.840 -0.278 0.000 0.834 226 L CB -0.589 41.255 42.059 -0.357 0.000 0.944 226 L HN 0.666 nan 8.230 nan 0.000 0.451 227 G N -1.300 107.422 108.800 -0.130 0.000 2.192 227 G HA2 -0.152 3.812 3.960 0.006 0.000 0.193 227 G HA3 -0.152 3.812 3.960 0.006 0.000 0.193 227 G C 0.494 175.350 174.900 -0.075 0.000 0.999 227 G CA -0.051 44.995 45.100 -0.090 0.000 0.659 227 G HN 0.544 nan 8.290 nan 0.000 0.503 228 A N 1.238 124.012 122.820 -0.078 0.000 2.404 228 A HA 0.674 4.998 4.320 0.006 0.000 0.273 228 A C -1.639 175.923 177.584 -0.036 0.000 1.144 228 A CA -0.780 51.225 52.037 -0.053 0.000 0.806 228 A CB 0.120 19.090 19.000 -0.050 0.000 1.080 228 A HN 0.148 nan 8.150 nan 0.000 0.509 229 P HA 0.212 nan 4.420 nan 0.000 0.268 229 P C 0.861 178.161 177.300 0.000 0.000 1.205 229 P CA 0.372 63.463 63.100 -0.015 0.000 0.771 229 P CB 1.001 32.694 31.700 -0.012 0.000 0.858 230 A N 3.775 126.596 122.820 0.001 0.000 1.933 230 A HA -0.197 4.127 4.320 0.006 0.000 0.218 230 A C 1.701 179.303 177.584 0.029 0.000 1.175 230 A CA 1.698 53.743 52.037 0.014 0.000 0.628 230 A CB -1.243 17.761 19.000 0.007 0.000 0.814 230 A HN 0.716 nan 8.150 nan 0.000 0.444 231 N N -0.402 118.310 118.700 0.020 0.000 2.609 231 N HA -0.095 4.649 4.740 0.006 0.000 0.190 231 N C 0.806 176.342 175.510 0.044 0.000 1.157 231 N CA 1.117 54.181 53.050 0.023 0.000 0.918 231 N CB -0.177 38.314 38.487 0.006 0.000 0.978 231 N HN 0.561 nan 8.380 nan 0.000 0.448 232 K N -0.369 120.064 120.400 0.056 0.000 2.402 232 K HA 0.306 4.630 4.320 0.006 0.000 0.204 232 K C -0.028 176.642 176.600 0.116 0.000 1.056 232 K CA -0.252 56.092 56.287 0.094 0.000 1.069 232 K CB 1.073 33.618 32.500 0.074 0.000 0.888 232 K HN 0.079 nan 8.250 nan 0.000 0.546 233 L N 2.096 123.370 121.223 0.085 0.000 2.292 233 L HA 0.288 4.632 4.340 0.006 0.000 0.284 233 L C -0.745 176.186 176.870 0.102 0.000 1.065 233 L CA -0.617 54.277 54.840 0.090 0.000 0.806 233 L CB 1.439 43.536 42.059 0.063 0.000 1.175 233 L HN -0.209 nan 8.230 nan 0.000 0.431 234 V N 5.433 125.421 119.914 0.123 0.000 2.487 234 V HA 0.325 4.449 4.120 0.006 0.000 0.298 234 V C 0.026 176.199 176.094 0.132 0.000 1.028 234 V CA -0.492 61.875 62.300 0.112 0.000 0.860 234 V CB 1.921 33.805 31.823 0.102 0.000 0.991 234 V HN 0.743 nan 8.190 nan 0.000 0.427 235 M N 3.731 123.407 119.600 0.127 0.000 2.146 235 M HA 0.539 5.023 4.480 0.006 0.000 0.357 235 M C 0.668 177.073 176.300 0.174 0.000 1.261 235 M CA -0.089 55.296 55.300 0.141 0.000 1.106 235 M CB 0.775 33.459 32.600 0.140 0.000 1.612 235 M HN 0.814 nan 8.290 nan 0.000 0.470 236 G N 5.905 114.827 108.800 0.203 0.000 2.403 236 G HA2 0.546 4.510 3.960 0.006 0.000 0.259 236 G HA3 0.546 4.510 3.960 0.006 0.000 0.259 236 G C -0.831 174.287 174.900 0.364 0.000 1.244 236 G CA -0.548 44.754 45.100 0.337 0.000 0.849 236 G HN 0.785 nan 8.290 nan 0.000 0.532 237 I N 4.181 124.962 120.570 0.353 0.000 2.447 237 I HA 0.312 4.486 4.170 0.006 0.000 0.287 237 I C -2.219 173.983 176.117 0.142 0.000 1.023 237 I CA -2.255 59.171 61.300 0.211 0.000 1.083 237 I CB 3.322 41.394 38.000 0.120 0.000 1.245 237 I HN 0.329 nan 8.210 nan 0.000 0.434 238 P HA 0.196 nan 4.420 nan 0.000 0.286 238 P C -0.102 177.121 177.300 -0.128 0.000 1.261 238 P CA -0.283 62.665 63.100 -0.253 0.000 0.821 238 P CB 2.045 33.352 31.700 -0.656 0.000 1.013 239 T N 1.597 116.165 114.554 0.024 0.000 3.092 239 T HA 0.306 4.660 4.350 0.006 0.000 0.258 239 T C 0.132 174.951 174.700 0.198 0.000 1.031 239 T CA -0.125 62.027 62.100 0.086 0.000 0.925 239 T CB -0.625 68.325 68.868 0.137 0.000 1.036 239 T HN 0.407 nan 8.240 nan 0.000 0.544 240 F N -0.852 119.150 119.950 0.086 0.000 2.661 240 F HA 0.911 5.442 4.527 0.006 0.000 0.347 240 F C 0.221 176.088 175.800 0.112 0.000 1.086 240 F CA -1.660 56.379 58.000 0.064 0.000 1.016 240 F CB 0.562 39.570 39.000 0.014 0.000 1.368 240 F HN -0.123 nan 8.300 nan 0.000 0.505 241 G N -0.001 108.904 108.800 0.175 0.000 2.630 241 G HA2 0.592 4.556 3.960 0.006 0.000 0.296 241 G HA3 0.592 4.556 3.960 0.006 0.000 0.296 241 G C -1.936 172.949 174.900 -0.024 0.000 1.285 241 G CA -1.272 43.864 45.100 0.061 0.000 0.958 241 G HN 0.583 nan 8.290 nan 0.000 0.479 242 K N 0.544 120.837 120.400 -0.178 0.000 2.292 242 K HA 0.545 4.869 4.320 0.006 0.000 0.257 242 K C -0.423 176.047 176.600 -0.217 0.000 0.940 242 K CA -0.493 55.643 56.287 -0.251 0.000 0.811 242 K CB 1.946 34.240 32.500 -0.342 0.000 1.120 242 K HN 0.635 nan 8.250 nan 0.000 0.428 243 S N 2.005 117.505 115.700 -0.334 0.000 2.578 243 S HA 0.748 5.222 4.470 0.006 0.000 0.301 243 S C -0.633 173.718 174.600 -0.415 0.000 1.091 243 S CA -0.725 57.342 58.200 -0.222 0.000 1.032 243 S CB 0.752 63.849 63.200 -0.172 0.000 1.064 243 S HN 0.391 nan 8.310 nan 0.000 0.508 244 