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 1bzc_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE DMRKFRMGLI QTAEQLRFSY LAVIEGAKFI MGDSSVQDQW KELSHED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.663 176.600 0.105 0.000 1.382 2 E CA 0.000 56.441 56.400 0.068 0.000 0.976 2 E CB 0.000 29.737 29.700 0.062 0.000 0.812 3 M N 1.957 121.617 119.600 0.099 0.000 2.066 3 M HA -0.151 4.330 4.480 0.001 0.000 0.259 3 M C 1.874 178.324 176.300 0.249 0.000 1.074 3 M CA 2.031 57.419 55.300 0.145 0.000 1.114 3 M CB 0.088 32.715 32.600 0.044 0.000 1.306 3 M HN 0.650 nan 8.290 nan 0.000 0.411 4 E N 0.078 120.379 120.200 0.169 0.000 2.118 4 E HA -0.264 4.087 4.350 0.001 0.000 0.195 4 E C 2.043 178.781 176.600 0.230 0.000 0.992 4 E CA 1.334 57.843 56.400 0.182 0.000 0.804 4 E CB -0.071 29.681 29.700 0.087 0.000 0.741 4 E HN 0.392 nan 8.360 nan 0.000 0.458 5 K N 1.002 121.502 120.400 0.167 0.000 2.002 5 K HA -0.247 4.074 4.320 0.001 0.000 0.209 5 K C 2.071 178.757 176.600 0.142 0.000 1.048 5 K CA 1.731 58.097 56.287 0.132 0.000 0.930 5 K CB -0.187 32.366 32.500 0.088 0.000 0.714 5 K HN 0.126 nan 8.250 nan 0.000 0.438 6 E N -0.322 119.980 120.200 0.170 0.000 2.085 6 E HA -0.223 4.128 4.350 0.001 0.000 0.194 6 E C 2.004 178.665 176.600 0.101 0.000 0.994 6 E CA 1.281 57.761 56.400 0.133 0.000 0.801 6 E CB -0.289 29.543 29.700 0.222 0.000 0.743 6 E HN 0.359 nan 8.360 nan 0.000 0.453 7 F N 1.894 121.933 119.950 0.149 0.000 2.095 7 F HA -0.231 4.297 4.527 0.001 0.000 0.298 7 F C 2.233 178.094 175.800 0.101 0.000 1.104 7 F CA 1.795 59.898 58.000 0.173 0.000 1.232 7 F CB -0.033 39.150 39.000 0.305 0.000 0.987 7 F HN 0.010 nan 8.300 nan 0.000 0.475 8 E N 0.090 120.448 120.200 0.263 0.000 2.110 8 E HA -0.267 4.084 4.350 0.001 0.000 0.193 8 E C 2.083 178.653 176.600 -0.051 0.000 0.988 8 E CA 1.340 57.814 56.400 0.124 0.000 0.804 8 E CB -0.608 29.191 29.700 0.165 0.000 0.745 8 E HN 0.522 nan 8.360 nan 0.000 0.458 9 Q N 0.878 120.638 119.800 -0.068 0.000 2.061 9 Q HA -0.110 4.231 4.340 0.001 0.000 0.204 9 Q C 2.111 177.955 176.000 -0.261 0.000 0.984 9 Q CA 1.459 57.186 55.803 -0.126 0.000 0.846 9 Q CB -0.278 28.402 28.738 -0.097 0.000 0.902 9 Q HN 0.306 nan 8.270 nan 0.000 0.421 10 I N 0.035 120.332 120.570 -0.455 0.000 2.353 10 I HA -0.182 3.989 4.170 0.001 0.000 0.248 10 I C 1.726 177.399 176.117 -0.740 0.000 1.119 10 I CA 1.132 61.952 61.300 -0.801 0.000 1.417 10 I CB -0.312 36.765 38.000 -1.539 0.000 1.078 10 I HN 0.236 nan 8.210 nan 0.000 0.421 11 D N 1.146 121.247 120.400 -0.498 0.000 2.097 11 D HA -0.198 4.442 4.640 0.001 0.000 0.195 11 D C 2.215 178.440 176.300 -0.124 0.000 0.989 11 D CA 1.124 55.014 54.000 -0.183 0.000 0.827 11 D CB -0.003 40.690 40.800 -0.180 0.000 0.966 11 D HN -0.028 nan 8.370 nan 0.000 0.456 12 K N 0.377 120.703 120.400 -0.124 0.000 2.032 12 K HA -0.098 4.222 4.320 0.001 0.000 0.209 12 K C 1.864 178.412 176.600 -0.087 0.000 1.048 12 K CA 1.615 57.857 56.287 -0.075 0.000 0.927 12 K CB -0.355 32.109 32.500 -0.059 0.000 0.712 12 K HN 0.226 nan 8.250 nan 0.000 0.441 13 S N -0.815 114.804 115.700 -0.134 0.000 2.562 13 S HA 0.116 4.586 4.470 0.001 0.000 0.221 13 S C 1.084 175.608 174.600 -0.127 0.000 0.975 13 S CA 0.491 58.617 58.200 -0.123 0.000 0.918 13 S CB -0.094 63.023 63.200 -0.139 0.000 0.772 13 S HN 0.465 nan 8.310 nan 0.000 0.531 14 G N 1.252 109.962 108.800 -0.150 0.000 2.333 14 G HA2 -0.238 3.722 3.960 0.001 0.000 0.296 14 G HA3 -0.238 3.722 3.960 0.001 0.000 0.296 14 G C 0.300 175.116 174.900 -0.139 0.000 1.059 14 G CA 0.321 45.362 45.100 -0.100 0.000 1.050 14 G HN 0.546 nan 8.290 nan 0.000 0.508 15 S N -1.385 114.128 115.700 -0.312 0.000 2.572 15 S HA 0.208 4.678 4.470 0.001 0.000 0.228 15 S C 1.666 176.093 174.600 -0.289 0.000 0.963 15 S CA 0.189 58.221 58.200 -0.280 0.000 0.939 15 S CB -0.092 62.921 63.200 -0.311 0.000 0.804 15 S HN 0.620 nan 8.310 nan 0.000 0.480 16 W N 2.398 123.637 121.300 -0.102 0.000 2.318 16 W HA -0.238 4.423 4.660 0.001 0.000 0.313 16 W C 2.618 179.137 176.519 -0.000 0.000 1.221 16 W CA 1.131 58.421 57.345 -0.091 0.000 1.266 16 W CB -0.391 28.993 29.460 -0.127 0.000 1.150 16 W HN 0.360 nan 8.180 nan 0.000 0.496 17 A N 0.283 123.236 122.820 0.221 0.000 1.933 17 A HA -0.085 4.235 4.320 0.001 0.000 0.218 17 A C 2.020 179.692 177.584 0.147 0.000 1.175 17 A CA 2.311 54.467 52.037 0.199 0.000 0.628 17 A CB -1.263 17.816 19.000 0.131 0.000 0.814 17 A HN 0.226 nan 8.150 nan 0.000 0.444 18 A N 0.076 122.933 122.820 0.062 0.000 1.873 18 A HA -0.038 4.282 4.320 0.001 0.000 0.215 18 A C 2.022 179.612 177.584 0.010 0.000 1.186 18 A CA 1.556 53.603 52.037 0.017 0.000 0.616 18 A CB -0.503 18.482 19.000 -0.025 0.000 0.823 18 A HN 0.384 nan 8.150 nan 0.000 0.442 19 I N -1.304 119.267 120.570 0.002 0.000 2.163 19 I HA -0.241 3.930 4.170 0.001 0.000 0.243 19 I C 2.430 178.614 176.117 0.111 0.000 1.085 19 I CA 1.719 63.029 61.300 0.017 0.000 1.347 19 I CB -1.517 36.448 38.000 -0.058 0.000 1.044 19 I HN 0.559 nan 8.210 nan 0.000 0.408 20 Y N 2.259 122.594 120.300 0.058 0.000 2.114 20 Y HA -0.257 4.294 4.550 0.001 0.000 0.284 20 Y C 2.730 178.605 175.900 -0.042 0.000 1.143 20 Y CA 1.731 59.865 58.100 0.057 0.000 1.135 20 Y CB -0.534 37.978 38.460 0.086 0.000 0.980 20 Y HN 0.195 nan 8.280 nan 0.000 0.499 21 Q N 0.201 119.853 119.800 -0.247 0.000 2.170 21 Q HA -0.186 4.155 4.340 0.001 0.000 0.203 21 Q C 1.763 177.412 176.000 -0.586 0.000 0.976 21 Q CA 1.704 57.197 55.803 -0.516 0.000 0.858 21 Q CB -0.438 28.139 28.738 -0.268 0.000 0.907 21 Q HN 0.597 nan 8.270 nan 0.000 0.433 22 D N 0.320 120.586 120.400 -0.223 0.000 2.178 22 D HA -0.080 4.560 4.640 0.001 0.000 0.201 22 D C 1.957 178.190 176.300 -0.112 0.000 0.980 22 D CA 0.643 54.590 54.000 -0.089 0.000 0.842 22 D CB -0.124 40.670 40.800 -0.009 0.000 0.948 22 D HN 0.278 nan 8.370 nan 0.000 0.472 23 I N 0.636 121.120 120.570 -0.145 0.000 2.252 23 I HA -0.194 3.976 4.170 0.001 0.000 0.245 23 I C 2.460 178.479 176.117 -0.164 0.000 1.102 23 I CA 0.819 62.062 61.300 -0.095 0.000 1.385 23 I CB -0.089 37.900 38.000 -0.019 0.000 1.064 23 I HN -0.090 nan 8.210 nan 0.000 0.414 24 R N 0.108 120.389 120.500 -0.366 0.000 2.096 24 R HA -0.160 4.181 4.340 0.001 0.000 0.235 24 R C 2.004 178.210 176.300 -0.157 0.000 1.127 24 R CA 1.452 57.353 56.100 -0.331 0.000 0.968 24 R CB -0.658 29.327 30.300 -0.526 0.000 0.861 24 R HN 0.565 nan 8.270 nan 0.000 0.440 25 H N -0.330 118.684 119.070 -0.095 0.000 2.546 25 H HA 0.011 4.567 4.556 0.001 0.000 0.277 25 H C 1.234 176.531 175.328 -0.052 0.000 1.004 25 H CA 0.458 56.467 56.048 -0.064 0.000 1.231 25 H CB 0.291 30.018 29.762 -0.058 0.000 1.382 25 H HN 0.346 nan 8.280 nan 0.000 0.580 26 E N 0.628 120.853 120.200 0.042 0.000 2.431 26 E HA 0.189 4.540 4.350 0.001 0.000 0.200 26 E C 0.719 177.315 176.600 -0.006 0.000 0.995 26 E CA -0.151 56.258 56.400 0.015 0.000 0.915 26 E CB 0.616 30.324 29.700 0.014 0.000 0.930 26 E HN 0.297 nan 8.360 nan 0.000 0.496 27 A N 1.851 124.668 122.820 -0.005 0.000 2.587 27 A HA 0.026 4.347 4.320 0.001 0.000 0.235 27 A C 0.556 178.114 177.584 -0.042 0.000 1.044 27 A CA 0.120 52.160 52.037 0.005 0.000 0.754 27 A CB 0.133 19.149 19.000 0.028 0.000 0.968 27 A HN 0.078 nan 8.150 nan 0.000 0.509 28 S N 0.638 116.295 115.700 -0.073 0.000 2.580 28 S HA 0.267 4.737 4.470 0.001 0.000 0.261 28 S C 0.037 174.404 174.600 -0.389 0.000 1.366 28 S CA 0.589 58.605 58.200 -0.307 0.000 0.996 28 S CB 0.369 63.373 63.200 -0.327 0.000 0.902 28 S HN 0.838 nan 8.310 nan 0.000 0.566 29 D N -0.052 119.851 120.400 -0.829 0.000 2.613 29 D HA 0.498 5.139 4.640 0.001 0.000 0.230 29 D C -1.668 174.056 176.300 -0.960 0.000 1.365 29 D CA -0.308 53.329 54.000 -0.604 0.000 0.976 29 D CB 0.318 40.951 40.800 -0.277 0.000 1.415 29 D HN 0.188 nan 8.370 nan 0.000 0.589 30 F N 2.933 122.528 119.950 -0.592 0.000 2.593 30 F HA 0.615 5.142 4.527 0.001 0.000 0.320 30 F C -1.782 173.959 175.800 -0.099 0.000 1.060 30 F CA -1.919 55.806 58.000 -0.458 0.000 0.940 30 F CB 1.507 40.084 39.000 -0.706 0.000 1.268 30 F HN 0.080 nan 8.300 nan 0.000 0.475 31 P HA 0.121 nan 4.420 nan 0.000 0.272 31 P C -0.693 176.788 177.300 0.302 0.000 1.223 31 P CA -0.195 63.033 63.100 0.213 0.000 0.784 31 P CB 0.913 32.697 31.700 0.139 0.000 0.923 32 C N 2.423 121.870 119.300 0.245 0.000 2.975 32 C HA 0.289 4.750 4.460 0.001 0.000 0.234 32 C C 2.133 177.193 174.990 0.117 0.000 1.666 32 C CA -0.440 58.709 59.018 0.219 0.000 1.534 32 C CB -1.432 26.434 27.740 0.210 0.000 2.642 32 C HN 0.741 nan 8.230 nan 0.000 0.516 33 R N 1.049 121.609 120.500 0.100 0.000 2.083 33 R HA -0.122 4.219 4.340 0.001 0.000 0.237 33 R C 1.707 178.008 176.300 0.002 0.000 1.137 33 R CA 1.916 58.045 56.100 0.048 0.000 0.951 33 R CB -0.098 30.232 30.300 0.051 0.000 0.851 33 R HN 0.480 nan 8.270 nan 0.000 0.434 34 V N 0.948 120.869 119.914 0.012 0.000 2.407 34 V HA -0.189 3.931 4.120 0.001 0.000 0.248 34 V C 2.500 178.429 176.094 -0.275 0.000 1.055 34 V CA 1.766 64.031 62.300 -0.058 0.000 1.049 34 V CB -0.784 31.069 31.823 0.050 0.000 0.662 34 V HN 0.502 nan 8.190 nan 0.000 0.455 35 A N -0.608 122.086 122.820 -0.210 0.000 2.019 35 A HA -0.142 4.179 4.320 0.001 0.000 0.219 35 A C 2.071 179.483 177.584 -0.287 0.000 1.164 35 A CA 1.336 53.142 52.037 -0.385 0.000 0.644 35 A CB -0.242 18.772 19.000 0.024 0.000 0.805 35 A HN 0.392 nan 8.150 nan 0.000 0.449 36 K N -0.310 120.003 120.400 -0.144 0.000 2.374 36 K HA 0.304 4.624 4.320 0.001 0.000 0.196 36 K C -0.008 176.536 176.600 -0.093 0.000 1.023 36 K CA -0.102 56.132 56.287 -0.088 0.000 1.103 36 K CB -0.208 32.277 32.500 -0.024 0.000 0.848 36 K HN 0.454 nan 8.250 nan 0.000 0.528 37 L N 3.221 124.362 121.223 -0.136 0.000 2.453 37 L HA 0.023 4.364 4.340 0.001 0.000 0.272 37 L C -0.843 175.970 176.870 -0.094 0.000 1.182 37 L CA -1.107 53.673 54.840 -0.101 0.000 0.858 37 L CB 0.318 42.311 42.059 -0.111 0.000 1.120 37 L HN -0.079 nan 8.230 nan 0.000 0.474 38 P HA -0.226 nan 4.420 nan 0.000 0.218 38 P C 0.865 178.140 177.300 -0.041 0.000 1.146 38 P CA 1.478 64.554 63.100 -0.040 0.000 0.820 38 P CB 0.015 31.702 31.700 -0.023 0.000 0.778 39 K N -1.348 119.022 120.400 -0.049 0.000 2.432 39 K HA 0.049 4.370 4.320 0.001 0.000 0.196 39 K C 1.209 177.782 176.600 -0.045 0.000 1.038 39 K CA 0.647 56.914 56.287 -0.034 0.000 0.986 39 K