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 2j0p_1_A DATA FIRST_RESID 4 DATA SEQUENCE SIYEQYLQAK ADNPGKYARD LATLMGISEA ELTHSRVSHD AKRLKGDARA DATA SEQUENCE LLAALEAVGE VKAITRNTYA VHEQMGRYEN QHLNGHAGLI LNPRNLDLRL DATA SEQUENCE FLNQWASAFT LTEETRHGVR HSIQFFDHQG DALHKVYVTE QTDMPAWEAL DATA SEQUENCE LAQFITTENP ELQLEPXXXX XXXXXXATDE AVDAEWRAMT DVHEFFQLLK DATA SEQUENCE RNNLTRQQAF RAVGNDLAYQ VDNSSLTQLL NIAQQEQNEI MIFVGNRGCV DATA SEQUENCE QIFTGMIEKV TPHQDWINVF NQRFTLHLIE TTIAESWITR KPTKDGFVTS DATA SEQUENCE LELFAADGTQ IAQLYGQRTE GQPEQTQWRD QIARLNNK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.666 174.600 0.109 0.000 1.055 4 S CA 0.000 58.269 58.200 0.115 0.000 1.107 4 S CB 0.000 63.266 63.200 0.109 0.000 0.593 5 I N 0.980 121.625 120.570 0.124 0.000 2.614 5 I HA 0.090 4.255 4.170 -0.008 0.000 0.258 5 I C 2.124 178.336 176.117 0.159 0.000 1.189 5 I CA 1.383 62.749 61.300 0.109 0.000 1.462 5 I CB -0.315 37.744 38.000 0.098 0.000 1.092 5 I HN 0.597 nan 8.210 nan 0.000 0.442 6 Y N 2.042 122.374 120.300 0.053 0.000 2.224 6 Y HA -0.192 4.353 4.550 -0.009 0.000 0.289 6 Y C 2.268 178.201 175.900 0.056 0.000 1.146 6 Y CA 2.032 60.160 58.100 0.048 0.000 1.182 6 Y CB -0.413 38.009 38.460 -0.063 0.000 0.983 6 Y HN 0.353 nan 8.280 nan 0.000 0.524 7 E N -0.279 119.887 120.200 -0.056 0.000 2.077 7 E HA -0.260 4.085 4.350 -0.008 0.000 0.193 7 E C 2.098 178.620 176.600 -0.129 0.000 0.989 7 E CA 1.537 57.848 56.400 -0.148 0.000 0.800 7 E CB -0.123 29.554 29.700 -0.038 0.000 0.746 7 E HN 0.676 nan 8.360 nan 0.000 0.452 8 Q N -0.146 119.630 119.800 -0.041 0.000 2.050 8 Q HA -0.217 4.118 4.340 -0.008 0.000 0.202 8 Q C 2.077 178.049 176.000 -0.047 0.000 0.980 8 Q CA 1.580 57.365 55.803 -0.031 0.000 0.840 8 Q CB -0.437 28.310 28.738 0.014 0.000 0.898 8 Q HN 0.369 nan 8.270 nan 0.000 0.424 9 Y N 1.622 121.845 120.300 -0.128 0.000 2.114 9 Y HA -0.281 4.265 4.550 -0.007 0.000 0.282 9 Y C 1.841 177.632 175.900 -0.182 0.000 1.165 9 Y CA 1.222 59.246 58.100 -0.126 0.000 1.148 9 Y CB -0.344 38.062 38.460 -0.090 0.000 0.972 9 Y HN 0.016 nan 8.280 nan 0.000 0.504 10 L N 0.814 121.701 121.223 -0.559 0.000 2.012 10 L HA -0.260 4.075 4.340 -0.008 0.000 0.210 10 L C 2.550 179.186 176.870 -0.390 0.000 1.073 10 L CA 1.800 56.283 54.840 -0.594 0.000 0.748 10 L CB -1.542 40.216 42.059 -0.501 0.000 0.891 10 L HN 0.378 nan 8.230 nan 0.000 0.431 11 Q N -1.027 118.614 119.800 -0.265 0.000 2.020 11 Q HA -0.171 4.165 4.340 -0.008 0.000 0.202 11 Q C 2.292 178.193 176.000 -0.167 0.000 0.982 11 Q CA 1.840 57.538 55.803 -0.176 0.000 0.838 11 Q CB -0.368 28.298 28.738 -0.119 0.000 0.899 11 Q HN 0.545 nan 8.270 nan 0.000 0.423 12 A N 1.410 124.133 122.820 -0.162 0.000 1.908 12 A HA -0.245 4.070 4.320 -0.008 0.000 0.218 12 A C 2.120 179.609 177.584 -0.159 0.000 1.181 12 A CA 1.971 53.936 52.037 -0.121 0.000 0.627 12 A CB -0.495 18.466 19.000 -0.065 0.000 0.818 12 A HN 0.304 nan 8.150 nan 0.000 0.445 13 K N -0.435 119.792 120.400 -0.287 0.000 2.026 13 K HA -0.073 4.242 4.320 -0.008 0.000 0.208 13 K C 2.190 178.677 176.600 -0.190 0.000 1.048 13 K CA 1.218 57.336 56.287 -0.281 0.000 0.929 13 K CB -0.372 31.818 32.500 -0.518 0.000 0.713 13 K HN 0.361 nan 8.250 nan 0.000 0.439 14 A N 1.663 124.364 122.820 -0.197 0.000 1.892 14 A HA -0.206 4.109 4.320 -0.008 0.000 0.218 14 A C 1.413 178.936 177.584 -0.102 0.000 1.188 14 A CA 2.225 54.179 52.037 -0.139 0.000 0.631 14 A CB -0.626 18.294 19.000 -0.134 0.000 0.822 14 A HN 0.441 nan 8.150 nan 0.000 0.447 15 D N 0.007 120.349 120.400 -0.098 0.000 2.363 15 D HA 0.033 4.669 4.640 -0.008 0.000 0.226 15 D C -0.193 176.070 176.300 -0.061 0.000 1.020 15 D CA 0.404 54.361 54.000 -0.071 0.000 