F N -0.286 119.783 119.950 0.198 0.000 2.588 244 F HA 0.479 5.010 4.527 0.005 0.000 0.310 244 F C 0.229 176.135 175.800 0.177 0.000 1.082 244 F CA -0.729 57.379 58.000 0.179 0.000 0.929 244 F CB 2.497 41.609 39.000 0.187 0.000 1.254 244 F HN 0.504 nan 8.300 nan 0.000 0.455 245 T N 3.884 118.627 114.554 0.315 0.000 2.733 245 T HA 0.477 4.831 4.350 0.006 0.000 0.294 245 T C -0.047 174.774 174.700 0.202 0.000 0.956 245 T CA -0.487 61.747 62.100 0.223 0.000 0.987 245 T CB 0.226 69.185 68.868 0.151 0.000 0.920 245 T HN 0.282 nan 8.240 nan 0.000 0.470 246 L N 2.414 123.750 121.223 0.188 0.000 2.456 246 L HA 0.310 4.654 4.340 0.006 0.000 0.272 246 L C 1.481 178.400 176.870 0.081 0.000 1.189 246 L CA -0.417 54.494 54.840 0.118 0.000 0.846 246 L CB 0.432 42.571 42.059 0.134 0.000 1.111 246 L HN 0.753 nan 8.230 nan 0.000 0.475 247 A N 1.739 124.585 122.820 0.044 0.000 2.238 247 A HA 0.199 4.522 4.320 0.006 0.000 0.210 247 A C 0.830 178.432 177.584 0.030 0.000 1.179 247 A CA 0.751 52.810 52.037 0.036 0.000 0.827 247 A CB -0.032 18.980 19.000 0.021 0.000 0.856 247 A HN 0.755 nan 8.150 nan 0.000 0.488 248 S N -2.003 113.715 115.700 0.030 0.000 2.752 248 S HA 0.368 4.841 4.470 0.006 0.000 0.284 248 S C 0.626 175.254 174.600 0.046 0.000 1.189 248 S CA 0.450 58.668 58.200 0.030 0.000 0.835 248 S CB 0.576 63.783 63.200 0.013 0.000 1.192 248 S HN 0.639 nan 8.310 nan 0.000 0.506 249 S N -0.598 115.129 115.700 0.045 0.000 2.603 249 S HA 0.180 4.654 4.470 0.006 0.000 0.220 249 S C 0.422 175.061 174.600 0.065 0.000 0.967 249 S CA 0.096 58.333 58.200 0.061 0.000 0.920 249 S CB -0.658 62.574 63.200 0.052 0.000 0.773 249 S HN 0.730 nan 8.310 nan 0.000 0.529 250 K N 1.509 121.934 120.400 0.041 0.000 2.379 250 K HA 0.284 4.608 4.320 0.006 0.000 0.284 250 K C 0.480 177.107 176.600 0.045 0.000 1.044 250 K CA 0.384 56.688 56.287 0.029 0.000 0.974 250 K CB 0.509 33.003 32.500 -0.010 0.000 0.962 250 K HN 0.033 nan 8.250 nan 0.000 0.474 251 T N 2.574 117.182 114.554 0.090 0.000 2.964 251 T HA 0.025 4.379 4.350 0.006 0.000 0.249 251 T C -0.440 174.362 174.700 0.170 0.000 1.000 251 T CA -0.064 62.156 62.100 0.200 0.000 0.992 251 T CB 0.004 69.064 68.868 0.321 0.000 1.087 251 T HN 0.764 nan 8.240 nan 0.000 0.489 252 D N 2.070 122.518 120.400 0.081 0.000 2.352 252 D HA 0.108 4.752 4.640 0.006 0.000 0.238 252 D C 0.307 176.591 176.300 -0.026 0.000 1.286 252 D CA -0.252 53.788 54.000 0.066 0.000 0.923 252 D CB 0.595 41.421 40.800 0.043 0.000 1.146 252 D HN -0.011 nan 8.370 nan 0.000 0.471 253 V N -0.085 119.843 119.914 0.025 0.000 2.752 253 V HA 0.271 4.395 4.120 0.006 0.000 0.306 253 V C 1.781 177.797 176.094 -0.130 0.000 1.099 253 V CA 1.202 63.471 62.300 -0.051 0.000 1.240 253 V CB -0.142 31.687 31.823 0.010 0.000 0.887 253 V HN 1.053 nan 8.190 nan 0.000 0.499 254 G N 2.721 111.393 108.800 -0.215 0.000 2.195 254 G HA2 -0.099 3.865 3.960 0.006 0.000 0.246 254 G HA3 -0.099 3.865 3.960 0.006 0.000 0.246 254 G C 0.501 175.281 174.900 -0.199 0.000 0.984 254 G CA 0.127 45.115 45.100 -0.186 0.000 0.633 254 G HN 1.810 nan 8.290 nan 0.000 0.525 255 A N 1.215 123.889 122.820 -0.243 0.000 2.565 255 A HA 0.520 4.844 4.320 0.006 0.000 0.237 255 A C -1.327 176.119 177.584 -0.231 0.000 1.053 255 A CA 0.287 52.195 52.037 -0.214 0.000 0.755 255 A CB -0.026 18.832 19.000 -0.237 0.000 0.980 255 A HN 0.261 nan 8.150 nan 0.000 0.506 256 P HA 0.320 nan 4.420 nan 0.000 0.271 256 P C -0.745 176.494 177.300 -0.102 0.000 1.216 256 P CA -0.080 62.957 63.100 -0.106 0.000 0.776 256 P CB 0.849 32.517 31.700 -0.053 0.000 0.881 257 V N 2.043 121.911 119.914 -0.076 0.000 2.680 257 V HA 0.274 4.398 4.120 0.006 0.000 0.309 257 V C 1.115 177.239 176.094 0.051 0.000 1.052 257 V CA 0.026 62.317 62.300 -0.014 0.000 0.908 257 V CB 1.857 33.657 31.823 -0.038 0.000 1.001 257 V HN 0.662 nan 8.190 nan 0.000 0.431 258 S N 1.746 117.499 115.700 0.088 0.000 2.511 258 S HA 0.558 5.032 4.470 0.006 0.000 0.214 258 S C 0.556 175.217 174.600 0.102 0.000 0.997 258 S CA 0.445 58.694 58.200 0.081 0.000 0.908 258 S CB 0.557 63.799 63.200 0.069 0.000 0.803 258 S HN 1.600 nan 8.310 nan 0.000 0.504 259 G N 1.163 110.054 108.800 0.151 0.000 2.324 259 G HA2 0.400 4.364 3.960 0.006 0.000 0.293 259 G HA3 0.400 4.364 3.960 0.006 0.000 0.293 259 G C -3.554 171.461 174.900 0.193 0.000 1.297 259 G CA -0.669 44.520 45.100 0.149 0.000 0.853 259 G HN 0.096 nan 8.290 nan 0.000 0.535 260 P HA 0.401 nan 4.420 nan 0.000 0.274 260 P C 0.749 178.060 177.300 0.017 0.000 1.246 260 P CA 0.379 63.475 63.100 -0.006 0.000 0.795 260 P CB 0.819 32.487 31.700 -0.054 0.000 1.006 261 G N 1.258 110.036 108.800 -0.037 0.000 2.634 261 G HA2 0.366 4.330 3.960 0.006 0.000 0.255 261 G HA3 0.366 4.330 3.960 0.006 0.000 