CB -0.383 32.104 32.500 -0.022 0.000 0.782 39 K HN -0.016 nan 8.250 nan 0.000 0.485 40 N N 1.218 119.852 118.700 -0.111 0.000 2.205 40 N HA 0.024 4.764 4.740 0.001 0.000 0.201 40 N C 0.803 176.260 175.510 -0.087 0.000 1.128 40 N CA 0.128 53.086 53.050 -0.154 0.000 0.867 40 N CB 0.590 38.747 38.487 -0.551 0.000 0.996 40 N HN 0.272 nan 8.380 nan 0.000 0.503 41 K N 1.884 122.249 120.400 -0.058 0.000 2.044 41 K HA -0.139 4.182 4.320 0.001 0.000 0.210 41 K C 1.257 177.861 176.600 0.007 0.000 1.049 41 K CA 1.612 57.884 56.287 -0.024 0.000 0.927 41 K CB -0.082 32.409 32.500 -0.016 0.000 0.713 41 K HN 0.419 nan 8.250 nan 0.000 0.443 42 N N -0.615 118.097 118.700 0.020 0.000 2.521 42 N HA -0.081 4.660 4.740 0.001 0.000 0.188 42 N C 0.989 176.534 175.510 0.057 0.000 1.146 42 N CA 0.016 53.085 53.050 0.031 0.000 0.893 42 N CB 0.147 38.653 38.487 0.032 0.000 0.975 42 N HN 0.120 nan 8.380 nan 0.000 0.451 43 R N -0.415 120.144 120.500 0.099 0.000 2.362 43 R HA 0.199 4.540 4.340 0.001 0.000 0.227 43 R C -0.482 175.908 176.300 0.150 0.000 0.905 43 R CA -0.182 56.017 56.100 0.165 0.000 1.067 43 R CB 0.221 30.705 30.300 0.307 0.000 1.078 43 R HN 0.215 nan 8.270 nan 0.000 0.516 44 N N 0.973 119.730 118.700 0.094 0.000 2.392 44 N HA 0.123 4.864 4.740 0.001 0.000 0.283 44 N C 0.201 175.674 175.510 -0.062 0.000 1.003 44 N CA -0.168 52.913 53.050 0.052 0.000 0.892 44 N CB 2.087 40.618 38.487 0.074 0.000 1.193 44 N HN 0.023 nan 8.380 nan 0.000 0.487 45 R N 1.934 122.325 120.500 -0.183 0.000 2.075 45 R HA 0.032 4.373 4.340 0.001 0.000 0.226 45 R C -0.381 175.579 176.300 -0.567 0.000 1.114 45 R CA 1.266 57.094 56.100 -0.454 0.000 0.972 45 R CB 0.221 30.104 30.300 -0.695 0.000 0.869 45 R HN 0.466 nan 8.270 nan 0.000 0.437 46 Y N -0.587 119.730 120.300 0.028 0.000 2.409 46 Y HA 0.381 4.931 4.550 0.001 0.000 0.343 46 Y C 0.759 176.680 175.900 0.034 0.000 0.973 46 Y CA -1.184 56.935 58.100 0.032 0.000 1.064 46 Y CB 1.666 40.147 38.460 0.034 0.000 1.207 46 Y HN -0.191 nan 8.280 nan 0.000 0.452 47 R N 0.632 121.250 120.500 0.197 0.000 2.096 47 R HA -0.132 4.209 4.340 0.001 0.000 0.235 47 R C 0.844 177.208 176.300 0.107 0.000 1.127 47 R CA 1.781 57.952 56.100 0.117 0.000 0.968 47 R CB 0.010 30.364 30.300 0.091 0.000 0.861 47 R HN 0.773 nan 8.270 nan 0.000 0.440 48 D N -0.402 120.069 120.400 0.119 0.000 2.340 48 D HA -0.021 4.620 4.640 0.001 0.000 0.220 48 D C -0.137 176.215 176.300 0.086 0.000 1.039 48 D CA 0.226 54.278 54.000 0.087 0.000 0.866 48 D CB 0.319 41.157 40.800 0.064 0.000 0.913 48 D HN -0.077 nan 8.370 nan 0.000 0.523 49 V N 0.892 120.878 119.914 0.119 0.000 2.325 49 V HA 0.401 4.521 4.120 0.001 0.000 0.280 49 V C -0.322 175.817 176.094 0.075 0.000 1.016 49 V CA -0.554 61.802 62.300 0.094 0.000 0.818 49 V CB 1.175 33.093 31.823 0.159 0.000 1.019 49 V HN 0.036 nan 8.190 nan 0.000 0.434 50 S N 6.069 121.784 115.700 0.025 0.000 2.599 50 S HA 0.714 5.184 4.470 0.001 0.000 0.287 50 S C -2.903 171.669 174.600 -0.046 0.000 1.105 50 S CA -1.165 57.062 58.200 0.045 0.000 0.899 50 S CB 2.898 66.147 63.200 0.082 0.000 1.100 50 S HN 0.565 nan 8.310 nan 0.000 0.482 51 P HA 0.417 nan 4.420 nan 0.000 0.288 51 P C -1.044 176.288 177.300 0.053 0.000 1.267 51 P CA -0.505 62.563 63.100 -0.053 0.000 0.815 51 P CB 0.319 32.022 31.700 0.004 0.000 0.989 52 F N 1.486 121.485 119.950 0.082 0.000 2.506 52 F HA 0.019 4.547 4.527 0.001 0.000 0.351 52 F C 1.908 177.734 175.800 0.044 0.000 1.136 52 F CA 0.277 58.341 58.000 0.107 0.000 1.298 52 F CB -0.356 38.728 39.000 0.140 0.000 1.145 52 F HN 0.309 nan 8.300 nan 0.000 0.593 53 D N 0.369 120.950 120.400 0.302 0.000 2.144 53 D HA -0.217 4.423 4.640 0.001 0.000 0.199 53 D C 2.024 178.402 176.300 0.130 0.000 0.984 53 D CA 2.002 56.113 54.000 0.184 0.000 0.834 53 D CB -0.436 40.461 40.800 0.161 0.000 0.955 53 D HN 0.804 nan 8.370 nan 0.000 0.465 54 H N -0.139 118.966 119.070 0.059 0.000 2.491 54 H HA 0.043 4.599 4.556 0.001 0.000 0.290 54 H C 1.416 176.773 175.328 0.049 0.000 1.050 54 H CA 1.746 57.782 56.048 -0.019 0.000 1.309 54 H CB -0.039 29.599 29.762 -0.207 0.000 1.392 54 H HN 0.051 nan 8.280 nan 0.000 0.554 55 S N 0.191 115.653 115.700 -0.397 0.000 2.701 55 S HA 0.141 4.612 4.470 0.001 0.000 0.242 55 S C 0.703 175.273 174.600 -0.049 0.000 1.025 55 S CA -0.794 57.286 58.200 -0.199 0.000 1.016 55 S CB -0.003 63.057 63.200 -0.232 0.000 0.977 55 S HN 0.603 nan 8.310 nan 0.000 0.546 56 R N 1.325 121.813 120.500 -0.020 0.000 2.643 56 R HA 0.329 4.669 4.340 0.001 0.000 0.270 56 R C -0.354 175.929 176.300 -0.029 0.000 1.061 56 R CA -0.504 55.588 56.100 -0.014 0.000 1.107 56 R CB 0.159 30.481 30.300 0.035 0.000 0.999 56 R HN 0.116 nan 8.270 nan 0.000 0.460 57 I N 2.564 123.090 120.570 -0.074 0.000 2.441 57 I HA 0.143 4.313 4.170 0.001 0.000 0.287 57 I C 0.467 176.532 176.117 -0.086 0.000 1.049 57 I CA -0.305 60.948 61.300 -0.079 0.000 1.381 57 I CB 1.063 38.990 38.000 -0.122 0.000 1.409 57 I HN 0.640 nan 8.210 nan 0.000 0.523 58 K N 6.542 126.926 120.400 -0.027 0.000 2.156 58 K HA 0.552 4.872 4.320 0.001 0.000 0.271 58 K C -0.654 175.943 176.600 -0.005 0.000 0.995 58 K CA -0.712 55.578 56.287 0.005 0.000 0.890 58 K CB 1.781 34.325 32.500 0.074 0.000 1.073 58 K HN 0.407 nan 8.250 nan 0.000 0.454 59 L N 3.119 124.320 121.223 -0.037 0.000 2.350 59 L HA 0.204 4.545 4.340 0.001 0.000 0.275 59 L C 0.648 177.571 176.870 0.087 0.000 1.099 59 L CA -0.427 54.371 54.840 -0.071 0.000 0.808 59 L CB 0.480 42.478 42.059 -0.101 0.000 1.149 59 L HN 0.665 nan 8.230 nan 0.000 0.442 60 H N 1.779 120.857 119.070 0.013 0.000 2.930 60 H HA 0.130 4.687 4.556 0.001 0.000 0.307 60 H C -0.386 174.958 175.328 0.026 0.000 1.247 60 H CA -0.391 55.672 56.048 0.025 0.000 1.181 60 H CB -0.037 29.752 29.762 0.044 0.000 1.390 60 H HN 0.545 nan 8.280 nan 0.000 0.549 61 Q N 0.423 120.292 119.800 0.114 0.000 2.226 61 Q HA 0.099 4.439 4.340 0.001 0.000 0.256 61 Q C 0.489 176.525 176.000 0.059 0.000 0.962 61 Q CA -0.767 55.078 55.803 0.070 0.000 0.887 61 Q CB 1.767 30.526 28.738 0.036 0.000 1.282 61 Q HN 0.406 nan 8.270 nan 0.000 0.449 62 E N 1.308 121.536 120.200 0.048 0.000 2.099 62 E HA -0.132 4.219 4.350 0.001 0.000 0.191 62 E C 1.303 177.922 176.600 0.032 0.000 0.962 62 E CA 0.994 57.417 56.400 0.038 0.000 0.826 62 E CB -0.063 29.656 29.700 0.033 0.000 0.788 62 E HN 0.752 nan 8.360 nan 0.000 0.461 63 D N 0.572 120.990 120.400 0.031 0.000 2.117 63 D HA -0.147 4.493 4.640 0.001 0.000 0.197 63 D C 0.456 176.770 176.300 0.025 0.000 0.987 63 D CA 0.936 54.952 54.000 0.027 0.000 0.829 63 D CB -0.076 40.742 40.800 0.029 0.000 0.961 63 D HN -0.039 nan 8.370 nan 0.000 0.460 64 N N 0.255 118.967 118.700 0.021 0.000 2.572 64 N HA 0.060 4.800 4.740 0.001 0.000 0.287 64 N C -1.320 174.188 175.510 -0.003 0.000 1.136 64 N CA -0.399 52.661 53.050 0.016 0.000 0.900 64 N CB 1.669 40.161 38.487 0.008 0.000 1.484 64 N HN -0.021 nan 8.380 nan 0.000 0.526 65 D N 1.497 121.914 120.400 0.029 0.000 2.325 65 D HA 0.001 4.641 4.640 0.001 0.000 0.225 65 D C -0.044 176.254 176.300 -0.002 0.000 1.096 65 D CA -0.015 53.994 54.000 0.015 0.000 0.844 65 D CB -0.433 40.398 40.800 0.051 0.000 0.925 65 D HN 0.375 nan 8.370 nan 0.000 0.513 66 Y N 0.933 121.166 120.300 -0.112 0.000 2.304 66 Y HA 0.478 5.028 4.550 0.001 0.000 0.328 66 Y C -0.496 175.310 175.900 -0.157 0.000 1.123 66 Y CA -0.809 57.226 58.100 -0.108 0.000 1.218 66 Y CB 0.571 38.987 38.460 -0.075 0.000 1.207 66 Y HN 0.023 nan 8.280 nan 0.000 0.495 67 I N 6.051 125.947 120.570 -1.124 0.000 2.722 67 I HA 0.211 4.382 4.170 0.001 0.000 0.292 67 I C -1.425 174.116 176.117 -0.961 0.000 1.267 67 I CA -0.827 59.985 61.300 -0.813 0.000 1.036 67 I CB 1.591 39.361 38.000 -0.383 0.000 1.281 67 I HN 0.628 nan 8.210 nan 0.000 0.423 68 N N 6.369 124.720 118.700 -0.581 0.000 2.549 68 N HA 0.484 5.224 4.740 0.001 0.000 0.267 68 N C -1.122 174.266 175.510 -0.204 0.000 1.182 68 N CA 0.304 53.179 53.050 -0.292 0.000 1.019 68 N CB 0.319 38.763 38.487 -0.072 0.000 1.380 68 N HN 0.662 nan 8.380 nan 0.000 0.505 69 A N 1.600 124.294 122.820 -0.210 0.000 2.574 69 A HA 0.689 5.009 4.320 0.001 0.000 0.297 69 A C -0.997 176.525 177.584 -0.104 0.000 1.062 69 A CA -0.627 51.324 52.037 -0.143 0.000 0.686 69 A CB 1.286 20.182 19.000 -0.173 0.000 1.285 69 A HN 0.360 nan 8.150 nan 0.000 0.403 70 S N 0.179 115.842 115.700 -0.061 0.000 2.536 70 S HA 0.606 5.076 4.470 0.001 0.000 0.287 70 S C -1.156 173.446 174.600 0.002 0.000 1.101 70 S CA -0.477 57.709 58.200 -0.022 0.000 0.950 70 S CB 1.581 64.779 63.200 -0.002 0.000 1.056 70 S HN 1.042 nan 8.310 nan 0.000 0.481 71 L N 4.079 125.310 121.223 0.014 0.000 2.259 71 L HA 0.483 4.823 4.340 0.001 0.000 0.288 71 L C -1.043 175.805 176.870 -0.035 0.000 1.051 71 L CA -0.277 54.559 54.840 -0.007 0.000 0.824 71 L CB 0.018 42.066 42.059 -0.020 0.000 1.206 71 L HN 0.505 nan 8.230 nan 0.000 0.429 72 I N 5.257 125.798 120.570 -0.050 0.000 2.308 72 I HA 0.186 4.356 4.170 0.001 0.000 0.293 72 I C 0.346 176.224 176.117 -0.398 0.000 1.078 72 I CA 0.010 61.181 61.300 -0.216 0.000 1.292 72 I CB 0.336 38.371 38.000 0.057 0.000 1.423 72 I HN 0.638 nan 8.210 nan 0.000 0.493 73 K N 7.559 127.380 120.400 -0.965 0.000 2.357 73 K HA 0.336 4.656 4.320 0.001 0.000 0.251 73 K C -0.536 175.782 176.600 -0.470 0.000 1.069 73 K CA -0.670 55.278 56.287 -0.565 0.000 0.994 73 K CB 0.566 32.849 32.500 -0.360 0.000 1.411 73 K HN 0.367 nan 8.250 nan 0.000 0.450 74 M N 3.546 123.019 119.600 -0.211 0.000 2.383 74 M HA 0.043 4.523 4.480 0.001 0.000 0.337 74 M C 1.020 177.306 176.300 -0.023 0.000 1.422 74 M CA 0.336 55.608 55.300 -0.047 0.000 1.333 74 M CB 0.236 32.872 32.600 0.060 0.000 1.488 74 M HN 0.637 nan 8.290 nan 0.000 0.454 75 E N 2.598 122.806 120.200 0.014 0.000 2.033 75 E HA -0.242 4.109 4.350 0.001 0.000 0.199 75 E C 1.534 178.145 176.600 0.019 0.000 1.011 75 E CA 1.865 58.279 56.400 0.022 0.000 0.815 75 E CB 0.240 29.975 29.700 0.059 0.000 0.755 75 E HN 0.766 nan 8.360 nan 0.000 0.451 76 E N -0.454 119.768 120.200 0.036 0.000 2.077 76 E HA -0.179 4.171 4.350 0.001 0.000 0.193 76 E C 1.815 178.425 176.600 0.017 0.000 0.989 76 E CA 0.962 57.380 56.400 0.029 0.000 0.800 76 E CB -0.134 29.590 29.700 0.039 0.000 0.746 76 E HN 0.313 nan 8.360 nan 0.000 0.452 77 A N 0.302 123.134 122.820 0.021 0.000 2.168 77 A HA -0.096 4.224 