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 1c84_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 LTLISEDIKT DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE DMRKFRMGLI QTADQLRFSY 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 0.000 176.670 176.600 0.117 0.000 1.382 2 E CA 0.000 56.446 56.400 0.077 0.000 0.976 2 E CB 0.000 29.741 29.700 0.069 0.000 0.812 3 M N 0.487 120.171 119.600 0.141 0.000 2.460 3 M HA 0.174 4.655 4.480 0.002 0.000 0.263 3 M C 1.315 177.814 176.300 0.333 0.000 1.071 3 M CA 1.538 56.984 55.300 0.244 0.000 1.096 3 M CB 0.055 32.765 32.600 0.182 0.000 1.408 3 M HN 0.528 nan 8.290 nan 0.000 0.463 4 E N 1.270 121.598 120.200 0.213 0.000 2.102 4 E HA -0.072 4.279 4.350 0.002 0.000 0.190 4 E C 1.947 178.663 176.600 0.194 0.000 0.971 4 E CA 0.528 57.040 56.400 0.188 0.000 0.821 4 E CB 0.201 29.955 29.700 0.090 0.000 0.777 4 E HN 0.530 nan 8.360 nan 0.000 0.460 5 K N 0.743 121.226 120.400 0.138 0.000 2.044 5 K HA -0.258 4.063 4.320 0.002 0.000 0.210 5 K C 2.163 178.828 176.600 0.107 0.000 1.049 5 K CA 1.872 58.224 56.287 0.107 0.000 0.927 5 K CB -0.098 32.446 32.500 0.073 0.000 0.713 5 K HN 0.131 nan 8.250 nan 0.000 0.443 6 E N 0.172 120.452 120.200 0.134 0.000 2.058 6 E HA -0.246 4.105 4.350 0.002 0.000 0.194 6 E C 1.848 178.464 176.600 0.026 0.000 0.997 6 E CA 1.365 57.817 56.400 0.086 0.000 0.801 6 E CB -0.298 29.499 29.700 0.161 0.000 0.746 6 E HN 0.267 nan 8.360 nan 0.000 0.450 7 F N 1.998 121.962 119.950 0.023 0.000 2.043 7 F HA -0.288 4.240 4.527 0.002 0.000 0.297 7 F C 2.160 177.988 175.800 0.048 0.000 1.118 7 F CA 2.528 60.559 58.000 0.052 0.000 1.202 7 F CB -0.156 38.941 39.000 0.163 0.000 0.965 7 F HN 0.127 nan 8.300 nan 0.000 0.482 8 E N -0.417 119.940 120.200 0.263 0.000 2.072 8 E HA -0.265 4.086 4.350 0.002 0.000 0.191 8 E C 2.176 178.767 176.600 -0.016 0.000 0.985 8 E CA 1.209 57.691 56.400 0.137 0.000 0.801 8 E CB -0.679 29.119 29.700 0.163 0.000 0.750 8 E HN 0.610 nan 8.360 nan 0.000 0.452 9 Q N 0.698 120.472 119.800 -0.043 0.000 2.082 9 Q HA -0.223 4.118 4.340 0.002 0.000 0.211 9 Q C 2.329 178.187 176.000 -0.238 0.000 1.002 9 Q CA 1.908 57.642 55.803 -0.115 0.000 0.868 9 Q CB -0.252 28.419 28.738 -0.111 0.000 0.931 9 Q HN 0.323 nan 8.270 nan 0.000 0.414 10 I N 0.072 120.385 120.570 -0.428 0.000 2.202 10 I HA -0.255 3.916 4.170 0.002 0.000 0.242 10 I C 1.897 177.624 176.117 -0.650 0.000 1.091 10 I CA 1.024 61.858 61.300 -0.777 0.000 1.368 10 I CB -0.321 36.699 38.000 -1.633 0.000 1.058 10 I HN 0.162 nan 8.210 nan 0.000 0.410 11 D N 1.410 121.565 120.400 -0.408 0.000 2.108 11 D HA -0.250 4.391 4.640 0.002 0.000 0.190 11 D C 2.149 178.408 176.300 -0.068 0.000 0.995 11 D CA 1.733 55.688 54.000 -0.075 0.000 0.834 11 D CB -0.294 40.474 40.800 -0.053 0.000 0.967 11 D HN 0.325 nan 8.370 nan 0.000 0.446 12 K N 0.225 120.586 120.400 -0.066 0.000 2.173 12 K HA -0.137 4.185 4.320 0.002 0.000 0.207 12 K C 0.905 177.466 176.600 -0.065 0.000 1.046 12 K CA 1.761 58.023 56.287 -0.042 0.000 0.929 12 K CB -0.238 32.245 32.500 -0.029 0.000 0.720 12 K HN 0.187 nan 8.250 nan 0.000 0.453 13 S N 0.095 115.724 115.700 -0.117 0.000 2.449 13 S HA 0.298 4.769 4.470 0.002 0.000 0.237 13 S C 0.439 174.962 174.600 -0.129 0.000 1.214 13 S CA -0.349 57.785 58.200 -0.110 0.000 1.226 13 S CB 0.401 63.529 63.200 -0.119 0.000 0.904 13 S HN 0.439 nan 8.310 nan 0.000 0.490 14 G N 1.830 110.573 108.800 -0.095 0.000 2.629 14 G HA2 -0.083 3.878 3.960 0.002 0.000 0.332 14 G HA3 -0.083 3.878 3.960 0.002 0.000 0.332 14 G C 0.469 175.309 174.900 -0.100 0.000 0.255 14 G CA 0.437 45.500 45.100 -0.061 0.000 1.157 14 G HN 1.053 nan 8.290 nan 0.000 0.437 15 S N -0.229 115.316 115.700 -0.259 0.000 2.952 15 S HA 0.149 4.620 4.470 0.002 0.000 0.251 15 S C 1.200 175.632 174.600 -0.280 0.000 1.021 15 S CA -0.392 57.673 58.200 -0.225 0.000 1.067 15 S CB -0.146 62.910 63.200 -0.239 0.000 1.002 15 S HN 0.652 nan 8.310 nan 0.000 0.574 16 W N 2.595 123.830 121.300 -0.109 0.000 2.290 16 W HA -0.268 4.393 4.660 0.002 0.000 0.323 16 W C 2.686 179.210 176.519 0.008 0.000 1.260 16 W CA 1.657 58.950 57.345 -0.087 0.000 1.266 16 W CB -0.497 28.886 29.460 -0.129 0.000 1.149 16 W HN 0.513 nan 8.180 nan 0.000 0.482 17 A N 0.091 123.034 122.820 0.206 0.000 1.933 17 A HA -0.053 4.268 4.320 0.002 0.000 0.218 17 A C 2.000 179.669 177.584 0.141 0.000 1.175 17 A CA 2.362 54.509 52.037 0.182 0.000 0.628 17 A CB -1.276 17.792 19.000 0.114 0.000 0.814 17 A HN 0.236 nan 8.150 nan 0.000 0.444 18 A N 0.441 123.296 122.820 0.058 0.000 1.832 18 A HA -0.015 4.306 4.320 0.002 0.000 0.214 18 A C 1.929 179.519 177.584 0.011 0.000 1.200 18 A CA 1.551 53.595 52.037 0.012 0.000 0.610 18 A CB -0.679 18.302 19.000 -0.031 0.000 0.842 18 A HN 0.360 nan 8.150 nan 0.000 0.444 19 I N -1.053 119.505 120.570 -0.020 0.000 2.130 19 I HA -0.338 3.833 4.170 0.002 0.000 0.241 19 I C 2.398 178.572 176.117 0.096 0.000 1.023 19 I CA 2.352 63.657 61.300 0.009 0.000 1.293 19 I CB -1.907 36.069 38.000 -0.041 0.000 1.001 19 I HN 0.587 nan 8.210 nan 0.000 0.407 20 Y N 1.482 121.821 120.300 0.065 0.000 2.181 20 Y HA -0.273 4.278 4.550 0.002 0.000 0.288 20 Y C 2.806 178.706 175.900 0.001 0.000 1.146 20 Y CA 2.026 60.170 58.100 0.073 0.000 1.164 20 Y CB -0.515 38.014 38.460 0.116 0.000 0.982 20 Y HN 0.308 nan 8.280 nan 0.000 0.515 21 Q N 0.002 119.733 119.800 -0.115 0.000 2.096 21 Q HA -0.231 4.110 4.340 0.002 0.000 0.204 21 Q C 1.823 177.691 176.000 -0.220 0.000 0.982 21 Q CA 1.782 57.446 55.803 -0.232 0.000 0.850 21 Q CB -0.226 28.460 28.738 -0.088 0.000 0.901 21 Q HN 0.493 nan 8.270 nan 0.000 0.422 22 D N 0.677 121.018 120.400 -0.098 0.000 2.106 22 D HA -0.176 4.465 4.640 0.002 0.000 0.191 22 D C 1.871 178.121 176.300 -0.084 0.000 0.997 22 D CA 1.077 55.044 54.000 -0.057 0.000 0.834 22 D CB -0.326 40.461 40.800 -0.021 0.000 0.956 22 D HN 0.240 nan 8.370 nan 0.000 0.448 23 I N 0.700 121.207 120.570 -0.105 0.000 2.145 23 I HA -0.333 3.838 4.170 0.002 0.000 0.244 23 I C 2.565 178.565 176.117 -0.196 0.000 1.075 23 I CA 1.343 62.573 61.300 -0.117 0.000 1.332 23 I CB -0.314 37.643 38.000 -0.073 0.000 1.033 23 I HN 0.017 nan 8.210 nan 0.000 0.410 24 R N -0.319 119.948 120.500 -0.388 0.000 2.075 24 R HA -0.149 4.192 4.340 0.002 0.000 0.232 24 R C 2.353 178.494 176.300 -0.265 0.000 1.126 24 R CA 1.185 57.033 56.100 -0.421 0.000 0.963 24 R CB -0.512 29.388 30.300 -0.666 0.000 0.858 24 R HN 0.537 nan 8.270 nan 0.000 0.435 25 H N 0.889 119.898 119.070 -0.101 0.000 2.268 25 H HA -0.211 4.346 4.556 0.002 0.000 0.288 25 H C 1.776 177.068 175.328 -0.060 0.000 1.088 25 H CA 1.863 57.870 56.048 -0.068 0.000 1.182 25 H CB -0.674 29.055 29.762 -0.054 0.000 1.348 25 H HN 0.372 nan 8.280 nan 0.000 0.499 26 E N 1.226 121.449 120.200 0.039 0.000 2.152 26 E HA 0.177 4.528 4.350 0.002 0.000 0.192 26 E C 1.151 177.745 176.600 -0.010 0.000 0.983 26 E CA 0.277 56.682 56.400 0.008 0.000 0.818 26 E CB 0.085 29.786 29.700 0.002 0.000 0.758 26 E HN 0.407 nan 8.360 nan 0.000 0.467 27 A N 1.682 124.497 122.820 -0.007 0.000 2.587 27 A HA -0.002 4.319 4.320 0.002 0.000 0.233 27 A C 0.424 177.979 177.584 -0.048 0.000 1.049 27 A CA 0.128 52.165 52.037 -0.001 0.000 0.754 27 A CB 0.229 19.242 19.000 0.021 0.000 0.977 27 A HN 0.054 nan 8.150 nan 0.000 0.509 28 S N 0.618 116.256 115.700 -0.103 0.000 2.566 28 S HA 0.222 4.694 4.470 0.002 0.000 0.280 28 S C -0.075 174.310 174.600 -0.360 0.000 1.343 28 S CA 0.224 58.204 58.200 -0.366 0.000 1.036 28 S CB 0.378 63.286 63.200 -0.487 0.000 0.866 28 S HN 0.716 nan 8.310 nan 0.000 0.526 29 D N 1.024 121.051 120.400 -0.622 0.000 2.473 29 D HA 0.507 5.149 4.640 0.002 0.000 0.253 29 D C -1.373 174.524 176.300 -0.672 0.000 1.233 29 D CA -0.326 53.407 54.000 -0.445 0.000 0.908 29 D CB 0.330 41.020 40.800 -0.184 0.000 1.170 29 D HN 0.167 nan 8.370 nan 0.000 0.558 30 F N 2.531 122.102 119.950 -0.632 0.000 2.575 30 F HA 0.555 5.083 4.527 0.002 0.000 0.330 30 F C -1.604 174.114 175.800 -0.136 0.000 1.056 30 F CA -2.256 55.460 58.000 -0.472 0.000 0.964 30 F CB 0.794 39.429 39.000 -0.607 0.000 1.258 30 F HN 0.113 nan 8.300 nan 0.000 0.484 31 P HA 0.032 nan 4.420 nan 0.000 0.265 31 P C -0.503 176.950 177.300 0.256 0.000 1.187 31 P CA 0.007 63.212 63.100 0.175 0.000 0.766 31 P CB 0.259 32.030 31.700 0.117 0.000 0.820 32 C N 2.746 122.175 119.300 0.216 0.000 2.660 32 C HA 0.289 4.750 4.460 0.002 0.000 0.265 32 C C 1.997 177.037 174.990 0.083 0.000 1.573 32 C CA -0.458 58.673 59.018 0.189 0.000 1.751 32 C CB -1.408 26.446 27.740 0.190 0.000 3.033 32 C HN 0.578 nan 8.230 nan 0.000 0.511 33 R N 1.385 121.926 120.500 0.068 0.000 2.113 33 R HA -0.132 4.209 4.340 0.002 0.000 0.244 33 R C 2.044 178.325 176.300 -0.031 0.000 1.142 33 R CA 1.631 57.745 56.100 0.022 0.000 0.953 33 R CB -0.736 29.580 30.300 0.028 0.000 0.860 33 R HN 0.482 nan 8.270 nan 0.000 0.438 34 V N 0.481 120.375 119.914 -0.033 0.000 2.343 34 V HA -0.247 3.874 4.120 0.002 0.000 0.247 34 V C 2.298 178.167 176.094 -0.375 0.000 1.051 34 V CA 1.933 64.159 62.300 -0.124 0.000 1.036 34 V CB -0.908 30.892 31.823 -0.038 0.000 0.654 34 V HN 0.474 nan 8.190 nan 0.000 0.451 35 A N -0.651 121.947 122.820 -0.371 0.000 1.940 35 A HA -0.182 4.139 4.320 0.002 0.000 0.219 35 A C 2.042 179.427 177.584 -0.331 0.000 1.176 35 A CA 1.548 53.267 52.037 -0.529 0.000 0.631 35 A CB -0.299 18.656 19.000 -0.076 0.000 0.814 35 A HN 0.388 nan 8.150 nan 0.000 0.446 36 K N -0.402 119.895 120.400 -0.172 0.000 2.417 36 K HA 0.253 4.574 4.320 0.002 0.000 0.196 36 K C -0.247 176.295 176.600 -0.097 0.000 1.023 36 K CA -0.303 55.928 56.287 -0.094 0.000 1.122 36 K CB -0.281 32.201 32.500 -0.030 0.000 0.850 36 K HN 0.266 nan 8.250 nan 0.000 0.521 37 L N 2.679 123.813 121.223 -0.148 0.000 2.453 37 L HA 0.050 4.391 4.340 0.002 0.000 0.272 37 L C -1.130 175.691 176.870 -0.082 0.000 1.182 37 L CA -1.345 53.433 54.840 -0.103 0.000 0.858 37 L CB 0.392 42.381 42.059 -0.118 0.000 1.120 37 L HN -0.031 nan 8.230 nan 0.000 0.474 38 P HA -0.155 nan 4.420 nan 0.000 0.223 38 P C 1.239 178.527 177.300 -0.020 0.000 1.151 38 P CA 0.758 63.843 63.100 -0.026 0.000 0.787 38 P CB 0.159 31.852 31.700 -0.013 0.000 0.788 39 K N 0.291 120.678 120.400 -0.023 0.000 2.286 39 K HA -0.138 4.183 4.320 0.002 0.000 0.203 39 K C 0.926 177.527 176.600 0.001 0.000 1.045 39 K CA 1.266 