0.255 261 G C 0.401 175.303 174.900 0.004 0.000 1.205 261 G CA -0.597 44.514 45.100 0.017 0.000 0.884 261 G HN 0.607 nan 8.290 nan 0.000 0.549 262 I N -0.695 119.894 120.570 0.031 0.000 2.638 262 I HA 0.385 4.559 4.170 0.006 0.000 0.286 262 I C -2.358 173.760 176.117 0.002 0.000 1.088 262 I CA -2.318 58.995 61.300 0.022 0.000 1.397 262 I CB 0.378 38.402 38.000 0.040 0.000 1.414 262 I HN 0.103 nan 8.210 nan 0.000 0.566 263 P HA 0.162 nan 4.420 nan 0.000 0.268 263 P C 0.142 177.437 177.300 -0.008 0.000 1.208 263 P CA 0.050 63.142 63.100 -0.014 0.000 0.777 263 P CB 0.296 31.993 31.700 -0.006 0.000 0.875 264 G N 0.428 109.221 108.800 -0.012 0.000 2.537 264 G HA2 0.054 4.018 3.960 0.006 0.000 0.273 264 G HA3 0.054 4.018 3.960 0.006 0.000 0.273 264 G C 0.684 175.579 174.900 -0.009 0.000 1.189 264 G CA -0.341 44.759 45.100 0.001 0.000 0.881 264 G HN 0.562 nan 8.290 nan 0.000 0.535 265 Q N -0.003 119.758 119.800 -0.065 0.000 2.135 265 Q HA -0.141 4.203 4.340 0.006 0.000 0.204 265 Q C 1.474 177.273 176.000 -0.336 0.000 0.981 265 Q CA 1.843 57.481 55.803 -0.276 0.000 0.856 265 Q CB -0.116 28.331 28.738 -0.486 0.000 0.902 265 Q HN 0.674 nan 8.270 nan 0.000 0.425 266 F N -1.256 118.754 119.950 0.099 0.000 2.453 266 F HA 0.055 4.587 4.527 0.008 0.000 0.284 266 F C 2.550 178.420 175.800 0.117 0.000 1.065 266 F CA 0.928 59.014 58.000 0.143 0.000 1.411 266 F CB -0.182 38.970 39.000 0.253 0.000 1.131 266 F HN 0.114 nan 8.300 nan 0.000 0.582 267 T N -2.456 112.243 114.554 0.241 0.000 3.043 267 T HA 0.007 4.361 4.350 0.006 0.000 0.263 267 T C 0.864 175.627 174.700 0.105 0.000 1.094 267 T CA 0.181 62.371 62.100 0.149 0.000 1.127 267 T CB -0.448 68.451 68.868 0.053 0.000 0.905 267 T HN 0.148 nan 8.240 nan 0.000 0.490 268 K N 1.295 121.738 120.400 0.071 0.000 3.156 268 K HA -0.181 4.143 4.320 0.006 0.000 0.266 268 K C -0.315 176.299 176.600 0.024 0.000 0.966 268 K CA 0.680 56.992 56.287 0.042 0.000 0.719 268 K CB -1.392 31.144 32.500 0.059 0.000 1.333 268 K HN 0.716 nan 8.250 nan 0.000 0.468 269 E N 1.165 121.367 120.200 0.002 0.000 2.302 269 E HA 0.156 4.510 4.350 0.006 0.000 0.263 269 E C -1.042 175.530 176.600 -0.046 0.000 0.897 269 E CA -0.751 55.635 56.400 -0.023 0.000 0.809 269 E CB 1.047 30.730 29.700 -0.029 0.000 1.270 269 E HN 0.067 nan 8.360 nan 0.000 0.410 270 K N 1.498 121.873 120.400 -0.043 0.000 2.511 270 K HA 0.120 4.444 4.320 0.006 0.000 0.280 270 K C 0.911 177.459 176.600 -0.087 0.000 1.008 270 K CA 1.389 57.645 56.287 -0.051 0.000 1.050 270 K CB 0.414 32.894 32.500 -0.034 0.000 0.889 270 K HN 0.857 nan 8.250 nan 0.000 0.484 271 G N 2.007 110.737 108.800 -0.116 0.000 2.213 271 G HA2 -0.202 3.762 3.960 0.006 0.000 0.236 271 G HA3 -0.202 3.762 3.960 0.006 0.000 0.236 271 G C 0.026 174.814 174.900 -0.187 0.000 0.991 271 G CA -0.281 44.708 45.100 -0.185 0.000 0.629 271 G HN 0.455 nan 8.290 nan 0.000 0.517 272 I N 0.647 121.135 120.570 -0.136 0.000 2.785 272 I HA 0.718 4.892 4.170 0.006 0.000 0.302 272 I C -0.036 176.027 176.117 -0.091 0.000 1.069 272 I CA -1.011 60.227 61.300 -0.103 0.000 1.045 272 I CB 1.750 39.668 38.000 -0.138 0.000 1.236 272 I HN 0.044 nan 8.210 nan 0.000 0.429 273 L N 2.933 124.117 121.223 -0.065 0.000 2.455 273 L HA 0.661 5.005 4.340 0.006 0.000 0.264 273 L C 0.154 176.969 176.870 -0.091 0.000 0.968 273 L CA -0.736 54.034 54.840 -0.117 0.000 0.827 273 L CB 2.186 44.128 42.059 -0.194 0.000 1.317 273 L HN 0.737 nan 8.230 nan 0.000 0.407 274 A N 1.050 123.724 122.820 -0.242 0.000 2.346 274 A HA 0.107 4.431 4.320 0.006 0.000 0.252 274 A C 0.426 177.850 177.584 -0.267 0.000 1.089 274 A CA 0.200 52.042 52.037 -0.325 0.000 0.797 274 A CB 0.067 18.546 19.000 -0.869 0.000 1.047 274 A HN 0.767 nan 8.150 nan 0.000 0.494 275 Y N 1.017 121.194 120.300 -0.205 0.000 2.224 275 Y HA -0.291 4.263 4.550 0.007 0.000 0.289 275 Y C 2.017 177.836 175.900 -0.135 0.000 1.146 275 Y CA 2.685 60.728 58.100 -0.094 0.000 1.182 275 Y CB -0.667 37.815 38.460 0.036 0.000 0.983 275 Y HN 0.808 nan 8.280 nan 0.000 0.524 276 Y N -1.044 119.117 120.300 -0.233 0.000 2.352 276 Y HA -0.012 4.542 4.550 0.006 0.000 0.292 276 Y C 1.793 177.410 175.900 -0.472 0.000 1.136 276 Y CA 1.182 58.990 58.100 -0.486 0.000 1.227 276 Y CB -1.141 36.846 38.460 -0.790 0.000 0.991 276 Y HN 0.153 nan 8.280 nan 0.000 0.545 277 E N 0.734 120.615 120.200 -0.532 0.000 2.158 277 E HA -0.025 4.329 4.350 0.006 0.000 0.191 277 E C 2.040 178.552 176.600 -0.146 0.000 0.982 277 E CA 0.991 57.258 56.400 -0.221 0.000 0.823 277 E CB -0.128 29.448 29.700 -0.207 0.000 0.766 277 E HN 0.538 nan 8.360 nan 0.000 0.468 278 I N 0.677 121.085 120.570 -0.269 0.000 2.252 278 I HA -0.307 3.867 4.170 0.006 0.000 0.245 278 I C 2.267 178.243 176.117 -0.235 0.000 1.102 