4.320 0.001 0.000 0.215 77 A C 0.679 178.252 177.584 -0.018 0.000 1.152 77 A CA 0.673 52.718 52.037 0.012 0.000 0.716 77 A CB -0.161 18.862 19.000 0.038 0.000 0.794 77 A HN 0.423 nan 8.150 nan 0.000 0.465 78 Q N -1.863 117.919 119.800 -0.029 0.000 2.452 78 Q HA -0.214 4.126 4.340 0.001 0.000 0.318 78 Q C -0.196 175.740 176.000 -0.107 0.000 1.386 78 Q CA 1.049 56.817 55.803 -0.058 0.000 0.872 78 Q CB -1.207 27.504 28.738 -0.045 0.000 1.151 78 Q HN 0.703 nan 8.270 nan 0.000 0.417 79 R N -0.259 120.150 120.500 -0.152 0.000 2.566 79 R HA 0.516 4.856 4.340 0.001 0.000 0.271 79 R C -1.443 174.606 176.300 -0.418 0.000 1.071 79 R CA -0.229 55.686 56.100 -0.308 0.000 0.915 79 R CB 1.871 31.946 30.300 -0.374 0.000 1.228 79 R HN 0.065 nan 8.270 nan 0.000 0.449 80 S N 2.517 117.934 115.700 -0.472 0.000 2.578 80 S HA 0.684 5.155 4.470 0.001 0.000 0.301 80 S C -1.561 172.721 174.600 -0.530 0.000 1.091 80 S CA -0.482 57.494 58.200 -0.374 0.000 1.032 80 S CB 0.916 63.991 63.200 -0.208 0.000 1.064 80 S HN 0.436 nan 8.310 nan 0.000 0.508 81 Y N 0.206 120.465 120.300 -0.068 0.000 2.504 81 Y HA 0.540 5.090 4.550 0.001 0.000 0.344 81 Y C -0.455 175.418 175.900 -0.046 0.000 1.023 81 Y CA -0.868 57.216 58.100 -0.027 0.000 1.020 81 Y CB 1.015 39.486 38.460 0.018 0.000 1.282 81 Y HN 0.442 nan 8.280 nan 0.000 0.454 82 I N 4.296 124.929 120.570 0.105 0.000 2.330 82 I HA 0.317 4.487 4.170 0.001 0.000 0.289 82 I C -0.868 175.269 176.117 0.035 0.000 1.001 82 I CA -0.435 60.878 61.300 0.021 0.000 1.193 82 I CB 0.802 38.766 38.000 -0.060 0.000 1.345 82 I HN 0.376 nan 8.210 nan 0.000 0.461 83 L N 5.891 127.130 121.223 0.028 0.000 2.289 83 L HA 0.569 4.910 4.340 0.001 0.000 0.285 83 L C 0.076 176.939 176.870 -0.012 0.000 1.049 83 L CA -0.133 54.718 54.840 0.017 0.000 0.804 83 L CB 1.719 43.786 42.059 0.012 0.000 1.195 83 L HN 0.539 nan 8.230 nan 0.000 0.428 84 T N 1.446 116.001 114.554 0.003 0.000 2.843 84 T HA 0.327 4.677 4.350 0.001 0.000 0.302 84 T C -0.898 173.790 174.700 -0.020 0.000 1.232 84 T CA -0.635 61.447 62.100 -0.029 0.000 1.009 84 T CB 1.903 70.741 68.868 -0.051 0.000 1.254 84 T HN 0.686 nan 8.240 nan 0.000 0.504 85 Q N 1.210 120.970 119.800 -0.067 0.000 2.396 85 Q HA 0.578 4.918 4.340 0.001 0.000 0.221 85 Q C 0.582 176.454 176.000 -0.213 0.000 1.025 85 Q CA -0.827 54.931 55.803 -0.076 0.000 0.946 85 Q CB 0.133 28.819 28.738 -0.088 0.000 1.224 85 Q HN 0.748 nan 8.270 nan 0.000 0.539 86 G N 1.567 110.259 108.800 -0.179 0.000 2.365 86 G HA2 0.309 4.269 3.960 0.001 0.000 0.249 86 G HA3 0.309 4.269 3.960 0.001 0.000 0.249 86 G C -2.396 172.259 174.900 -0.409 0.000 1.288 86 G CA -1.042 43.844 45.100 -0.356 0.000 0.887 86 G HN 0.452 nan 8.290 nan 0.000 0.524 87 P HA 0.044 nan 4.420 nan 0.000 0.265 87 P C 0.153 177.304 177.300 -0.248 0.000 1.187 87 P CA 0.103 62.913 63.100 -0.484 0.000 0.766 87 P CB 0.661 31.889 31.700 -0.786 0.000 0.820 88 L N 5.845 126.965 121.223 -0.171 0.000 2.431 88 L HA 0.280 4.621 4.340 0.001 0.000 0.260 88 L C -1.165 175.663 176.870 -0.070 0.000 1.098 88 L CA -1.983 52.794 54.840 -0.105 0.000 0.800 88 L CB 0.554 42.565 42.059 -0.080 0.000 1.210 88 L HN 0.284 nan 8.230 nan 0.000 0.465 89 P HA -0.159 nan 4.420 nan 0.000 0.217 89 P C 0.553 177.844 177.300 -0.014 0.000 1.148 89 P CA 1.240 64.333 63.100 -0.012 0.000 0.828 89 P CB 0.025 31.720 31.700 -0.008 0.000 0.783 90 N N -2.121 116.559 118.700 -0.033 0.000 2.280 90 N HA 0.004 4.744 4.740 0.001 0.000 0.192 90 N C 0.652 176.066 175.510 -0.161 0.000 1.109 90 N CA 0.863 53.882 53.050 -0.051 0.000 0.855 90 N CB -0.683 37.801 38.487 -0.004 0.000 0.974 90 N HN 0.159 nan 8.380 nan 0.000 0.482 91 T N -3.902 110.559 114.554 -0.156 0.000 3.132 91 T HA 0.242 4.592 4.350 0.001 0.000 0.274 91 T C 1.434 175.993 174.700 -0.235 0.000 1.011 91 T CA -0.316 61.649 62.100 -0.225 0.000 0.899 91 T CB -0.887 68.002 68.868 0.035 0.000 1.089 91 T HN 0.100 nan 8.240 nan 0.000 0.543 92 C N 1.430 120.611 119.300 -0.199 0.000 2.440 92 C HA 0.199 4.660 4.460 0.001 0.000 0.278 92 C C 3.036 177.827 174.990 -0.331 0.000 1.295 92 C CA 0.808 59.705 59.018 -0.202 0.000 1.738 92 C CB -1.299 26.458 27.740 0.029 0.000 1.987 92 C HN 0.771 nan 8.230 nan 0.000 0.492 93 G N -0.522 108.108 108.800 -0.284 0.000 2.408 93 G HA2 -0.169 3.792 3.960 0.001 0.000 0.217 93 G HA3 -0.169 3.792 3.960 0.001 0.000 0.217 93 G C 1.125 175.981 174.900 -0.074 0.000 1.150 93 G CA 0.678 45.659 45.100 -0.199 0.000 0.776 93 G HN 0.728 nan 8.290 nan 0.000 0.542 94 H N -1.255 117.788 119.070 -0.045 0.000 2.357 94 H HA 0.000 4.557 4.556 0.001 0.000 0.301 94 H C 2.190 177.443 175.328 -0.124 0.000 1.082 94 H CA 0.959 56.966 56.048 -0.067 0.000 1.342 94 H CB -0.112 29.606 29.762 -0.073 0.000 1.389 94 H HN 0.351 nan 8.280 nan 0.000 0.511 95 F N 0.572 120.379 119.950 -0.239 0.000 2.046 95 F HA -0.270 4.257 4.527 0.001 0.000 0.297 95 F C 1.662 177.187 175.800 -0.458 0.000 1.123 95 F CA 1.563 59.282 58.000 -0.467 0.000 1.199 95 F CB -0.514 38.026 39.000 -0.767 0.000 0.972 95 F HN 0.113 nan 8.300 nan 0.000 0.474 96 W N 0.871 122.137 121.300 -0.058 0.000 2.392 96 W HA -0.126 4.534 4.660 0.001 0.000 0.279 96 W C 2.563 179.051 176.519 -0.051 0.000 1.225 96 W CA 1.230 58.525 57.345 -0.083 0.000 1.233 96 W CB -0.510 28.878 29.460 -0.120 0.000 1.122 96 W HN 0.198 nan 8.180 nan 0.000 0.561 97 E N 0.683 120.953 120.200 0.117 0.000 2.077 97 E HA -0.286 4.065 4.350 0.001 0.000 0.193 97 E C 2.145 178.758 176.600 0.022 0.000 0.989 97 E CA 1.559 58.021 56.400 0.103 0.000 0.800 97 E CB -0.356 29.384 29.700 0.066 0.000 0.746 97 E HN 0.312 nan 8.360 nan 0.000 0.452 98 M N 0.359 119.881 119.600 -0.130 0.000 2.117 98 M HA -0.154 4.327 4.480 0.001 0.000 0.262 98 M C 2.093 178.263 176.300 -0.216 0.000 1.065 98 M CA 1.327 56.489 55.300 -0.230 0.000 1.114 98 M CB 0.034 32.428 32.600 -0.343 0.000 1.361 98 M HN 0.079 nan 8.290 nan 0.000 0.408 99 V N 0.131 119.889 119.914 -0.260 0.000 2.332 99 V HA -0.327 3.793 4.120 0.001 0.000 0.248 99 V C 2.136 178.230 176.094 0.001 0.000 1.055 99 V CA 2.258 64.461 62.300 -0.160 0.000 1.038 99 V CB -1.081 30.703 31.823 -0.064 0.000 0.651 99 V HN 0.758 nan 8.190 nan 0.000 0.450 100 W N 1.185 122.471 121.300 -0.022 0.000 2.353 100 W HA -0.167 4.493 4.660 0.001 0.000 0.319 100 W C 2.409 178.909 176.519 -0.032 0.000 1.207 100 W CA 2.097 59.447 57.345 0.007 0.000 1.291 100 W CB -0.274 29.207 29.460 0.036 0.000 1.159 100 W HN 0.350 nan 8.180 nan 0.000 0.478 101 E N -0.265 119.985 120.200 0.082 0.000 2.153 101 E HA -0.250 4.101 4.350 0.001 0.000 0.194 101 E C 1.954 178.500 176.600 -0.089 0.000 0.988 101 E CA 1.113 57.488 56.400 -0.042 0.000 0.811 101 E CB -0.244 29.244 29.700 -0.352 0.000 0.746 101 E HN 0.202 nan 8.360 nan 0.000 0.466 102 Q N 0.207 119.932 119.800 -0.125 0.000 2.403 102 Q HA 0.042 4.383 4.340 0.001 0.000 0.203 102 Q C -0.015 175.918 176.000 -0.111 0.000 0.932 102 Q CA 0.282 56.024 55.803 -0.102 0.000 0.945 102 Q CB 0.347 29.013 28.738 -0.120 0.000 1.045 102 Q HN 0.212 nan 8.270 nan 0.000 0.511 103 K N 0.271 120.569 120.400 -0.170 0.000 3.129 103 K HA -0.111 4.209 4.320 0.001 0.000 0.273 103 K C -0.480 176.043 176.600 -0.129 0.000 1.123 103 K CA 0.354 56.524 56.287 -0.196 0.000 0.800 103 K CB -1.949 30.464 32.500 -0.145 0.000 1.238 103 K HN 0.065 nan 8.250 nan 0.000 0.492 104 S N 0.424 116.053 115.700 -0.119 0.000 2.579 104 S HA 0.135 4.606 4.470 0.001 0.000 0.275 104 S C 1.282 175.822 174.600 -0.099 0.000 1.345 104 S CA -0.671 57.478 58.200 -0.085 0.000 1.031 104 S CB 1.586 64.733 63.200 -0.088 0.000 0.892 104 S HN 0.331 nan 8.310 nan 0.000 0.529 105 R N 0.792 121.218 120.500 -0.123 0.000 2.344 105 R HA 0.202 4.542 4.340 0.001 0.000 0.209 105 R C 0.429 176.699 176.300 -0.049 0.000 0.886 105 R CA 0.304 56.276 56.100 -0.214 0.000 1.040 105 R CB 0.312 30.203 30.300 -0.681 0.000 1.114 105 R HN 0.731 nan 8.270 nan 0.000 0.547 106 G N 0.321 109.149 108.800 0.047 0.000 2.612 106 G HA2 0.529 4.490 3.960 0.001 0.000 0.298 106 G HA3 0.529 4.490 3.960 0.001 0.000 0.298 106 G C -1.709 173.298 174.900 0.179 0.000 1.336 106 G CA -0.315 44.895 45.100 0.184 0.000 0.953 106 G HN -0.041 nan 8.290 nan 0.000 0.482 107 V N 1.002 121.045 119.914 0.214 0.000 2.531 107 V HA 0.484 4.605 4.120 0.001 0.000 0.301 107 V C -0.434 175.727 176.094 0.111 0.000 1.034 107 V CA -0.683 61.737 62.300 0.200 0.000 0.865 107 V CB 1.841 33.895 31.823 0.385 0.000 0.995 107 V HN 0.577 nan 8.190 nan 0.000 0.424 108 V N 6.082 126.016 119.914 0.034 0.000 2.328 108 V HA 0.461 4.582 4.120 0.001 0.000 0.278 108 V C -0.047 175.886 176.094 -0.268 0.000 1.021 108 V CA -0.299 61.944 62.300 -0.095 0.000 0.838 108 V CB 1.436 33.072 31.823 -0.312 0.000 0.999 108 V HN 0.902 nan 8.190 nan 0.000 0.447 109 M N 5.697 125.083 119.600 -0.357 0.000 2.149 109 M HA 0.484 4.964 4.480 0.001 0.000 0.342 109 M C -0.234 175.906 176.300 -0.266 0.000 1.068 109 M CA -0.325 54.618 55.300 -0.595 0.000 0.991 109 M CB 1.033 33.237 32.600 -0.659 0.000 1.596 109 M HN 0.582 nan 8.290 nan 0.000 0.439 110 L N 3.829 124.845 121.223 -0.344 0.000 2.693 110 L HA 0.275 4.615 4.340 0.001 0.000 0.235 110 L C 0.237 177.036 176.870 -0.118 0.000 1.127 110 L CA -0.217 54.499 54.840 -0.206 0.000 0.914 110 L CB -0.495 41.276 42.059 -0.480 0.000 1.193 110 L HN 0.743 nan 8.230 nan 0.000 0.502 111 N N -0.577 118.082 118.700 -0.068 0.000 2.906 111 N HA 0.583 5.323 4.740 0.001 0.000 0.327 111 N C -0.487 175.172 175.510 0.247 0.000 1.344 111 N CA -0.981 52.090 53.050 0.036 0.000 0.823 111 N CB 1.080 39.561 38.487 -0.011 0.000 1.351 111 N HN -0.119 nan 8.380 nan 0.000 0.604 112 R N -0.481 120.153 120.500 0.223 0.000 2.711 112 R HA 0.377 4.717 4.340 0.001 0.000 0.284 112 R C 0.451 176.889 176.300 0.229 0.000 0.968 112 R CA -0.921 55.355 56.100 0.294 0.000 0.924 112 R CB 1.996 32.421 30.300 0.208 0.000 1.162 112 R HN 0.360 nan 8.270 nan 0.000 0.465 113 V N 1.449 121.514 119.914 0.252 0.000 2.490 113 V HA -0.158 3.963 4.120 0.001 0.000 0.250 113 V C 0.846 177.011 176.094 0.117 0.000 1.061 113 V CA 1.555 63.960 62.300 0.174 0.000 1.064 113 V CB -0.261 31.640 31.823 0.129 0.000 0.670 113 V HN 0.613 nan 8.190 nan 0.000 0.461 114 M N 0.987 120.655 119.600 0.115 0.000 2.016 114 M HA 0.376 4.857 4.480 0.001 0.000 0.315 114 M C -0.675 175.679 176.300 0.090 0.000 0.930 114 M CA -0.151 55.200 55.300 0.086 0.000 0.899 