57.548 56.287 -0.008 0.000 0.935 39 K CB -0.385 32.109 32.500 -0.010 0.000 0.737 39 K HN -0.020 nan 8.250 nan 0.000 0.460 40 N N 0.600 119.276 118.700 -0.041 0.000 2.203 40 N HA 0.024 4.765 4.740 0.002 0.000 0.207 40 N C 0.612 176.134 175.510 0.020 0.000 1.130 40 N CA 0.133 53.168 53.050 -0.025 0.000 0.861 40 N CB 0.643 38.943 38.487 -0.313 0.000 1.005 40 N HN 0.200 nan 8.380 nan 0.000 0.507 41 K N 1.839 122.245 120.400 0.009 0.000 2.001 41 K HA -0.137 4.184 4.320 0.002 0.000 0.214 41 K C 1.282 177.908 176.600 0.044 0.000 1.050 41 K CA 1.711 58.010 56.287 0.020 0.000 0.934 41 K CB 0.031 32.539 32.500 0.014 0.000 0.718 41 K HN 0.201 nan 8.250 nan 0.000 0.443 42 N N 0.225 118.956 118.700 0.052 0.000 2.515 42 N HA -0.089 4.652 4.740 0.002 0.000 0.191 42 N C 0.543 176.102 175.510 0.082 0.000 1.182 42 N CA 0.634 53.716 53.050 0.053 0.000 0.879 42 N CB 0.035 38.550 38.487 0.046 0.000 0.984 42 N HN 0.182 nan 8.380 nan 0.000 0.453 43 R N -0.758 119.823 120.500 0.135 0.000 2.334 43 R HA 0.224 4.565 4.340 0.002 0.000 0.216 43 R C -0.492 175.898 176.300 0.149 0.000 0.905 43 R CA -0.103 56.104 56.100 0.178 0.000 1.064 43 R CB 0.135 30.625 30.300 0.316 0.000 1.046 43 R HN 0.172 nan 8.270 nan 0.000 0.508 44 N N 0.514 119.278 118.700 0.106 0.000 2.342 44 N HA 0.120 4.862 4.740 0.002 0.000 0.293 44 N C 0.070 175.561 175.510 -0.032 0.000 1.026 44 N CA -0.245 52.852 53.050 0.078 0.000 0.857 44 N CB 2.082 40.637 38.487 0.113 0.000 1.256 44 N HN -0.003 nan 8.380 nan 0.000 0.484 45 R N 1.747 122.168 120.500 -0.132 0.000 2.100 45 R HA 0.052 4.393 4.340 0.002 0.000 0.220 45 R C -0.420 175.575 176.300 -0.510 0.000 1.091 45 R CA 1.157 57.024 56.100 -0.387 0.000 0.986 45 R CB 0.236 30.175 30.300 -0.601 0.000 0.888 45 R HN 0.469 nan 8.270 nan 0.000 0.444 46 Y N 0.005 120.331 120.300 0.043 0.000 2.331 46 Y HA 0.338 4.890 4.550 0.003 0.000 0.334 46 Y C 0.789 176.717 175.900 0.047 0.000 0.960 46 Y CA -1.165 56.963 58.100 0.047 0.000 1.130 46 Y CB 1.455 39.945 38.460 0.050 0.000 1.164 46 Y HN -0.138 nan 8.280 nan 0.000 0.458 47 R N 0.795 121.411 120.500 0.194 0.000 2.190 47 R HA -0.263 4.078 4.340 0.002 0.000 0.255 47 R C -0.016 176.358 176.300 0.123 0.000 1.143 47 R CA 2.488 58.664 56.100 0.127 0.000 0.965 47 R CB 0.088 30.452 30.300 0.107 0.000 0.889 47 R HN 0.758 nan 8.270 nan 0.000 0.448 48 D N -0.999 119.487 120.400 0.143 0.000 2.363 48 D HA 0.127 4.768 4.640 0.002 0.000 0.214 48 D C -0.799 175.560 176.300 0.099 0.000 1.093 48 D CA 0.182 54.243 54.000 0.103 0.000 0.837 48 D CB 0.909 41.757 40.800 0.079 0.000 0.948 48 D HN -0.061 nan 8.370 nan 0.000 0.507 49 V N 0.869 120.866 119.914 0.139 0.000 2.380 49 V HA 0.445 4.566 4.120 0.002 0.000 0.286 49 V C -0.242 175.912 176.094 0.101 0.000 1.015 49 V CA -0.515 61.850 62.300 0.108 0.000 0.834 49 V CB 1.679 33.588 31.823 0.144 0.000 1.009 49 V HN -0.120 nan 8.190 nan 0.000 0.428 50 S N 6.075 121.804 115.700 0.049 0.000 2.549 50 S HA 0.685 5.156 4.470 0.002 0.000 0.280 50 S C -2.957 171.620 174.600 -0.038 0.000 1.109 50 S CA -1.247 56.988 58.200 0.058 0.000 0.905 50 S CB 2.673 65.923 63.200 0.083 0.000 1.081 50 S HN 0.559 nan 8.310 nan 0.000 0.477 51 P HA 0.307 nan 4.420 nan 0.000 0.276 51 P C -0.848 176.472 177.300 0.034 0.000 1.235 51 P CA -0.407 62.666 63.100 -0.047 0.000 0.772 51 P CB 0.002 31.746 31.700 0.073 0.000 0.871 52 F N 1.340 121.321 119.950 0.051 0.000 2.545 52 F HA 0.013 4.541 4.527 0.002 0.000 0.348 52 F C 1.888 177.683 175.800 -0.008 0.000 1.163 52 F CA 0.305 58.326 58.000 0.036 0.000 1.331 52 F CB -0.450 38.560 39.000 0.016 0.000 1.138 52 F HN 0.336 nan 8.300 nan 0.000 0.602 53 D N 0.155 120.707 120.400 0.253 0.000 2.149 53 D HA -0.175 4.466 4.640 0.002 0.000 0.201 53 D C 2.027 178.400 176.300 0.123 0.000 0.972 53 D CA 1.878 55.973 54.000 0.158 0.000 0.835 53 D CB -0.379 40.504 40.800 0.139 0.000 0.966 53 D HN 0.806 nan 8.370 nan 0.000 0.476 54 H N 0.521 119.643 119.070 0.085 0.000 2.456 54 H HA -0.015 4.542 4.556 0.002 0.000 0.296 54 H C 1.527 176.896 175.328 0.068 0.000 1.079 54 H CA 1.855 57.901 56.048 -0.003 0.000 1.322 54 H CB -0.178 29.471 29.762 -0.190 0.000 1.388 54 H HN 0.042 nan 8.280 nan 0.000 0.538 55 S N 0.160 115.702 115.700 -0.264 0.000 2.666 55 S HA 0.136 4.607 4.470 0.002 0.000 0.239 55 S C 0.722 175.327 174.600 0.009 0.000 1.031 55 S CA -0.694 57.469 58.200 -0.063 0.000 1.015 55 S CB -0.003 63.164 63.200 -0.053 0.000 0.981 55 S HN 0.629 nan 8.310 nan 0.000 0.547 56 R N 1.456 121.967 120.500 0.019 0.000 2.679 56 R HA 0.237 4.578 4.340 0.002 0.000 0.268 56 R C -0.241 176.068 176.300 0.016 0.000 1.044 56 R CA -0.432 55.685 56.100 0.028 0.000 1.105 56 R CB 0.068 30.421 30.300 0.088 0.000 0.989 56 R HN 0.131 nan 8.270 nan 0.000 0.447 57 I N 2.988 123.540 120.570 -0.029 0.000 2.452 57 I HA 0.049 4.220 4.170 0.002 0.000 0.287 57 I C 0.469 176.565 176.117 -0.036 0.000 1.079 57 I CA 0.024 61.300 61.300 -0.041 0.000 1.387 57 I CB 0.591 38.532 38.000 -0.099 0.000 1.404 57 I HN 0.639 nan 8.210 nan 0.000 0.522 58 K N 6.639 127.053 120.400 0.023 0.000 2.234 58 K HA 0.443 4.765 4.320 0.002 0.000 0.282 58 K C -0.443 176.189 176.600 0.054 0.000 1.039 58 K CA -0.615 55.699 56.287 0.045 0.000 0.928 58 K CB 1.105 33.656 32.500 0.085 0.000 1.039 58 K HN 0.393 nan 8.250 nan 0.000 0.470 59 L N 3.326 124.548 121.223 -0.002 0.000 2.426 59 L HA 0.079 4.420 4.340 0.002 0.000 0.271 59 L C 0.654 177.607 176.870 0.138 0.000 1.169 59 L CA -0.112 54.719 54.840 -0.016 0.000 0.836 59 L CB 0.112 42.129 42.059 -0.070 0.000 1.112 59 L HN 0.614 nan 8.230 nan 0.000 0.465 60 H N 2.379 121.457 119.070 0.012 0.000 2.983 60 H HA 0.075 4.632 4.556 0.001 0.000 0.222 60 H C -0.170 175.173 175.328 0.025 0.000 1.828 60 H CA -0.462 55.601 56.048 0.025 0.000 1.309 60 H CB -0.082 29.707 29.762 0.045 0.000 1.644 60 H HN 0.525 nan 8.280 nan 0.000 0.561 61 Q N 0.047 119.917 119.800 0.117 0.000 2.365 61 Q HA 0.241 4.582 4.340 0.002 0.000 0.269 61 Q C -0.199 175.833 176.000 0.053 0.000 1.061 61 Q CA -0.857 54.989 55.803 0.071 0.000 0.816 61 Q CB 1.865 30.630 28.738 0.046 0.000 1.325 61 Q HN 0.338 nan 8.270 nan 0.000 0.446 62 E N 1.626 121.853 120.200 0.045 0.000 2.285 62 E HA -0.153 4.198 4.350 0.002 0.000 0.194 62 E C 0.536 177.154 176.600 0.030 0.000 0.997 62 E CA 1.088 57.508 56.400 0.034 0.000 0.845 62 E CB 0.256 29.974 29.700 0.030 0.000 0.782 62 E HN 0.819 nan 8.360 nan 0.000 0.491 63 D N 0.849 121.268 120.400 0.031 0.000 2.097 63 D HA -0.138 4.504 4.640 0.002 0.000 0.197 63 D C 0.214 176.529 176.300 0.025 0.000 0.984 63 D CA 0.929 54.947 54.000 0.030 0.000 0.826 63 D CB 0.319 41.142 40.800 0.037 0.000 0.973 63 D HN -0.041 nan 8.370 nan 0.000 0.460 64 N N -0.571 118.138 118.700 0.015 0.000 3.507 64 N HA -0.025 4.717 4.740 0.002 0.000 0.212 64 N C -1.079 174.422 175.510 -0.015 0.000 1.340 64 N CA -0.091 52.967 53.050 0.013 0.000 0.844 64 N CB 0.468 38.965 38.487 0.017 0.000 1.647 64 N HN 0.005 nan 8.380 nan 0.000 0.694 65 D N 1.149 121.560 120.400 0.019 0.000 2.403 65 D HA -0.127 4.514 4.640 0.002 0.000 0.227 65 D C 0.122 176.422 176.300 -0.000 0.000 0.995 65 D CA 0.515 54.524 54.000 0.015 0.000 0.928 65 D CB -0.395 40.437 40.800 0.053 0.000 0.887 65 D HN 0.471 nan 8.370 nan 0.000 0.529 66 Y N 0.555 120.794 120.300 -0.103 0.000 2.336 66 Y HA 0.452 5.003 4.550 0.001 0.000 0.335 66 Y C -0.635 175.181 175.900 -0.140 0.000 1.046 66 Y CA -1.279 56.766 58.100 -0.092 0.000 1.198 66 Y CB 0.471 38.895 38.460 -0.059 0.000 1.182 66 Y HN -0.023 nan 8.280 nan 0.000 0.502 67 I N 6.289 126.264 120.570 -0.992 0.000 2.582 67 I HA 0.302 4.474 4.170 0.002 0.000 0.292 67 I C -0.952 174.592 176.117 -0.954 0.000 1.066 67 I CA -0.815 59.977 61.300 -0.847 0.000 1.053 67 I CB 1.421 39.180 38.000 -0.402 0.000 1.241 67 I HN 0.642 nan 8.210 nan 0.000 0.421 68 N N 6.547 124.891 118.700 -0.594 0.000 2.498 68 N HA 0.409 5.150 4.740 0.002 0.000 0.277 68 N C -1.202 174.202 175.510 -0.177 0.000 1.208 68 N CA 0.286 53.181 53.050 -0.257 0.000 1.029 68 N CB 0.108 38.567 38.487 -0.046 0.000 1.403 68 N HN 0.670 nan 8.380 nan 0.000 0.500 69 A N 1.540 124.253 122.820 -0.178 0.000 2.574 69 A HA 0.686 5.007 4.320 0.002 0.000 0.297 69 A C -0.968 176.564 177.584 -0.087 0.000 1.062 69 A CA -0.640 51.320 52.037 -0.129 0.000 0.686 69 A CB 1.253 20.150 19.000 -0.173 0.000 1.285 69 A HN 0.360 nan 8.150 nan 0.000 0.403 70 S N 0.267 115.932 115.700 -0.058 0.000 2.548 70 S HA 0.619 5.090 4.470 0.002 0.000 0.286 70 S C -1.065 173.530 174.600 -0.008 0.000 1.098 70 S CA -0.520 57.666 58.200 -0.023 0.000 0.930 70 S CB 1.601 64.792 63.200 -0.015 0.000 1.070 70 S HN 0.966 nan 8.310 nan 0.000 0.480 71 L N 3.120 124.347 121.223 0.007 0.000 2.261 71 L HA 0.485 4.826 4.340 0.002 0.000 0.289 71 L C -1.358 175.468 176.870 -0.074 0.000 1.059 71 L CA -0.296 54.533 54.840 -0.018 0.000 0.816 71 L CB -0.163 41.887 42.059 -0.015 0.000 1.191 71 L HN 0.491 nan 8.230 nan 0.000 0.431 72 I N 5.517 126.027 120.570 -0.100 0.000 2.322 72 I HA 0.233 4.405 4.170 0.002 0.000 0.292 72 I C 0.282 176.116 176.117 -0.472 0.000 1.060 72 I CA 0.083 61.205 61.300 -0.298 0.000 1.309 72 I CB 0.570 38.583 38.000 0.022 0.000 1.415 72 I HN 0.492 nan 8.210 nan 0.000 0.492 73 K N 7.213 126.946 120.400 -1.111 0.000 2.414 73 K HA 0.407 4.728 4.320 0.002 0.000 0.251 73 K C -0.875 175.481 176.600 -0.406 0.000 1.037 73 K CA -0.591 55.331 56.287 -0.607 0.000 0.980 73 K CB 0.535 32.758 32.500 -0.461 0.000 1.280 73 K HN 0.358 nan 8.250 nan 0.000 0.451 74 M N 3.791 123.292 119.600 -0.165 0.000 2.725 74 M HA 0.059 4.540 4.480 0.002 0.000 0.322 74 M C 0.950 177.253 176.300 0.005 0.000 1.393 74 M CA 0.272 55.569 55.300 -0.005 0.000 1.452 74 M CB 0.223 32.871 32.600 0.080 0.000 1.242 74 M HN 0.678 nan 8.290 nan 0.000 0.487 75 E N 2.183 122.410 120.200 0.044 0.000 2.077 75 E HA -0.207 4.144 4.350 0.002 0.000 0.193 75 E C 1.421 178.040 176.600 0.031 0.000 0.989 75 E CA 1.395 57.817 56.400 0.038 0.000 0.800 75 E CB 0.346 30.092 29.700 0.076 0.000 0.746 75 E HN 0.734 nan 8.360 nan 0.000 0.452 76 E N -0.043 120.186 120.200 0.048 0.000 2.015 76 E HA -0.177 4.174 4.350 0.002 0.000 0.191 76 E C 2.018 178.633 176.600 0.026 0.000 0.991 76 E CA 0.885 57.308 56.400 0.038 0.000 0.802 76 E CB -0.175 29.553 29.700 0.047 0.000 0.759 76 E HN 0.289 nan 8.360 nan 0.000 0.447 77 A N 0.743 123.581 122.820 0.029 0.000 2.042 