278 I CA 0.596 61.722 61.300 -0.291 0.000 1.385 278 I CB -0.188 37.578 38.000 -0.390 0.000 1.064 278 I HN 0.243 nan 8.210 nan 0.000 0.414 279 c N 0.505 118.896 118.600 -0.348 0.000 2.413 279 c HA -0.218 4.356 4.570 0.006 0.000 0.277 279 c C 2.555 176.614 174.090 -0.052 0.000 1.265 279 c CA 1.530 57.714 56.329 -0.242 0.000 1.752 279 c CB -0.999 41.352 42.510 -0.264 0.000 1.998 279 c HN 0.567 nan 8.230 nan 0.000 0.489 280 D N -0.583 119.834 120.400 0.029 0.000 2.149 280 D HA -0.130 4.514 4.640 0.006 0.000 0.201 280 D C 1.834 178.178 176.300 0.074 0.000 0.972 280 D CA 0.785 54.842 54.000 0.095 0.000 0.835 280 D CB -0.358 40.560 40.800 0.196 0.000 0.966 280 D HN 0.498 nan 8.370 nan 0.000 0.476 281 F N 0.188 120.086 119.950 -0.087 0.000 2.216 281 F HA -0.099 4.432 4.527 0.006 0.000 0.300 281 F C 1.704 177.433 175.800 -0.118 0.000 1.085 281 F CA 0.740 58.679 58.000 -0.101 0.000 1.326 281 F CB -0.033 38.882 39.000 -0.140 0.000 1.027 281 F HN -0.023 nan 8.300 nan 0.000 0.497 282 L N 0.592 121.823 121.223 0.013 0.000 2.083 282 L HA -0.151 4.193 4.340 0.006 0.000 0.209 282 L C 0.949 177.732 176.870 -0.145 0.000 1.083 282 L CA 1.326 56.120 54.840 -0.078 0.000 0.752 282 L CB -1.286 40.737 42.059 -0.060 0.000 0.899 282 L HN 0.119 nan 8.230 nan 0.000 0.433 283 Q N -0.271 119.460 119.800 -0.115 0.000 2.282 283 Q HA 0.338 4.682 4.340 0.006 0.000 0.276 283 Q C 1.120 177.026 176.000 -0.157 0.000 1.198 283 Q CA 1.008 56.748 55.803 -0.105 0.000 0.943 283 Q CB -0.396 28.303 28.738 -0.064 0.000 1.275 283 Q HN 0.432 nan 8.270 nan 0.000 0.424 284 G N 1.079 109.789 108.800 -0.149 0.000 2.184 284 G HA2 -0.168 3.796 3.960 0.006 0.000 0.206 284 G HA3 -0.168 3.796 3.960 0.006 0.000 0.206 284 G C 0.139 174.918 174.900 -0.202 0.000 0.995 284 G CA -0.284 44.721 45.100 -0.158 0.000 0.651 284 G HN 0.827 nan 8.290 nan 0.000 0.511 285 A N -0.289 122.383 122.820 -0.246 0.000 2.269 285 A HA 0.870 5.193 4.320 0.006 0.000 0.327 285 A C 0.308 177.793 177.584 -0.165 0.000 1.112 285 A CA 0.456 52.343 52.037 -0.250 0.000 0.865 285 A CB 0.970 19.755 19.000 -0.358 0.000 1.227 285 A HN 0.648 nan 8.150 nan 0.000 0.498 286 T N 1.764 116.229 114.554 -0.149 0.000 2.767 286 T HA 0.537 4.891 4.350 0.006 0.000 0.284 286 T C 0.137 174.594 174.700 -0.406 0.000 0.973 286 T CA -0.046 61.912 62.100 -0.236 0.000 0.996 286 T CB 0.675 69.448 68.868 -0.158 0.000 0.927 286 T HN 0.832 nan 8.240 nan 0.000 0.456 287 T N 1.704 115.978 114.554 -0.467 0.000 2.829 287 T HA 0.605 4.958 4.350 0.006 0.000 0.282 287 T C -0.598 173.642 174.700 -0.767 0.000 0.990 287 T CA -0.926 60.891 62.100 -0.471 0.000 1.028 287 T CB 1.046 69.800 68.868 -0.189 0.000 0.951 287 T HN 0.562 nan 8.240 nan 0.000 0.460 288 H N 1.204 119.964 119.070 -0.517 0.000 2.908 288 H HA 0.716 5.276 4.556 0.006 0.000 0.350 288 H C -0.528 174.456 175.328 -0.573 0.000 1.217 288 H CA -1.013 54.660 56.048 -0.625 0.000 1.168 288 H CB 2.194 31.301 29.762 -1.092 0.000 1.891 288 H HN 0.631 nan 8.280 nan 0.000 0.566 289 R N 0.875 121.244 120.500 -0.219 0.000 2.515 289 R HA 0.226 4.570 4.340 0.006 0.000 0.278 289 R C -1.547 174.755 176.300 0.003 0.000 1.107 289 R CA -0.637 55.386 56.100 -0.129 0.000 0.945 289 R CB 1.095 31.356 30.300 -0.064 0.000 1.219 289 R HN 0.238 nan 8.270 nan 0.000 0.434 290 F N 5.318 125.397 119.950 0.214 0.000 2.490 290 F HA 0.141 4.671 4.527 0.006 0.000 0.357 290 F C 1.794 177.638 175.800 0.073 0.000 1.166 290 F CA -0.384 57.710 58.000 0.158 0.000 1.116 290 F CB 0.711 39.782 39.000 0.119 0.000 1.171 290 F HN 0.550 nan 8.300 nan 0.000 0.576 291 R N -0.004 120.630 120.500 0.224 0.000 2.096 291 R HA -0.146 4.198 4.340 0.006 0.000 0.235 291 R C 1.154 177.526 176.300 0.120 0.000 1.127 291 R CA 1.717 57.897 56.100 0.133 0.000 0.968 291 R CB -0.384 29.972 30.300 0.094 0.000 0.861 291 R HN 0.298 nan 8.270 nan 0.000 0.440 292 D N 0.915 121.390 120.400 0.126 0.000 2.084 292 D HA -0.129 4.515 4.640 0.006 0.000 0.194 292 D C 1.900 178.266 176.300 0.110 0.000 0.990 292 D CA 1.465 55.507 54.000 0.071 0.000 0.826 292 D CB -0.069 40.752 40.800 0.035 0.000 0.971 292 D HN 0.437 nan 8.370 nan 0.000 0.453 293 Q N -0.440 119.426 119.800 0.110 0.000 2.389 293 Q HA 0.090 4.433 4.340 0.006 0.000 0.204 293 Q C -0.027 176.012 176.000 0.065 0.000 0.944 293 Q CA 0.182 56.022 55.803 0.062 0.000 0.908 293 Q CB 0.401 29.093 28.738 -0.076 0.000 1.002 293 Q HN 0.216 nan 8.270 nan 0.000 0.493 294 Q N -0.867 119.001 119.800 0.113 0.000 2.502 294 Q HA -0.130 4.213 4.340 0.006 0.000 0.273 294 Q C -0.828 175.154 176.000 -0.030 0.000 1.127 294 Q CA 0.841 56.683 55.803 0.066 0.000 0.952 294 Q CB -2.561 26.233 28.738 0.093 0.000 1.333 294 Q HN 0.320 nan 8.270 nan 0.000 0.494 295 V N -3.618 116.274 119.914 -0.036 0.000 2.925 295 