114 M CB 0.650 33.290 32.600 0.067 0.000 1.401 114 M HN 0.196 nan 8.290 nan 0.000 0.386 115 E N 4.173 124.426 120.200 0.088 0.000 2.151 115 E HA 0.402 4.752 4.350 0.001 0.000 0.275 115 E C 0.005 176.651 176.600 0.076 0.000 0.936 115 E CA -0.537 55.914 56.400 0.084 0.000 0.777 115 E CB 1.259 31.007 29.700 0.080 0.000 1.108 115 E HN 0.643 nan 8.360 nan 0.000 0.401 116 K N 1.451 121.893 120.400 0.071 0.000 11.088 116 K HA -0.266 4.055 4.320 0.001 0.000 0.518 116 K C 0.558 177.192 176.600 0.056 0.000 0.411 116 K CA 1.721 58.047 56.287 0.064 0.000 1.873 116 K CB -1.097 31.446 32.500 0.071 0.000 0.794 116 K HN 0.752 nan 8.250 nan 0.000 1.246 117 G N 0.845 109.681 108.800 0.059 0.000 4.377 117 G HA2 0.469 4.430 3.960 0.001 0.000 0.251 117 G HA3 0.469 4.430 3.960 0.001 0.000 0.251 117 G C -1.256 173.676 174.900 0.052 0.000 2.912 117 G CA 0.603 45.734 45.100 0.050 0.000 0.606 117 G HN 0.433 nan 8.290 nan 0.000 0.282 118 S N -0.208 115.526 115.700 0.056 0.000 2.688 118 S HA 0.329 4.800 4.470 0.001 0.000 0.269 118 S C -1.643 172.991 174.600 0.058 0.000 1.060 118 S CA -0.669 57.565 58.200 0.056 0.000 0.844 118 S CB 0.601 63.843 63.200 0.069 0.000 1.095 118 S HN 1.271 nan 8.310 nan 0.000 0.466 119 L N 3.412 124.663 121.223 0.047 0.000 2.462 119 L HA 0.468 4.808 4.340 0.001 0.000 0.283 119 L C 1.060 177.961 176.870 0.051 0.000 1.166 119 L CA 0.262 55.126 54.840 0.041 0.000 0.964 119 L CB -0.059 42.011 42.059 0.018 0.000 1.294 119 L HN 0.565 nan 8.230 nan 0.000 0.449 120 K N 2.798 123.243 120.400 0.075 0.000 2.459 120 K HA 0.135 4.456 4.320 0.001 0.000 0.193 120 K C -0.136 176.510 176.600 0.077 0.000 1.030 120 K CA 0.239 56.582 56.287 0.094 0.000 1.026 120 K CB -0.303 32.259 32.500 0.103 0.000 0.809 120 K HN 0.648 nan 8.250 nan 0.000 0.504 121 C N -0.891 118.451 119.300 0.071 0.000 3.292 121 C HA 0.566 5.027 4.460 0.001 0.000 0.368 121 C C -1.142 173.893 174.990 0.075 0.000 1.141 121 C CA -1.013 58.047 59.018 0.070 0.000 1.194 121 C CB 0.843 28.693 27.740 0.183 0.000 1.533 121 C HN 0.381 nan 8.230 nan 0.000 0.532 122 A N 2.785 125.636 122.820 0.052 0.000 2.322 122 A HA 0.623 4.943 4.320 0.001 0.000 0.269 122 A C -0.143 177.518 177.584 0.129 0.000 1.094 122 A CA -0.035 52.037 52.037 0.058 0.000 0.807 122 A CB 0.485 19.500 19.000 0.025 0.000 1.047 122 A HN 1.006 nan 8.150 nan 0.000 0.487 123 Q N 1.196 120.991 119.800 -0.009 0.000 2.431 123 Q HA 0.250 4.591 4.340 0.001 0.000 0.234 123 Q C -0.324 175.614 176.000 -0.103 0.000 1.203 123 Q CA 0.349 56.006 55.803 -0.245 0.000 0.902 123 Q CB -0.430 28.109 28.738 -0.332 0.000 1.455 123 Q HN 0.704 nan 8.270 nan 0.000 0.515 124 Y N 1.659 121.995 120.300 0.059 0.000 2.466 124 Y HA 0.339 4.890 4.550 0.001 0.000 0.272 124 Y C -0.654 175.629 175.900 0.637 0.000 1.169 124 Y CA -1.223 57.071 58.100 0.324 0.000 1.285 124 Y CB -0.439 38.094 38.460 0.122 0.000 1.078 124 Y HN 0.421 nan 8.280 nan 0.000 0.523 125 W N -0.218 121.018 121.300 -0.107 0.000 2.950 125 W HA 0.806 5.467 4.660 0.001 0.000 0.340 125 W C -3.258 173.198 176.519 -0.105 0.000 1.139 125 W CA -3.219 54.069 57.345 -0.096 0.000 1.188 125 W CB 0.668 29.938 29.460 -0.317 0.000 1.426 125 W HN -0.343 nan 8.180 nan 0.000 0.531 126 P HA 0.100 nan 4.420 nan 0.000 0.271 126 P C 0.062 177.243 177.300 -0.198 0.000 1.218 126 P CA 0.095 63.093 63.100 -0.170 0.000 0.780 126 P CB 1.115 32.766 31.700 -0.083 0.000 0.901 127 Q N 0.612 120.279 119.800 -0.221 0.000 2.391 127 Q HA 0.103 4.443 4.340 0.001 0.000 0.211 127 Q C 0.031 176.001 176.000 -0.051 0.000 0.908 127 Q CA 0.736 56.453 55.803 -0.144 0.000 0.920 127 Q CB 0.354 28.980 28.738 -0.186 0.000 1.056 127 Q HN 0.432 nan 8.270 nan 0.000 0.523 128 K N 0.973 121.337 120.400 -0.061 0.000 2.397 128 K HA 0.104 4.425 4.320 0.001 0.000 0.253 128 K C 0.283 176.861 176.600 -0.037 0.000 0.932 128 K CA -0.274 55.990 56.287 -0.039 0.000 0.795 128 K CB 1.572 34.044 32.500 -0.048 0.000 1.159 128 K HN 0.009 nan 8.250 nan 0.000 0.424 129 E N 2.089 122.276 120.200 -0.022 0.000 2.265 129 E HA -0.212 4.139 4.350 0.001 0.000 0.196 129 E C 0.132 176.711 176.600 -0.035 0.000 0.996 129 E CA 1.543 57.929 56.400 -0.024 0.000 0.832 129 E CB 0.067 29.759 29.700 -0.014 0.000 0.756 129 E HN 0.575 nan 8.360 nan 0.000 0.491 130 E N 1.032 121.210 120.200 -0.037 0.000 2.435 130 E HA 0.080 4.430 4.350 0.001 0.000 0.195 130 E C 0.280 176.848 176.600 -0.053 0.000 1.029 130 E CA 0.430 56.806 56.400 -0.041 0.000 0.865 130 E CB 0.139 29.818 29.700 -0.035 0.000 0.833 130 E HN 0.092 nan 8.360 nan 0.000 0.510 131 K N 2.070 122.432 120.400 -0.063 0.000 2.533 131 K HA 0.162 4.483 4.320 0.001 0.000 0.207 131 K C -0.879 175.661 176.600 -0.099 0.000 1.052 131 K CA -0.325 55.914 56.287 -0.080 0.000 1.030 131 K CB 0.751 33.201 32.500 -0.083 0.000 1.522 131 K HN 0.054 nan 8.250 nan 0.000 0.543 132 E N 1.347 121.486 120.200 -0.102 0.000 2.425 132 E HA 0.101 4.451 4.350 0.001 0.000 0.258 132 E C 0.030 176.522 176.600 -0.180 0.000 1.151 132 E CA 0.313 56.638 56.400 -0.126 0.000 0.958 132 E CB 0.552 30.181 29.700 -0.117 0.000 0.968 132 E HN 0.257 nan 8.360 nan 0.000 0.451 133 M N 1.287 120.742 119.600 -0.241 0.000 2.364 133 M HA 0.464 4.945 4.480 0.001 0.000 0.334 133 M C -0.729 175.216 176.300 -0.591 0.000 1.107 133 M CA -0.423 54.631 55.300 -0.409 0.000 0.988 133 M CB 1.307 33.656 32.600 -0.417 0.000 1.673 133 M HN 0.341 nan 8.290 nan 0.000 0.441 134 I N 2.481 122.650 120.570 -0.669 0.000 2.498 134 I HA 0.386 4.556 4.170 0.001 0.000 0.290 134 I C -1.401 174.279 176.117 -0.729 0.000 1.032 134 I CA -0.551 60.407 61.300 -0.569 0.000 1.073 134 I CB 1.800 39.634 38.000 -0.276 0.000 1.251 134 I HN 0.550 nan 8.210 nan 0.000 0.426 135 F N 4.753 124.690 119.950 -0.021 0.000 2.293 135 F HA 0.330 4.857 4.527 0.001 0.000 0.370 135 F C 1.505 177.299 175.800 -0.009 0.000 1.090 135 F CA -0.593 57.410 58.000 0.006 0.000 1.133 135 F CB 0.545 39.581 39.000 0.061 0.000 1.360 135 F HN 0.444 nan 8.300 nan 0.000 0.489 136 E N 1.502 121.732 120.200 0.050 0.000 2.153 136 E HA -0.201 4.150 4.350 0.001 0.000 0.194 136 E C 1.723 178.358 176.600 0.058 0.000 0.988 136 E CA 1.554 57.970 56.400 0.027 0.000 0.811 136 E CB -0.064 29.635 29.700 -0.003 0.000 0.746 136 E HN 0.707 nan 8.360 nan 0.000 0.466 137 D N 0.528 120.981 120.400 0.087 0.000 2.144 137 D HA -0.133 4.508 4.640 0.001 0.000 0.199 137 D C 1.675 178.033 176.300 0.097 0.000 0.984 137 D CA 1.880 55.931 54.000 0.086 0.000 0.834 137 D CB -0.576 40.274 40.800 0.084 0.000 0.955 137 D HN 0.219 nan 8.370 nan 0.000 0.465 138 T N -3.803 110.824 114.554 0.122 0.000 3.092 138 T HA 0.118 4.469 4.350 0.001 0.000 0.258 138 T C 0.594 175.325 174.700 0.051 0.000 1.031 138 T CA -0.346 61.814 62.100 0.101 0.000 0.925 138 T CB -0.432 68.510 68.868 0.124 0.000 1.036 138 T HN 0.109 nan 8.240 nan 0.000 0.544 139 N N 1.133 119.860 118.700 0.045 0.000 2.738 139 N HA -0.111 4.630 4.740 0.001 0.000 0.249 139 N C -0.987 174.495 175.510 -0.048 0.000 1.047 139 N CA 0.421 53.463 53.050 -0.013 0.000 0.707 139 N CB -1.190 37.270 38.487 -0.046 0.000 0.937 139 N HN 0.575 nan 8.380 nan 0.000 0.545 140 L N 0.127 121.376 121.223 0.043 0.000 2.370 140 L HA 0.513 4.854 4.340 0.001 0.000 0.266 140 L C 0.189 177.100 176.870 0.068 0.000 1.002 140 L CA -0.665 54.200 54.840 0.042 0.000 0.818 140 L CB 2.307 44.465 42.059 0.164 0.000 1.325 140 L HN -0.031 nan 8.230 nan 0.000 0.418 141 K N 2.368 122.758 120.400 -0.017 0.000 2.378 141 K HA 0.670 4.991 4.320 0.001 0.000 0.252 141 K C -1.929 174.623 176.600 -0.079 0.000 0.931 141 K CA -0.673 55.566 56.287 -0.079 0.000 0.794 141 K CB 2.176 34.619 32.500 -0.095 0.000 1.181 141 K HN 0.397 nan 8.250 nan 0.000 0.425 142 L N 2.929 124.075 121.223 -0.130 0.000 2.376 142 L HA 0.511 4.852 4.340 0.001 0.000 0.275 142 L C -1.424 175.360 176.870 -0.144 0.000 0.987 142 L CA 0.116 54.849 54.840 -0.179 0.000 0.828 142 L CB 2.204 44.103 42.059 -0.268 0.000 1.249 142 L HN 0.686 nan 8.230 nan 0.000 0.409 143 T N 4.858 119.345 114.554 -0.110 0.000 2.876 143 T HA 0.505 4.855 4.350 0.001 0.000 0.289 143 T C -1.011 173.660 174.700 -0.049 0.000 1.014 143 T CA -0.455 61.600 62.100 -0.075 0.000 0.986 143 T CB 1.693 70.526 68.868 -0.058 0.000 1.021 143 T HN 0.496 nan 8.240 nan 0.000 0.458 144 L N 4.077 125.285 121.223 -0.025 0.000 2.290 144 L HA 0.377 4.717 4.340 0.001 0.000 0.284 144 L C 0.401 177.269 176.870 -0.003 0.000 1.078 144 L CA -0.114 54.730 54.840 0.006 0.000 0.815 144 L CB 0.054 42.137 42.059 0.040 0.000 1.162 144 L HN 0.586 nan 8.230 nan 0.000 0.435 145 I N 2.119 122.687 120.570 -0.002 0.000 2.810 145 I HA 0.198 4.369 4.170 0.001 0.000 0.262 145 I C 0.776 176.894 176.117 0.002 0.000 1.131 145 I CA 0.900 62.198 61.300 -0.003 0.000 1.453 145 I CB -0.888 37.109 38.000 -0.005 0.000 1.161 145 I HN 0.767 nan 8.210 nan 0.000 0.444 146 S N -0.353 115.350 115.700 0.005 0.000 2.611 146 S HA 0.638 5.108 4.470 0.001 0.000 0.268 146 S C -0.920 173.688 174.600 0.014 0.000 1.156 146 S CA -0.816 57.388 58.200 0.008 0.000 0.817 146 S CB 3.041 66.243 63.200 0.004 0.000 1.122 146 S HN 0.159 nan 8.310 nan 0.000 0.466 147 E N -0.440 119.770 120.200 0.016 0.000 2.331 147 E HA 0.513 4.863 4.350 0.001 0.000 0.275 147 E C -2.352 174.251 176.600 0.006 0.000 0.895 147 E CA -0.395 56.019 56.400 0.023 0.000 0.753 147 E CB 1.946 31.674 29.700 0.046 0.000 1.216 147 E HN 0.609 nan 8.360 nan 0.000 0.434 148 D N 4.247 124.644 120.400 -0.004 0.000 2.375 148 D HA 0.298 4.938 4.640 0.001 0.000 0.259 148 D C -1.038 175.213 176.300 -0.082 0.000 1.235 148 D CA -0.350 53.631 54.000 -0.031 0.000 0.924 148 D CB 0.418 41.211 40.800 -0.013 0.000 1.143 148 D HN 0.374 nan 8.370 nan 0.000 0.529 149 I N 3.307 123.825 120.570 -0.087 0.000 2.395 149 I HA 0.254 4.424 4.170 0.001 0.000 0.289 149 I C 0.898 176.886 176.117 -0.214 0.000 1.023 149 I CA -0.434 60.785 61.300 -0.135 0.000 1.350 149 I CB 0.753 38.710 38.000 -0.072 0.000 1.409 149 I HN 0.005 nan 8.210 nan 0.000 0.507 150 K N 3.079 123.260 120.400 -0.366 0.000 2.279 150 K HA 0.398 4.718 4.320 0.001 0.000 0.238 150 K C 1.026 177.450 176.600 -0.293 0.000 1.084 150 K CA -0.491 55.547 56.287 -0.415 0.000 0.885 150 K CB 1.259 33.252 32.500 -0.846 0.000 1.319 150 K HN 0.596 nan 8.250 nan 0.000 0.494 151 S N -0.196 115.394 115.700 -0.184 0.000 2.355 151 S HA -0.184 4.287 4.470 0.001 0.000 0.222 151 S C 1.729 