77 A HA -0.237 4.084 4.320 0.002 0.000 0.222 77 A C 0.976 178.552 177.584 -0.012 0.000 1.167 77 A CA 1.709 53.756 52.037 0.017 0.000 0.649 77 A CB -0.360 18.659 19.000 0.032 0.000 0.809 77 A HN 0.521 nan 8.150 nan 0.000 0.457 78 Q N -2.105 117.682 119.800 -0.022 0.000 2.468 78 Q HA -0.208 4.133 4.340 0.002 0.000 0.289 78 Q C 0.006 175.950 176.000 -0.093 0.000 1.299 78 Q CA 1.363 57.138 55.803 -0.047 0.000 0.838 78 Q CB -1.405 27.313 28.738 -0.033 0.000 1.195 78 Q HN 0.852 nan 8.270 nan 0.000 0.456 79 R N -0.127 120.294 120.500 -0.130 0.000 2.621 79 R HA 0.604 4.945 4.340 0.002 0.000 0.284 79 R C -1.393 174.677 176.300 -0.384 0.000 0.998 79 R CA -0.215 55.724 56.100 -0.268 0.000 0.895 79 R CB 2.199 32.327 30.300 -0.287 0.000 1.195 79 R HN 0.067 nan 8.270 nan 0.000 0.450 80 S N 2.503 117.878 115.700 -0.543 0.000 2.548 80 S HA 0.704 5.175 4.470 0.002 0.000 0.286 80 S C -1.841 172.379 174.600 -0.634 0.000 1.098 80 S CA -0.461 57.458 58.200 -0.469 0.000 0.930 80 S CB 0.835 63.879 63.200 -0.261 0.000 1.070 80 S HN 0.466 nan 8.310 nan 0.000 0.480 81 Y N 1.759 122.006 120.300 -0.089 0.000 2.534 81 Y HA 0.542 5.093 4.550 0.002 0.000 0.345 81 Y C -0.290 175.567 175.900 -0.071 0.000 1.031 81 Y CA -0.943 57.126 58.100 -0.051 0.000 1.022 81 Y CB 1.239 39.692 38.460 -0.011 0.000 1.292 81 Y HN 0.488 nan 8.280 nan 0.000 0.459 82 I N 4.483 125.105 120.570 0.087 0.000 2.301 82 I HA 0.269 4.440 4.170 0.002 0.000 0.292 82 I C -0.709 175.420 176.117 0.020 0.000 1.046 82 I CA -0.205 61.102 61.300 0.011 0.000 1.282 82 I CB 0.313 38.271 38.000 -0.071 0.000 1.409 82 I HN 0.314 nan 8.210 nan 0.000 0.484 83 L N 5.670 126.899 121.223 0.011 0.000 2.325 83 L HA 0.697 5.038 4.340 0.002 0.000 0.279 83 L C 0.109 176.963 176.870 -0.026 0.000 1.054 83 L CA -0.355 54.481 54.840 -0.007 0.000 0.804 83 L CB 1.619 43.666 42.059 -0.019 0.000 1.200 83 L HN 0.508 nan 8.230 nan 0.000 0.436 84 T N 0.439 114.990 114.554 -0.006 0.000 2.853 84 T HA 0.281 4.632 4.350 0.002 0.000 0.311 84 T C -1.059 173.644 174.700 0.006 0.000 1.307 84 T CA -0.677 61.408 62.100 -0.024 0.000 1.019 84 T CB 1.895 70.733 68.868 -0.051 0.000 1.264 84 T HN 0.738 nan 8.240 nan 0.000 0.497 85 Q N 1.334 121.116 119.800 -0.030 0.000 2.396 85 Q HA 0.581 4.922 4.340 0.002 0.000 0.221 85 Q C 0.587 176.496 176.000 -0.151 0.000 1.025 85 Q CA -0.793 54.996 55.803 -0.023 0.000 0.946 85 Q CB 0.116 28.838 28.738 -0.027 0.000 1.224 85 Q HN 0.737 nan 8.270 nan 0.000 0.539 86 G N 1.251 109.996 108.800 -0.091 0.000 2.406 86 G HA2 0.335 4.296 3.960 0.002 0.000 0.251 86 G HA3 0.335 4.296 3.960 0.002 0.000 0.251 86 G C -2.421 172.295 174.900 -0.307 0.000 1.271 86 G CA -1.180 43.759 45.100 -0.269 0.000 0.859 86 G HN 0.441 nan 8.290 nan 0.000 0.540 87 P HA 0.021 nan 4.420 nan 0.000 0.264 87 P C 0.148 177.345 177.300 -0.171 0.000 1.183 87 P CA 0.203 63.074 63.100 -0.380 0.000 0.763 87 P CB 0.593 31.912 31.700 -0.635 0.000 0.807 88 L N 6.428 127.579 121.223 -0.121 0.000 2.454 88 L HA 0.268 4.610 4.340 0.002 0.000 0.256 88 L C -1.084 175.759 176.870 -0.044 0.000 1.136 88 L CA -1.713 53.084 54.840 -0.073 0.000 0.804 88 L CB 0.224 42.248 42.059 -0.059 0.000 1.181 88 L HN 0.305 nan 8.230 nan 0.000 0.469 89 P HA -0.102 nan 4.420 nan 0.000 0.222 89 P C 0.370 177.667 177.300 -0.005 0.000 1.147 89 P CA 1.030 64.129 63.100 -0.002 0.000 0.790 89 P CB -0.031 31.668 31.700 -0.002 0.000 0.780 90 N N -1.555 117.127 118.700 -0.030 0.000 2.270 90 N HA 0.018 4.759 4.740 0.002 0.000 0.198 90 N C 0.518 175.902 175.510 -0.210 0.000 1.117 90 N CA 0.648 53.661 53.050 -0.062 0.000 0.845 90 N CB -0.575 37.904 38.487 -0.013 0.000 0.980 90 N HN 0.146 nan 8.380 nan 0.000 0.486 91 T N -4.544 109.897 114.554 -0.188 0.000 3.144 91 T HA 0.199 4.550 4.350 0.002 0.000 0.290 91 T C 1.437 176.016 174.700 -0.202 0.000 0.966 91 T CA -0.179 61.758 62.100 -0.272 0.000 0.907 91 T CB -1.013 67.848 68.868 -0.012 0.000 1.152 91 T HN 0.110 nan 8.240 nan 0.000 0.532 92 C N 1.724 120.942 119.300 -0.137 0.000 2.413 92 C HA 0.154 4.615 4.460 0.002 0.000 0.277 92 C C 3.011 177.839 174.990 -0.269 0.000 1.265 92 C CA 0.941 59.892 59.018 -0.112 0.000 1.752 92 C CB -1.386 26.461 27.740 0.179 0.000 1.998 92 C HN 0.775 nan 8.230 nan 0.000 0.489 93 G N -0.344 108.335 108.800 -0.202 0.000 2.394 93 G HA2 -0.162 3.799 3.960 0.002 0.000 0.214 93 G HA3 -0.162 3.799 3.960 0.002 0.000 0.214 93 G C 1.126 176.013 174.900 -0.021 0.000 1.176 93 G CA 0.712 45.732 45.100 -0.133 0.000 0.786 93 G HN 0.730 nan 8.290 nan 0.000 0.533 94 H N -1.066 117.983 119.070 -0.035 0.000 2.352 94 H HA -0.077 4.480 4.556 0.001 0.000 0.299 94 H C 2.237 177.479 175.328 -0.143 0.000 1.097 94 H CA 1.055 57.059 56.048 -0.072 0.000 1.311 94 H CB -0.165 29.548 29.762 -0.082 0.000 1.377 94 H HN 0.359 nan 8.280 nan 0.000 0.504 95 F N 0.543 120.347 119.950 -0.244 0.000 2.091 95 F HA -0.276 4.252 4.527 0.001 0.000 0.299 95 F C 1.699 177.201 175.800 -0.496 0.000 1.103 95 F CA 1.548 59.253 58.000 -0.491 0.000 1.228 95 F CB -0.410 38.112 39.000 -0.797 0.000 0.984 95 F HN 0.119 nan 8.300 nan 0.000 0.477 96 W N 0.738 121.984 121.300 -0.089 0.000 2.418 96 W HA -0.069 4.591 4.660 0.001 0.000 0.292 96 W C 2.579 179.069 176.519 -0.049 0.000 1.213 96 W CA 1.091 58.382 57.345 -0.091 0.000 1.283 96 W CB -0.550 28.814 29.460 -0.159 0.000 1.119 96 W HN 0.122 nan 8.180 nan 0.000 0.542 97 E N 0.832 121.108 120.200 0.126 0.000 2.058 97 E HA -0.329 4.022 4.350 0.002 0.000 0.194 97 E C 2.142 178.743 176.600 0.001 0.000 0.997 97 E CA 1.893 58.349 56.400 0.093 0.000 0.801 97 E CB -0.398 29.337 29.700 0.057 0.000 0.746 97 E HN 0.291 nan 8.360 nan 0.000 0.450 98 M N 0.394 119.906 119.600 -0.146 0.000 2.080 98 M HA -0.179 4.302 4.480 0.002 0.000 0.260 98 M C 2.129 178.287 176.300 -0.238 0.000 1.068 98 M CA 1.615 56.770 55.300 -0.243 0.000 1.109 98 M CB -0.052 32.346 32.600 -0.338 0.000 1.342 98 M HN 0.105 nan 8.290 nan 0.000 0.405 99 V N 0.268 120.001 119.914 -0.302 0.000 2.252 99 V HA -0.348 3.773 4.120 0.002 0.000 0.249 99 V C 2.179 178.264 176.094 -0.015 0.000 1.056 99 V CA 2.429 64.628 62.300 -0.168 0.000 1.022 99 V CB -1.389 30.357 31.823 -0.128 0.000 0.641 99 V HN 0.759 nan 8.190 nan 0.000 0.445 100 W N 1.197 122.496 121.300 -0.002 0.000 2.292 100 W HA -0.247 4.415 4.660 0.003 0.000 0.330 100 W C 2.535 179.023 176.519 -0.052 0.000 1.264 100 W CA 2.536 59.886 57.345 0.007 0.000 1.235 100 W CB -0.440 29.042 29.460 0.037 0.000 1.164 100 W HN 0.354 nan 8.180 nan 0.000 0.461 101 E N -0.558 119.663 120.200 0.035 0.000 2.110 101 E HA -0.249 4.102 4.350 0.002 0.000 0.193 101 E C 1.976 178.484 176.600 -0.153 0.000 0.988 101 E CA 1.175 57.496 56.400 -0.133 0.000 0.804 101 E CB -0.295 29.090 29.700 -0.525 0.000 0.745 101 E HN 0.246 nan 8.360 nan 0.000 0.458 102 Q N 0.287 119.990 119.800 -0.161 0.000 2.451 102 Q HA 0.014 4.355 4.340 0.002 0.000 0.206 102 Q C 0.066 175.993 176.000 -0.122 0.000 0.947 102 Q CA 0.335 56.063 55.803 -0.124 0.000 0.937 102 Q CB 0.223 28.879 28.738 -0.138 0.000 1.025 102 Q HN 0.200 nan 8.270 nan 0.000 0.511 103 K N 0.651 120.944 120.400 -0.178 0.000 3.071 103 K HA -0.112 4.209 4.320 0.002 0.000 0.265 103 K C -0.634 175.908 176.600 -0.097 0.000 1.060 103 K CA 0.374 56.548 56.287 -0.188 0.000 0.767 103 K CB -1.739 30.672 32.500 -0.148 0.000 1.241 103 K HN 0.121 nan 8.250 nan 0.000 0.486 104 S N -0.034 115.612 115.700 -0.090 0.000 2.592 104 S HA 0.206 4.677 4.470 0.002 0.000 0.271 104 S C 1.219 175.801 174.600 -0.030 0.000 1.326 104 S CA -0.728 57.445 58.200 -0.045 0.000 1.024 104 S CB 1.954 65.120 63.200 -0.058 0.000 0.921 104 S HN 0.440 nan 8.310 nan 0.000 0.527 105 R N 1.025 121.493 120.500 -0.054 0.000 2.195 105 R HA 0.206 4.547 4.340 0.002 0.000 0.197 105 R C 0.765 177.066 176.300 0.003 0.000 0.990 105 R CA 0.378 56.408 56.100 -0.117 0.000 1.048 105 R CB -0.032 29.977 30.300 -0.486 0.000 0.997 105 R HN 0.719 nan 8.270 nan 0.000 0.502 106 G N 0.104 108.929 108.800 0.041 0.000 2.448 106 G HA2 0.544 4.505 3.960 0.002 0.000 0.324 106 G HA3 0.544 4.505 3.960 0.002 0.000 0.324 106 G C -1.598 173.391 174.900 0.149 0.000 1.203 106 G CA -0.400 44.794 45.100 0.158 0.000 0.954 106 G HN 0.011 nan 8.290 nan 0.000 0.480 107 V N 1.133 121.181 119.914 0.223 0.000 2.623 107 V HA 0.442 4.563 4.120 0.002 0.000 0.304 107 V C -0.564 175.574 176.094 0.072 0.000 1.054 107 V CA -0.675 61.737 62.300 0.188 0.000 0.882 107 V CB 1.865 33.922 31.823 0.389 0.000 1.002 107 V HN 0.596 nan 8.190 nan 0.000 0.424 108 V N 5.683 125.564 119.914 -0.055 0.000 2.378 108 V HA 0.508 4.629 4.120 0.002 0.000 0.288 108 V C -0.139 175.745 176.094 -0.351 0.000 1.016 108 V CA -0.357 61.825 62.300 -0.195 0.000 0.840 108 V CB 1.560 33.111 31.823 -0.454 0.000 0.994 108 V HN 0.921 nan 8.190 nan 0.000 0.431 109 M N 5.504 124.859 119.600 -0.408 0.000 2.149 109 M HA 0.503 4.984 4.480 0.002 0.000 0.342 109 M C -0.266 175.853 176.300 -0.303 0.000 1.068 109 M CA -0.329 54.596 55.300 -0.625 0.000 0.991 109 M CB 1.077 33.306 32.600 -0.617 0.000 1.596 109 M HN 0.584 nan 8.290 nan 0.000 0.439 110 L N 4.035 125.010 121.223 -0.412 0.000 2.769 110 L HA 0.293 4.634 4.340 0.002 0.000 0.240 110 L C -0.238 176.501 176.870 -0.219 0.000 1.163 110 L CA -0.282 54.358 54.840 -0.333 0.000 0.962 110 L CB -0.660 41.007 42.059 -0.653 0.000 1.258 110 L HN 0.751 nan 8.230 nan 0.000 0.513 111 N N -0.945 117.710 118.700 -0.074 0.000 2.469 111 N HA 0.501 5.242 4.740 0.002 0.000 0.286 111 N C -0.592 175.075 175.510 0.261 0.000 1.275 111 N CA -0.970 52.095 53.050 0.026 0.000 0.790 111 N CB 1.300 39.776 38.487 -0.019 0.000 1.446 111 N HN -0.120 nan 8.380 nan 0.000 0.501 112 R N 0.059 120.695 120.500 0.226 0.000 2.573 112 R HA 0.367 4.708 4.340 0.002 0.000 0.272 112 R C 0.581 177.033 176.300 0.253 0.000 1.009 112 R CA -0.955 55.316 56.100 0.284 0.000 1.059 112 R CB 1.435 31.837 30.300 0.170 0.000 1.112 112 R HN 0.390 nan 8.270 nan 0.000 0.517 113 V N 1.165 121.244 119.914 0.275 0.000 2.343 113 V HA -0.180 3.941 4.120 0.002 0.000 0.247 113 V C 1.019 177.193 176.094 0.133 0.000 1.051 113 V CA 1.593 64.011 62.300 0.197 0.000 1.036 113 V CB -0.269 31.646 31.823 0.153 0.000 0.654 113 V HN 0.627 nan 8.190 nan 0.000 0.451 114 M N 0.510 120.180 119.600 0.117 0.000 2.114 114 M HA 0.422 4.904 4.480 0.002 0.000 0.332 114 M C -0.872 175.485 176.300 0.094 0.000 1.014 114 M CA 0.241 55.596 