V HA 0.872 4.996 4.120 0.006 0.000 0.311 295 V C -2.628 173.428 176.094 -0.063 0.000 1.104 295 V CA -2.237 59.963 62.300 -0.167 0.000 0.954 295 V CB 2.539 34.022 31.823 -0.567 0.000 1.022 295 V HN -0.083 nan 8.190 nan 0.000 0.427 296 P HA 0.588 nan 4.420 nan 0.000 0.283 296 P C -1.866 175.351 177.300 -0.139 0.000 1.271 296 P CA -0.266 62.681 63.100 -0.256 0.000 0.841 296 P CB 1.526 32.923 31.700 -0.505 0.000 1.122 297 Y N -1.772 118.395 120.300 -0.222 0.000 2.615 297 Y HA 0.862 5.415 4.550 0.006 0.000 0.341 297 Y C -1.712 174.156 175.900 -0.055 0.000 1.089 297 Y CA -1.617 56.350 58.100 -0.222 0.000 1.049 297 Y CB 0.805 38.887 38.460 -0.629 0.000 1.296 297 Y HN 0.663 nan 8.280 nan 0.000 0.470 298 A N 0.794 123.557 122.820 -0.094 0.000 2.556 298 A HA 0.912 5.236 4.320 0.006 0.000 0.294 298 A C -1.320 176.286 177.584 0.038 0.000 1.091 298 A CA -0.691 51.320 52.037 -0.042 0.000 0.704 298 A CB 1.652 20.713 19.000 0.103 0.000 1.300 298 A HN 0.904 nan 8.150 nan 0.000 0.406 299 T N 0.726 115.365 114.554 0.142 0.000 2.916 299 T HA 0.686 5.040 4.350 0.006 0.000 0.305 299 T C -0.964 173.818 174.700 0.136 0.000 1.119 299 T CA -0.673 61.584 62.100 0.261 0.000 1.008 299 T CB 1.775 70.856 68.868 0.353 0.000 1.129 299 T HN 0.667 nan 8.240 nan 0.000 0.480 300 K N 1.147 121.633 120.400 0.144 0.000 2.619 300 K HA 0.503 4.827 4.320 0.006 0.000 0.251 300 K C 0.681 177.319 176.600 0.063 0.000 0.987 300 K CA 0.148 56.401 56.287 -0.057 0.000 0.844 300 K CB 1.143 33.370 32.500 -0.455 0.000 1.237 300 K HN 0.953 nan 8.250 nan 0.000 0.447 301 G N 3.778 112.609 108.800 0.053 0.000 2.596 301 G HA2 -0.408 3.556 3.960 0.006 0.000 0.304 301 G HA3 -0.408 3.556 3.960 0.006 0.000 0.304 301 G C 0.145 175.122 174.900 0.129 0.000 1.189 301 G CA 0.752 45.898 45.100 0.077 0.000 0.986 301 G HN 0.817 nan 8.290 nan 0.000 0.548 302 N N 1.107 119.892 118.700 0.140 0.000 2.279 302 N HA 0.206 4.949 4.740 0.006 0.000 0.226 302 N C 0.088 175.737 175.510 0.232 0.000 1.126 302 N CA 0.346 53.496 53.050 0.167 0.000 0.846 302 N CB 0.574 39.137 38.487 0.127 0.000 1.050 302 N HN 0.559 nan 8.380 nan 0.000 0.502 303 Q N 0.400 120.370 119.800 0.284 0.000 2.307 303 Q HA 0.254 4.598 4.340 0.006 0.000 0.262 303 Q C -1.523 174.761 176.000 0.473 0.000 0.961 303 Q CA -0.263 55.754 55.803 0.357 0.000 0.882 303 Q CB 1.822 30.794 28.738 0.390 0.000 1.264 303 Q HN 0.437 nan 8.270 nan 0.000 0.446 304 W N 3.532 124.994 121.300 0.270 0.000 2.538 304 W HA 0.555 5.218 4.660 0.005 0.000 0.322 304 W C -1.294 175.380 176.519 0.257 0.000 1.028 304 W CA -0.547 56.980 57.345 0.302 0.000 1.228 304 W CB 1.158 30.782 29.460 0.273 0.000 1.356 304 W HN 0.273 nan 8.180 nan 0.000 0.452 305 V N 5.695 125.484 119.914 -0.208 0.000 2.487 305 V HA 0.728 4.852 4.120 0.006 0.000 0.298 305 V C -0.033 175.869 176.094 -0.321 0.000 1.028 305 V CA -1.039 61.117 62.300 -0.239 0.000 0.860 305 V CB 1.156 32.689 31.823 -0.483 0.000 0.991 305 V HN 0.667 nan 8.190 nan 0.000 0.427 306 A N 5.450 128.209 122.820 -0.100 0.000 2.260 306 A HA 0.904 5.227 4.320 0.006 0.000 0.314 306 A C -0.864 176.788 177.584 0.112 0.000 1.257 306 A CA -0.328 51.642 52.037 -0.112 0.000 0.871 306 A CB 0.448 19.369 19.000 -0.131 0.000 1.166 306 A HN 1.188 nan 8.150 nan 0.000 0.522 307 Y N -0.315 120.001 120.300 0.027 0.000 2.728 307 Y HA 0.746 5.300 4.550 0.007 0.000 0.330 307 Y C -1.207 174.816 175.900 0.206 0.000 1.234 307 Y CA -1.750 56.426 58.100 0.126 0.000 1.070 307 Y CB 0.870 39.378 38.460 0.080 0.000 1.300 307 Y HN 0.465 nan 8.280 nan 0.000 0.467 308 D N 1.156 121.606 120.400 0.082 0.000 2.481 308 D HA 0.311 4.955 4.640 0.006 0.000 0.244 308 D C -1.399 174.896 176.300 -0.008 0.000 1.057 308 D CA -0.225 53.731 54.000 -0.072 0.000 0.848 308 D CB 2.386 43.149 40.800 -0.062 0.000 1.388 308 D HN 0.717 nan 8.370 nan 0.000 0.475 309 D N -0.440 119.921 120.400 -0.066 0.000 2.689 309 D HA 0.096 4.740 4.640 0.006 0.000 0.255 309 D C 0.920 177.195 176.300 -0.041 0.000 1.113 309 D CA -0.439 53.582 54.000 0.034 0.000 1.115 309 D CB 0.679 41.598 40.800 0.199 0.000 1.334 309 D HN 0.141 nan 8.370 nan 0.000 0.621 310 Q N -0.779 119.026 119.800 0.009 0.000 2.096 310 Q HA -0.219 4.125 4.340 0.006 0.000 0.204 310 Q C 1.494 177.493 176.000 -0.001 0.000 0.982 310 Q CA 1.909 57.712 55.803 0.001 0.000 0.850 310 Q CB -0.076 28.688 28.738 0.044 0.000 0.901 310 Q HN 0.574 nan 8.270 nan 0.000 0.422 311 E N 0.631 120.835 120.200 0.007 0.000 2.047 311 E HA -0.163 4.191 4.350 0.006 0.000 0.191 311 E C 2.043 178.633 176.600 -0.017 0.000 0.987 311 E CA 1.749 58.149 56.400 0.001 0.000 0.799 311 E CB -0.095 29.607 29.700 0.004 0.000 0.752 311 E HN 0.325 nan 8.360 nan 0.000 0.449 312 S N -0.733 114.941 115.700 -0.043 0.000 2.402 312 S HA -0.105 4.369 