176.336 174.600 0.013 0.000 1.031 151 S CA 1.581 59.768 58.200 -0.022 0.000 0.993 151 S CB -0.548 62.725 63.200 0.122 0.000 0.859 151 S HN 0.671 nan 8.310 nan 0.000 0.453 152 Y N 0.442 120.676 120.300 -0.110 0.000 2.481 152 Y HA 0.596 5.147 4.550 0.001 0.000 0.247 152 Y C 0.042 175.809 175.900 -0.222 0.000 1.151 152 Y CA -1.879 56.126 58.100 -0.157 0.000 1.238 152 Y CB -0.385 37.969 38.460 -0.178 0.000 1.179 152 Y HN 0.436 nan 8.280 nan 0.000 0.524 153 Y N -2.187 117.768 120.300 -0.574 0.000 2.558 153 Y HA 0.764 5.315 4.550 0.001 0.000 0.333 153 Y C -1.486 174.299 175.900 -0.190 0.000 1.125 153 Y CA -1.766 56.088 58.100 -0.410 0.000 1.039 153 Y CB 1.194 39.412 38.460 -0.403 0.000 1.331 153 Y HN -0.124 nan 8.280 nan 0.000 0.456 154 T N 3.306 117.879 114.554 0.031 0.000 2.824 154 T HA 0.609 4.960 4.350 0.001 0.000 0.282 154 T C -1.169 173.637 174.700 0.177 0.000 0.993 154 T CA -0.674 61.436 62.100 0.017 0.000 0.967 154 T CB 1.491 70.388 68.868 0.048 0.000 0.960 154 T HN 0.606 nan 8.240 nan 0.000 0.441 155 V N 4.716 124.698 119.914 0.113 0.000 2.435 155 V HA 0.594 4.714 4.120 0.001 0.000 0.290 155 V C 0.131 176.211 176.094 -0.022 0.000 1.030 155 V CA -0.848 61.485 62.300 0.054 0.000 0.881 155 V CB 1.485 33.381 31.823 0.123 0.000 0.983 155 V HN 0.725 nan 8.190 nan 0.000 0.445 156 R N 3.092 123.539 120.500 -0.089 0.000 2.807 156 R HA 0.623 4.963 4.340 0.001 0.000 0.276 156 R C -1.113 175.132 176.300 -0.093 0.000 0.979 156 R CA -0.866 55.203 56.100 -0.052 0.000 0.928 156 R CB 2.462 32.745 30.300 -0.029 0.000 1.191 156 R HN 0.659 nan 8.270 nan 0.000 0.471 157 Q N 2.032 121.802 119.800 -0.049 0.000 2.322 157 Q HA 0.484 4.824 4.340 0.001 0.000 0.265 157 Q C -1.014 174.970 176.000 -0.026 0.000 0.985 157 Q CA -0.454 55.323 55.803 -0.043 0.000 0.849 157 Q CB 1.898 30.622 28.738 -0.023 0.000 1.274 157 Q HN 0.309 nan 8.270 nan 0.000 0.449 158 L N 1.325 122.533 121.223 -0.025 0.000 2.341 158 L HA 0.553 4.893 4.340 0.001 0.000 0.267 158 L C -0.485 176.370 176.870 -0.026 0.000 1.009 158 L CA -0.750 54.069 54.840 -0.035 0.000 0.819 158 L CB 2.236 44.259 42.059 -0.060 0.000 1.323 158 L HN 0.555 nan 8.230 nan 0.000 0.425 159 E N 2.185 122.362 120.200 -0.038 0.000 2.145 159 E HA 0.407 4.758 4.350 0.001 0.000 0.262 159 E C -1.714 174.876 176.600 -0.017 0.000 0.883 159 E CA -0.801 55.595 56.400 -0.006 0.000 0.748 159 E CB 1.810 31.509 29.700 -0.001 0.000 1.140 159 E HN 0.363 nan 8.360 nan 0.000 0.417 160 L N 4.277 125.531 121.223 0.052 0.000 2.282 160 L HA 0.423 4.763 4.340 0.001 0.000 0.288 160 L C -0.799 176.191 176.870 0.199 0.000 1.033 160 L CA -0.075 54.821 54.840 0.093 0.000 0.807 160 L CB 1.434 43.628 42.059 0.225 0.000 1.209 160 L HN 0.609 nan 8.230 nan 0.000 0.423 161 E N 3.765 123.989 120.200 0.040 0.000 2.199 161 E HA 0.214 4.564 4.350 0.001 0.000 0.265 161 E C -1.105 175.317 176.600 -0.296 0.000 0.882 161 E CA -0.770 55.602 56.400 -0.047 0.000 0.759 161 E CB 1.160 30.839 29.700 -0.035 0.000 1.148 161 E HN 0.604 nan 8.360 nan 0.000 0.412 162 N N 5.531 123.848 118.700 -0.639 0.000 2.402 162 N HA 0.060 4.800 4.740 0.001 0.000 0.252 162 N C 0.792 176.094 175.510 -0.347 0.000 1.118 162 N CA 0.089 52.664 53.050 -0.791 0.000 0.945 162 N CB 0.643 38.370 38.487 -1.268 0.000 1.147 162 N HN 0.670 nan 8.380 nan 0.000 0.495 163 L N 2.308 123.391 121.223 -0.232 0.000 2.362 163 L HA -0.118 4.222 4.340 0.001 0.000 0.219 163 L C 1.769 178.577 176.870 -0.104 0.000 1.134 163 L CA 0.869 55.630 54.840 -0.132 0.000 0.807 163 L CB -0.330 41.672 42.059 -0.096 0.000 0.927 163 L HN 0.495 nan 8.230 nan 0.000 0.447 164 T N -1.560 112.920 114.554 -0.123 0.000 2.770 164 T HA -0.118 4.233 4.350 0.001 0.000 0.263 164 T C 1.867 176.535 174.700 -0.052 0.000 1.039 164 T CA 1.815 63.870 62.100 -0.075 0.000 1.142 164 T CB -0.097 68.728 68.868 -0.071 0.000 0.868 164 T HN 0.281 nan 8.240 nan 0.000 0.435 165 T N 0.971 115.485 114.554 -0.067 0.000 3.051 165 T HA 0.080 4.430 4.350 0.001 0.000 0.255 165 T C 0.686 175.386 174.700 0.001 0.000 1.085 165 T CA 0.113 62.207 62.100 -0.009 0.000 1.109 165 T CB -0.048 68.844 68.868 0.040 0.000 0.921 165 T HN 0.401 nan 8.240 nan 0.000 0.488 166 Q N 0.556 120.334 119.800 -0.036 0.000 2.503 166 Q HA -0.176 4.164 4.340 0.001 0.000 0.267 166 Q C -0.031 175.990 176.000 0.036 0.000 1.030 166 Q CA 0.524 56.318 55.803 -0.015 0.000 1.041 166 Q CB -1.371 27.364 28.738 -0.004 0.000 1.406 166 Q HN 0.670 nan 8.270 nan 0.000 0.524 167 E N 0.328 120.574 120.200 0.077 0.000 2.266 167 E HA 0.400 4.751 4.350 0.001 0.000 0.277 167 E C -0.689 176.079 176.600 0.280 0.000 1.018 167 E CA -0.055 56.472 56.400 0.212 0.000 0.840 167 E CB 1.275 31.202 29.700 0.379 0.000 1.082 167 E HN 0.024 nan 8.360 nan 0.000 0.395 168 T N 3.313 118.019 114.554 0.254 0.000 2.887 168 T HA 0.564 4.915 4.350 0.001 0.000 0.288 168 T C -0.907 173.925 174.700 0.218 0.000 1.021 168 T CA -0.564 61.674 62.100 0.230 0.000 1.000 168 T CB 0.934 69.870 68.868 0.113 0.000 1.034 168 T HN 0.448 nan 8.240 nan 0.000 0.467 169 R N 1.358 121.985 120.500 0.211 0.000 2.740 169 R HA 0.393 4.733 4.340 0.001 0.000 0.273 169 R C -1.147 175.193 176.300 0.066 0.000 0.998 169 R CA -0.902 55.252 56.100 0.089 0.000 0.900 169 R CB 2.202 32.493 30.300 -0.016 0.000 1.223 169 R HN 0.571 nan 8.270 nan 0.000 0.466 170 E N 3.186 123.398 120.200 0.019 0.000 2.174 170 E HA 0.269 4.620 4.350 0.001 0.000 0.282 170 E C -0.739 175.858 176.600 -0.004 0.000 0.992 170 E CA -0.551 55.854 56.400 0.009 0.000 0.803 170 E CB 0.838 30.538 29.700 -0.000 0.000 1.090 170 E HN 0.271 nan 8.360 nan 0.000 0.396 171 I N 5.461 126.045 120.570 0.023 0.000 2.433 171 I HA 0.305 4.475 4.170 0.001 0.000 0.292 171 I C -0.112 176.010 176.117 0.009 0.000 1.001 171 I CA -0.824 60.510 61.300 0.057 0.000 1.119 171 I CB 1.235 39.356 38.000 0.201 0.000 1.289 171 I HN 0.584 nan 8.210 nan 0.000 0.438 172 L N 5.468 126.663 121.223 -0.047 0.000 2.289 172 L HA 0.390 4.730 4.340 0.001 0.000 0.285 172 L C 0.033 176.671 176.870 -0.387 0.000 1.049 172 L CA -0.449 54.232 54.840 -0.265 0.000 0.804 172 L CB 1.104 42.979 42.059 -0.308 0.000 1.195 172 L HN 0.527 nan 8.230 nan 0.000 0.428 173 H N 4.220 122.931 119.070 -0.599 0.000 2.638 173 H HA 0.335 4.892 4.556 0.001 0.000 0.317 173 H C -1.518 173.468 175.328 -0.570 0.000 1.006 173 H CA -0.635 55.140 56.048 -0.454 0.000 1.222 173 H CB 0.962 30.530 29.762 -0.324 0.000 1.419 173 H HN 0.340 nan 8.280 nan 0.000 0.489 174 F N 4.599 124.406 119.950 -0.239 0.000 2.361 174 F HA 0.196 4.723 4.527 0.001 0.000 0.364 174 F C 0.548 176.366 175.800 0.031 0.000 1.120 174 F CA -0.574 57.391 58.000 -0.059 0.000 1.102 174 F CB 0.587 39.465 39.000 -0.203 0.000 1.183 174 F HN 0.528 nan 8.300 nan 0.000 0.476 175 H N 3.694 122.844 119.070 0.133 0.000 2.638 175 H HA 0.219 4.776 4.556 0.001 0.000 0.303 175 H C -1.322 174.087 175.328 0.136 0.000 1.034 175 H CA -0.942 55.124 56.048 0.030 0.000 1.225 175 H CB 0.666 30.395 29.762 -0.055 0.000 1.394 175 H HN 0.637 nan 8.280 nan 0.000 0.477 176 Y N 5.014 125.331 120.300 0.028 0.000 2.486 176 Y HA 0.005 4.555 4.550 0.001 0.000 0.348 176 Y C 1.201 177.062 175.900 -0.065 0.000 1.000 176 Y CA 0.094 58.030 58.100 -0.274 0.000 1.253 176 Y CB 0.861 38.986 38.460 -0.559 0.000 1.140 176 Y HN 0.717 nan 8.280 nan 0.000 0.526 177 T N -1.660 112.839 114.554 -0.092 0.000 3.107 177 T HA -0.005 4.346 4.350 0.001 0.000 0.249 177 T C 0.916 175.685 174.700 0.115 0.000 1.096 177 T CA 0.672 62.709 62.100 -0.104 0.000 1.012 177 T CB -0.276 68.424 68.868 -0.280 0.000 0.977 177 T HN 0.630 nan 8.240 nan 0.000 0.527 178 T N -2.691 112.032 114.554 0.281 0.000 3.296 178 T HA 0.255 4.605 4.350 0.001 0.000 0.285 178 T C -0.611 174.310 174.700 0.368 0.000 1.014 178 T CA -0.801 61.465 62.100 0.278 0.000 0.920 178 T CB -0.333 68.658 68.868 0.204 0.000 1.143 178 T HN 0.361 nan 8.240 nan 0.000 0.522 179 W N 3.954 125.354 121.300 0.168 0.000 2.282 179 W HA 0.520 5.181 4.660 0.001 0.000 0.322 179 W C -3.175 173.307 176.519 -0.062 0.000 1.011 179 W CA -3.438 53.871 57.345 -0.060 0.000 1.392 179 W CB 1.082 30.356 29.460 -0.310 0.000 1.215 179 W HN 0.085 nan 8.180 nan 0.000 0.394 180 P HA -0.006 nan 4.420 nan 0.000 0.271 180 P C -0.159 177.172 177.300 0.050 0.000 1.218 180 P CA 0.332 63.519 63.100 0.145 0.000 0.780 180 P CB 0.762 32.538 31.700 0.127 0.000 0.901 181 D N 3.129 123.501 120.400 -0.047 0.000 2.417 181 D HA -0.031 4.609 4.640 0.001 0.000 0.250 181 D C 0.046 176.268 176.300 -0.131 0.000 1.166 181 D CA -0.179 53.660 54.000 -0.269 0.000 0.881 181 D CB -0.298 40.311 40.800 -0.318 0.000 1.164 181 D HN 0.353 nan 8.370 nan 0.000 0.467 182 F N -0.066 119.851 119.950 -0.055 0.000 2.884 182 F HA -0.141 4.386 4.527 0.001 0.000 0.294 182 F C 1.100 176.896 175.800 -0.007 0.000 0.723 182 F CA 0.909 58.884 58.000 -0.042 0.000 1.294 182 F CB -1.591 37.385 39.000 -0.041 0.000 1.551 182 F HN 0.669 nan 8.300 nan 0.000 0.363 183 G N -0.599 108.289 108.800 0.146 0.000 3.016 183 G HA2 0.792 4.752 3.960 0.001 0.000 0.270 183 G HA3 0.792 4.752 3.960 0.001 0.000 0.270 183 G C -0.561 174.439 174.900 0.167 0.000 1.352 183 G CA -0.133 45.046 45.100 0.131 0.000 1.060 183 G HN 0.681 nan 8.290 nan 0.000 0.538 184 V N -3.137 116.719 119.914 -0.096 0.000 3.046 184 V HA 0.769 4.889 4.120 0.001 0.000 0.316 184 V C -2.718 172.788 176.094 -0.980 0.000 1.104 184 V CA -2.477 59.487 62.300 -0.559 0.000 1.006 184 V CB 1.581 33.064 31.823 -0.567 0.000 1.058 184 V HN 0.536 nan 8.190 nan 0.000 0.440 185 P HA 0.171 nan 4.420 nan 0.000 0.273 185 P C 0.851 177.825 177.300 -0.543 0.000 1.250 185 P CA -0.098 62.279 63.100 -1.204 0.000 0.793 185 P CB 0.561 31.477 31.700 -1.307 0.000 1.011 186 E N 0.205 120.237 120.200 -0.280 0.000 2.097 186 E HA -0.140 4.210 4.350 0.001 0.000 0.196 186 E C -0.085 176.455 176.600 -0.100 0.000 1.000 186 E CA 1.304 57.604 56.400 -0.167 0.000 0.804 186 E CB 0.080 29.663 29.700 -0.194 0.000 0.740 186 E HN 0.542 nan 8.360 nan 0.000 0.454 187 S N -3.020 112.649 115.700 -0.051 0.000 2.627 187 S HA 0.204 4.675 4.470 0.001 0.000 0.268 187 S C -2.633 172.038 174.600 0.119 0.000 1.130 187 S CA -1.066 57.163 58.200 0.048 0.000 0.819 187 S CB 1.468 64.627 63.200 -0.068 0.000 1.100 187 S HN -0.232 nan 8.310 nan 0.000 0.465 188 P HA 0.002 nan 4.420 nan 0.000 0.216 188 P C 1.641 178.780 177.300 -0.267 0.000 1.150 188 P CA 