55.300 0.091 0.000 0.956 114 M CB 1.136 33.777 32.600 0.069 0.000 1.551 114 M HN 0.164 nan 8.290 nan 0.000 0.427 115 E N 4.178 124.434 120.200 0.093 0.000 2.256 115 E HA 0.334 4.685 4.350 0.002 0.000 0.268 115 E C -0.909 175.743 176.600 0.087 0.000 0.877 115 E CA -0.860 55.594 56.400 0.090 0.000 0.757 115 E CB 1.608 31.363 29.700 0.092 0.000 1.183 115 E HN 0.660 nan 8.360 nan 0.000 0.418 116 K N 1.219 121.666 120.400 0.077 0.000 3.077 116 K HA -0.289 4.032 4.320 0.002 0.000 0.264 116 K C 0.734 177.372 176.600 0.063 0.000 1.008 116 K CA 0.776 57.105 56.287 0.070 0.000 0.740 116 K CB -1.518 31.031 32.500 0.082 0.000 1.273 116 K HN 1.079 nan 8.250 nan 0.000 0.477 117 G N -1.609 107.226 108.800 0.057 0.000 2.234 117 G HA2 -0.352 3.609 3.960 0.002 0.000 0.260 117 G HA3 -0.352 3.609 3.960 0.002 0.000 0.260 117 G C 0.046 174.978 174.900 0.054 0.000 0.987 117 G CA 0.428 45.557 45.100 0.050 0.000 0.625 117 G HN 0.522 nan 8.290 nan 0.000 0.532 118 S N -0.321 115.419 115.700 0.067 0.000 2.600 118 S HA 0.746 5.218 4.470 0.002 0.000 0.300 118 S C -0.203 174.443 174.600 0.078 0.000 1.087 118 S CA -0.845 57.398 58.200 0.072 0.000 0.965 118 S CB 2.126 65.379 63.200 0.088 0.000 1.089 118 S HN 0.427 nan 8.310 nan 0.000 0.496 119 L N 2.830 124.094 121.223 0.068 0.000 2.295 119 L HA 0.320 4.661 4.340 0.002 0.000 0.288 119 L C 1.176 178.091 176.870 0.074 0.000 1.079 119 L CA -0.413 54.465 54.840 0.064 0.000 0.830 119 L CB 0.336 42.420 42.059 0.040 0.000 1.200 119 L HN 0.587 nan 8.230 nan 0.000 0.438 120 K N 1.323 121.782 120.400 0.098 0.000 2.365 120 K HA 0.118 4.439 4.320 0.002 0.000 0.197 120 K C 0.089 176.745 176.600 0.094 0.000 1.042 120 K CA 0.340 56.698 56.287 0.118 0.000 0.987 120 K CB 0.176 32.757 32.500 0.134 0.000 0.779 120 K HN 0.604 nan 8.250 nan 0.000 0.484 121 C N -0.554 118.800 119.300 0.090 0.000 3.292 121 C HA 0.562 5.023 4.460 0.002 0.000 0.368 121 C C -0.930 174.120 174.990 0.100 0.000 1.141 121 C CA -1.105 57.972 59.018 0.099 0.000 1.194 121 C CB 0.793 28.659 27.740 0.210 0.000 1.533 121 C HN 0.437 nan 8.230 nan 0.000 0.532 122 A N 2.888 125.759 122.820 0.085 0.000 2.406 122 A HA 0.517 4.838 4.320 0.002 0.000 0.243 122 A C 0.044 177.695 177.584 0.112 0.000 1.082 122 A CA 0.184 52.271 52.037 0.082 0.000 0.786 122 A CB 0.235 19.278 19.000 0.073 0.000 1.029 122 A HN 1.029 nan 8.150 nan 0.000 0.495 123 Q N 1.122 120.886 119.800 -0.059 0.000 2.553 123 Q HA 0.316 4.657 4.340 0.002 0.000 0.221 123 Q C -0.445 175.383 176.000 -0.286 0.000 1.219 123 Q CA 0.214 55.795 55.803 -0.371 0.000 0.955 123 Q CB -0.399 28.100 28.738 -0.398 0.000 1.399 123 Q HN 0.697 nan 8.270 nan 0.000 0.551 124 Y N 1.297 121.597 120.300 0.000 0.000 2.457 124 Y HA 0.383 4.934 4.550 0.001 0.000 0.263 124 Y C -0.665 175.582 175.900 0.579 0.000 1.164 124 Y CA -1.288 56.978 58.100 0.277 0.000 1.274 124 Y CB -0.381 38.128 38.460 0.082 0.000 1.097 124 Y HN 0.400 nan 8.280 nan 0.000 0.523 125 W N 0.258 121.441 121.300 -0.195 0.000 2.950 125 W HA 0.762 5.423 4.660 0.002 0.000 0.340 125 W C -3.141 173.299 176.519 -0.133 0.000 1.139 125 W CA -3.418 53.855 57.345 -0.120 0.000 1.188 125 W CB 0.757 29.996 29.460 -0.368 0.000 1.426 125 W HN -0.337 nan 8.180 nan 0.000 0.531 126 P HA -0.012 nan 4.420 nan 0.000 0.267 126 P C 0.007 177.223 177.300 -0.140 0.000 1.209 126 P CA 0.523 63.526 63.100 -0.161 0.000 0.763 126 P CB 1.299 32.944 31.700 -0.092 0.000 0.816 127 Q N 1.954 121.612 119.800 -0.236 0.000 2.432 127 Q HA -0.040 4.301 4.340 0.002 0.000 0.205 127 Q C 0.650 176.625 176.000 -0.042 0.000 0.945 127 Q CA 0.872 56.602 55.803 -0.122 0.000 0.924 127 Q CB 0.075 28.702 28.738 -0.184 0.000 1.016 127 Q HN 0.536 nan 8.270 nan 0.000 0.503 128 K N -0.625 119.740 120.400 -0.058 0.000 2.542 128 K HA 0.113 4.434 4.320 0.002 0.000 0.259 128 K C 0.158 176.734 176.600 -0.040 0.000 0.932 128 K CA -0.562 55.703 56.287 -0.037 0.000 0.820 128 K CB 1.204 33.678 32.500 -0.044 0.000 1.345 128 K HN -0.230 nan 8.250 nan 0.000 0.432 129 E N 2.099 122.283 120.200 -0.028 0.000 2.274 129 E HA -0.173 4.178 4.350 0.002 0.000 0.194 129 E C 0.302 176.880 176.600 -0.038 0.000 0.996 129 E CA 1.338 57.721 56.400 -0.029 0.000 0.840 129 E CB -0.062 29.627 29.700 -0.018 0.000 0.772 129 E HN 0.756 nan 8.360 nan 0.000 0.491 130 E N 1.087 121.263 120.200 -0.040 0.000 2.268 130 E HA -0.022 4.330 4.350 0.002 0.000 0.195 130 E C 0.636 177.203 176.600 -0.057 0.000 0.995 130 E CA 0.804 57.178 56.400 -0.043 0.000 0.836 130 E CB 0.037 29.712 29.700 -0.041 0.000 0.763 130 E HN 0.014 nan 8.360 nan 0.000 0.491 131 K N 2.161 122.521 120.400 -0.067 0.000 2.526 131 K HA 0.114 4.435 4.320 0.002 0.000 0.214 131 K C -0.869 175.667 176.600 -0.106 0.000 1.088 131 K CA -0.218 56.017 56.287 -0.087 0.000 1.058 131 K CB 0.600 33.047 32.500 -0.089 0.000 1.653 131 K HN 0.101 nan 8.250 nan 0.000 0.521 132 E N 0.956 121.092 120.200 -0.106 0.000 2.438 132 E HA 0.025 4.376 4.350 0.002 0.000 0.261 132 E C 0.234 176.719 176.600 -0.193 0.000 1.103 132 E CA 0.415 56.734 56.400 -0.135 0.000 0.959 132 E CB 0.405 30.028 29.700 -0.128 0.000 0.958 132 E HN 0.227 nan 8.360 nan 0.000 0.447 133 M N 1.366 120.811 119.600 -0.258 0.000 2.363 133 M HA 0.442 4.923 4.480 0.002 0.000 0.343 133 M C -0.449 175.527 176.300 -0.539 0.000 1.165 133 M CA -0.403 54.628 55.300 -0.448 0.000 1.046 133 M CB 1.105 33.367 32.600 -0.565 0.000 1.648 133 M HN 0.301 nan 8.290 nan 0.000 0.452 134 I N 2.392 122.616 120.570 -0.578 0.000 2.509 134 I HA 0.403 4.574 4.170 0.002 0.000 0.293 134 I C -1.367 174.420 176.117 -0.551 0.000 1.020 134 I CA -0.539 60.490 61.300 -0.452 0.000 1.088 134 I CB 1.777 39.637 38.000 -0.233 0.000 1.267 134 I HN 0.584 nan 8.210 nan 0.000 0.430 135 F N 4.463 124.397 119.950 -0.026 0.000 2.311 135 F HA 0.346 4.873 4.527 0.001 0.000 0.371 135 F C 1.475 177.273 175.800 -0.003 0.000 1.083 135 F CA -0.542 57.463 58.000 0.009 0.000 1.113 135 F CB 0.687 39.730 39.000 0.071 0.000 1.349 135 F HN 0.501 nan 8.300 nan 0.000 0.470 136 E N 1.520 121.776 120.200 0.093 0.000 2.023 136 E HA -0.243 4.108 4.350 0.002 0.000 0.196 136 E C 1.694 178.336 176.600 0.069 0.000 1.003 136 E CA 1.934 58.362 56.400 0.048 0.000 0.809 136 E CB -0.041 29.669 29.700 0.016 0.000 0.755 136 E HN 0.707 nan 8.360 nan 0.000 0.449 137 D N 0.308 120.761 120.400 0.089 0.000 2.133 137 D HA -0.171 4.471 4.640 0.002 0.000 0.195 137 D C 1.840 178.201 176.300 0.101 0.000 0.997 137 D CA 2.145 56.199 54.000 0.090 0.000 0.840 137 D CB -0.738 40.115 40.800 0.090 0.000 0.947 137 D HN 0.284 nan 8.370 nan 0.000 0.452 138 T N -3.731 110.897 114.554 0.123 0.000 3.092 138 T HA 0.110 4.461 4.350 0.002 0.000 0.258 138 T C 0.555 175.285 174.700 0.051 0.000 1.031 138 T CA 0.284 62.442 62.100 0.095 0.000 0.925 138 T CB -1.034 67.904 68.868 0.117 0.000 1.036 138 T HN 0.432 nan 8.240 nan 0.000 0.544 139 N N 0.158 118.894 118.700 0.060 0.000 2.780 139 N HA -0.147 4.594 4.740 0.002 0.000 0.247 139 N C -1.130 174.357 175.510 -0.038 0.000 1.076 139 N CA 0.222 53.273 53.050 0.001 0.000 0.688 139 N CB -1.882 36.589 38.487 -0.026 0.000 0.957 139 N HN 0.610 nan 8.380 nan 0.000 0.551 140 L N 0.032 121.286 121.223 0.053 0.000 2.386 140 L HA 0.482 4.823 4.340 0.002 0.000 0.271 140 L C 0.203 177.123 176.870 0.084 0.000 0.993 140 L CA -0.880 53.984 54.840 0.040 0.000 0.819 140 L CB 1.865 43.998 42.059 0.123 0.000 1.294 140 L HN 0.124 nan 8.230 nan 0.000 0.414 141 K N 2.347 122.741 120.400 -0.011 0.000 2.130 141 K HA 0.664 4.985 4.320 0.002 0.000 0.268 141 K C -1.517 175.050 176.600 -0.054 0.000 0.983 141 K CA -0.692 55.561 56.287 -0.056 0.000 0.893 141 K CB 1.695 34.151 32.500 -0.073 0.000 1.066 141 K HN 0.331 nan 8.250 nan 0.000 0.450 142 L N 2.247 123.403 121.223 -0.111 0.000 2.438 142 L HA 0.425 4.766 4.340 0.002 0.000 0.270 142 L C -1.379 175.410 176.870 -0.135 0.000 0.972 142 L CA 0.005 54.746 54.840 -0.164 0.000 0.831 142 L CB 2.325 44.223 42.059 -0.268 0.000 1.273 142 L HN 0.577 nan 8.230 nan 0.000 0.405 143 T N 4.801 119.295 114.554 -0.099 0.000 2.841 143 T HA 0.459 4.810 4.350 0.002 0.000 0.283 143 T C -0.779 173.895 174.700 -0.043 0.000 1.000 143 T CA -0.472 61.586 62.100 -0.069 0.000 0.977 143 T CB 1.568 70.406 68.868 -0.051 0.000 0.979 143 T HN 0.525 nan 8.240 nan 0.000 0.446 144 L N 4.276 125.483 121.223 -0.027 0.000 2.462 144 L HA 0.231 4.572 4.340 0.002 0.000 0.272 144 L C 0.573 177.439 176.870 -0.007 0.000 1.166 144 L CA 0.229 55.070 54.840 0.000 0.000 0.880 144 L CB -0.135 41.934 42.059 0.016 0.000 1.142 144 L HN 0.624 nan 8.230 nan 0.000 0.473 145 I N 2.422 122.990 120.570 -0.003 0.000 3.339 145 I HA 0.191 4.362 4.170 0.002 0.000 0.285 145 I C 0.618 176.734 176.117 -0.002 0.000 1.201 145 I CA 0.989 62.286 61.300 -0.004 0.000 1.434 145 I CB -0.790 37.208 38.000 -0.003 0.000 1.152 145 I HN 0.803 nan 8.210 nan 0.000 0.443 146 S N 0.754 116.454 115.700 -0.000 0.000 2.710 146 S HA 0.392 4.863 4.470 0.002 0.000 0.274 146 S C -1.271 173.330 174.600 0.001 0.000 1.029 146 S CA -0.986 57.215 58.200 0.001 0.000 0.864 146 S CB 1.402 64.600 63.200 -0.003 0.000 1.103 146 S HN 0.255 nan 8.310 nan 0.000 0.460 147 E N 0.236 120.438 120.200 0.004 0.000 2.393 147 E HA 0.688 5.039 4.350 0.002 0.000 0.273 147 E C -1.928 174.665 176.600 -0.011 0.000 0.918 147 E CA -0.907 55.494 56.400 0.002 0.000 0.773 147 E CB 1.811 31.527 29.700 0.028 0.000 1.275 147 E HN 0.505 nan 8.360 nan 0.000 0.451 148 D N 1.801 122.186 120.400 -0.025 0.000 2.440 148 D HA 0.289 4.930 4.640 0.002 0.000 0.252 148 D C -1.124 175.117 176.300 -0.097 0.000 1.180 148 D CA -0.441 53.532 54.000 -0.046 0.000 0.894 148 D CB 0.645 41.428 40.800 -0.028 0.000 1.111 148 D HN 0.487 nan 8.370 nan 0.000 0.544 149 I N 3.921 124.430 120.570 -0.102 0.000 2.371 149 I HA 0.246 4.417 4.170 0.002 0.000 0.290 149 I C 0.629 176.606 176.117 -0.234 0.000 1.028 149 I CA -0.570 60.641 61.300 -0.150 0.000 1.345 149 I CB 0.721 38.672 38.000 -0.081 0.000 1.407 149 I HN 0.047 nan 8.210 nan 0.000 0.501 150 K N 3.407 123.550 120.400 -0.430 0.000 2.238 150 K HA 0.386 4.707 4.320 0.002 0.000 0.239 150 K C 1.131 177.524 176.600 -0.346 0.000 0.987 150 K CA -0.547 55.444 56.287 -0.493 0.000 0.857 150 K CB 1.290 33.174 32.500 -1.026 0.000 1.154 150 K HN 0.691 nan 8.250 nan 0.000 0.439 151 T N -1.303 113.149 114.554 -0.170 0.000 2.653 151 T HA -0.252 4.099 4.350 0.002 0.000 0.268 151 