4.470 0.006 0.000 0.229 312 S C 2.149 176.717 174.600 -0.054 0.000 1.021 312 S CA 1.110 59.273 58.200 -0.062 0.000 0.974 312 S CB -0.506 62.630 63.200 -0.108 0.000 0.800 312 S HN 0.134 nan 8.310 nan 0.000 0.484 313 V N 2.116 122.000 119.914 -0.050 0.000 2.453 313 V HA -0.084 4.040 4.120 0.006 0.000 0.247 313 V C 2.665 178.748 176.094 -0.018 0.000 1.048 313 V CA 1.773 64.050 62.300 -0.038 0.000 1.049 313 V CB -0.539 31.253 31.823 -0.051 0.000 0.672 313 V HN 0.509 nan 8.190 nan 0.000 0.457 314 K N -0.046 120.347 120.400 -0.012 0.000 2.057 314 K HA -0.163 4.161 4.320 0.006 0.000 0.206 314 K C 2.115 178.720 176.600 0.008 0.000 1.050 314 K CA 1.385 57.671 56.287 -0.001 0.000 0.935 314 K CB -0.358 32.145 32.500 0.006 0.000 0.715 314 K HN 0.468 nan 8.250 nan 0.000 0.439 315 N N 1.579 120.285 118.700 0.010 0.000 2.069 315 N HA -0.191 4.553 4.740 0.006 0.000 0.191 315 N C 1.496 177.027 175.510 0.035 0.000 1.031 315 N CA 1.399 54.467 53.050 0.029 0.000 0.852 315 N CB 0.126 38.625 38.487 0.020 0.000 1.018 315 N HN 0.151 nan 8.380 nan 0.000 0.423 316 K N 0.346 120.742 120.400 -0.007 0.000 2.097 316 K HA -0.053 4.271 4.320 0.006 0.000 0.206 316 K C 2.086 178.722 176.600 0.060 0.000 1.049 316 K CA 1.141 57.423 56.287 -0.009 0.000 0.933 316 K CB -0.080 32.396 32.500 -0.040 0.000 0.717 316 K HN 0.210 nan 8.250 nan 0.000 0.442 317 A N 1.475 124.309 122.820 0.024 0.000 1.929 317 A HA -0.128 4.196 4.320 0.006 0.000 0.216 317 A C 2.006 179.575 177.584 -0.024 0.000 1.176 317 A CA 1.068 53.099 52.037 -0.009 0.000 0.628 317 A CB -0.270 18.709 19.000 -0.034 0.000 0.816 317 A HN 0.180 nan 8.150 nan 0.000 0.444 318 R N -2.084 118.423 120.500 0.012 0.000 2.092 318 R HA -0.134 4.210 4.340 0.006 0.000 0.231 318 R C 2.138 178.465 176.300 0.046 0.000 1.119 318 R CA 1.582 57.690 56.100 0.012 0.000 0.970 318 R CB -0.550 29.774 30.300 0.041 0.000 0.864 318 R HN 0.707 nan 8.270 nan 0.000 0.440 319 Y N 2.658 122.948 120.300 -0.018 0.000 2.128 319 Y HA -0.242 4.313 4.550 0.007 0.000 0.284 319 Y C 2.170 178.062 175.900 -0.013 0.000 1.154 319 Y CA 1.786 59.885 58.100 -0.002 0.000 1.149 319 Y CB -0.280 38.155 38.460 -0.042 0.000 0.976 319 Y HN 0.027 nan 8.280 nan 0.000 0.505 320 L N -0.268 121.006 121.223 0.085 0.000 2.131 320 L HA -0.162 4.182 4.340 0.006 0.000 0.210 320 L C 1.942 178.756 176.870 -0.094 0.000 1.092 320 L CA 1.978 56.813 54.840 -0.007 0.000 0.759 320 L CB -0.934 41.171 42.059 0.077 0.000 0.903 320 L HN 0.245 nan 8.230 nan 0.000 0.435 321 K N 0.576 120.896 120.400 -0.134 0.000 2.026 321 K HA -0.121 4.202 4.320 0.006 0.000 0.208 321 K C 1.902 178.478 176.600 -0.041 0.000 1.048 321 K CA 1.563 57.775 56.287 -0.124 0.000 0.929 321 K CB -0.228 32.154 32.500 -0.197 0.000 0.713 321 K HN 0.439 nan 8.250 nan 0.000 0.439 322 N N 0.896 119.538 118.700 -0.097 0.000 2.289 322 N HA -0.135 4.608 4.740 0.006 0.000 0.184 322 N C 1.366 176.792 175.510 -0.141 0.000 1.016 322 N CA 0.995 53.984 53.050 -0.101 0.000 0.872 322 N CB -0.040 38.383 38.487 -0.107 0.000 0.973 322 N HN 0.173 nan 8.380 nan 0.000 0.433 323 R N 0.664 121.031 120.500 -0.222 0.000 2.317 323 R HA 0.135 4.479 4.340 0.006 0.000 0.208 323 R C -0.102 176.160 176.300 -0.064 0.000 0.914 323 R CA 0.003 55.991 56.100 -0.188 0.000 1.060 323 R CB 0.208 30.318 30.300 -0.317 0.000 1.015 323 R HN 0.239 nan 8.270 nan 0.000 0.498 324 Q N 0.476 120.274 119.800 -0.003 0.000 2.475 324 Q HA -0.191 4.153 4.340 0.006 0.000 0.280 324 Q C -0.549 175.504 176.000 0.088 0.000 1.234 324 Q CA 0.411 56.257 55.803 0.072 0.000 0.873 324 Q CB -1.704 27.053 28.738 0.032 0.000 1.256 324 Q HN 0.367 nan 8.270 nan 0.000 0.475 325 L N -1.022 120.259 121.223 0.096 0.000 2.476 325 L HA 0.263 4.607 4.340 0.006 0.000 0.255 325 L C 1.697 178.671 176.870 0.174 0.000 1.218 325 L CA 0.534 55.435 54.840 0.102 0.000 0.819 325 L CB 0.070 42.179 42.059 0.084 0.000 1.119 325 L HN 0.302 nan 8.230 nan 0.000 0.485 326 A N 0.404 123.298 122.820 0.123 0.000 2.066 326 A HA 0.347 4.671 4.320 0.006 0.000 0.218 326 A C 0.921 178.611 177.584 0.178 0.000 1.157 326 A CA 1.267 53.370 52.037 0.110 0.000 0.670 326 A CB -0.308 18.721 19.000 0.049 0.000 0.804 326 A HN 0.986 nan 8.150 nan 0.000 0.453 327 G N -2.854 106.040 108.800 0.156 0.000 2.367 327 G HA2 0.573 4.537 3.960 0.006 0.000 0.272 327 G HA3 0.573 4.537 3.960 0.006 0.000 0.272 327 G C -0.980 173.955 174.900 0.059 0.000 1.271 327 G CA -0.076 45.097 45.100 0.122 0.000 0.893 327 G HN 1.180 nan 8.290 nan 0.000 0.485 328 A N -0.415 122.428 122.820 0.040 0.000 2.384 328 A HA 0.878 5.202 4.320 0.006 0.000 0.312 328 A C -0.290 177.341 177.584 0.077 0.000 1.113 328 A CA -0.493 51.583 52.037 0.065 0.000 0.779 328 A CB 1.898 20.929 19.000 0.052 0.000 1.307 328 A HN 1.456 nan 8.150 nan 