0.892 15 D CB -0.134 40.629 40.800 -0.063 0.000 0.900 15 D HN 0.472 nan 8.370 nan 0.000 0.531 16 N N 0.405 119.064 118.700 -0.068 0.000 2.700 16 N HA 0.081 4.816 4.740 -0.008 0.000 0.242 16 N C -2.224 173.251 175.510 -0.058 0.000 1.541 16 N CA -0.696 52.321 53.050 -0.055 0.000 0.764 16 N CB 2.043 40.504 38.487 -0.044 0.000 1.319 16 N HN -0.088 nan 8.380 nan 0.000 0.518 17 P HA -0.069 nan 4.420 nan 0.000 0.219 17 P C 1.394 178.659 177.300 -0.058 0.000 1.146 17 P CA 1.145 64.211 63.100 -0.057 0.000 0.808 17 P CB 0.205 31.871 31.700 -0.056 0.000 0.779 18 G N -1.062 107.692 108.800 -0.077 0.000 3.233 18 G HA2 0.020 3.975 3.960 -0.008 0.000 0.227 18 G HA3 0.020 3.975 3.960 -0.008 0.000 0.227 18 G C 0.328 175.086 174.900 -0.236 0.000 1.175 18 G CA -0.130 44.894 45.100 -0.127 0.000 0.781 18 G HN 0.226 nan 8.290 nan 0.000 0.542 19 K N 0.504 120.808 120.400 -0.161 0.000 2.182 19 K HA 0.423 4.738 4.320 -0.008 0.000 0.262 19 K C -0.894 175.691 176.600 -0.024 0.000 0.957 19 K CA -0.575 55.623 56.287 -0.147 0.000 0.842 19 K CB 1.670 34.145 32.500 -0.041 0.000 1.099 19 K HN 0.235 nan 8.250 nan 0.000 0.438 20 Y N -0.094 120.243 120.300 0.062 0.000 2.334 20 Y HA 0.099 4.644 4.550 -0.009 0.000 0.325 20 Y C 1.702 177.665 175.900 0.104 0.000 1.308 20 Y CA -0.828 57.321 58.100 0.081 0.000 1.389 20 Y CB 0.979 39.482 38.460 0.072 0.000 1.328 20 Y HN 0.755 nan 8.280 nan 0.000 0.532 21 A N 1.047 124.053 122.820 0.310 0.000 1.927 21 A HA -0.263 4.052 4.320 -0.008 0.000 0.220 21 A C 2.150 179.838 177.584 0.174 0.000 1.185 21 A CA 2.215 54.386 52.037 0.224 0.000 0.639 21 A CB -0.758 18.336 19.000 0.158 0.000 0.820 21 A HN 0.893 nan 8.150 nan 0.000 0.451 22 R N -0.509 120.102 120.500 0.185 0.000 2.105 22 R HA -0.175 4.160 4.340 -0.008 0.000 0.239 22 R C 1.216 177.586 176.300 0.117 0.000 1.135 22 R CA 1.890 58.076 56.100 0.144 0.000 0.967 22 R CB -0.342 30.050 30.300 0.153 0.000 0.861 22 R HN 0.536 nan 8.270 nan 0.000 0.442 23 D N 0.390 120.870 120.400 0.134 0.000 2.162 23 D HA -0.100 4.535 4.640 -0.008 0.000 0.203 23 D C 2.051 178.396 176.300 0.076 0.000 0.967 23 D CA 0.864 54.917 54.000 0.088 0.000 0.840 23 D CB -0.033 40.807 40.800 0.068 0.000 0.972 23 D HN 0.283 nan 8.370 nan 0.000 0.482 24 L N 1.097 122.383 121.223 0.105 0.000 2.017 24 L HA -0.133 4.202 4.340 -0.008 0.000 0.208 24 L C 2.685 179.612 176.870 0.095 0.000 1.073 24 L CA 1.074 55.978 54.840 0.107 0.000 0.745 24 L CB -0.515 41.654 42.059 0.183 0.000 0.894 24 L HN -0.047 nan 8.230 nan 0.000 0.432 25 A N -0.051 122.821 122.820 0.088 0.000 1.873 25 A HA -0.271 4.044 4.320 -0.008 0.000 0.218 25 A C 2.384 179.990 177.584 0.036 0.000 1.193 25 A CA 2.716 54.781 52.037 0.047 0.000 0.629 25 A CB -1.167 17.844 19.000 0.019 0.000 0.826 25 A HN 0.415 nan 8.150 nan 0.000 0.447 26 T N 0.382 114.960 114.554 0.039 0.000 2.684 26 T HA -0.143 4.202 4.350 -0.008 0.000 0.267 26 T C 1.809 176.525 174.700 0.026 0.000 1.036 26 T CA 1.406 63.524 62.100 0.029 0.000 1.148 26 T CB -0.435 68.450 68.868 0.030 0.000 0.863 26 T HN 0.343 nan 8.240 nan 0.000 0.436 27 L N 0.213 121.454 121.223 0.030 0.000 2.081 27 L HA -0.116 4.219 4.340 -0.008 0.000 0.212 27 L C 2.377 179.259 176.870 0.021 0.000 1.080 27 L CA 1.516 56.369 54.840 0.022 0.000 0.754 27 L CB -0.392 41.680 42.059 0.021 0.000 0.893 27 L HN 0.408 nan 8.230 nan 0.000 0.433 28 M N -1.333 118.285 119.600 0.029 0.000 2.618 28 M HA 0.083 4.558 4.480 -0.008 0.000 0.240 28 M C 1.202 177.514 176.300 0.019 0.000 1.123 28 M CA 0.753 56.070 55.300 0.028 0.000 1.060 28 M CB 0.109 32.736 32.600 0.045 0.000 1.535 28 M HN 0.383 nan 8.290 nan 0.000 0.507 29 G N 2.797 111.607 108.800 0.016 0.000 2.176 29 G HA2 -0.242 3.713 3.960 -0.008 