T C 1.678 176.362 174.700 -0.027 0.000 1.035 151 T CA 2.002 64.082 62.100 -0.033 0.000 1.154 151 T CB -0.527 68.418 68.868 0.129 0.000 0.862 151 T HN 0.734 nan 8.240 nan 0.000 0.441 152 Y N 0.766 120.987 120.300 -0.132 0.000 2.481 152 Y HA 0.557 5.108 4.550 0.002 0.000 0.247 152 Y C 0.186 175.972 175.900 -0.191 0.000 1.151 152 Y CA -2.158 55.855 58.100 -0.144 0.000 1.238 152 Y CB 0.040 38.425 38.460 -0.125 0.000 1.179 152 Y HN 0.497 nan 8.280 nan 0.000 0.524 153 Y N -2.238 117.766 120.300 -0.494 0.000 2.641 153 Y HA 0.745 5.296 4.550 0.002 0.000 0.333 153 Y C -1.582 174.241 175.900 -0.128 0.000 1.174 153 Y CA -1.818 56.081 58.100 -0.335 0.000 1.057 153 Y CB 0.997 39.263 38.460 -0.324 0.000 1.322 153 Y HN -0.131 nan 8.280 nan 0.000 0.457 154 T N 2.708 117.294 114.554 0.053 0.000 2.848 154 T HA 0.634 4.985 4.350 0.002 0.000 0.285 154 T C -1.264 173.529 174.700 0.154 0.000 0.995 154 T CA -0.706 61.401 62.100 0.011 0.000 0.970 154 T CB 1.654 70.571 68.868 0.081 0.000 0.976 154 T HN 0.637 nan 8.240 nan 0.000 0.441 155 V N 4.094 124.041 119.914 0.056 0.000 2.483 155 V HA 0.616 4.737 4.120 0.002 0.000 0.295 155 V C 0.036 176.070 176.094 -0.100 0.000 1.035 155 V CA -0.959 61.295 62.300 -0.077 0.000 0.896 155 V CB 1.482 33.257 31.823 -0.080 0.000 0.986 155 V HN 0.721 nan 8.190 nan 0.000 0.447 156 R N 2.874 123.278 120.500 -0.159 0.000 2.621 156 R HA 0.494 4.835 4.340 0.002 0.000 0.292 156 R C -0.905 175.334 176.300 -0.102 0.000 0.969 156 R CA -0.736 55.320 56.100 -0.074 0.000 0.887 156 R CB 2.561 32.848 30.300 -0.022 0.000 1.180 156 R HN 0.738 nan 8.270 nan 0.000 0.450 157 Q N 3.485 123.250 119.800 -0.057 0.000 2.322 157 Q HA 0.338 4.679 4.340 0.002 0.000 0.256 157 Q C -1.103 174.891 176.000 -0.010 0.000 0.960 157 Q CA -0.328 55.454 55.803 -0.036 0.000 0.934 157 Q CB 0.806 29.528 28.738 -0.026 0.000 1.200 157 Q HN 0.471 nan 8.270 nan 0.000 0.435 158 L N 3.272 124.496 121.223 0.002 0.000 2.317 158 L HA 0.476 4.817 4.340 0.002 0.000 0.281 158 L C -0.154 176.717 176.870 0.001 0.000 1.024 158 L CA -0.649 54.189 54.840 -0.003 0.000 0.810 158 L CB 1.785 43.844 42.059 0.001 0.000 1.240 158 L HN 0.636 nan 8.230 nan 0.000 0.427 159 E N 2.780 122.973 120.200 -0.012 0.000 2.227 159 E HA 0.416 4.767 4.350 0.002 0.000 0.282 159 E C -1.468 175.129 176.600 -0.006 0.000 1.015 159 E CA -0.775 55.631 56.400 0.010 0.000 0.823 159 E CB 1.638 31.344 29.700 0.011 0.000 1.081 159 E HN 0.360 nan 8.360 nan 0.000 0.396 160 L N 4.067 125.327 121.223 0.062 0.000 2.313 160 L HA 0.419 4.760 4.340 0.002 0.000 0.283 160 L C -1.042 175.976 176.870 0.246 0.000 1.013 160 L CA -0.233 54.670 54.840 0.105 0.000 0.816 160 L CB 1.673 43.840 42.059 0.179 0.000 1.236 160 L HN 0.623 nan 8.230 nan 0.000 0.419 161 E N 3.464 123.721 120.200 0.095 0.000 2.165 161 E HA 0.208 4.559 4.350 0.002 0.000 0.266 161 E C -0.983 175.466 176.600 -0.252 0.000 0.889 161 E CA -0.757 55.643 56.400 0.001 0.000 0.756 161 E CB 1.053 30.742 29.700 -0.017 0.000 1.131 161 E HN 0.627 nan 8.360 nan 0.000 0.411 162 N N 5.765 124.092 118.700 -0.623 0.000 2.402 162 N HA 0.015 4.756 4.740 0.002 0.000 0.259 162 N C 0.836 176.138 175.510 -0.347 0.000 1.167 162 N CA 0.175 52.754 53.050 -0.785 0.000 0.949 162 N CB 0.370 37.892 38.487 -1.608 0.000 1.212 162 N HN 0.675 nan 8.380 nan 0.000 0.493 163 L N 2.006 123.092 121.223 -0.228 0.000 2.187 163 L HA -0.185 4.156 4.340 0.002 0.000 0.213 163 L C 1.766 178.570 176.870 -0.109 0.000 1.100 163 L CA 1.092 55.855 54.840 -0.129 0.000 0.765 163 L CB -0.550 41.456 42.059 -0.088 0.000 0.904 163 L HN 0.490 nan 8.230 nan 0.000 0.437 164 T N -1.265 113.208 114.554 -0.135 0.000 2.737 164 T HA -0.132 4.219 4.350 0.002 0.000 0.265 164 T C 1.837 176.501 174.700 -0.061 0.000 1.038 164 T CA 1.948 63.996 62.100 -0.086 0.000 1.144 164 T CB -0.224 68.592 68.868 -0.088 0.000 0.866 164 T HN 0.537 nan 8.240 nan 0.000 0.434 165 T N -0.334 114.175 114.554 -0.074 0.000 3.060 165 T HA 0.129 4.480 4.350 0.002 0.000 0.249 165 T C 0.805 175.498 174.700 -0.011 0.000 1.079 165 T CA -0.045 62.044 62.100 -0.018 0.000 1.013 165 T CB -0.293 68.587 68.868 0.019 0.000 0.975 165 T HN 0.473 nan 8.240 nan 0.000 0.518 166 Q N 1.000 120.773 119.800 -0.046 0.000 2.437 166 Q HA -0.224 4.117 4.340 0.002 0.000 0.274 166 Q C -0.006 176.017 176.000 0.039 0.000 1.165 166 Q CA 0.843 56.634 55.803 -0.021 0.000 0.925 166 Q CB -1.613 27.120 28.738 -0.007 0.000 1.327 166 Q HN 0.826 nan 8.270 nan 0.000 0.505 167 E N 0.455 120.705 120.200 0.082 0.000 2.343 167 E HA 0.313 4.664 4.350 0.002 0.000 0.269 167 E C -0.698 176.114 176.600 0.353 0.000 1.047 167 E CA -0.014 56.522 56.400 0.226 0.000 0.874 167 E CB 1.118 31.010 29.700 0.320 0.000 1.033 167 E HN 0.051 nan 8.360 nan 0.000 0.409 168 T N 3.845 118.599 114.554 0.333 0.000 2.841 168 T HA 0.483 4.835 4.350 0.002 0.000 0.283 168 T C -0.783 174.054 174.700 0.228 0.000 1.000 168 T CA -0.611 61.654 62.100 0.274 0.000 0.977 168 T CB 0.867 69.816 68.868 0.135 0.000 0.979 168 T HN 0.384 nan 8.240 nan 0.000 0.446 169 R N 1.827 122.462 120.500 0.225 0.000 2.795 169 R HA 0.409 4.750 4.340 0.002 0.000 0.275 169 R C -0.836 175.511 176.300 0.079 0.000 0.981 169 R CA -0.940 55.204 56.100 0.074 0.000 0.917 169 R CB 2.456 32.715 30.300 -0.067 0.000 1.202 169 R HN 0.633 nan 8.270 nan 0.000 0.469 170 E N 3.126 123.351 120.200 0.042 0.000 2.200 170 E HA 0.252 4.603 4.350 0.002 0.000 0.283 170 E C -0.638 175.984 176.600 0.038 0.000 1.015 170 E CA -0.506 55.916 56.400 0.037 0.000 0.819 170 E CB 0.747 30.460 29.700 0.021 0.000 1.081 170 E HN 0.277 nan 8.360 nan 0.000 0.397 171 I N 5.527 126.138 120.570 0.068 0.000 2.474 171 I HA 0.307 4.478 4.170 0.002 0.000 0.294 171 I C -0.204 175.953 176.117 0.066 0.000 1.005 171 I CA -0.846 60.522 61.300 0.114 0.000 1.113 171 I CB 1.164 39.326 38.000 0.269 0.000 1.289 171 I HN 0.648 nan 8.210 nan 0.000 0.436 172 L N 5.273 126.519 121.223 0.038 0.000 2.322 172 L HA 0.451 4.792 4.340 0.002 0.000 0.279 172 L C -0.050 176.749 176.870 -0.119 0.000 1.036 172 L CA -0.542 54.216 54.840 -0.137 0.000 0.807 172 L CB 1.413 43.342 42.059 -0.217 0.000 1.226 172 L HN 0.531 nan 8.230 nan 0.000 0.433 173 H N 3.589 122.395 119.070 -0.440 0.000 2.800 173 H HA 0.362 4.919 4.556 0.002 0.000 0.322 173 H C -1.691 173.378 175.328 -0.432 0.000 0.979 173 H CA -0.600 55.290 56.048 -0.263 0.000 1.277 173 H CB 1.101 30.728 29.762 -0.225 0.000 1.484 173 H HN 0.356 nan 8.280 nan 0.000 0.512 174 F N 4.537 124.318 119.950 -0.281 0.000 2.361 174 F HA 0.205 4.733 4.527 0.002 0.000 0.364 174 F C 0.560 176.367 175.800 0.012 0.000 1.120 174 F CA -0.578 57.383 58.000 -0.064 0.000 1.102 174 F CB 0.708 39.556 39.000 -0.254 0.000 1.183 174 F HN 0.537 nan 8.300 nan 0.000 0.476 175 H N 3.828 123.005 119.070 0.179 0.000 2.661 175 H HA 0.205 4.762 4.556 0.002 0.000 0.290 175 H C -1.205 174.238 175.328 0.193 0.000 1.082 175 H CA -0.908 55.180 56.048 0.066 0.000 1.234 175 H CB 0.564 30.330 29.762 0.006 0.000 1.387 175 H HN 0.635 nan 8.280 nan 0.000 0.476 176 Y N 4.391 124.704 120.300 0.023 0.000 2.359 176 Y HA 0.029 4.580 4.550 0.002 0.000 0.334 176 Y C 0.876 176.730 175.900 -0.076 0.000 1.058 176 Y CA 0.211 58.137 58.100 -0.290 0.000 1.244 176 Y CB 1.020 39.000 38.460 -0.800 0.000 1.187 176 Y HN 0.688 nan 8.280 nan 0.000 0.510 177 T N -1.369 113.188 114.554 0.004 0.000 3.084 177 T HA 0.091 4.442 4.350 0.002 0.000 0.270 177 T C 0.448 175.218 174.700 0.116 0.000 1.008 177 T CA 0.429 62.505 62.100 -0.040 0.000 0.900 177 T CB -0.314 68.405 68.868 -0.248 0.000 1.084 177 T HN 0.627 nan 8.240 nan 0.000 0.538 178 T N -2.028 112.693 114.554 0.278 0.000 3.442 178 T HA 0.264 4.615 4.350 0.002 0.000 0.295 178 T C -0.816 174.150 174.700 0.442 0.000 1.007 178 T CA -0.635 61.627 62.100 0.271 0.000 0.962 178 T CB -0.270 68.698 68.868 0.166 0.000 1.187 178 T HN 0.350 nan 8.240 nan 0.000 0.490 179 W N 4.109 125.558 121.300 0.248 0.000 2.347 179 W HA 0.490 5.152 4.660 0.002 0.000 0.321 179 W C -3.121 173.361 176.519 -0.062 0.000 0.971 179 W CA -3.442 53.888 57.345 -0.026 0.000 1.508 179 W CB 0.853 30.090 29.460 -0.372 0.000 1.299 179 W HN 0.059 nan 8.180 nan 0.000 0.399 180 P HA -0.096 nan 4.420 nan 0.000 0.265 180 P C 0.013 177.368 177.300 0.091 0.000 1.193 180 P CA 0.508 63.713 63.100 0.175 0.000 0.765 180 P CB 0.663 32.447 31.700 0.140 0.000 0.823 181 D N 2.640 123.055 120.400 0.025 0.000 2.583 181 D HA -0.110 4.531 4.640 0.002 0.000 0.232 181 D C 0.425 176.777 176.300 0.086 0.000 1.128 181 D CA 0.500 54.465 54.000 -0.059 0.000 0.859 181 D CB -0.270 40.546 40.800 0.026 0.000 1.169 181 D HN 0.325 nan 8.370 nan 0.000 0.481 182 F N -0.510 119.391 119.950 -0.081 0.000 3.069 182 F HA -0.223 4.305 4.527 0.002 0.000 0.285 182 F C 1.129 176.915 175.800 -0.024 0.000 0.827 182 F CA 1.018 58.981 58.000 -0.061 0.000 1.108 182 F CB -1.558 37.410 39.000 -0.054 0.000 1.252 182 F HN 0.360 nan 8.300 nan 0.000 0.483 183 G N -0.723 108.158 108.800 0.135 0.000 2.932 183 G HA2 0.749 4.710 3.960 0.002 0.000 0.283 183 G HA3 0.749 4.710 3.960 0.002 0.000 0.283 183 G C -0.612 174.428 174.900 0.233 0.000 1.336 183 G CA -0.160 45.028 45.100 0.146 0.000 1.056 183 G HN 0.623 nan 8.290 nan 0.000 0.522 184 V N -2.693 117.207 119.914 -0.024 0.000 3.019 184 V HA 0.808 4.929 4.120 0.002 0.000 0.317 184 V C -2.535 172.972 176.094 -0.978 0.000 1.094 184 V CA -2.502 59.503 62.300 -0.493 0.000 1.000 184 V CB 1.669 33.208 31.823 -0.474 0.000 1.060 184 V HN 0.581 nan 8.190 nan 0.000 0.443 185 P HA 0.262 nan 4.420 nan 0.000 0.272 185 P C 0.269 177.255 177.300 -0.524 0.000 1.240 185 P CA -0.058 62.331 63.100 -1.184 0.000 0.791 185 P CB 0.543 31.415 31.700 -1.380 0.000 0.978 186 E N -0.199 119.851 120.200 -0.250 0.000 2.171 186 E HA -0.104 4.247 4.350 0.002 0.000 0.197 186 E C 0.617 177.165 176.600 -0.087 0.000 0.997 186 E CA 1.423 57.743 56.400 -0.132 0.000 0.810 186 E CB -0.202 29.436 29.700 -0.103 0.000 0.738 186 E HN 0.609 nan 8.360 nan 0.000 0.467 187 S N -3.029 112.628 115.700 -0.072 0.000 2.587 187 S HA 0.300 4.771 4.470 0.002 0.000 0.269 187 S C -2.617 172.064 174.600 0.135 0.000 1.154 187 S CA -1.351 56.864 58.200 0.024 0.000 0.824 187 S CB 1.500 64.674 63.200 -0.044 0.000 1.118 187 S HN -0.298 nan 8.310 nan 0.000 0.462 188 P HA 0.037 nan 4.420 nan 0.000 0.219 188 P C 1.526 178.722 177.300 -0.173 0.000 1.146 188 P CA 1.887 