0.000 0.436 329 M N 2.210 121.902 119.600 0.154 0.000 2.465 329 M HA 0.609 5.093 4.480 0.006 0.000 0.316 329 M C -2.107 174.367 176.300 0.291 0.000 1.121 329 M CA -0.541 54.898 55.300 0.232 0.000 0.934 329 M CB 1.641 34.446 32.600 0.341 0.000 1.692 329 M HN 0.387 nan 8.290 nan 0.000 0.444 330 V N 5.291 125.383 119.914 0.298 0.000 2.378 330 V HA 0.332 4.456 4.120 0.006 0.000 0.288 330 V C -0.936 175.380 176.094 0.369 0.000 1.016 330 V CA -0.628 61.834 62.300 0.270 0.000 0.840 330 V CB 1.772 33.684 31.823 0.149 0.000 0.994 330 V HN 0.867 nan 8.190 nan 0.000 0.431 331 W N 6.763 128.181 121.300 0.197 0.000 2.367 331 W HA 0.598 5.261 4.660 0.006 0.000 0.329 331 W C 0.219 176.819 176.519 0.136 0.000 1.066 331 W CA -0.013 57.428 57.345 0.161 0.000 1.435 331 W CB 0.848 30.363 29.460 0.092 0.000 1.296 331 W HN 0.947 nan 8.180 nan 0.000 0.401 332 A N 5.699 128.247 122.820 -0.454 0.000 2.225 332 A HA -0.241 4.083 4.320 0.006 0.000 0.254 332 A C 0.677 178.149 177.584 -0.186 0.000 1.329 332 A CA 0.269 51.943 52.037 -0.604 0.000 0.692 332 A CB -1.595 16.790 19.000 -1.026 0.000 1.195 332 A HN 0.829 nan 8.150 nan 0.000 0.297 333 L N 0.544 121.719 121.223 -0.079 0.000 2.123 333 L HA -0.334 4.010 4.340 0.006 0.000 0.217 333 L C 2.226 179.194 176.870 0.163 0.000 1.081 333 L CA 2.639 57.558 54.840 0.131 0.000 0.772 333 L CB -0.493 41.634 42.059 0.112 0.000 0.890 333 L HN 1.025 nan 8.230 nan 0.000 0.437 334 D N -1.105 119.232 120.400 -0.106 0.000 2.363 334 D HA -0.096 4.548 4.640 0.006 0.000 0.220 334 D C 1.888 178.248 176.300 0.099 0.000 0.994 334 D CA 0.553 54.424 54.000 -0.214 0.000 0.890 334 D CB -0.061 40.454 40.800 -0.474 0.000 0.906 334 D HN 0.350 nan 8.370 nan 0.000 0.530 335 L N -0.537 120.746 121.223 0.101 0.000 2.556 335 L HA 0.177 4.521 4.340 0.006 0.000 0.226 335 L C 1.000 178.034 176.870 0.274 0.000 1.089 335 L CA -0.207 54.721 54.840 0.146 0.000 0.864 335 L CB 0.016 42.113 42.059 0.064 0.000 1.067 335 L HN 0.052 nan 8.230 nan 0.000 0.477 336 D N 0.545 121.144 120.400 0.331 0.000 2.384 336 D HA -0.068 4.575 4.640 0.006 0.000 0.244 336 D C -0.192 176.352 176.300 0.407 0.000 1.251 336 D CA -0.038 54.184 54.000 0.371 0.000 0.961 336 D CB 0.845 41.879 40.800 0.390 0.000 1.116 336 D HN -0.132 nan 8.370 nan 0.000 0.484 337 D N 0.840 121.421 120.400 0.302 0.000 2.600 337 D HA -0.019 4.625 4.640 0.006 0.000 0.226 337 D C 1.053 177.186 176.300 -0.279 0.000 1.119 337 D CA -0.304 53.730 54.000 0.057 0.000 1.051 337 D CB -0.998 39.878 40.800 0.128 0.000 1.106 337 D HN 0.328 nan 8.370 nan 0.000 0.491 338 F N 0.871 120.572 119.950 -0.416 0.000 2.293 338 F HA 0.032 4.563 4.527 0.006 0.000 0.300 338 F C 1.785 177.238 175.800 -0.579 0.000 1.086 338 F CA 0.537 57.973 58.000 -0.941 0.000 1.375 338 F CB -0.395 38.272 39.000 -0.556 0.000 1.045 338 F HN 0.049 nan 8.300 nan 0.000 0.516 339 R N 0.586 120.513 120.500 -0.954 0.000 2.200 339 R HA 0.180 4.524 4.340 0.006 0.000 0.208 339 R C 1.724 177.836 176.300 -0.313 0.000 1.033 339 R CA 0.665 56.446 56.100 -0.531 0.000 1.000 339 R CB -0.561 29.395 30.300 -0.574 0.000 0.906 339 R HN 0.565 nan 8.270 nan 0.000 0.462 340 G N 0.984 109.616 108.800 -0.281 0.000 2.160 340 G HA2 -0.294 3.670 3.960 0.006 0.000 0.251 340 G HA3 -0.294 3.670 3.960 0.006 0.000 0.251 340 G C 0.648 175.480 174.900 -0.113 0.000 1.008 340 G CA 0.894 45.912 45.100 -0.137 0.000 0.724 340 G HN 0.482 nan 8.290 nan 0.000 0.514 341 T N -3.835 110.620 114.554 -0.165 0.000 3.084 341 T HA 0.538 4.892 4.350 0.006 0.000 0.270 341 T C 1.446 175.939 174.700 -0.344 0.000 1.008 341 T CA 0.573 62.519 62.100 -0.257 0.000 0.900 341 T CB -0.035 68.607 68.868 -0.378 0.000 1.084 341 T HN 0.157 nan 8.240 nan 0.000 0.538 342 F N 1.166 121.018 119.950 -0.164 0.000 2.602 342 F HA 0.406 4.936 4.527 0.006 0.000 0.284 342 F C 1.112 176.860 175.800 -0.087 0.000 1.111 342 F CA -0.929 57.003 58.000 -0.113 0.000 1.405 342 F CB 0.293 39.236 39.000 -0.096 0.000 1.121 342 F HN 0.171 nan 8.300 nan 0.000 0.603 343 c N 1.661 120.328 118.600 0.112 0.000 2.225 343 c HA 0.575 5.149 4.570 0.006 0.000 0.328 343 c C 1.815 175.928 174.090 0.038 0.000 1.187 343 c CA -0.880 55.478 56.329 0.048 0.000 1.665 343 c CB -0.411 42.135 42.510 0.061 0.000 2.253 343 c HN 0.797 nan 8.230 nan 0.000 0.497 344 G N 4.013 112.826 108.800 0.020 0.000 3.869 344 G HA2 -0.308 3.656 3.960 0.006 0.000 0.260 344 G HA3 -0.308 3.656 3.960 0.006 0.000 0.260 344 G C 0.671 175.579 174.900 0.014 0.000 0.870 344 G CA 1.180 46.287 45.100 0.011 0.000 0.731 344 G HN 1.024 nan 8.290 nan 0.000 1.403 345 Q N 1.193 121.010 119.800 0.029 0.000 2.804 345 Q HA -0.152 4.192 4.340 0.006 0.000 0.397 345 Q C -0.849 175.163 176.000 0.021 0.000 1.225 345 Q CA 1.189 57.010 55.803 0.030 0.000 1.129 345 