2.240 65.173 63.100 -0.278 0.000 0.837 188 P CB -0.200 31.225 31.700 -0.459 0.000 0.786 189 A N -0.689 121.971 122.820 -0.266 0.000 1.858 189 A HA -0.194 4.127 4.320 0.001 0.000 0.216 189 A C 2.359 179.831 177.584 -0.187 0.000 1.190 189 A CA 2.324 54.172 52.037 -0.314 0.000 0.617 189 A CB -1.550 17.403 19.000 -0.078 0.000 0.827 189 A HN 0.115 nan 8.150 nan 0.000 0.443 190 S N -1.050 114.560 115.700 -0.151 0.000 2.353 190 S HA -0.161 4.309 4.470 0.001 0.000 0.222 190 S C 1.713 176.377 174.600 0.108 0.000 1.035 190 S CA 1.594 59.661 58.200 -0.221 0.000 1.025 190 S CB -0.596 62.246 63.200 -0.597 0.000 0.902 190 S HN 0.615 nan 8.310 nan 0.000 0.440 191 F N 2.245 122.209 119.950 0.024 0.000 2.069 191 F HA -0.101 4.427 4.527 0.001 0.000 0.298 191 F C 1.876 177.759 175.800 0.138 0.000 1.113 191 F CA 1.372 59.454 58.000 0.137 0.000 1.214 191 F CB -0.418 38.594 39.000 0.021 0.000 0.978 191 F HN 0.077 nan 8.300 nan 0.000 0.474 192 L N 0.365 121.552 121.223 -0.059 0.000 2.131 192 L HA -0.258 4.083 4.340 0.001 0.000 0.210 192 L C 2.446 179.226 176.870 -0.150 0.000 1.092 192 L CA 1.621 56.269 54.840 -0.321 0.000 0.759 192 L CB -0.945 40.461 42.059 -1.090 0.000 0.903 192 L HN 0.380 nan 8.230 nan 0.000 0.435 193 N N 0.062 118.737 118.700 -0.041 0.000 2.188 193 N HA -0.229 4.511 4.740 0.001 0.000 0.184 193 N C 2.021 177.589 175.510 0.096 0.000 1.018 193 N CA 1.076 54.232 53.050 0.177 0.000 0.858 193 N CB 0.063 38.729 38.487 0.299 0.000 0.989 193 N HN 0.240 nan 8.380 nan 0.000 0.426 194 F N 1.555 121.434 119.950 -0.118 0.000 2.128 194 F HA -0.075 4.453 4.527 0.001 0.000 0.295 194 F C 2.191 177.836 175.800 -0.258 0.000 1.100 194 F CA 0.567 58.369 58.000 -0.331 0.000 1.260 194 F CB -0.577 38.357 39.000 -0.110 0.000 1.009 194 F HN -0.001 nan 8.300 nan 0.000 0.476 195 L N -0.052 121.036 121.223 -0.224 0.000 1.989 195 L HA -0.209 4.131 4.340 0.001 0.000 0.211 195 L C 2.089 178.750 176.870 -0.350 0.000 1.071 195 L CA 2.040 56.673 54.840 -0.346 0.000 0.749 195 L CB -1.429 40.329 42.059 -0.502 0.000 0.890 195 L HN 0.141 nan 8.230 nan 0.000 0.431 196 F N -0.049 119.770 119.950 -0.219 0.000 2.216 196 F HA -0.182 4.346 4.527 0.001 0.000 0.300 196 F C 2.368 178.072 175.800 -0.159 0.000 1.085 196 F CA 1.430 59.364 58.000 -0.109 0.000 1.326 196 F CB -0.506 38.534 39.000 0.066 0.000 1.027 196 F HN 0.071 nan 8.300 nan 0.000 0.497 197 K N 0.139 120.479 120.400 -0.100 0.000 2.097 197 K HA -0.081 4.240 4.320 0.001 0.000 0.205 197 K C 2.058 178.429 176.600 -0.381 0.000 1.050 197 K CA 0.824 57.015 56.287 -0.161 0.000 0.938 197 K CB -0.673 31.718 32.500 -0.182 0.000 0.718 197 K HN 0.072 nan 8.250 nan 0.000 0.442 198 V N 0.591 120.080 119.914 -0.708 0.000 2.358 198 V HA -0.213 3.908 4.120 0.001 0.000 0.246 198 V C 2.186 177.976 176.094 -0.508 0.000 1.047 198 V CA 1.652 63.338 62.300 -1.024 0.000 1.035 198 V CB -0.368 30.895 31.823 -0.932 0.000 0.658 198 V HN 0.261 nan 8.190 nan 0.000 0.452 199 R N 0.006 120.289 120.500 -0.363 0.000 2.081 199 R HA -0.165 4.176 4.340 0.001 0.000 0.235 199 R C 2.300 178.522 176.300 -0.129 0.000 1.131 199 R CA 1.716 57.665 56.100 -0.252 0.000 0.960 199 R CB -0.291 29.794 30.300 -0.359 0.000 0.856 199 R HN 0.608 nan 8.270 nan 0.000 0.436 200 E N 0.283 120.436 120.200 -0.078 0.000 2.204 200 E HA -0.134 4.216 4.350 0.001 0.000 0.194 200 E C 1.967 178.582 176.600 0.026 0.000 0.989 200 E CA 1.361 57.765 56.400 0.007 0.000 0.824 200 E CB 0.041 29.775 29.700 0.057 0.000 0.756 200 E HN 0.346 nan 8.360 nan 0.000 0.477 201 S N -0.561 115.148 115.700 0.015 0.000 2.423 201 S HA -0.025 4.446 4.470 0.001 0.000 0.231 201 S C 1.790 176.456 174.600 0.109 0.000 1.014 201 S CA 0.747 59.013 58.200 0.110 0.000 0.965 201 S CB 0.020 63.381 63.200 0.269 0.000 0.785 201 S HN 0.390 nan 8.310 nan 0.000 0.495 202 G N 0.129 108.972 108.800 0.072 0.000 2.159 202 G HA2 -0.259 3.701 3.960 0.001 0.000 0.227 202 G HA3 -0.259 3.701 3.960 0.001 0.000 0.227 202 G C 0.873 175.881 174.900 0.181 0.000 0.986 202 G CA 0.405 45.574 45.100 0.114 0.000 0.651 202 G HN 0.559 nan 8.290 nan 0.000 0.523 203 S N -0.207 115.561 115.700 0.114 0.000 2.423 203 S HA 0.088 4.558 4.470 0.001 0.000 0.231 203 S C 2.059 176.712 174.600 0.088 0.000 1.014 203 S CA 1.228 59.493 58.200 0.108 0.000 0.965 203 S CB -0.116 63.185 63.200 0.168 0.000 0.785 203 S HN 0.522 nan 8.310 nan 0.000 0.495 204 L N 0.967 122.207 121.223 0.028 0.000 2.592 204 L HA 0.213 4.554 4.340 0.001 0.000 0.227 204 L C 1.105 177.958 176.870 -0.030 0.000 1.127 204 L CA -0.234 54.593 54.840 -0.023 0.000 0.884 204 L CB -0.238 41.777 42.059 -0.073 0.000 1.065 204 L HN 0.134 nan 8.230 nan 0.000 0.457 205 S N 1.602 117.314 115.700 0.021 0.000 2.563 205 S HA 0.067 4.538 4.470 0.001 0.000 0.284 205 S C -1.003 173.552 174.600 -0.076 0.000 1.331 205 S CA -0.998 57.178 58.200 -0.042 0.000 1.047 205 S CB 0.678 63.834 63.200 -0.073 0.000 0.859 205 S HN 0.082 nan 8.310 nan 0.000 0.514 206 P HA -0.066 nan 4.420 nan 0.000 0.234 206 P C 0.588 177.817 177.300 -0.119 0.000 1.167 206 P CA 0.739 63.779 63.100 -0.101 0.000 0.763 206 P CB -0.177 31.469 31.700 -0.090 0.000 0.835 207 E N -0.872 119.210 120.200 -0.196 0.000 2.481 207 E HA -0.057 4.293 4.350 0.001 0.000 0.195 207 E C 0.120 176.558 176.600 -0.270 0.000 1.047 207 E CA 0.047 56.297 56.400 -0.251 0.000 0.867 207 E CB -0.491 29.014 29.700 -0.325 0.000 0.858 207 E HN 0.415 nan 8.360 nan 0.000 0.513 208 H N -0.462 118.573 119.070 -0.058 0.000 2.676 208 H HA 0.520 5.077 4.556 0.001 0.000 0.352 208 H C 0.438 175.721 175.328 -0.076 0.000 1.193 208 H CA -0.911 55.099 56.048 -0.063 0.000 1.243 208 H CB 1.659 31.392 29.762 -0.048 0.000 1.751 208 H HN 0.156 nan 8.280 nan 0.000 0.567 209 G N 0.493 109.331 108.800 0.063 0.000 2.651 209 G HA2 0.213 4.173 3.960 0.001 0.000 0.260 209 G HA3 0.213 4.173 3.960 0.001 0.000 0.260 209 G C -2.409 172.475 174.900 -0.027 0.000 1.216 209 G CA -1.069 44.020 45.100 -0.018 0.000 0.913 209 G HN 0.341 nan 8.290 nan 0.000 0.535 210 P HA 0.118 nan 4.420 nan 0.000 0.268 210 P C 0.265 177.538 177.300 -0.045 0.000 1.205 210 P CA -0.417 62.634 63.100 -0.081 0.000 0.771 210 P CB 0.943 32.591 31.700 -0.087 0.000 0.858 211 V N 4.606 124.509 119.914 -0.018 0.000 2.843 211 V HA 0.045 4.166 4.120 0.001 0.000 0.305 211 V C -0.229 175.892 176.094 0.044 0.000 1.065 211 V CA -0.011 62.312 62.300 0.039 0.000 1.116 211 V CB 0.763 32.646 31.823 0.100 0.000 0.968 211 V HN 0.155 nan 8.190 nan 0.000 0.487 212 V N 7.340 127.264 119.914 0.017 0.000 2.383 212 V HA 0.372 4.493 4.120 0.001 0.000 0.275 212 V C -0.034 176.094 176.094 0.056 0.000 1.036 212 V CA -0.274 62.018 62.300 -0.014 0.000 0.889 212 V CB 1.412 33.139 31.823 -0.162 0.000 0.985 212 V HN 0.693 nan 8.190 nan 0.000 0.459 213 V N 5.703 125.654 119.914 0.061 0.000 2.513 213 V HA 0.682 4.803 4.120 0.001 0.000 0.299 213 V C -0.437 175.689 176.094 0.053 0.000 1.035 213 V CA -0.539 61.763 62.300 0.003 0.000 0.889 213 V CB 1.658 33.477 31.823 -0.007 0.000 0.988 213 V HN 1.169 nan 8.190 nan 0.000 0.440 214 H N 2.302 121.312 119.070 -0.100 0.000 3.042 214 H HA 0.811 5.368 4.556 0.001 0.000 0.346 214 H C -0.452 174.787 175.328 -0.149 0.000 1.294 214 H CA -0.284 55.700 56.048 -0.106 0.000 1.141 214 H CB 1.373 31.089 29.762 -0.077 0.000 1.872 214 H HN 0.811 nan 8.280 nan 0.000 0.541 215 C N 0.060 119.339 119.300 -0.036 0.000 4.318 215 C HA 0.651 5.112 4.460 0.001 0.000 0.283 215 C C 1.798 176.841 174.990 0.088 0.000 4.596 215 C CA 0.185 59.126 59.018 -0.129 0.000 1.683 215 C CB 0.912 28.474 27.740 -0.298 0.000 5.427 215 C HN 0.841 nan 8.230 nan 0.000 0.521 216 S N 0.313 116.012 115.700 -0.002 0.000 2.341 216 S HA 0.164 4.634 4.470 0.001 0.000 0.216 216 S C 1.876 176.578 174.600 0.170 0.000 1.034 216 S CA 1.556 59.811 58.200 0.092 0.000 0.964 216 S CB -0.726 62.530 63.200 0.093 0.000 0.882 216 S HN 1.114 nan 8.310 nan 0.000 0.469 217 A N -0.453 122.469 122.820 0.170 0.000 2.081 217 A HA 0.501 4.822 4.320 0.001 0.000 0.214 217 A C 1.567 179.199 177.584 0.080 0.000 1.158 217 A CA 0.970 53.156 52.037 0.249 0.000 0.724 217 A CB -0.762 18.334 19.000 0.159 0.000 0.826 217 A HN 1.414 nan 8.150 nan 0.000 0.463 218 G N -0.443 108.360 108.800 0.005 0.000 2.149 218 G HA2 -0.246 3.715 3.960 0.001 0.000 0.235 218 G HA3 -0.246 3.715 3.960 0.001 0.000 0.235 218 G C 0.587 175.463 174.900 -0.041 0.000 1.018 218 G CA 0.751 45.841 45.100 -0.017 0.000 0.728 218 G HN 1.318 nan 8.290 nan 0.000 0.508 219 I N -4.940 115.588 120.570 -0.070 0.000 4.547 219 I HA 0.448 4.619 4.170 0.001 0.000 0.303 219 I C 1.970 178.035 176.117 -0.086 0.000 1.188 219 I CA 0.814 62.081 61.300 -0.055 0.000 1.320 219 I CB -0.457 37.532 38.000 -0.019 0.000 1.495 219 I HN 0.071 nan 8.210 nan 0.000 0.462 220 G N 1.853 110.557 108.800 -0.159 0.000 2.616 220 G HA2 -0.076 3.884 3.960 0.001 0.000 0.215 220 G HA3 -0.076 3.884 3.960 0.001 0.000 0.215 220 G C 1.638 176.363 174.900 -0.292 0.000 1.284 220 G CA 0.814 45.796 45.100 -0.197 0.000 0.823 220 G HN 0.230 nan 8.290 nan 0.000 0.569 221 R N 0.251 120.427 120.500 -0.541 0.000 2.096 221 R HA 0.007 4.348 4.340 0.001 0.000 0.235 221 R C 3.058 178.996 176.300 -0.603 0.000 1.127 221 R CA 1.344 56.857 56.100 -0.979 0.000 0.968 221 R CB -0.343 29.073 30.300 -1.474 0.000 0.861 221 R HN 0.298 nan 8.270 nan 0.000 0.440 222 S N -0.087 115.395 115.700 -0.363 0.000 2.370 222 S HA -0.119 4.351 4.470 0.001 0.000 0.226 222 S C 2.001 176.570 174.600 -0.052 0.000 1.033 222 S CA 1.392 59.489 58.200 -0.172 0.000 1.011 222 S CB -0.412 62.715 63.200 -0.121 0.000 0.852 222 S HN 0.636 nan 8.310 nan 0.000 0.457 223 G N 1.077 109.836 108.800 -0.068 0.000 2.408 223 G HA2 -0.162 3.799 3.960 0.001 0.000 0.217 223 G HA3 -0.162 3.799 3.960 0.001 0.000 0.217 223 G C 1.446 176.360 174.900 0.024 0.000 1.150 223 G CA 1.404 46.496 45.100 -0.014 0.000 0.776 223 G HN 0.492 nan 8.290 nan 0.000 0.542 224 T N 0.762 115.339 114.554 0.039 0.000 2.746 224 T HA -0.107 4.243 4.350 0.001 0.000 0.267 224 T C 1.919 176.743 174.700 0.208 0.000 1.039 224 T CA 1.059 63.231 62.100 0.120 0.000 1.142 224 T CB -0.294 68.715 68.868 0.236 0.000 0.866 224 T HN 0.238 nan 8.240 nan 0.000 0.444 225 F N 1.540 121.610 119.950 0.199 0.000 2.069 225 F HA -0.197 4.331 4.527 0.001 0.000 0.298 225 F C 2.452 178.338 175.800 0.144 0.000 1.113 225 F CA 1.030 59.267 58.000 0.396 0.000 1.214 