64.942 63.100 -0.075 0.000 0.808 188 P CB -0.182 31.337 31.700 -0.302 0.000 0.779 189 A N -0.453 122.254 122.820 -0.188 0.000 1.930 189 A HA -0.150 4.171 4.320 0.002 0.000 0.217 189 A C 2.264 179.745 177.584 -0.172 0.000 1.175 189 A CA 2.061 53.935 52.037 -0.272 0.000 0.627 189 A CB -1.375 17.593 19.000 -0.053 0.000 0.815 189 A HN 0.189 nan 8.150 nan 0.000 0.443 190 S N -0.744 114.877 115.700 -0.131 0.000 2.368 190 S HA -0.107 4.365 4.470 0.002 0.000 0.224 190 S C 1.700 176.379 174.600 0.133 0.000 1.029 190 S CA 1.309 59.388 58.200 -0.201 0.000 0.988 190 S CB -0.571 62.343 63.200 -0.477 0.000 0.838 190 S HN 0.634 nan 8.310 nan 0.000 0.462 191 F N 2.642 122.612 119.950 0.033 0.000 2.084 191 F HA 0.015 4.543 4.527 0.002 0.000 0.296 191 F C 1.833 177.713 175.800 0.133 0.000 1.111 191 F CA 1.119 59.195 58.000 0.126 0.000 1.224 191 F CB -0.494 38.510 39.000 0.006 0.000 0.991 191 F HN 0.050 nan 8.300 nan 0.000 0.471 192 L N 0.378 121.456 121.223 -0.241 0.000 2.046 192 L HA -0.251 4.091 4.340 0.002 0.000 0.208 192 L C 2.292 179.086 176.870 -0.126 0.000 1.077 192 L CA 1.807 56.406 54.840 -0.401 0.000 0.747 192 L CB -1.049 40.323 42.059 -1.145 0.000 0.896 192 L HN 0.294 nan 8.230 nan 0.000 0.432 193 N N 0.328 119.008 118.700 -0.034 0.000 2.025 193 N HA -0.298 4.443 4.740 0.002 0.000 0.194 193 N C 1.840 177.406 175.510 0.093 0.000 1.044 193 N CA 1.648 54.804 53.050 0.176 0.000 0.851 193 N CB -0.355 38.301 38.487 0.281 0.000 1.036 193 N HN 0.196 nan 8.380 nan 0.000 0.422 194 F N 1.055 120.951 119.950 -0.090 0.000 2.063 194 F HA -0.204 4.324 4.527 0.002 0.000 0.298 194 F C 2.189 177.829 175.800 -0.266 0.000 1.109 194 F CA 1.479 59.298 58.000 -0.302 0.000 1.212 194 F CB -0.561 38.416 39.000 -0.039 0.000 0.973 194 F HN 0.198 nan 8.300 nan 0.000 0.480 195 L N -1.017 120.034 121.223 -0.288 0.000 2.042 195 L HA -0.270 4.072 4.340 0.002 0.000 0.210 195 L C 2.366 178.900 176.870 -0.560 0.000 1.076 195 L CA 1.776 56.319 54.840 -0.494 0.000 0.749 195 L CB -0.575 41.017 42.059 -0.780 0.000 0.893 195 L HN 0.164 nan 8.230 nan 0.000 0.432 196 F N 0.013 119.770 119.950 -0.322 0.000 2.259 196 F HA -0.139 4.389 4.527 0.002 0.000 0.298 196 F C 2.566 178.233 175.800 -0.222 0.000 1.088 196 F CA 0.870 58.729 58.000 -0.236 0.000 1.358 196 F CB -0.281 38.615 39.000 -0.173 0.000 1.040 196 F HN -0.072 nan 8.300 nan 0.000 0.505 197 K N 0.424 120.729 120.400 -0.158 0.000 2.074 197 K HA -0.154 4.168 4.320 0.002 0.000 0.209 197 K C 2.144 178.510 176.600 -0.391 0.000 1.048 197 K CA 1.453 57.619 56.287 -0.202 0.000 0.926 197 K CB -0.836 31.477 32.500 -0.312 0.000 0.713 197 K HN 0.161 nan 8.250 nan 0.000 0.444 198 V N 1.073 120.540 119.914 -0.744 0.000 2.261 198 V HA -0.257 3.864 4.120 0.002 0.000 0.246 198 V C 2.488 178.300 176.094 -0.469 0.000 1.047 198 V CA 1.730 63.462 62.300 -0.947 0.000 1.015 198 V CB -0.548 30.758 31.823 -0.862 0.000 0.642 198 V HN 0.305 nan 8.190 nan 0.000 0.446 199 R N -0.063 120.202 120.500 -0.391 0.000 2.094 199 R HA -0.242 4.099 4.340 0.002 0.000 0.239 199 R C 2.413 178.633 176.300 -0.134 0.000 1.137 199 R CA 2.183 58.123 56.100 -0.266 0.000 0.943 199 R CB -0.464 29.609 30.300 -0.379 0.000 0.850 199 R HN 0.596 nan 8.270 nan 0.000 0.433 200 E N 0.116 120.258 120.200 -0.097 0.000 2.171 200 E HA -0.204 4.148 4.350 0.002 0.000 0.197 200 E C 1.812 178.418 176.600 0.011 0.000 0.997 200 E CA 1.610 58.005 56.400 -0.009 0.000 0.810 200 E CB -0.053 29.661 29.700 0.024 0.000 0.738 200 E HN 0.351 nan 8.360 nan 0.000 0.467 201 S N -1.107 114.589 115.700 -0.005 0.000 2.603 201 S HA 0.036 4.507 4.470 0.002 0.000 0.229 201 S C 1.556 176.178 174.600 0.038 0.000 0.972 201 S CA 0.746 58.989 58.200 0.072 0.000 0.935 201 S CB 0.230 63.570 63.200 0.233 0.000 0.769 201 S HN 0.421 nan 8.310 nan 0.000 0.536 202 G N 0.368 109.175 108.800 0.011 0.000 2.199 202 G HA2 -0.299 3.662 3.960 0.002 0.000 0.254 202 G HA3 -0.299 3.662 3.960 0.002 0.000 0.254 202 G C 0.943 175.837 174.900 -0.010 0.000 0.982 202 G CA 0.430 45.552 45.100 0.038 0.000 0.632 202 G HN 0.707 nan 8.290 nan 0.000 0.529 203 S N -0.220 115.441 115.700 -0.066 0.000 2.527 203 S HA 0.251 4.722 4.470 0.002 0.000 0.222 203 S C 1.693 176.268 174.600 -0.041 0.000 0.985 203 S CA 0.784 58.926 58.200 -0.097 0.000 0.921 203 S CB 0.056 63.238 63.200 -0.031 0.000 0.772 203 S HN 0.451 nan 8.310 nan 0.000 0.529 204 L N 1.207 122.403 121.223 -0.044 0.000 2.685 204 L HA 0.282 4.623 4.340 0.002 0.000 0.233 204 L C 0.122 176.968 176.870 -0.041 0.000 1.173 204 L CA -0.055 54.750 54.840 -0.059 0.000 0.961 204 L CB 0.210 42.213 42.059 -0.093 0.000 1.217 204 L HN 0.066 nan 8.230 nan 0.000 0.478 205 S N 0.457 116.184 115.700 0.044 0.000 2.593 205 S HA 0.356 4.827 4.470 0.002 0.000 0.297 205 S C -1.670 172.939 174.600 0.015 0.000 1.112 205 S CA -0.876 57.347 58.200 0.039 0.000 1.043 205 S CB 1.637 64.889 63.200 0.087 0.000 1.054 205 S HN 0.002 nan 8.310 nan 0.000 0.516 206 P HA 0.011 nan 4.420 nan 0.000 0.249 206 P C 0.695 177.919 177.300 -0.127 0.000 1.229 206 P CA 0.364 63.415 63.100 -0.081 0.000 0.788 206 P CB 0.190 31.846 31.700 -0.073 0.000 1.072 207 E N -0.003 120.069 120.200 -0.214 0.000 2.502 207 E HA -0.088 4.263 4.350 0.002 0.000 0.194 207 E C -0.334 175.964 176.600 -0.504 0.000 1.062 207 E CA 0.231 56.432 56.400 -0.332 0.000 0.867 207 E CB -0.768 28.716 29.700 -0.360 0.000 0.888 207 E HN 0.414 nan 8.360 nan 0.000 0.510 208 H N -0.225 118.812 119.070 -0.055 0.000 2.567 208 H HA 0.554 5.111 4.556 0.002 0.000 0.345 208 H C 0.714 175.997 175.328 -0.075 0.000 1.169 208 H CA -0.278 55.733 56.048 -0.062 0.000 1.227 208 H CB 1.514 31.247 29.762 -0.050 0.000 1.607 208 H HN 0.144 nan 8.280 nan 0.000 0.534 209 G N 0.686 109.510 108.800 0.039 0.000 2.712 209 G HA2 0.158 4.119 3.960 0.002 0.000 0.258 209 G HA3 0.158 4.119 3.960 0.002 0.000 0.258 209 G C -2.293 172.594 174.900 -0.022 0.000 1.241 209 G CA -0.991 44.096 45.100 -0.021 0.000 0.923 209 G HN 0.407 nan 8.290 nan 0.000 0.548 210 P HA 0.153 nan 4.420 nan 0.000 0.271 210 P C 0.290 177.563 177.300 -0.045 0.000 1.216 210 P CA -0.451 62.603 63.100 -0.077 0.000 0.776 210 P CB 1.082 32.728 31.700 -0.089 0.000 0.881 211 V N 4.582 124.482 119.914 -0.024 0.000 2.720 211 V HA -0.068 4.053 4.120 0.002 0.000 0.307 211 V C 0.040 176.155 176.094 0.036 0.000 1.071 211 V CA 0.374 62.689 62.300 0.026 0.000 1.199 211 V CB 0.428 32.298 31.823 0.078 0.000 0.900 211 V HN 0.186 nan 8.190 nan 0.000 0.494 212 V N 7.955 127.868 119.914 -0.002 0.000 2.389 212 V HA 0.289 4.410 4.120 0.002 0.000 0.264 212 V C 0.095 176.204 176.094 0.026 0.000 1.049 212 V CA -0.201 62.084 62.300 -0.026 0.000 0.932 212 V CB 1.089 32.818 31.823 -0.156 0.000 1.011 212 V HN 0.644 nan 8.190 nan 0.000 0.475 213 V N 5.548 125.476 119.914 0.022 0.000 2.513 213 V HA 0.648 4.769 4.120 0.002 0.000 0.299 213 V C -0.421 175.673 176.094 0.000 0.000 1.035 213 V CA -0.628 61.638 62.300 -0.056 0.000 0.889 213 V CB 1.736 33.508 31.823 -0.084 0.000 0.988 213 V HN 1.152 nan 8.190 nan 0.000 0.440 214 H N 1.632 120.625 119.070 -0.127 0.000 2.996 214 H HA 0.763 5.321 4.556 0.002 0.000 0.368 214 H C -0.748 174.477 175.328 -0.171 0.000 1.185 214 H CA -0.632 55.343 56.048 -0.121 0.000 1.160 214 H CB 1.181 30.893 29.762 -0.084 0.000 1.820 214 H HN 0.631 nan 8.280 nan 0.000 0.547 215 C N 0.895 120.123 119.300 -0.119 0.000 2.560 215 C HA 0.488 4.949 4.460 0.002 0.000 0.359 215 C C 2.240 177.301 174.990 0.120 0.000 2.885 215 C CA 0.036 58.958 59.018 -0.161 0.000 1.861 215 C CB 1.036 28.633 27.740 -0.239 0.000 2.588 215 C HN 0.986 nan 8.230 nan 0.000 0.397 216 S N 0.176 115.899 115.700 0.038 0.000 2.338 216 S HA -0.077 4.394 4.470 0.002 0.000 0.218 216 S C 1.778 176.506 174.600 0.214 0.000 1.032 216 S CA 1.745 60.029 58.200 0.140 0.000 0.999 216 S CB -0.614 62.673 63.200 0.146 0.000 0.905 216 S HN 0.804 nan 8.310 nan 0.000 0.439 217 A N -0.575 122.345 122.820 0.167 0.000 2.132 217 A HA 0.481 4.802 4.320 0.002 0.000 0.213 217 A C 1.616 179.238 177.584 0.064 0.000 1.154 217 A CA 1.020 53.184 52.037 0.212 0.000 0.753 217 A CB -0.802 18.199 19.000 0.002 0.000 0.826 217 A HN 1.389 nan 8.150 nan 0.000 0.469 218 G N -0.516 108.278 108.800 -0.009 0.000 2.149 218 G HA2 -0.267 3.694 3.960 0.002 0.000 0.235 218 G HA3 -0.267 3.694 3.960 0.002 0.000 0.235 218 G C 0.626 175.485 174.900 -0.068 0.000 1.018 218 G CA 0.847 45.929 45.100 -0.030 0.000 0.728 218 G HN 1.321 nan 8.290 nan 0.000 0.508 219 I N -4.858 115.646 120.570 -0.110 0.000 4.079 219 I HA 0.448 4.620 4.170 0.002 0.000 0.276 219 I C 2.013 178.055 176.117 -0.126 0.000 1.146 219 I CA 0.845 62.089 61.300 -0.094 0.000 1.324 219 I CB -0.551 37.414 38.000 -0.057 0.000 1.638 219 I HN 0.063 nan 8.210 nan 0.000 0.436 220 G N 1.733 110.405 108.800 -0.213 0.000 2.616 220 G HA2 -0.104 3.857 3.960 0.002 0.000 0.215 220 G HA3 -0.104 3.857 3.960 0.002 0.000 0.215 220 G C 1.635 176.384 174.900 -0.251 0.000 1.284 220 G CA 0.960 45.927 45.100 -0.222 0.000 0.823 220 G HN 0.255 nan 8.290 nan 0.000 0.569 221 R N 0.280 120.487 120.500 -0.489 0.000 2.096 221 R HA -0.105 4.236 4.340 0.002 0.000 0.240 221 R C 3.062 179.034 176.300 -0.547 0.000 1.139 221 R CA 1.768 57.349 56.100 -0.865 0.000 0.952 221 R CB -0.475 29.022 30.300 -1.339 0.000 0.854 221 R HN 0.354 nan 8.270 nan 0.000 0.436 222 S N -0.176 115.309 115.700 -0.358 0.000 2.368 222 S HA -0.101 4.370 4.470 0.002 0.000 0.225 222 S C 2.065 176.637 174.600 -0.047 0.000 1.030 222 S CA 1.221 59.319 58.200 -0.170 0.000 0.999 222 S CB -0.515 62.594 63.200 -0.152 0.000 0.844 222 S HN 0.623 nan 8.310 nan 0.000 0.459 223 G N 1.773 110.534 108.800 -0.066 0.000 2.446 223 G HA2 -0.236 3.725 3.960 0.002 0.000 0.217 223 G HA3 -0.236 3.725 3.960 0.002 0.000 0.217 223 G C 1.462 176.377 174.900 0.025 0.000 1.168 223 G CA 1.637 46.726 45.100 -0.018 0.000 0.771 223 G HN 0.506 nan 8.290 nan 0.000 0.551 224 T N 0.869 115.460 114.554 0.063 0.000 2.652 224 T HA -0.192 4.159 4.350 0.002 0.000 0.267 224 T C 1.934 176.750 174.700 0.195 0.000 1.039 224 T CA 1.306 63.488 62.100 0.136 0.000 1.153 224 T CB -0.403 68.630 68.868 0.274 0.000 0.863 224 T HN 0.252 nan 8.240 nan 0.000 0.428 225 F N 1.578 121.672 119.950 0.240 0.000 2.043 225 F HA -0.257 4.271 4.527 0.002 0.000 0.297 225 F C 2.497 178.388 175.800 0.152 0.000 1.121 225 F CA 1.366 59.607 58.000 0.402 0.000 1.199 225 F