0.000 0.252 29 G HA3 -0.242 3.713 3.960 -0.008 0.000 0.252 29 G C 0.009 174.913 174.900 0.006 0.000 1.024 29 G CA 0.615 45.721 45.100 0.011 0.000 0.755 29 G HN 0.641 nan 8.290 nan 0.000 0.507 30 I N -3.257 117.315 120.570 0.004 0.000 3.174 30 I HA 0.863 5.028 4.170 -0.008 0.000 0.313 30 I C 0.392 176.498 176.117 -0.018 0.000 1.155 30 I CA -0.792 60.501 61.300 -0.010 0.000 0.977 30 I CB 1.815 39.804 38.000 -0.019 0.000 1.248 30 I HN 0.341 nan 8.210 nan 0.000 0.453 31 S N 0.494 116.171 115.700 -0.038 0.000 2.603 31 S HA 0.191 4.656 4.470 -0.008 0.000 0.268 31 S C 0.731 175.270 174.600 -0.101 0.000 1.317 31 S CA -0.037 58.134 58.200 -0.047 0.000 1.012 31 S CB 1.465 64.635 63.200 -0.050 0.000 0.926 31 S HN 0.900 nan 8.310 nan 0.000 0.539 32 E N 1.108 121.255 120.200 -0.088 0.000 2.150 32 E HA -0.118 4.227 4.350 -0.008 0.000 0.193 32 E C 2.121 178.390 176.600 -0.552 0.000 0.985 32 E CA 1.022 57.329 56.400 -0.155 0.000 0.814 32 E CB -0.471 29.276 29.700 0.078 0.000 0.752 32 E HN 0.845 nan 8.360 nan 0.000 0.466 33 A N 1.069 123.446 122.820 -0.737 0.000 1.902 33 A HA -0.225 4.090 4.320 -0.008 0.000 0.217 33 A C 1.881 179.141 177.584 -0.539 0.000 1.181 33 A CA 1.616 53.022 52.037 -1.053 0.000 0.623 33 A CB -0.433 18.246 19.000 -0.535 0.000 0.818 33 A HN 0.269 nan 8.150 nan 0.000 0.443 34 E N -0.740 119.280 120.200 -0.299 0.000 2.077 34 E HA -0.172 4.173 4.350 -0.008 0.000 0.193 34 E C 1.933 178.434 176.600 -0.165 0.000 0.989 34 E CA 1.135 57.428 56.400 -0.179 0.000 0.800 34 E CB -0.252 29.374 29.700 -0.123 0.000 0.746 34 E HN 0.506 nan 8.360 nan 0.000 0.452 35 L N 0.966 122.060 121.223 -0.216 0.000 2.017 35 L HA -0.172 4.163 4.340 -0.008 0.000 0.208 35 L C 2.134 178.811 176.870 -0.322 0.000 1.073 35 L CA 2.019 56.730 54.840 -0.216 0.000 0.745 35 L CB -0.814 41.122 42.059 -0.205 0.000 0.894 35 L HN 0.036 nan 8.230 nan 0.000 0.432 36 T N -1.222 113.033 114.554 -0.497 0.000 2.788 36 T HA -0.221 4.124 4.350 -0.008 0.000 0.268 36 T C 1.861 176.182 174.700 -0.632 0.000 1.044 36 T CA 1.440 63.140 62.100 -0.666 0.000 1.139 36 T CB -0.563 67.700 68.868 -1.008 0.000 0.867 36 T HN 0.532 nan 8.240 nan 0.000 0.454 37 H N 1.516 120.233 119.070 -0.588 0.000 2.421 37 H HA -0.054 4.500 4.556 -0.003 0.000 0.298 37 H C 2.395 177.674 175.328 -0.083 0.000 1.087 37 H CA 1.787 57.732 56.048 -0.171 0.000 1.330 37 H CB -0.119 29.636 29.762 -0.012 0.000 1.388 37 H HN 0.465 nan 8.280 nan 0.000 0.526 38 S N 0.158 115.874 115.700 0.027 0.000 2.461 38 S HA -0.012 4.453 4.470 -0.008 0.000 0.228 38 S C 1.973 176.580 174.600 0.012 0.000 1.005 38 S CA 0.205 58.446 58.200 0.067 0.000 0.942 38 S CB -0.125 63.138 63.200 0.106 0.000 0.776 38 S HN 0.393 nan 8.310 nan 0.000 0.514 39 R N 0.602 121.048 120.500 -0.091 0.000 2.297 39 R HA 0.280 4.616 4.340 -0.008 0.000 0.197 39 R C -0.211 176.014 176.300 -0.125 0.000 0.943 39 R CA -0.036 56.001 56.100 -0.104 0.000 1.038 39 R CB -0.010 30.201 30.300 -0.150 0.000 0.957 39 R HN 0.265 nan 8.270 nan 0.000 0.484 40 V N 2.070 121.891 119.914 -0.154 0.000 2.529 40 V HA -0.101 4.014 4.120 -0.008 0.000 0.292 40 V C 1.055 176.970 176.094 -0.298 0.000 1.028 40 V CA 1.400 63.600 62.300 -0.167 0.000 1.074 40 V CB 1.124 32.854 31.823 -0.155 0.000 0.958 40 V HN 0.700 nan 8.190 nan 0.000 0.481 41 S N 2.118 117.647 115.700 -0.284 0.000 2.372 41 S HA -0.213 4.252 4.470 -0.008 0.000 0.257 41 S C 0.799 175.100 174.600 -0.498 0.000 1.282 41 S CA 0.920 58.890 58.200 -0.384 0.000 1.305 41 S CB -1.568 61.368 63.200 -0.441 0.000 1.614 41 S HN 0.842 nan 8.310 nan 0.000 0.631 42 H N 2.055 120.994 119.070 -0.218 0.000 2.334 42 H HA 0.328 4.879 4.556 -0.009 0.000 0.307 42 H C 1.293 176.566 175.328 -0.092 