225 F CB -0.703 38.459 39.000 0.271 0.000 0.978 225 F HN 0.158 nan 8.300 nan 0.000 0.474 226 C N 0.017 119.329 119.300 0.019 0.000 2.440 226 C HA -0.105 4.356 4.460 0.001 0.000 0.278 226 C C 2.627 177.452 174.990 -0.276 0.000 1.295 226 C CA 0.678 59.459 59.018 -0.396 0.000 1.738 226 C CB -1.454 25.905 27.740 -0.634 0.000 1.987 226 C HN 0.633 nan 8.230 nan 0.000 0.492 227 L N 2.066 123.222 121.223 -0.112 0.000 2.017 227 L HA -0.045 4.295 4.340 0.001 0.000 0.208 227 L C 2.610 179.442 176.870 -0.063 0.000 1.073 227 L CA 2.403 57.211 54.840 -0.054 0.000 0.745 227 L CB -1.118 40.941 42.059 0.001 0.000 0.894 227 L HN 0.268 nan 8.230 nan 0.000 0.432 228 A N -0.748 122.032 122.820 -0.066 0.000 1.865 228 A HA -0.299 4.021 4.320 0.001 0.000 0.217 228 A C 2.142 179.684 177.584 -0.069 0.000 1.191 228 A CA 2.000 54.003 52.037 -0.057 0.000 0.623 228 A CB -1.178 17.820 19.000 -0.004 0.000 0.826 228 A HN 0.567 nan 8.150 nan 0.000 0.444 229 D N -1.140 119.170 120.400 -0.150 0.000 2.123 229 D HA -0.117 4.523 4.640 0.001 0.000 0.196 229 D C 1.955 178.237 176.300 -0.030 0.000 0.992 229 D CA 2.003 55.909 54.000 -0.157 0.000 0.833 229 D CB -0.222 40.438 40.800 -0.233 0.000 0.954 229 D HN 0.371 nan 8.370 nan 0.000 0.455 230 T N -1.020 113.540 114.554 0.010 0.000 2.777 230 T HA -0.139 4.212 4.350 0.001 0.000 0.266 230 T C 2.214 176.927 174.700 0.022 0.000 1.040 230 T CA 1.232 63.372 62.100 0.066 0.000 1.141 230 T CB -0.585 68.333 68.868 0.083 0.000 0.868 230 T HN 0.291 nan 8.240 nan 0.000 0.444 231 C N 1.025 120.320 119.300 -0.007 0.000 2.429 231 C HA 0.078 4.538 4.460 0.001 0.000 0.277 231 C C 2.701 177.687 174.990 -0.006 0.000 1.262 231 C CA 0.290 59.298 59.018 -0.017 0.000 1.733 231 C CB -1.398 26.310 27.740 -0.053 0.000 2.010 231 C HN 0.512 nan 8.230 nan 0.000 0.483 232 L N 0.174 121.394 121.223 -0.005 0.000 2.046 232 L HA -0.167 4.174 4.340 0.001 0.000 0.208 232 L C 2.601 179.484 176.870 0.022 0.000 1.077 232 L CA 1.341 56.195 54.840 0.023 0.000 0.747 232 L CB -0.597 41.479 42.059 0.028 0.000 0.896 232 L HN 0.392 nan 8.230 nan 0.000 0.432 233 L N -0.530 120.695 121.223 0.003 0.000 2.012 233 L HA -0.270 4.071 4.340 0.001 0.000 0.210 233 L C 2.545 179.424 176.870 0.015 0.000 1.073 233 L CA 1.366 56.209 54.840 0.004 0.000 0.748 233 L CB -0.435 41.625 42.059 0.001 0.000 0.891 233 L HN 0.292 nan 8.230 nan 0.000 0.431 234 L N -1.104 120.129 121.223 0.017 0.000 2.083 234 L HA -0.250 4.090 4.340 0.001 0.000 0.209 234 L C 2.613 179.495 176.870 0.020 0.000 1.083 234 L CA 1.303 56.154 54.840 0.019 0.000 0.752 234 L CB -0.337 41.734 42.059 0.019 0.000 0.899 234 L HN 0.349 nan 8.230 nan 0.000 0.433 235 M N -0.896 118.718 119.600 0.023 0.000 2.394 235 M HA -0.192 4.289 4.480 0.001 0.000 0.264 235 M C 1.440 177.762 176.300 0.037 0.000 1.073 235 M CA 1.401 56.718 55.300 0.030 0.000 1.111 235 M CB -0.375 32.246 32.600 0.035 0.000 1.401 235 M HN 0.180 nan 8.290 nan 0.000 0.448 236 D N 0.245 120.668 120.400 0.039 0.000 2.333 236 D HA -0.080 4.560 4.640 0.001 0.000 0.208 236 D C 1.945 178.261 176.300 0.027 0.000 0.984 236 D CA 0.809 54.834 54.000 0.041 0.000 0.873 236 D CB 0.377 41.206 40.800 0.048 0.000 0.935 236 D HN 0.182 nan 8.370 nan 0.000 0.521 237 K N -0.523 119.890 120.400 0.021 0.000 2.262 237 K HA 0.144 4.464 4.320 0.001 0.000 0.200 237 K C 0.414 177.023 176.600 0.016 0.000 1.058 237 K CA -0.227 56.069 56.287 0.015 0.000 0.974 237 K CB 0.411 32.918 32.500 0.012 0.000 0.910 237 K HN -0.089 nan 8.250 nan 0.000 0.484 238 R N 2.067 122.577 120.500 0.017 0.000 2.694 238 R HA -0.001 4.339 4.340 0.001 0.000 0.268 238 R C 1.390 177.700 176.300 0.016 0.000 1.061 238 R CA -0.045 56.065 56.100 0.017 0.000 1.133 238 R CB 0.594 30.905 30.300 0.018 0.000 1.020 238 R HN 0.191 nan 8.270 nan 0.000 0.475 239 K N 1.368 121.777 120.400 0.015 0.000 2.113 239 K HA -0.161 4.160 4.320 0.001 0.000 0.208 239 K C 0.087 176.695 176.600 0.015 0.000 1.047 239 K CA 1.586 57.881 56.287 0.013 0.000 0.928 239 K CB -0.212 32.296 32.500 0.012 0.000 0.716 239 K HN 0.702 nan 8.250 nan 0.000 0.446 240 D N 0.051 120.461 120.400 0.016 0.000 2.736 240 D HA 0.155 4.796 4.640 0.001 0.000 0.243 240 D C -2.305 174.006 176.300 0.019 0.000 1.304 240 D CA -1.934 52.077 54.000 0.017 0.000 0.934 240 D CB 2.135 42.945 40.800 0.017 0.000 1.382 240 D HN -0.162 nan 8.370 nan 0.000 0.571 241 P HA -0.121 nan 4.420 nan 0.000 0.228 241 P C 0.959 178.270 177.300 0.019 0.000 1.151 241 P CA 0.458 63.571 63.100 0.020 0.000 0.770 241 P CB 0.265 31.980 31.700 0.025 0.000 0.786 242 S N -0.063 115.650 115.700 0.022 0.000 2.442 242 S HA -0.062 4.409 4.470 0.001 0.000 0.236 242 S C 1.994 176.610 174.600 0.026 0.000 1.007 242 S CA 1.158 59.374 58.200 0.026 0.000 0.965 242 S CB -0.668 62.549 63.200 0.027 0.000 0.773 242 S HN 0.261 nan 8.310 nan 0.000 0.504 243 S N 0.850 116.564 115.700 0.022 0.000 2.496 243 S HA 0.115 4.586 4.470 0.001 0.000 0.224 243 S C 0.651 175.263 174.600 0.020 0.000 0.996 243 S CA 0.023 58.237 58.200 0.023 0.000 0.927 243 S CB -0.065 63.148 63.200 0.022 0.000 0.774 243 S HN 0.257 nan 8.310 nan 0.000 0.524 244 V N 3.784 123.705 119.914 0.012 0.000 2.425 244 V HA 0.072 4.192 4.120 0.001 0.000 0.276 244 V C 0.037 176.126 176.094 -0.008 0.000 1.017 244 V CA -0.126 62.175 62.300 0.002 0.000 1.062 244 V CB 0.260 32.078 31.823 -0.009 0.000 0.997 244 V HN 0.206 nan 8.190 nan 0.000 0.476 245 D N 4.828 125.232 120.400 0.006 0.000 2.396 245 D HA 0.305 4.945 4.640 0.001 0.000 0.225 245 D C 1.054 177.351 176.300 -0.005 0.000 1.121 245 D CA -0.303 53.705 54.000 0.013 0.000 0.853 245 D CB 1.091 41.917 40.800 0.044 0.000 1.043 245 D HN 0.416 nan 8.370 nan 0.000 0.500 246 I N 3.124 123.645 120.570 -0.082 0.000 2.264 246 I HA -0.305 3.865 4.170 0.001 0.000 0.248 246 I C 2.134 178.278 176.117 0.044 0.000 1.111 246 I CA 0.995 62.233 61.300 -0.104 0.000 1.382 246 I CB -0.037 37.720 38.000 -0.405 0.000 1.060 246 I HN 0.347 nan 8.210 nan 0.000 0.418 247 K N 0.989 121.460 120.400 0.119 0.000 2.057 247 K HA -0.169 4.152 4.320 0.001 0.000 0.207 247 K C 2.111 178.779 176.600 0.113 0.000 1.049 247 K CA 1.255 57.639 56.287 0.161 0.000 0.931 247 K CB -0.175 32.433 32.500 0.180 0.000 0.714 247 K HN 0.319 nan 8.250 nan 0.000 0.440 248 K N 0.728 121.180 120.400 0.088 0.000 2.097 248 K HA -0.064 4.257 4.320 0.001 0.000 0.205 248 K C 2.139 178.792 176.600 0.089 0.000 1.050 248 K CA 0.905 57.239 56.287 0.079 0.000 0.938 248 K CB -0.032 32.507 32.500 0.065 0.000 0.718 248 K HN -0.069 nan 8.250 nan 0.000 0.442 249 V N 1.711 121.672 119.914 0.079 0.000 2.261 249 V HA -0.242 3.879 4.120 0.001 0.000 0.246 249 V C 2.185 178.345 176.094 0.110 0.000 1.047 249 V CA 1.450 63.802 62.300 0.086 0.000 1.015 249 V CB -0.412 31.442 31.823 0.052 0.000 0.642 249 V HN 0.262 nan 8.190 nan 0.000 0.446 250 L N -0.334 120.954 121.223 0.108 0.000 2.079 250 L HA -0.160 4.181 4.340 0.001 0.000 0.210 250 L C 2.156 179.112 176.870 0.142 0.000 1.081 250 L CA 1.835 56.751 54.840 0.127 0.000 0.752 250 L CB -0.605 41.541 42.059 0.146 0.000 0.896 250 L HN 0.214 nan 8.230 nan 0.000 0.433 251 L N -0.915 120.385 121.223 0.127 0.000 2.141 251 L HA -0.208 4.132 4.340 0.001 0.000 0.209 251 L C 2.120 179.077 176.870 0.145 0.000 1.094 251 L CA 1.569 56.480 54.840 0.118 0.000 0.763 251 L CB -0.465 41.646 42.059 0.088 0.000 0.908 251 L HN 0.332 nan 8.230 nan 0.000 0.437 252 D N -0.627 119.875 120.400 0.170 0.000 2.183 252 D HA -0.148 4.492 4.640 0.001 0.000 0.203 252 D C 2.371 178.896 176.300 0.375 0.000 0.969 252 D CA 0.839 54.978 54.000 0.232 0.000 0.842 252 D CB 0.179 41.121 40.800 0.238 0.000 0.957 252 D HN 0.155 nan 8.370 nan 0.000 0.484 253 M N -0.341 119.461 119.600 0.337 0.000 2.086 253 M HA -0.078 4.403 4.480 0.001 0.000 0.261 253 M C 1.946 178.498 176.300 0.419 0.000 1.067 253 M CA 1.210 56.755 55.300 0.408 0.000 1.116 253 M CB -0.132 32.600 32.600 0.220 0.000 1.348 253 M HN -0.100 nan 8.290 nan 0.000 0.407 254 R N 0.342 121.014 120.500 0.286 0.000 2.377 254 R HA -0.077 4.264 4.340 0.001 0.000 0.207 254 R C 1.563 178.094 176.300 0.385 0.000 1.075 254 R CA 0.636 56.908 56.100 0.287 0.000 1.035 254 R CB -0.157 30.265 30.300 0.202 0.000 0.857 254 R HN 0.394 nan 8.270 nan 0.000 0.475 255 K N -0.850 119.712 120.400 0.271 0.000 2.361 255 K HA 0.020 4.341 4.320 0.001 0.000 0.196 255 K C 0.735 177.422 176.600 0.144 0.000 1.039 255 K CA 0.745 57.133 56.287 0.168 0.000 1.001 255 K CB 0.318 32.685 32.500 -0.222 0.000 0.795 255 K HN 0.117 nan 8.250 nan 0.000 0.495 256 F N 0.187 120.437 119.950 0.499 0.000 2.622 256 F HA 0.224 4.752 4.527 0.001 0.000 0.288 256 F C 0.780 176.734 175.800 0.256 0.000 1.120 256 F CA -0.199 58.007 58.000 0.343 0.000 1.423 256 F CB 0.553 39.664 39.000 0.184 0.000 1.127 256 F HN -0.227 nan 8.300 nan 0.000 0.588 257 R N 0.889 121.574 120.500 0.309 0.000 2.566 257 R HA 0.425 4.766 4.340 0.001 0.000 0.271 257 R C -0.853 175.364 176.300 -0.139 0.000 1.071 257 R CA -0.732 55.297 56.100 -0.118 0.000 0.915 257 R CB 1.528 31.815 30.300 -0.021 0.000 1.228 257 R HN 0.105 nan 8.270 nan 0.000 0.449 258 M N 1.895 121.214 119.600 -0.468 0.000 2.228 258 M HA 0.438 4.918 4.480 0.001 0.000 0.326 258 M C 0.915 177.198 176.300 -0.029 0.000 1.122 258 M CA 1.074 56.282 55.300 -0.153 0.000 1.161 258 M CB 0.885 33.363 32.600 -0.204 0.000 1.437 258 M HN 0.799 nan 8.290 nan 0.000 0.465 259 G N 1.559 110.386 108.800 0.045 0.000 2.166 259 G HA2 -0.231 3.730 3.960 0.001 0.000 0.260 259 G HA3 -0.231 3.730 3.960 0.001 0.000 0.260 259 G C -0.000 174.951 174.900 0.085 0.000 0.986 259 G CA 0.308 45.448 45.100 0.066 0.000 0.683 259 G HN 0.781 nan 8.290 nan 0.000 0.527 260 L N 0.420 121.694 121.223 0.085 0.000 2.628 260 L HA 0.292 4.633 4.340 0.001 0.000 0.274 260 L C 1.355 178.305 176.870 0.133 0.000 1.209 260 L CA 0.368 55.258 54.840 0.084 0.000 0.930 260 L CB -0.023 42.090 42.059 0.090 0.000 1.183 260 L HN 0.355 nan 8.230 nan 0.000 0.492 261 I N 3.109 123.737 120.570 0.096 0.000 7.870 261 I HA -0.229 3.942 4.170 0.001 0.000 0.126 261 I C 0.557 176.789 176.117 0.192 0.000 1.847 261 I CA 0.159 61.525 61.300 0.111 0.000 2.037 261 I CB -0.160 37.934 38.000 0.156 0.000 3.728 261 I HN 0.817 nan 8.210 nan 0.000 0.169 262 Q N 3.084 122.945 119.800 0.102 0.000 2.282 262 Q HA 0.161 4.501 4.340 0.001 0.000 0.206 262 Q C 0.698 176.753 176.000 0.093 0.000 0.878 262 