Q CB -0.179 28.589 28.738 0.050 0.000 1.182 345 Q HN 0.497 nan 8.270 nan 0.000 0.478 346 N N 3.241 121.949 118.700 0.013 0.000 2.868 346 N HA 0.398 5.142 4.740 0.006 0.000 0.252 346 N C -0.950 174.571 175.510 0.018 0.000 1.130 346 N CA -0.048 53.003 53.050 0.002 0.000 1.026 346 N CB 0.308 38.791 38.487 -0.007 0.000 1.335 346 N HN 0.509 nan 8.380 nan 0.000 0.516 347 L N 0.178 121.416 121.223 0.025 0.000 2.493 347 L HA 0.370 4.714 4.340 0.006 0.000 0.265 347 L C -0.394 176.501 176.870 0.042 0.000 0.954 347 L CA -0.511 54.359 54.840 0.050 0.000 0.844 347 L CB 2.195 44.298 42.059 0.073 0.000 1.302 347 L HN 0.156 nan 8.230 nan 0.000 0.405 348 T N 3.339 117.930 114.554 0.061 0.000 2.869 348 T HA 0.391 4.745 4.350 0.006 0.000 0.295 348 T C -0.077 174.721 174.700 0.164 0.000 0.987 348 T CA 0.332 62.440 62.100 0.013 0.000 1.109 348 T CB -0.040 68.877 68.868 0.082 0.000 0.932 348 T HN 0.420 nan 8.240 nan 0.000 0.518 349 F N 4.406 124.429 119.950 0.123 0.000 2.905 349 F HA -0.130 4.401 4.527 0.007 0.000 0.291 349 F C -1.401 174.461 175.800 0.103 0.000 1.002 349 F CA 0.108 58.186 58.000 0.130 0.000 0.978 349 F CB -1.463 37.604 39.000 0.112 0.000 1.036 349 F HN 0.552 nan 8.300 nan 0.000 0.820 350 P HA -0.188 nan 4.420 nan 0.000 0.215 350 P C 1.810 179.171 177.300 0.102 0.000 1.153 350 P CA 1.306 64.508 63.100 0.170 0.000 0.853 350 P CB 0.355 32.182 31.700 0.212 0.000 0.788 351 L N -0.189 121.059 121.223 0.041 0.000 2.005 351 L HA -0.069 4.274 4.340 0.006 0.000 0.207 351 L C 2.675 179.565 176.870 0.033 0.000 1.072 351 L CA 2.156 56.964 54.840 -0.054 0.000 0.744 351 L CB -2.076 39.863 42.059 -0.200 0.000 0.895 351 L HN -0.028 nan 8.230 nan 0.000 0.433 352 T N -1.216 113.400 114.554 0.104 0.000 2.720 352 T HA -0.166 4.188 4.350 0.006 0.000 0.268 352 T C 2.084 176.824 174.700 0.067 0.000 1.037 352 T CA 1.621 63.772 62.100 0.084 0.000 1.144 352 T CB -0.246 68.672 68.868 0.084 0.000 0.864 352 T HN 0.252 nan 8.240 nan 0.000 0.444 353 S N 1.345 117.110 115.700 0.108 0.000 2.368 353 S HA -0.017 4.457 4.470 0.006 0.000 0.225 353 S C 2.600 177.235 174.600 0.059 0.000 1.030 353 S CA 0.906 59.160 58.200 0.089 0.000 0.999 353 S CB -0.553 62.723 63.200 0.126 0.000 0.844 353 S HN 0.603 nan 8.310 nan 0.000 0.459 354 A N 1.067 123.918 122.820 0.051 0.000 1.940 354 A HA -0.057 4.267 4.320 0.006 0.000 0.219 354 A C 2.312 179.906 177.584 0.017 0.000 1.176 354 A CA 1.484 53.539 52.037 0.031 0.000 0.631 354 A CB -0.801 18.211 19.000 0.020 0.000 0.814 354 A HN 0.354 nan 8.150 nan 0.000 0.446 355 V N 0.138 120.062 119.914 0.016 0.000 2.307 355 V HA -0.241 3.883 4.120 0.006 0.000 0.245 355 V C 2.515 178.610 176.094 0.001 0.000 1.045 355 V CA 2.249 64.552 62.300 0.005 0.000 1.024 355 V CB -0.633 31.198 31.823 0.013 0.000 0.651 355 V HN 0.672 nan 8.190 nan 0.000 0.449 356 K N -0.015 120.395 120.400 0.016 0.000 2.032 356 K HA -0.268 4.056 4.320 0.006 0.000 0.209 356 K C 1.872 178.484 176.600 0.020 0.000 1.048 356 K CA 2.143 58.443 56.287 0.021 0.000 0.927 356 K CB -0.294 32.224 32.500 0.030 0.000 0.712 356 K HN 0.450 nan 8.250 nan 0.000 0.441 357 D N 0.299 120.713 120.400 0.022 0.000 2.104 357 D HA -0.153 4.491 4.640 0.006 0.000 0.194 357 D C 1.995 178.301 176.300 0.009 0.000 0.994 357 D CA 1.165 55.178 54.000 0.021 0.000 0.830 357 D CB -0.309 40.505 40.800 0.024 0.000 0.959 357 D HN 0.052 nan 8.370 nan 0.000 0.452 358 V N 0.836 120.747 119.914 -0.005 0.000 2.343 358 V HA -0.217 3.907 4.120 0.006 0.000 0.247 358 V C 2.474 178.535 176.094 -0.056 0.000 1.051 358 V CA 1.048 63.333 62.300 -0.026 0.000 1.036 358 V CB -0.348 31.454 31.823 -0.036 0.000 0.654 358 V HN 0.128 nan 8.190 nan 0.000 0.451 359 L N 0.471 121.650 121.223 -0.072 0.000 2.083 359 L HA -0.082 4.262 4.340 0.006 0.000 0.209 359 L C 2.586 179.476 176.870 0.034 0.000 1.083 359 L CA 2.165 56.939 54.840 -0.110 0.000 0.752 359 L CB -1.343 40.672 42.059 -0.074 0.000 0.899 359 L HN 0.303 nan 8.230 nan 0.000 0.433 360 A N -0.985 121.863 122.820 0.046 0.000 2.024 360 A HA -0.154 4.170 4.320 0.006 0.000 0.220 360 A C 1.620 179.245 177.584 0.068 0.000 1.164 360 A CA 0.709 52.787 52.037 0.068 0.000 0.643 360 A CB -0.456 18.572 19.000 0.047 0.000 0.806 360 A HN 0.302 nan 8.150 nan 0.000 0.451 361 R N -0.849 119.679 120.500 0.047 0.000 2.707 361 R HA 0.465 4.809 4.340 0.006 0.000 0.270 361 R C 0.920 177.267 176.300 0.079 0.000 1.083 361 R CA 0.069 56.198 56.100 0.047 0.000 1.182 361 R CB 0.322 30.637 30.300 0.025 0.000 1.084 361 R HN 0.396 nan 8.270 nan 0.000 0.528 362 A N 0.000 122.862 122.820 0.070 0.000 2.254 362 A HA 0.000 4.324 4.320 0.006 0.000 0.244 362 A CA 0.000 52.090 52.037 0.087 0.000 0.836 362 A CB 0.000 19.033 19.000 0.055 0.000 0.831 362 A HN 0.000 nan 8.150 nan 0.000 0.486