CB -0.693 38.500 39.000 0.321 0.000 0.968 225 F HN 0.201 nan 8.300 nan 0.000 0.478 226 C N -0.102 119.190 119.300 -0.013 0.000 2.453 226 C HA -0.089 4.372 4.460 0.002 0.000 0.277 226 C C 2.560 177.413 174.990 -0.228 0.000 1.262 226 C CA 0.540 59.313 59.018 -0.408 0.000 1.718 226 C CB -1.494 25.761 27.740 -0.809 0.000 2.031 226 C HN 0.657 nan 8.230 nan 0.000 0.480 227 L N 2.388 123.551 121.223 -0.100 0.000 1.990 227 L HA -0.136 4.205 4.340 0.002 0.000 0.213 227 L C 2.634 179.476 176.870 -0.046 0.000 1.072 227 L CA 2.532 57.346 54.840 -0.044 0.000 0.755 227 L CB -1.083 40.971 42.059 -0.008 0.000 0.889 227 L HN 0.293 nan 8.230 nan 0.000 0.432 228 A N -0.847 121.945 122.820 -0.047 0.000 1.883 228 A HA -0.308 4.013 4.320 0.002 0.000 0.217 228 A C 2.114 179.681 177.584 -0.028 0.000 1.186 228 A CA 2.006 54.029 52.037 -0.024 0.000 0.624 228 A CB -1.187 17.834 19.000 0.035 0.000 0.822 228 A HN 0.617 nan 8.150 nan 0.000 0.444 229 D N -1.066 119.265 120.400 -0.116 0.000 2.116 229 D HA -0.131 4.510 4.640 0.002 0.000 0.193 229 D C 1.936 178.226 176.300 -0.017 0.000 0.998 229 D CA 2.141 56.050 54.000 -0.152 0.000 0.836 229 D CB -0.224 40.410 40.800 -0.276 0.000 0.951 229 D HN 0.369 nan 8.370 nan 0.000 0.449 230 T N -1.008 113.574 114.554 0.047 0.000 2.777 230 T HA -0.128 4.223 4.350 0.002 0.000 0.266 230 T C 2.234 176.961 174.700 0.045 0.000 1.040 230 T CA 1.131 63.282 62.100 0.085 0.000 1.141 230 T CB -0.637 68.307 68.868 0.127 0.000 0.868 230 T HN 0.292 nan 8.240 nan 0.000 0.444 231 C N 1.170 120.482 119.300 0.020 0.000 2.413 231 C HA 0.012 4.473 4.460 0.002 0.000 0.276 231 C C 2.682 177.691 174.990 0.032 0.000 1.248 231 C CA 0.488 59.512 59.018 0.011 0.000 1.742 231 C CB -1.402 26.321 27.740 -0.028 0.000 2.017 231 C HN 0.520 nan 8.230 nan 0.000 0.481 232 L N -0.240 121.009 121.223 0.044 0.000 2.141 232 L HA -0.114 4.227 4.340 0.002 0.000 0.209 232 L C 2.511 179.433 176.870 0.086 0.000 1.094 232 L CA 0.741 55.636 54.840 0.092 0.000 0.763 232 L CB -0.630 41.513 42.059 0.140 0.000 0.908 232 L HN 0.298 nan 8.230 nan 0.000 0.437 233 L N -0.126 121.126 121.223 0.049 0.000 2.046 233 L HA -0.211 4.131 4.340 0.002 0.000 0.208 233 L C 2.318 179.215 176.870 0.046 0.000 1.077 233 L CA 1.759 56.624 54.840 0.042 0.000 0.747 233 L CB -0.327 41.743 42.059 0.019 0.000 0.896 233 L HN 0.098 nan 8.230 nan 0.000 0.432 234 L N -1.198 120.051 121.223 0.044 0.000 2.027 234 L HA -0.233 4.109 4.340 0.002 0.000 0.206 234 L C 2.651 179.546 176.870 0.042 0.000 1.074 234 L CA 1.808 56.672 54.840 0.040 0.000 0.745 234 L CB -0.529 41.554 42.059 0.039 0.000 0.898 234 L HN 0.445 nan 8.230 nan 0.000 0.433 235 M N -1.597 118.032 119.600 0.048 0.000 2.159 235 M HA -0.192 4.289 4.480 0.002 0.000 0.263 235 M C 1.716 178.048 176.300 0.054 0.000 1.063 235 M CA 1.962 57.292 55.300 0.050 0.000 1.110 235 M CB -0.653 31.979 32.600 0.053 0.000 1.374 235 M HN -0.001 nan 8.290 nan 0.000 0.411 236 D N 1.585 122.027 120.400 0.070 0.000 2.144 236 D HA -0.184 4.457 4.640 0.002 0.000 0.199 236 D C 1.960 178.287 176.300 0.045 0.000 0.984 236 D CA 1.982 56.024 54.000 0.070 0.000 0.834 236 D CB -0.133 40.725 40.800 0.096 0.000 0.955 236 D HN 0.743 nan 8.370 nan 0.000 0.465 237 K N 0.190 120.613 120.400 0.039 0.000 2.211 237 K HA -0.094 4.227 4.320 0.002 0.000 0.203 237 K C 1.811 178.425 176.600 0.022 0.000 1.050 237 K CA 1.066 57.369 56.287 0.027 0.000 0.945 237 K CB -0.105 32.409 32.500 0.023 0.000 0.732 237 K HN 0.148 nan 8.250 nan 0.000 0.451 238 R N -0.303 120.212 120.500 0.025 0.000 2.365 238 R HA 0.238 4.579 4.340 0.002 0.000 0.223 238 R C -0.074 176.236 176.300 0.018 0.000 0.899 238 R CA -0.472 55.640 56.100 0.020 0.000 1.059 238 R CB 0.204 30.517 30.300 0.022 0.000 1.086 238 R HN -0.119 nan 8.270 nan 0.000 0.522 239 K N 1.642 122.055 120.400 0.021 0.000 3.016 239 K HA -0.167 4.154 4.320 0.002 0.000 0.262 239 K C -0.729 175.882 176.600 0.019 0.000 1.043 239 K CA 1.241 57.538 56.287 0.017 0.000 0.761 239 K CB -1.500 31.004 32.500 0.007 0.000 1.230 239 K HN 0.429 nan 8.250 nan 0.000 0.485 240 D N -0.221 120.193 120.400 0.024 0.000 2.412 240 D HA 0.258 4.899 4.640 0.002 0.000 0.276 240 D C -1.657 174.660 176.300 0.029 0.000 1.196 240 D CA -2.287 51.727 54.000 0.023 0.000 0.905 240 D CB 1.147 41.960 40.800 0.021 0.000 1.081 240 D HN -0.141 nan 8.370 nan 0.000 0.502 241 P HA -0.118 nan 4.420 nan 0.000 0.217 241 P C 1.112 178.434 177.300 0.035 0.000 1.148 241 P CA 0.910 64.031 63.100 0.034 0.000 0.834 241 P CB 0.434 32.155 31.700 0.035 0.000 0.783 242 S N -0.947 114.774 115.700 0.034 0.000 2.478 242 S HA -0.029 4.442 4.470 0.002 0.000 0.222 242 S C 1.601 176.223 174.600 0.036 0.000 1.008 242 S CA 0.811 59.033 58.200 0.038 0.000 0.928 242 S CB -0.633 62.588 63.200 0.035 0.000 0.781 242 S HN 0.274 nan 8.310 nan 0.000 0.518 243 S N 0.999 116.718 115.700 0.031 0.000 2.803 243 S HA 0.143 4.614 4.470 0.002 0.000 0.226 243 S C 0.198 174.817 174.600 0.033 0.000 0.962 243 S CA -0.249 57.970 58.200 0.031 0.000 0.968 243 S CB -0.385 62.832 63.200 0.028 0.000 0.786 243 S HN 0.093 nan 8.310 nan 0.000 0.527 244 V N 2.441 122.375 119.914 0.032 0.000 2.334 244 V HA 0.347 4.468 4.120 0.002 0.000 0.281 244 V C -0.634 175.474 176.094 0.024 0.000 1.016 244 V CA -0.740 61.575 62.300 0.026 0.000 0.832 244 V CB 1.384 33.218 31.823 0.018 0.000 0.999 244 V HN 0.335 nan 8.190 nan 0.000 0.439 245 D N 4.866 125.284 120.400 0.029 0.000 2.467 245 D HA 0.331 4.972 4.640 0.002 0.000 0.220 245 D C 1.141 177.452 176.300 0.018 0.000 1.103 245 D CA -0.259 53.764 54.000 0.037 0.000 0.886 245 D CB 1.009 41.839 40.800 0.050 0.000 1.025 245 D HN 0.430 nan 8.370 nan 0.000 0.514 246 I N 2.761 123.307 120.570 -0.039 0.000 2.151 246 I HA -0.331 3.840 4.170 0.002 0.000 0.243 246 I C 2.020 178.134 176.117 -0.004 0.000 1.080 246 I CA 1.139 62.370 61.300 -0.115 0.000 1.339 246 I CB -0.075 37.658 38.000 -0.444 0.000 1.039 246 I HN 0.290 nan 8.210 nan 0.000 0.409 247 K N 0.860 121.305 120.400 0.075 0.000 2.097 247 K HA -0.144 4.177 4.320 0.002 0.000 0.205 247 K C 2.149 178.804 176.600 0.090 0.000 1.050 247 K CA 1.071 57.431 56.287 0.122 0.000 0.938 247 K CB -0.138 32.456 32.500 0.157 0.000 0.718 247 K HN 0.198 nan 8.250 nan 0.000 0.442 248 K N 0.703 121.147 120.400 0.074 0.000 2.057 248 K HA -0.119 4.202 4.320 0.002 0.000 0.207 248 K C 1.983 178.632 176.600 0.081 0.000 1.049 248 K CA 1.195 57.525 56.287 0.071 0.000 0.931 248 K CB -0.043 32.494 32.500 0.062 0.000 0.714 248 K HN -0.060 nan 8.250 nan 0.000 0.440 249 V N 1.453 121.410 119.914 0.072 0.000 2.343 249 V HA -0.249 3.872 4.120 0.002 0.000 0.247 249 V C 2.152 178.307 176.094 0.102 0.000 1.051 249 V CA 1.362 63.711 62.300 0.083 0.000 1.036 249 V CB -0.444 31.413 31.823 0.058 0.000 0.654 249 V HN 0.298 nan 8.190 nan 0.000 0.451 250 L N -0.298 120.980 121.223 0.091 0.000 2.042 250 L HA -0.164 4.177 4.340 0.002 0.000 0.210 250 L C 2.150 179.096 176.870 0.127 0.000 1.076 250 L CA 1.950 56.856 54.840 0.110 0.000 0.749 250 L CB -0.605 41.526 42.059 0.121 0.000 0.893 250 L HN 0.222 nan 8.230 nan 0.000 0.432 251 L N -1.284 120.007 121.223 0.113 0.000 2.240 251 L HA -0.144 4.197 4.340 0.002 0.000 0.211 251 L C 2.099 179.050 176.870 0.136 0.000 1.106 251 L CA 1.107 56.011 54.840 0.106 0.000 0.793 251 L CB -0.459 41.644 42.059 0.073 0.000 0.927 251 L HN 0.287 nan 8.230 nan 0.000 0.446 252 D N 0.121 120.613 120.400 0.155 0.000 2.123 252 D HA -0.220 4.421 4.640 0.002 0.000 0.196 252 D C 2.340 178.859 176.300 0.365 0.000 0.992 252 D CA 1.410 55.541 54.000 0.219 0.000 0.833 252 D CB 0.103 41.029 40.800 0.209 0.000 0.954 252 D HN 0.190 nan 8.370 nan 0.000 0.455 253 M N 0.144 119.940 119.600 0.328 0.000 2.175 253 M HA -0.114 4.367 4.480 0.002 0.000 0.264 253 M C 2.226 178.779 176.300 0.421 0.000 1.063 253 M CA 1.021 56.566 55.300 0.408 0.000 1.119 253 M CB -0.428 32.302 32.600 0.216 0.000 1.377 253 M HN 0.072 nan 8.290 nan 0.000 0.415 254 R N 1.932 122.600 120.500 0.279 0.000 2.178 254 R HA -0.225 4.116 4.340 0.002 0.000 0.257 254 R C 1.479 177.993 176.300 0.357 0.000 1.163 254 R CA 2.026 58.278 56.100 0.253 0.000 0.981 254 R CB -0.872 29.546 30.300 0.196 0.000 0.878 254 R HN 0.411 nan 8.270 nan 0.000 0.454 255 K N -0.513 120.038 120.400 0.251 0.000 2.360 255 K HA -0.082 4.239 4.320 0.002 0.000 0.201 255 K C 1.233 178.034 176.600 0.335 0.000 1.046 255 K CA 1.425 57.836 56.287 0.207 0.000 0.945 255 K CB -0.040 32.325 32.500 -0.224 0.000 0.750 255 K HN 0.283 nan 8.250 nan 0.000 0.464 256 F N -0.341 119.931 119.950 0.537 0.000 2.740 256 F HA 0.265 4.793 4.527 0.002 0.000 0.304 256 F C 0.595 176.495 175.800 0.167 0.000 1.098 256 F CA -0.492 57.724 58.000 0.359 0.000 1.258 256 F CB 0.747 39.874 39.000 0.212 0.000 1.061 256 F HN -0.216 nan 8.300 nan 0.000 0.598 257 R N 1.273 121.942 120.500 0.282 0.000 2.561 257 R HA 0.405 4.746 4.340 0.002 0.000 0.266 257 R C -0.872 175.345 176.300 -0.139 0.000 1.091 257 R CA -0.739 55.258 56.100 -0.172 0.000 0.927 257 R CB 1.466 31.724 30.300 -0.069 0.000 1.240 257 R HN 0.125 nan 8.270 nan 0.000 0.449 258 M N 1.995 121.355 119.600 -0.400 0.000 2.252 258 M HA 0.341 4.822 4.480 0.002 0.000 0.333 258 M C 0.893 177.187 176.300 -0.011 0.000 1.111 258 M CA 1.404 56.654 55.300 -0.084 0.000 1.140 258 M CB 0.625 33.164 32.600 -0.101 0.000 1.538 258 M HN 0.844 nan 8.290 nan 0.000 0.448 259 G N 2.246 111.074 108.800 0.048 0.000 2.148 259 G HA2 -0.218 3.743 3.960 0.002 0.000 0.254 259 G HA3 -0.218 3.743 3.960 0.002 0.000 0.254 259 G C -0.009 174.935 174.900 0.073 0.000 0.981 259 G CA 0.036 45.172 45.100 0.060 0.000 0.670 259 G HN 0.787 nan 8.290 nan 0.000 0.528 260 L N 0.498 121.760 121.223 0.065 0.000 2.628 260 L HA 0.256 4.597 4.340 0.002 0.000 0.274 260 L C 1.335 178.273 176.870 0.113 0.000 1.209 260 L CA 0.505 55.382 54.840 0.062 0.000 0.930 260 L CB -0.072 42.028 42.059 0.068 0.000 1.183 260 L HN 0.383 nan 8.230 nan 0.000 0.492 261 I N 3.226 123.844 120.570 0.080 0.000 8.155 261 I HA -0.252 3.919 4.170 0.002 0.000 0.126 261 I C 0.822 177.069 176.117 0.216 0.000 1.850 261 I CA 0.245 61.617 61.300 0.120 0.000 2.041 261 I CB -0.209 37.887 38.000 0.161 0.000 3.776 261 I HN 0.779 nan 8.210 nan 0.000 0.170 262 Q N 2.587 122.447 119.800 0.101 0.000 2.391 262 Q HA 0.131 4.472 4.340 0.002 0.000 0.211 262 Q C 0.896 176.964 176.000 0.112 0.000 0.908 262 Q CA 1.478 