0.000 1.092 42 H CA 1.229 57.141 56.048 -0.228 0.000 1.567 42 H CB -0.437 28.974 29.762 -0.585 0.000 1.505 42 H HN 0.751 nan 8.280 nan 0.000 0.637 43 D N -0.151 120.285 120.400 0.060 0.000 2.563 43 D HA 0.423 5.058 4.640 -0.008 0.000 0.237 43 D C -0.022 176.294 176.300 0.026 0.000 1.282 43 D CA -0.151 53.883 54.000 0.058 0.000 0.816 43 D CB 0.463 41.325 40.800 0.103 0.000 1.066 43 D HN 0.292 nan 8.370 nan 0.000 0.501 44 A N -0.099 122.717 122.820 -0.006 0.000 2.556 44 A HA 0.752 5.067 4.320 -0.008 0.000 0.294 44 A C -0.987 176.605 177.584 0.013 0.000 1.091 44 A CA -0.832 51.212 52.037 0.011 0.000 0.704 44 A CB 1.997 20.988 19.000 -0.014 0.000 1.300 44 A HN -0.016 nan 8.150 nan 0.000 0.406 45 K N 0.248 120.685 120.400 0.060 0.000 2.426 45 K HA 0.529 4.844 4.320 -0.008 0.000 0.251 45 K C -0.908 175.736 176.600 0.072 0.000 0.941 45 K CA -0.987 55.319 56.287 0.033 0.000 0.808 45 K CB 2.603 35.102 32.500 -0.002 0.000 1.265 45 K HN 0.657 nan 8.250 nan 0.000 0.432 46 R N 2.066 122.558 120.500 -0.013 0.000 2.441 46 R HA 0.380 4.715 4.340 -0.008 0.000 0.284 46 R C -0.829 175.371 176.300 -0.166 0.000 1.070 46 R CA -0.039 55.955 56.100 -0.177 0.000 1.047 46 R CB 0.336 30.519 30.300 -0.194 0.000 1.016 46 R HN 0.499 nan 8.270 nan 0.000 0.477 47 L N 3.070 124.150 121.223 -0.238 0.000 2.313 47 L HA 0.509 4.844 4.340 -0.008 0.000 0.268 47 L C 0.147 176.962 176.870 -0.091 0.000 1.010 47 L CA -1.260 53.507 54.840 -0.122 0.000 0.814 47 L CB 1.633 43.603 42.059 -0.148 0.000 1.304 47 L HN 0.538 nan 8.230 nan 0.000 0.441 48 K N 0.467 120.886 120.400 0.033 0.000 2.489 48 K HA 0.079 4.394 4.320 -0.008 0.000 0.278 48 K C 0.712 177.342 176.600 0.050 0.000 1.000 48 K CA 0.098 56.417 56.287 0.054 0.000 1.012 48 K CB 0.427 33.008 32.500 0.135 0.000 0.903 48 K HN 0.810 nan 8.250 nan 0.000 0.485 49 G N 2.706 111.524 108.800 0.030 0.000 3.455 49 G HA2 -0.063 3.893 3.960 -0.008 0.000 0.250 49 G HA3 -0.063 3.893 3.960 -0.008 0.000 0.250 49 G C -0.548 174.413 174.900 0.102 0.000 1.071 49 G CA -0.040 45.092 45.100 0.053 0.000 1.812 49 G HN 0.534 nan 8.290 nan 0.000 0.643 50 D N 0.873 121.346 120.400 0.121 0.000 2.462 50 D HA 0.470 5.105 4.640 -0.008 0.000 0.249 50 D C 1.319 177.680 176.300 0.102 0.000 1.117 50 D CA -0.264 53.805 54.000 0.116 0.000 0.900 50 D CB 1.136 42.023 40.800 0.145 0.000 1.039 50 D HN 0.092 nan 8.370 nan 0.000 0.516 51 A N 4.400 127.283 122.820 0.105 0.000 1.883 51 A HA -0.215 4.100 4.320 -0.008 0.000 0.217 51 A C 2.047 179.560 177.584 -0.118 0.000 1.186 51 A CA 1.234 53.301 52.037 0.051 0.000 0.624 51 A CB -0.160 18.822 19.000 -0.029 0.000 0.822 51 A HN 0.577 nan 8.150 nan 0.000 0.444 52 R N -0.568 119.855 120.500 -0.128 0.000 2.096 52 R HA -0.059 4.276 4.340 -0.008 0.000 0.235 52 R C 2.433 178.684 176.300 -0.082 0.000 1.127 52 R CA 1.193 57.206 56.100 -0.144 0.000 0.968 52 R CB -0.469 29.764 30.300 -0.112 0.000 0.861 52 R HN 0.523 nan 8.270 nan 0.000 0.440 53 A N 1.124 123.940 122.820 -0.008 0.000 1.930 53 A HA -0.084 4.231 4.320 -0.008 0.000 0.217 53 A C 2.158 179.695 177.584 -0.078 0.000 1.175 53 A CA 0.968 53.047 52.037 0.070 0.000 0.627 53 A CB -0.411 18.741 19.000 0.254 0.000 0.815 53 A HN 0.165 nan 8.150 nan 0.000 0.443 54 L N -0.681 120.388 121.223 -0.257 0.000 2.027 54 L HA -0.170 4.165 4.340 -0.008 0.000 0.206 54 L C 2.595 179.300 176.870 -0.274 0.000 1.074 54 L CA 1.106 55.645 54.840 -0.501 0.000 0.745 54 L CB -0.476 41.429 42.059 -0.257 0.000 0.898 54 L HN 0.384 nan 8.230 nan 0.000 0.433 55 L N -0.564 120.545 121.223 -0.190 0.000 2.012 55 L HA -0.236 4.099 4.340 -0.008 0.000 0.210 55 L C 2.846 179.617 176.870 -0.165 0.000 1.073 55 L CA 1.349 56.055 54.840 -0.224 0.000 0.748 55 L CB -0.752 41.143 42.059 -0.273 0.000 0.891 55 L HN 0.255 nan 8.230 nan 0.000 0.431 56 A N -0.131 122.617 122.820 -0.120 0.000 1.933 56 A HA -0.175 4.140 4.320 -0.008 0.000 0.218 56 A C 2.478 180.035 177.584 -0.045 0.000 1.175 56 A CA 1.740 53.737 52.037 -0.067 0.000 0.628 56 A CB -0.713 18.261 19.000 -0.043 0.000 0.814 56 A HN 0.421 nan 8.150 nan 0.000 0.444 57 A N -0.564 122.217 122.820 -0.065 0.000 2.015 57 A HA 0.077 4.392 4.320 -0.008 0.000 0.219 57 A C 2.000 179.550 177.584 -0.058 0.000 1.163 57 A CA 1.171 53.188 52.037 -0.033 0.000 0.646 57 A CB -0.503 18.493 19.000 -0.006 0.000 0.806 57 A HN 0.469 nan 8.150 nan 0.000 0.448 58 L N -0.685 120.465 121.223 -0.120 0.000 2.362 58 L HA -0.139 4.197 4.340 -0.008 0.000 0.219 58 L C 2.355 179.262 176.870 0.061 0.000 1.134 58 L CA 1.254 56.037 54.840 -0.095 0.000 0.807 58 L CB -0.302 41.543 42.059 -0.356 0.000 0.927 58 L HN 0.593 nan 8.230 nan 0.000 0.447 59 E N 0.674 120.911 120.200 0.063 0.000 2.204 59 E HA -0.240 4.105 4.350 -0.008 0.000 0.195 59 E C 2.148 178.802 176.600 0.090 0.000 0.990 59 E CA 1.100 57.561 56.400 0.102 0.000 0.821 59 E CB 0.082 29.815 29.700 0.056 0.000 0.750 59 E HN 0.483 nan 8.360 nan 0.000 0.477 60 A N 0.507 123.370 122.820 0.071 0.000 2.066 60 A HA -0.060 4.256 4.320 -0.008 0.000 0.218 60 A C 2.250 179.894 177.584 0.099 0.000 1.157 60 A CA 1.081 53.161 52.037 0.071 0.000 0.670 60 A CB -0.423 18.611 19.000 0.056 0.000 0.804 60 A HN 0.334 nan 8.150 nan 0.000 0.453 61 V N -3.264 116.733 119.914 0.138 0.000 3.461 61 V HA 0.433 4.549 4.120 -0.008 0.000 0.267 61 V C 1.350 177.540 176.094 0.160 0.000 1.186 61 V CA 0.727 63.137 62.300 0.184 0.000 1.154 61 V CB -1.432 30.576 31.823 0.308 0.000 0.802 61 V HN 1.524 nan 8.190 nan 0.000 0.474 62 G N 0.932 109.818 108.800 0.143 0.000 2.528 62 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.262 62 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.262 62 G C -0.292 174.687 174.900 0.131 0.000 1.200 62 G CA 0.222 45.391 45.100 0.115 0.000 0.951 62 G HN 0.666 nan 8.290 nan 0.000 0.566 63 E N 0.939 121.194 120.200 0.091 0.000 2.415 63 E HA 0.389 4.734 4.350 -0.008 0.000 0.263 63 E C 0.802 177.461 176.600 0.098 0.000 0.995 63 E CA 0.802 57.251 56.400 0.082 0.000 0.915 63 E CB 1.289 31.019 29.700 0.050 0.000 0.951 63 E HN 1.419 nan 8.360 nan 0.000 0.449 64 V N -0.310 119.679 119.914 0.125 0.000 3.112 64 V HA 0.541 4.656 4.120 -0.008 0.000 0.310 64 V C -0.686 175.492 176.094 0.140 0.000 1.364 64 V CA -1.229 61.160 62.300 0.148 0.000 1.058 64 V CB 2.205 34.200 31.823 0.286 0.000 1.079 64 V HN 0.543 nan 8.190 nan 0.000 0.463 65 K N 0.916 121.417 120.400 0.168 0.000 2.483 65 K HA 0.814 5.129 4.320 -0.008 0.000 0.256 65 K C -0.598 176.133 176.600 0.219 0.000 0.961 65 K CA -0.260 56.121 56.287 0.157 0.000 0.873 65 K CB 1.478 34.041 32.500 0.105 0.000 1.107 65 K HN 1.311 nan 8.250 nan 0.000 0.432 66 A N 5.843 128.782 122.820 0.199 0.000 2.292 66 A HA 0.605 4.921 4.320 -0.008 0.000 0.319 66 A C -0.567 177.124 177.584 0.179 0.000 1.206 66 A CA -0.755 51.405 52.037 0.205 0.000 0.835 66 A CB 0.328 19.492 19.000 0.273 0.000 1.164 66 A HN 0.768 nan 8.150 nan 0.000 0.505 67 I N 2.085 122.700 120.570 0.075 0.000 2.466 67 I HA 0.384 4.549 4.170 -0.008 0.000 0.289 67 I C -0.505 175.688 176.117 0.125 0.000 1.026 67 I CA -0.239 61.136 61.300 0.124 0.000 1.078 67 I CB 2.460 40.531 38.000 0.118 0.000 1.249 67 I HN 0.547 nan 8.210 nan 0.000 0.429 68 T N 6.031 120.725 114.554 0.234 0.000 2.861 68 T HA 0.708 5.054 4.350 -0.008 0.000 0.287 68 T C -0.577 174.245 174.700 0.204 0.000 1.003 68 T CA -0.794 61.453 62.100 0.245 0.000 0.977 68 T CB 2.070 71.094 68.868 0.259 0.000 0.996 68 T HN 0.787 