Q CA 1.081 57.010 55.803 0.210 0.000 0.944 262 Q CB 1.129 30.026 28.738 0.266 0.000 1.100 262 Q HN 0.848 nan 8.270 nan 0.000 0.509 263 T N -5.164 109.223 114.554 -0.279 0.000 2.900 263 T HA 0.637 4.987 4.350 0.001 0.000 0.303 263 T C 0.683 174.848 174.700 -0.891 0.000 1.142 263 T CA -0.173 61.659 62.100 -0.447 0.000 1.007 263 T CB 1.699 70.493 68.868 -0.124 0.000 1.156 263 T HN -0.106 nan 8.240 nan 0.000 0.490 264 A N 0.777 123.184 122.820 -0.688 0.000 1.972 264 A HA 0.014 4.335 4.320 0.001 0.000 0.219 264 A C 2.093 179.517 177.584 -0.266 0.000 1.169 264 A CA 2.031 53.832 52.037 -0.392 0.000 0.635 264 A CB -1.054 17.949 19.000 0.005 0.000 0.810 264 A HN 0.966 nan 8.150 nan 0.000 0.446 265 E N 0.228 120.288 120.200 -0.233 0.000 2.106 265 E HA -0.189 4.161 4.350 0.001 0.000 0.192 265 E C 2.049 178.540 176.600 -0.182 0.000 0.984 265 E CA 1.712 57.982 56.400 -0.216 0.000 0.806 265 E CB -0.335 29.287 29.700 -0.130 0.000 0.750 265 E HN 0.719 nan 8.360 nan 0.000 0.458 266 Q N -0.663 119.041 119.800 -0.159 0.000 2.172 266 Q HA -0.079 4.262 4.340 0.001 0.000 0.200 266 Q C 2.040 178.019 176.000 -0.036 0.000 0.964 266 Q CA 1.010 56.772 55.803 -0.069 0.000 0.855 266 Q CB -0.078 28.632 28.738 -0.047 0.000 0.918 266 Q HN 0.276 nan 8.270 nan 0.000 0.444 267 L N 0.884 122.046 121.223 -0.101 0.000 2.027 267 L HA -0.143 4.198 4.340 0.001 0.000 0.206 267 L C 2.343 179.209 176.870 -0.007 0.000 1.074 267 L CA 1.730 56.600 54.840 0.050 0.000 0.745 267 L CB -0.411 41.746 42.059 0.164 0.000 0.898 267 L HN 0.032 nan 8.230 nan 0.000 0.433 268 R N -1.370 118.871 120.500 -0.431 0.000 2.091 268 R HA -0.261 4.080 4.340 0.001 0.000 0.238 268 R C 2.373 178.500 176.300 -0.288 0.000 1.136 268 R CA 2.065 57.592 56.100 -0.955 0.000 0.959 268 R CB -0.677 28.728 30.300 -1.491 0.000 0.856 268 R HN 0.414 nan 8.270 nan 0.000 0.437 269 F N 1.269 121.040 119.950 -0.298 0.000 2.171 269 F HA -0.153 4.374 4.527 0.001 0.000 0.300 269 F C 2.179 177.847 175.800 -0.220 0.000 1.090 269 F CA 1.823 59.672 58.000 -0.252 0.000 1.293 269 F CB -0.167 38.650 39.000 -0.305 0.000 1.013 269 F HN 0.001 nan 8.300 nan 0.000 0.486 270 S N -0.570 115.142 115.700 0.019 0.000 2.382 270 S HA -0.221 4.250 4.470 0.001 0.000 0.228 270 S C 1.738 176.290 174.600 -0.080 0.000 1.027 270 S CA 1.388 59.560 58.200 -0.046 0.000 0.991 270 S CB -0.729 62.499 63.200 0.046 0.000 0.823 270 S HN 0.453 nan 8.310 nan 0.000 0.469 271 Y N 1.824 122.058 120.300 -0.110 0.000 2.114 271 Y HA -0.068 4.483 4.550 0.001 0.000 0.284 271 Y C 2.202 177.945 175.900 -0.262 0.000 1.143 271 Y CA 0.884 58.961 58.100 -0.038 0.000 1.135 271 Y CB -0.649 37.976 38.460 0.275 0.000 0.980 271 Y HN 0.146 nan 8.280 nan 0.000 0.499 272 L N -1.025 120.044 121.223 -0.257 0.000 1.989 272 L HA -0.312 4.028 4.340 0.001 0.000 0.211 272 L C 2.673 179.228 176.870 -0.526 0.000 1.071 272 L CA 1.379 55.906 54.840 -0.523 0.000 0.749 272 L CB -0.982 40.694 42.059 -0.638 0.000 0.890 272 L HN 0.247 nan 8.230 nan 0.000 0.431 273 A N -0.525 121.888 122.820 -0.679 0.000 1.908 273 A HA -0.156 4.165 4.320 0.001 0.000 0.218 273 A C 2.288 179.711 177.584 -0.268 0.000 1.181 273 A CA 1.924 53.642 52.037 -0.531 0.000 0.627 273 A CB -0.818 17.842 19.000 -0.567 0.000 0.818 273 A HN 0.232 nan 8.150 nan 0.000 0.445 274 V N 0.069 119.855 119.914 -0.214 0.000 2.358 274 V HA -0.237 3.884 4.120 0.001 0.000 0.246 274 V C 2.407 178.453 176.094 -0.080 0.000 1.047 274 V CA 1.892 64.123 62.300 -0.115 0.000 1.035 274 V CB -0.691 31.054 31.823 -0.129 0.000 0.658 274 V HN 0.562 nan 8.190 nan 0.000 0.452 275 I N 0.179 120.675 120.570 -0.124 0.000 2.179 275 I HA -0.239 3.932 4.170 0.001 0.000 0.242 275 I C 2.644 178.744 176.117 -0.028 0.000 1.088 275 I CA 1.824 63.074 61.300 -0.084 0.000 1.357 275 I CB -0.311 37.595 38.000 -0.157 0.000 1.051 275 I HN 0.345 nan 8.210 nan 0.000 0.409 276 E N 1.426 121.580 120.200 -0.077 0.000 2.072 276 E HA -0.155 4.196 4.350 0.001 0.000 0.191 276 E C 2.157 178.865 176.600 0.181 0.000 0.985 276 E CA 1.670 58.084 56.400 0.023 0.000 0.801 276 E CB -0.578 29.050 29.700 -0.121 0.000 0.750 276 E HN 0.377 nan 8.360 nan 0.000 0.452 277 G N -0.051 108.787 108.800 0.062 0.000 2.471 277 G HA2 -0.169 3.792 3.960 0.001 0.000 0.219 277 G HA3 -0.169 3.792 3.960 0.001 0.000 0.219 277 G C 1.633 176.733 174.900 0.333 0.000 1.125 277 G CA 0.835 46.064 45.100 0.215 0.000 0.775 277 G HN 0.433 nan 8.290 nan 0.000 0.548 278 A N 1.014 123.959 122.820 0.208 0.000 1.933 278 A HA 0.003 4.324 4.320 0.001 0.000 0.218 278 A C 2.273 179.986 177.584 0.214 0.000 1.175 278 A CA 1.881 54.022 52.037 0.173 0.000 0.628 278 A CB -0.341 18.714 19.000 0.091 0.000 0.814 278 A HN 0.371 nan 8.150 nan 0.000 0.444 279 K N -1.110 119.460 120.400 0.283 0.000 2.020 279 K HA -0.155 4.165 4.320 0.001 0.000 0.212 279 K C 0.343 177.060 176.600 0.195 0.000 1.050 279 K CA 1.575 58.015 56.287 0.256 0.000 0.929 279 K CB -0.334 32.408 32.500 0.405 0.000 0.714 279 K HN 0.491 nan 8.250 nan 0.000 0.443 280 F N 0.177 120.161 119.950 0.056 0.000 2.843 280 F HA 0.206 4.733 4.527 0.001 0.000 0.290 280 F C 1.149 176.974 175.800 0.042 0.000 1.221 280 F CA 0.183 58.138 58.000 -0.075 0.000 1.413 280 F CB -0.170 38.579 39.000 -0.418 0.000 1.019 280 F HN 0.015 nan 8.300 nan 0.000 0.512 281 I N -1.317 119.376 120.570 0.206 0.000 5.010 281 I HA 0.028 4.199 4.170 0.001 0.000 0.329 281 I C 0.847 177.015 176.117 0.085 0.000 1.229 281 I CA 0.259 61.666 61.300 0.177 0.000 1.399 281 I CB 0.477 38.603 38.000 0.211 0.000 1.459 281 I HN -0.146 nan 8.210 nan 0.000 0.500 282 M N 1.624 121.258 119.600 0.056 0.000 3.533 282 M HA 0.343 4.824 4.480 0.001 0.000 0.217 282 M C 1.288 177.568 176.300 -0.033 0.000 1.269 282 M CA 0.167 55.476 55.300 0.015 0.000 1.435 282 M CB -1.162 31.449 32.600 0.017 0.000 1.105 282 M HN 0.424 nan 8.290 nan 0.000 0.555 283 G N 1.000 109.775 108.800 -0.042 0.000 2.579 283 G HA2 -0.310 3.651 3.960 0.001 0.000 0.222 283 G HA3 -0.310 3.651 3.960 0.001 0.000 0.222 283 G C 0.799 175.606 174.900 -0.155 0.000 1.201 283 G CA 0.377 45.429 45.100 -0.079 0.000 0.710 283 G HN 0.446 nan 8.290 nan 0.000 0.516 284 D N 1.682 121.937 120.400 -0.243 0.000 2.379 284 D HA 0.237 4.878 4.640 0.001 0.000 0.243 284 D C 2.203 178.119 176.300 -0.640 0.000 1.088 284 D CA 1.127 54.861 54.000 -0.443 0.000 0.925 284 D CB -0.435 40.030 40.800 -0.559 0.000 0.888 284 D HN 0.359 nan 8.370 nan 0.000 0.529 285 S N -1.152 114.334 115.700 -0.356 0.000 2.465 285 S HA -0.148 4.323 4.470 0.001 0.000 0.241 285 S C 1.983 176.446 174.600 -0.227 0.000 1.000 285 S CA 0.640 58.698 58.200 -0.236 0.000 0.964 285 S CB -0.098 63.064 63.200 -0.063 0.000 0.763 285 S HN 0.270 nan 8.310 nan 0.000 0.512 286 S N 0.901 116.453 115.700 -0.247 0.000 2.469 286 S HA -0.033 4.438 4.470 0.001 0.000 0.238 286 S C 1.188 175.678 174.600 -0.184 0.000 0.998 286 S CA 0.798 58.892 58.200 -0.178 0.000 0.957 286 S CB -0.097 63.009 63.200 -0.157 0.000 0.764 286 S HN 0.432 nan 8.310 nan 0.000 0.514 287 V N 1.454 121.195 119.914 -0.288 0.000 3.043 287 V HA 0.203 4.324 4.120 0.001 0.000 0.357 287 V C 1.550 177.675 176.094 0.052 0.000 1.372 287 V CA -0.264 61.935 62.300 -0.168 0.000 1.214 287 V CB -0.013 31.676 31.823 -0.224 0.000 1.224 287 V HN 0.352 nan 8.190 nan 0.000 0.507 288 Q N 1.229 121.015 119.800 -0.024 0.000 2.248 288 Q HA -0.256 4.084 4.340 0.001 0.000 0.208 288 Q C 1.372 177.163 176.000 -0.348 0.000 0.984 288 Q CA 1.770 57.362 55.803 -0.352 0.000 0.875 288 Q CB 0.072 28.622 28.738 -0.313 0.000 0.910 288 Q HN 0.656 nan 8.270 nan 0.000 0.433 289 D N 0.179 120.504 120.400 -0.126 0.000 2.351 289 D HA -0.176 4.465 4.640 0.001 0.000 0.216 289 D C 1.591 177.871 176.300 -0.034 0.000 0.968 289 D CA 0.589 54.563 54.000 -0.043 0.000 0.899 289 D CB -0.040 40.753 40.800 -0.012 0.000 0.907 289 D HN 0.461 nan 8.370 nan 0.000 0.514 290 Q N -0.351 119.388 119.800 -0.103 0.000 2.124 290 Q HA -0.155 4.185 4.340 0.001 0.000 0.202 290 Q C 1.741 177.751 176.000 0.017 0.000 0.977 290 Q CA 1.083 56.855 55.803 -0.052 0.000 0.850 290 Q CB 0.085 28.799 28.738 -0.040 0.000 0.901 290 Q HN 0.307 nan 8.270 nan 0.000 0.429 291 W N 0.913 122.136 121.300 -0.129 0.000 2.409 291 W HA -0.055 4.605 4.660 0.001 0.000 0.299 291 W C 2.116 178.611 176.519 -0.041 0.000 1.203 291 W CA 0.801 58.057 57.345 -0.149 0.000 1.298 291 W CB -0.830 28.479 29.460 -0.251 0.000 1.127 291 W HN 0.211 nan 8.180 nan 0.000 0.528 292 K N 0.677 121.212 120.400 0.224 0.000 2.147 292 K HA -0.236 4.084 4.320 0.001 0.000 0.205 292 K C 1.898 178.594 176.600 0.160 0.000 1.049 292 K CA 1.902 58.308 56.287 0.199 0.000 0.936 292 K CB -0.009 32.585 32.500 0.156 0.000 0.722 292 K HN -0.141 nan 8.250 nan 0.000 0.446 293 E N 0.495 120.767 120.200 0.120 0.000 2.051 293 E HA -0.089 4.261 4.350 0.001 0.000 0.189 293 E C 1.787 178.448 176.600 0.101 0.000 0.979 293 E CA 0.856 57.324 56.400 0.113 0.000 0.803 293 E CB -0.117 29.634 29.700 0.086 0.000 0.761 293 E HN 0.185 nan 8.360 nan 0.000 0.451 294 L N 0.750 122.006 121.223 0.055 0.000 2.131 294 L HA -0.105 4.236 4.340 0.001 0.000 0.210 294 L C 2.297 178.967 176.870 -0.333 0.000 1.092 294 L CA 1.855 56.663 54.840 -0.054 0.000 0.759 294 L CB -0.887 41.177 42.059 0.007 0.000 0.903 294 L HN 0.213 nan 8.230 nan 0.000 0.435 295 S N -2.603 112.997 115.700 -0.167 0.000 2.522 295 S HA -0.117 4.354 4.470 0.001 0.000 0.227 295 S C 1.094 175.596 174.600 -0.162 0.000 0.986 295 S CA 0.526 58.590 58.200 -0.228 0.000 0.929 295 S CB -0.293 62.973 63.200 0.111 0.000 0.769 295 S HN 0.553 nan 8.310 nan 0.000 0.529 296 H N 0.781 119.937 119.070 0.144 0.000 4.823 296 H HA -0.283 4.274 4.556 0.001 0.000 0.064 296 H C 1.127 176.552 175.328 0.162 0.000 0.599 296 H CA 1.785 57.909 56.048 0.126 0.000 0.956 296 H CB -1.862 27.956 29.762 0.094 0.000 0.432 296 H HN 0.564 nan 8.280 nan 0.000 0.798 297 E N 0.735 121.160 120.200 0.374 0.000 5.235 297 E HA -0.269 4.082 4.350 0.001 0.000 0.181 297 E C -0.305 176.342 176.600 0.078 0.000 1.139 297 E CA 2.163 58.700 56.400 0.228 0.000 1.955 297 E CB -0.553 29.271 29.700 0.206 0.000 1.828 297 E HN 0.630 nan 8.360 nan 0.000 0.385 298 D N 0.000 120.460 120.400 0.099 0.000 6.856 298 D HA 0.000 4.641 4.640 0.001 0.000 0.175 298 D CA 0.000 54.025 54.000 0.042 0.000 0.868 298 D CB 0.000 40.819 40.800 0.032 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683