57.395 55.803 0.189 0.000 0.920 262 Q CB 0.916 29.742 28.738 0.145 0.000 1.056 262 Q HN 0.842 nan 8.270 nan 0.000 0.523 263 T N -4.478 109.943 114.554 -0.221 0.000 2.906 263 T HA 0.630 4.981 4.350 0.002 0.000 0.295 263 T C 0.738 174.909 174.700 -0.882 0.000 1.061 263 T CA -0.132 61.708 62.100 -0.434 0.000 1.000 263 T CB 1.853 70.654 68.868 -0.112 0.000 1.103 263 T HN -0.058 nan 8.240 nan 0.000 0.486 264 A N 1.092 123.444 122.820 -0.779 0.000 2.019 264 A HA -0.007 4.315 4.320 0.002 0.000 0.219 264 A C 1.850 179.294 177.584 -0.233 0.000 1.164 264 A CA 2.020 53.808 52.037 -0.415 0.000 0.644 264 A CB -1.091 17.885 19.000 -0.041 0.000 0.805 264 A HN 0.935 nan 8.150 nan 0.000 0.449 265 D N -1.056 119.221 120.400 -0.206 0.000 2.234 265 D HA -0.062 4.579 4.640 0.002 0.000 0.205 265 D C 2.141 178.373 176.300 -0.112 0.000 0.962 265 D CA 0.918 54.812 54.000 -0.177 0.000 0.855 265 D CB -0.092 40.639 40.800 -0.114 0.000 0.951 265 D HN 0.559 nan 8.370 nan 0.000 0.500 266 Q N -0.434 119.308 119.800 -0.098 0.000 2.084 266 Q HA -0.146 4.195 4.340 0.002 0.000 0.202 266 Q C 2.012 178.023 176.000 0.018 0.000 0.978 266 Q CA 0.841 56.638 55.803 -0.011 0.000 0.844 266 Q CB -0.102 28.629 28.738 -0.011 0.000 0.898 266 Q HN 0.268 nan 8.270 nan 0.000 0.426 267 L N 0.929 122.128 121.223 -0.039 0.000 1.989 267 L HA -0.238 4.103 4.340 0.002 0.000 0.211 267 L C 2.373 179.280 176.870 0.062 0.000 1.071 267 L CA 1.919 56.832 54.840 0.121 0.000 0.749 267 L CB -0.450 41.770 42.059 0.269 0.000 0.890 267 L HN 0.079 nan 8.230 nan 0.000 0.431 268 R N -1.515 118.775 120.500 -0.349 0.000 2.070 268 R HA -0.252 4.089 4.340 0.002 0.000 0.233 268 R C 2.435 178.618 176.300 -0.195 0.000 1.137 268 R CA 2.029 57.665 56.100 -0.774 0.000 0.945 268 R CB -0.725 28.804 30.300 -1.285 0.000 0.845 268 R HN 0.404 nan 8.270 nan 0.000 0.430 269 F N 1.512 121.322 119.950 -0.233 0.000 2.087 269 F HA -0.300 4.228 4.527 0.002 0.000 0.299 269 F C 2.270 177.947 175.800 -0.204 0.000 1.100 269 F CA 2.255 60.124 58.000 -0.218 0.000 1.226 269 F CB -0.328 38.502 39.000 -0.284 0.000 0.983 269 F HN 0.035 nan 8.300 nan 0.000 0.479 270 S N -0.605 115.052 115.700 -0.071 0.000 2.370 270 S HA -0.248 4.223 4.470 0.002 0.000 0.226 270 S C 1.734 176.207 174.600 -0.211 0.000 1.033 270 S CA 1.543 59.645 58.200 -0.164 0.000 1.011 270 S CB -0.930 62.252 63.200 -0.030 0.000 0.852 270 S HN 0.475 nan 8.310 nan 0.000 0.457 271 Y N 2.034 122.263 120.300 -0.120 0.000 2.081 271 Y HA -0.158 4.393 4.550 0.002 0.000 0.280 271 Y C 2.291 178.033 175.900 -0.264 0.000 1.163 271 Y CA 1.165 59.245 58.100 -0.033 0.000 1.135 271 Y CB -0.747 37.903 38.460 0.317 0.000 0.970 271 Y HN 0.140 nan 8.280 nan 0.000 0.498 272 L N -0.898 120.165 121.223 -0.266 0.000 1.997 272 L HA -0.365 3.976 4.340 0.002 0.000 0.216 272 L C 2.690 179.240 176.870 -0.533 0.000 1.074 272 L CA 1.473 55.999 54.840 -0.524 0.000 0.763 272 L CB -1.118 40.588 42.059 -0.587 0.000 0.890 272 L HN 0.292 nan 8.230 nan 0.000 0.434 273 A N -0.474 121.900 122.820 -0.743 0.000 1.883 273 A HA -0.158 4.163 4.320 0.002 0.000 0.217 273 A C 2.291 179.735 177.584 -0.232 0.000 1.186 273 A CA 2.025 53.742 52.037 -0.532 0.000 0.624 273 A CB -0.852 17.757 19.000 -0.651 0.000 0.822 273 A HN 0.233 nan 8.150 nan 0.000 0.444 274 V N 0.164 119.959 119.914 -0.198 0.000 2.358 274 V HA -0.233 3.888 4.120 0.002 0.000 0.246 274 V C 2.408 178.468 176.094 -0.056 0.000 1.047 274 V CA 1.782 64.028 62.300 -0.089 0.000 1.035 274 V CB -0.705 31.050 31.823 -0.113 0.000 0.658 274 V HN 0.557 nan 8.190 nan 0.000 0.452 275 I N 0.253 120.763 120.570 -0.099 0.000 2.127 275 I HA -0.279 3.892 4.170 0.002 0.000 0.241 275 I C 2.671 178.766 176.117 -0.036 0.000 1.075 275 I CA 2.021 63.277 61.300 -0.073 0.000 1.334 275 I CB -0.359 37.553 38.000 -0.147 0.000 1.040 275 I HN 0.366 nan 8.210 nan 0.000 0.405 276 E N 1.519 121.675 120.200 -0.074 0.000 2.031 276 E HA -0.179 4.172 4.350 0.002 0.000 0.193 276 E C 2.155 178.877 176.600 0.203 0.000 0.994 276 E CA 1.863 58.279 56.400 0.027 0.000 0.800 276 E CB -0.740 28.910 29.700 -0.083 0.000 0.752 276 E HN 0.387 nan 8.360 nan 0.000 0.447 277 G N 0.124 108.998 108.800 0.122 0.000 2.462 277 G HA2 -0.236 3.725 3.960 0.002 0.000 0.220 277 G HA3 -0.236 3.725 3.960 0.002 0.000 0.220 277 G C 1.667 176.748 174.900 0.303 0.000 1.121 277 G CA 1.058 46.322 45.100 0.273 0.000 0.758 277 G HN 0.466 nan 8.290 nan 0.000 0.559 278 A N 0.830 123.755 122.820 0.175 0.000 2.032 278 A HA -0.086 4.236 4.320 0.002 0.000 0.221 278 A C 2.277 179.943 177.584 0.137 0.000 1.165 278 A CA 2.025 54.145 52.037 0.140 0.000 0.645 278 A CB -0.336 18.710 19.000 0.077 0.000 0.807 278 A HN 0.439 nan 8.150 nan 0.000 0.453 279 K N -1.527 118.972 120.400 0.164 0.000 1.991 279 K HA -0.167 4.154 4.320 0.002 0.000 0.212 279 K C 1.797 178.423 176.600 0.043 0.000 1.049 279 K CA 1.745 58.090 56.287 0.097 0.000 0.932 279 K CB -0.423 32.142 32.500 0.108 0.000 0.717 279 K HN 0.485 nan 8.250 nan 0.000 0.441 280 F N 1.689 121.606 119.950 -0.055 0.000 2.046 280 F HA -0.238 4.290 4.527 0.002 0.000 0.297 280 F C 2.019 177.808 175.800 -0.019 0.000 1.123 280 F CA 1.371 59.291 58.000 -0.133 0.000 1.199 280 F CB -0.282 38.599 39.000 -0.198 0.000 0.972 280 F HN -0.126 nan 8.300 nan 0.000 0.474 281 I N 0.147 120.875 120.570 0.264 0.000 2.315 281 I HA -0.308 3.863 4.170 0.002 0.000 0.251 281 I C 1.768 177.880 176.117 -0.010 0.000 1.125 281 I CA 1.300 62.687 61.300 0.145 0.000 1.392 281 I CB -0.566 37.571 38.000 0.228 0.000 1.065 281 I HN 0.196 nan 8.210 nan 0.000 0.424 282 M N -0.494 119.092 119.600 -0.024 0.000 2.530 282 M HA 0.331 4.812 4.480 0.002 0.000 0.231 282 M C 1.394 177.633 176.300 -0.101 0.000 1.180 282 M CA 0.417 55.691 55.300 -0.044 0.000 0.985 282 M CB -0.821 31.774 32.600 -0.008 0.000 1.623 282 M HN 0.373 nan 8.290 nan 0.000 0.475 283 G N 0.540 109.223 108.800 -0.195 0.000 2.168 283 G HA2 -0.174 3.787 3.960 0.002 0.000 0.197 283 G HA3 -0.174 3.787 3.960 0.002 0.000 0.197 283 G C -0.024 174.732 174.900 -0.240 0.000 0.997 283 G CA -0.073 44.896 45.100 -0.219 0.000 0.658 283 G HN 0.428 nan 8.290 nan 0.000 0.513 284 D N 1.104 121.345 120.400 -0.265 0.000 2.638 284 D HA 0.554 5.195 4.640 0.002 0.000 0.245 284 D C 1.594 177.695 176.300 -0.330 0.000 1.176 284 D CA 0.245 54.105 54.000 -0.232 0.000 0.996 284 D CB 0.136 40.846 40.800 -0.151 0.000 1.012 284 D HN 0.031 nan 8.370 nan 0.000 0.515 285 S N 0.055 115.518 115.700 -0.395 0.000 2.419 285 S HA -0.190 4.281 4.470 0.002 0.000 0.235 285 S C 2.003 176.528 174.600 -0.125 0.000 1.019 285 S CA 1.359 59.339 58.200 -0.368 0.000 0.982 285 S CB -0.016 63.017 63.200 -0.279 0.000 0.789 285 S HN 0.633 nan 8.310 nan 0.000 0.490 286 S N 0.744 116.347 115.700 -0.161 0.000 2.447 286 S HA 0.013 4.484 4.470 0.002 0.000 0.233 286 S C 1.749 176.197 174.600 -0.253 0.000 1.006 286 S CA 0.737 58.846 58.200 -0.153 0.000 0.957 286 S CB -0.510 62.616 63.200 -0.124 0.000 0.773 286 S HN 0.250 nan 8.310 nan 0.000 0.507 287 V N 2.255 121.968 119.914 -0.336 0.000 2.439 287 V HA -0.299 3.822 4.120 0.002 0.000 0.253 287 V C 2.845 178.242 176.094 -1.162 0.000 1.074 287 V CA 2.641 64.550 62.300 -0.651 0.000 1.076 287 V CB -0.841 30.609 31.823 -0.623 0.000 0.664 287 V HN 0.852 nan 8.190 nan 0.000 0.461 288 Q N -0.855 118.440 119.800 -0.842 0.000 2.079 288 Q HA -0.226 4.115 4.340 0.002 0.000 0.200 288 Q C 1.842 177.642 176.000 -0.334 0.000 0.974 288 Q CA 2.119 57.423 55.803 -0.832 0.000 0.840 288 Q CB -0.294 28.106 28.738 -0.564 0.000 0.898 288 Q HN 0.649 nan 8.270 nan 0.000 0.430 289 D N 0.918 121.191 120.400 -0.211 0.000 2.127 289 D HA -0.245 4.396 4.640 0.002 0.000 0.190 289 D C 2.044 178.303 176.300 -0.068 0.000 1.000 289 D CA 1.937 55.881 54.000 -0.093 0.000 0.839 289 D CB -0.467 40.283 40.800 -0.083 0.000 0.955 289 D HN 0.490 nan 8.370 nan 0.000 0.446 290 Q N -0.422 119.290 119.800 -0.146 0.000 2.096 290 Q HA -0.208 4.134 4.340 0.002 0.000 0.208 290 Q C 2.382 178.416 176.000 0.057 0.000 0.993 290 Q CA 1.413 57.168 55.803 -0.080 0.000 0.862 290 Q CB -0.300 28.347 28.738 -0.153 0.000 0.915 290 Q HN 0.444 nan 8.270 nan 0.000 0.416 291 W N 1.282 122.553 121.300 -0.049 0.000 2.318 291 W HA -0.178 4.483 4.660 0.002 0.000 0.313 291 W C 2.236 178.738 176.519 -0.029 0.000 1.221 291 W CA 0.967 58.279 57.345 -0.056 0.000 1.266 291 W CB -1.028 28.380 29.460 -0.087 0.000 1.150 291 W HN 0.221 nan 8.180 nan 0.000 0.496 292 K N 0.510 121.050 120.400 0.234 0.000 2.063 292 K HA -0.253 4.068 4.320 0.002 0.000 0.208 292 K C 1.986 178.659 176.600 0.121 0.000 1.048 292 K CA 2.053 58.450 56.287 0.183 0.000 0.928 292 K CB -0.225 32.360 32.500 0.142 0.000 0.713 292 K HN -0.072 nan 8.250 nan 0.000 0.442 293 E N 0.746 120.995 120.200 0.082 0.000 2.005 293 E HA -0.187 4.165 4.350 0.002 0.000 0.198 293 E C 1.911 178.478 176.600 -0.055 0.000 1.010 293 E CA 1.860 58.296 56.400 0.060 0.000 0.825 293 E CB -0.264 29.470 29.700 0.057 0.000 0.769 293 E HN 0.314 nan 8.360 nan 0.000 0.456 294 L N 0.705 121.878 121.223 -0.084 0.000 2.263 294 L HA -0.196 4.145 4.340 0.002 0.000 0.216 294 L C 2.459 178.905 176.870 -0.708 0.000 1.111 294 L CA 1.363 56.032 54.840 -0.285 0.000 0.773 294 L CB -0.543 41.473 42.059 -0.073 0.000 0.906 294 L HN 0.246 nan 8.230 nan 0.000 0.439 295 S N -2.288 113.196 115.700 -0.360 0.000 2.496 295 S HA -0.127 4.344 4.470 0.002 0.000 0.224 295 S C 0.665 175.144 174.600 -0.202 0.000 0.996 295 S CA -0.113 57.924 58.200 -0.272 0.000 0.927 295 S CB -0.257 62.957 63.200 0.023 0.000 0.774 295 S HN 0.528 nan 8.310 nan 0.000 0.524 296 H N 1.666 120.817 119.070 0.135 0.000 2.750 296 H HA -0.126 4.431 4.556 0.002 0.000 0.327 296 H C 0.989 176.435 175.328 0.196 0.000 1.199 296 H CA 1.172 57.297 56.048 0.129 0.000 1.149 296 H CB -2.369 27.442 29.762 0.080 0.000 1.543 296 H HN 0.931 nan 8.280 nan 0.000 0.427 297 E N -0.354 120.017 120.200 0.285 0.000 2.072 297 E HA -0.099 4.252 4.350 0.002 0.000 0.191 297 E C 0.390 177.057 176.600 0.113 0.000 0.985 297 E CA 0.788 57.367 56.400 0.299 0.000 0.801 297 E CB 0.311 30.184 29.700 0.288 0.000 0.750 297 E HN 0.393 nan 8.360 nan 0.000 0.452 298 D N 0.000 120.463 120.400 0.104 0.000 6.856 298 D HA 0.000 4.641 4.640 0.002 0.000 0.175 298 D CA 0.000 54.031 54.000 0.052 0.000 0.868 298 D CB 0.000 40.834 40.800 0.057 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683