nan 8.240 nan 0.000 0.448 69 R N 1.224 121.821 120.500 0.162 0.000 2.752 69 R HA 0.716 5.051 4.340 -0.008 0.000 0.271 69 R C -1.276 175.101 176.300 0.129 0.000 1.026 69 R CA -0.981 55.217 56.100 0.163 0.000 0.901 69 R CB 1.063 31.458 30.300 0.157 0.000 1.243 69 R HN 0.645 nan 8.270 nan 0.000 0.463 70 N N -1.212 117.567 118.700 0.131 0.000 3.201 70 N HA 0.317 5.052 4.740 -0.008 0.000 0.344 70 N C -0.143 175.372 175.510 0.009 0.000 1.465 70 N CA -0.722 52.382 53.050 0.090 0.000 0.731 70 N CB 0.762 39.331 38.487 0.137 0.000 1.677 70 N HN 0.497 nan 8.380 nan 0.000 0.631 71 T N -1.138 113.322 114.554 -0.157 0.000 2.962 71 T HA -0.044 4.301 4.350 -0.008 0.000 0.270 71 T C 0.292 174.670 174.700 -0.537 0.000 1.088 71 T CA 1.440 63.269 62.100 -0.452 0.000 1.127 71 T CB -0.472 67.894 68.868 -0.836 0.000 0.883 71 T HN 0.477 nan 8.240 nan 0.000 0.493 72 Y N 0.392 120.738 120.300 0.076 0.000 2.444 72 Y HA 0.663 5.208 4.550 -0.009 0.000 0.249 72 Y C 0.809 176.756 175.900 0.078 0.000 1.134 72 Y CA -0.784 57.337 58.100 0.034 0.000 1.261 72 Y CB 0.526 38.991 38.460 0.008 0.000 1.143 72 Y HN 0.129 nan 8.280 nan 0.000 0.523 73 A N -0.031 122.937 122.820 0.247 0.000 2.549 73 A HA 0.779 5.094 4.320 -0.008 0.000 0.297 73 A C -1.722 176.022 177.584 0.266 0.000 1.061 73 A CA -0.627 51.571 52.037 0.268 0.000 0.690 73 A CB 1.237 20.380 19.000 0.238 0.000 1.287 73 A HN -0.131 nan 8.150 nan 0.000 0.402 74 V N 2.781 122.865 119.914 0.283 0.000 2.588 74 V HA 0.481 4.596 4.120 -0.008 0.000 0.304 74 V C -0.806 175.407 176.094 0.198 0.000 1.042 74 V CA -0.552 61.896 62.300 0.247 0.000 0.877 74 V CB 1.807 33.789 31.823 0.265 0.000 0.996 74 V HN 0.941 nan 8.190 nan 0.000 0.425 75 H N 4.016 123.161 119.070 0.125 0.000 2.539 75 H HA 0.529 5.080 4.556 -0.008 0.000 0.332 75 H C -0.963 174.436 175.328 0.118 0.000 1.031 75 H CA -0.418 55.718 56.048 0.147 0.000 1.206 75 H CB 1.608 31.518 29.762 0.246 0.000 1.446 75 H HN 0.759 nan 8.280 nan 0.000 0.496 76 E N 3.877 124.137 120.200 0.101 0.000 2.191 76 E HA 0.192 4.537 4.350 -0.008 0.000 0.263 76 E C -0.934 175.785 176.600 0.200 0.000 0.881 76 E CA -0.877 55.590 56.400 0.111 0.000 0.757 76 E CB 2.669 32.340 29.700 -0.048 0.000 1.147 76 E HN 0.408 nan 8.360 nan 0.000 0.414 77 Q N 3.350 123.317 119.800 0.278 0.000 2.347 77 Q HA 0.412 4.747 4.340 -0.008 0.000 0.271 77 Q C -1.520 174.582 176.000 0.169 0.000 1.064 77 Q CA -0.407 55.569 55.803 0.289 0.000 0.800 77 Q CB 1.819 30.769 28.738 0.353 0.000 1.304 77 Q HN 0.531 nan 8.270 nan 0.000 0.438 78 M N 2.433 122.116 119.600 0.137 0.000 2.233 78 M HA 0.803 5.278 4.480 -0.008 0.000 0.355 78 M C 0.175 176.514 176.300 0.064 0.000 1.191 78 M CA 0.119 55.473 55.300 0.091 0.000 1.101 78 M CB 1.598 34.244 32.600 0.075 0.000 1.592 78 M HN 0.875 nan 8.290 nan 0.000 0.461 79 G N 2.422 111.245 108.800 0.038 0.000 2.335 79 G HA2 0.489 4.444 3.960 -0.008 0.000 0.291 79 G HA3 0.489 4.444 3.960 -0.008 0.000 0.291 79 G C -1.887 172.999 174.900 -0.023 0.000 1.261 79 G CA -1.047 44.050 45.100 -0.005 0.000 0.871 79 G HN 0.596 nan 8.290 nan 0.000 0.491 80 R N -1.081 119.379 120.500 -0.068 0.000 2.686 80 R HA 0.449 4.784 4.340 -0.008 0.000 0.283 80 R C -1.394 174.839 176.300 -0.112 0.000 0.978 80 R CA -0.770 55.319 56.100 -0.018 0.000 0.897 80 R CB 2.047 32.363 30.300 0.027 0.000 1.192 80 R HN 0.454 nan 8.270 nan 0.000 0.457 81 Y N 2.387 122.717 120.300 0.049 0.000 2.623 81 Y HA 0.056 4.601 4.550 -0.008 0.000 0.341 81 Y C 0.446 176.336 175.900 -0.017 0.000 1.292 81 Y CA -0.041 58.071 58.100 0.020 0.000 1.840 81 Y CB -0.277 38.205 38.460 0.037 0.000 1.865 81 Y HN 0.475 nan 8.280 nan 0.000 0.440 82 E N -0.939 119.276 120.200 0.025 0.000 2.355 82 E HA 0.399 4.744 4.350 -0.008 0.000 0.261 82 E C -0.413 176.150 176.600 -0.062 0.000 0.943 82 E CA -1.204 55.190 56.400 -0.009 0.000 0.806 82 E CB 0.870 30.566 29.700 -0.007 0.000 1.286 82 E HN 0.150 nan 8.360 nan 0.000 0.424 83 N N 1.148 119.790 118.700 -0.098 0.000 2.714 83 N HA -0.172 4.563 4.740 -0.008 0.000 0.253 83 N C -1.121 174.209 175.510 -0.301 0.000 1.024 83 N CA 0.881 53.834 53.050 -0.161 0.000 0.726 83 N CB -1.029 37.429 38.487 -0.049 0.000 0.908 83 N HN 0.557 nan 8.380 nan 0.000 0.542 84 Q N 0.382 119.966 119.800 -0.360 0.000 2.259 84 Q HA 0.322 4.657 4.340 -0.008 0.000 0.249 84 Q C -0.108 175.510 176.000 -0.636 0.000 0.914 84 Q CA -0.014 55.578 55.803 -0.351 0.000 0.904 84 Q CB 1.302 29.931 28.738 -0.182 0.000 1.213 84 Q HN 0.279 nan 8.270 nan 0.000 0.428 85 H N 3.070 122.087 119.070 -0.087 0.000 2.761 85 H HA 0.203 4.753 4.556 -0.009 0.000 0.263 85 H C -0.300 174.958 175.328 -0.115 0.000 1.292 85 H CA -0.080 55.913 56.048 -0.091 0.000 1.540 85 H CB 0.345 30.053 29.762 -0.090 0.000 1.569 85 H HN 0.530 nan 8.280 nan 0.000 0.510 86 L N 1.268 122.462 121.223 -0.049 0.000 2.818 86 L HA 0.208 4.543 4.340 -0.008 0.000 0.243 86 L C 0.081 176.903 176.870 -0.080 0.000 1.185 86 L CA -0.054 54.728 54.840 -0.096 0.000 0.988 86 L CB -0.300 41.670 42.059 -0.148 0.000 1.292 86 L HN 0.154 nan 8.230 nan 0.000 0.519 87 N N 1.674 120.344 118.700 -0.051 0.000 3.124 87 N HA 0.463 5.198 4.740 -0.008 0.000 0.284 87 N C 0.350 175.817 175.510 -0.071 0.000 1.209 87 N CA -0.042 52.975 53.050 -0.055 0.000 1.149 87 N CB 0.647 39.111 38.487 -0.039 0.000 1.434 87 N HN 0.343 nan 8.380 nan 0.000 0.529 88 G N -0.876 107.874 108.800 -0.084 0.000 2.313 88 G HA2 0.006 3.961 3.960 -0.008 0.000 0.296 88 G HA3 0.006 3.961 3.960 -0.008 0.000 0.296 88 G C -0.513 174.358 174.900 -0.049 0.000 1.356 88 G CA -0.773 44.260 45.100 -0.113 0.000 0.833 88 G HN 0.439 nan 8.290 nan 0.000 0.552 89 H N -0.323 118.731 119.070 -0.027 0.000 2.470 89 H HA 0.324 4.877 4.556 -0.005 0.000 0.289 89 H C 1.751 177.049 175.328 -0.050 0.000 1.033 89 H CA 0.858 56.900 56.048 -0.010 0.000 1.331 89 H CB 0.423 30.215 29.762 0.050 0.000 1.414 89 H HN 0.545 nan 8.280 nan 0.000 0.545 90 A N 1.543 124.387 122.820 0.041 0.000 2.341 90 A HA 0.505 4.820 4.320 -0.008 0.000 0.326 90 A C 0.508 177.994 177.584 -0.163 0.000 1.402 90 A CA -0.181 51.789 52.037 -0.111 0.000 0.957 90 A CB 0.132 19.106 19.000 -0.043 0.000 1.151 90 A HN 0.343 nan 8.150 nan 0.000 0.533 91 G N 1.257 109.909 108.800 -0.247 0.000 2.441 91 G HA2 0.681 4.636 3.960 -0.008 0.000 0.334 91 G HA3 0.681 4.636 3.960 -0.008 0.000 0.334 91 G C -0.524 174.254 174.900 -0.204 0.000 1.161 91 G CA -0.697 44.277 45.100 -0.211 0.000 0.935 91 G HN 1.289 nan 8.290 nan 0.000 0.488 92 L N -1.325 119.827 121.223 -0.119 0.000 2.409 92 L HA 0.734 5.069 4.340 -0.008 0.000 0.262 92 L C -0.941 175.899 176.870 -0.050 0.000 0.992 92 L CA -1.168 53.622 54.840 -0.083 0.000 0.817 92 L CB 2.458 44.487 42.059 -0.049 0.000 1.350 92 L HN 0.301 nan 8.230 nan 0.000 0.411 93 I N 3.584 124.112 120.570 -0.069 0.000 2.495 93 I HA 0.251 4.416 4.170 -0.008 0.000 0.277 93 I C -1.046 175.036 176.117 -0.058 0.000 1.045 93 I CA -0.302 60.958 61.300 -0.067 0.000 1.135 93 I CB 1.964 39.917 38.000 -0.078 0.000 1.241 93 I HN 0.507 nan 8.210 nan 0.000 0.469 94 L N 7.738 128.954 121.223 -0.011 0.000 2.315 94 L HA 0.434 4.769 4.340 -0.008 0.000 0.278 94 L C -0.476 176.374 176.870 -0.034 0.000 1.088 94 L CA 0.373 55.208 54.840 -0.008 0.000 0.899 94 L CB -0.324 41.775 42.059 0.066 0.000 1.277 94 L HN 0.417 nan 8.230 nan 0.000 0.431 95 N N 5.451 124.110 118.700 -0.068 0.000 2.707 95 N HA 0.269 5.004 4.740 -0.008 0.000 0.249 95 N C -2.766 172.687 175.510 -0.096 0.000 1.299 95 N CA -1.098 51.908 53.050 -0.073 0.000 0.769 95 N CB 1.526 39.967 38.487 -0.077 0.000 1.236 95 N HN 0.279 nan 8.380 nan 0.000 0.524 96 P HA 0.072 nan 4.420 nan 0.000 0.263 96 P C 0.333 177.546 177.300 -0.145 0.000 1.195 96 P CA 0.314 63.334 63.100 -0.134 0.000 0.762 96 P CB 0.472 32.103 31.700 -0.115 0.000 0.799 97 R N -0.535 119.842 120.500 -0.205 0.000 3.840 97 R HA -0.155 4.180 4.340 -0.008 0.000 0.464 97 R C 0.584 176.812 176.300 -0.120 0.000 0.986 97 R CA 0.882 56.852 56.100 -0.217 0.000 1.305 97 R CB -1.555 28.640 30.300 -0.175 0.000 1.950 97 R HN 0.549 nan 8.270 nan 0.000 0.526 98 N N -0.113 118.532 118.700 -0.091 0.000 3.539 98 N HA 0.227 4.962 4.740 -0.008 0.000 0.329 98 N C -0.891 174.593 175.510 -0.044 0.000 1.510 98 N CA -0.723 52.303 53.050 -0.040 0.000 0.654 98 N CB 0.024 38.487 38.487 -0.039 0.000 2.690 98 N HN -0.088 nan 8.380 nan 0.000 0.567 99 L N 2.493 123.675 121.223 -0.068 0.000 2.363 99 L HA 0.261 4.596 4.340 -0.008 0.000 0.286 99 L C -0.851 175.940 176.870 -0.133 0.000 1.106 99 L CA 0.323 55.099 54.840 -0.107 0.000 0.859 99 L CB -0.999 40.932 42.059 -0.213 0.000 1.223 99 L HN 0.278 nan 8.230 nan 0.000 0.446 100 D N 5.073 125.399 120.400 -0.122 0.000 2.453 100 D HA 0.444 5.079 4.640 -0.008 0.000 0.238 100 D C -1.036 175.170 176.300 -0.156 0.000 1.088 100 D CA -0.034 53.881 54.000 -0.141 0.000 0.854 100 D CB 0.746 41.445 40.800 -0.168 0.000 1.076 100 D HN 0.422 nan 8.370 nan 0.000 0.533 101 L N 3.009 124.147 121.223 -0.142 0.000 2.354 101 L HA 0.619 4.954 4.340 -0.008 0.000 0.269 101 L C 0.025 176.814 176.870 -0.135 0.000 1.005 101 L CA -1.022 53.733 54.840 -0.142 0.000 0.819 101 L CB 1.938 43.902 42.059 -0.158 0.000 1.311 101 L HN 0.009 nan 8.230 nan 0.000 0.423 102 R N 3.527 123.952 120.500 -0.125 0.000 2.439 102 R HA 0.655 4.990 4.340 -0.008 0.000 0.310 102 R C -1.305 174.837 176.300 -0.264 0.000 0.955 102 R CA -0.589 55.403 56.100 -0.180 0.000 0.853 102 R CB 1.612 31.859 30.300 -0.089 0.000 1.171 102 R HN 0.509 nan 8.270 nan 0.000 0.449 103 L N 3.099 124.078 121.223 -0.406 0.000 2.346 103 L HA 0.588 4.923 4.340 -0.008 0.000 0.276 103 L C -0.450 176.085 176.870 -0.558 0.000 1.006 103 L CA -0.769 53.846 54.840 -0.375 0.000 0.817 103 L CB 1.194 42.991 42.059 -0.438 0.000 1.272 103 L HN 0.391 nan 8.230 nan 0.000 0.421 104 F N 3.257 123.248 119.950 0.069 0.000 2.319 104 F HA 0.339 4.861 4.527 -0.009 0.000 0.356 104 F C 1.079 176.938 175.800 0.097 0.000 1.100 104 F CA -0.558 57.478 58.000 0.060 0.000 1.220 104 F CB 0.487 39.520 39.000 0.055 0.000 1.506 104 F HN 0.392 nan 8.300 nan 0.000 0.512 105 L N 1.411 122.624 121.223 -0.017 0.000 2.261 105 L HA -0.266 4.069 4.340 -0.008 0.000 0.216 105 L C 2.167 179.095 176.870 0.097 0.000 1.114 105 L CA 0.887 55.636 54.840 -0.152 0.000 0.777 105 L CB -0.393 41.487 42.059 -0.299 0.000 0.910 105 L HN 0.570 nan 8.230 nan 0.000 0.440 106 N N -0.669 118.094 118.700 0.105 0.000 2.512 106 N HA -0.175 4.560 4.740 -0.008 0.000 0.183 106 N C 1.343 177.013 175.510 0.267 0.000 1.073 106 N CA 0.723 53.816 53.050 0.072 0.000 0.911 106 N CB -0.190 38.167 38.487 -0.216 0.000 0.964 106 N HN 0.453 nan 8.380 nan 0.000 0.447 107 Q N -0.508 119.504 119.800 0.353 0.000 2.392 107 Q HA 0.061 4.396 4.340 -0.008 0.000 0.203 107 Q C -0.469 175.629 176.000 0.163 0.000 0.917 107 Q CA 0.085 56.086 55.803 0.329 0.000 0.939 107 Q CB -0.033 28.854 28.738 0.249 0.000 1.063 107 Q HN 0.407 nan 8.270 nan 0.000 0.516 108 W N 0.799 122.067 121.300 -0.054 0.000 2.387 108 W HA 0.422 5.075 4.660 -0.012 0.000 0.310 108 W C 0.894 177.319 176.519 -0.158 0.000 1.181 108 W CA -0.388 56.907 57.345 -0.083 0.000 1.333 108 W CB 0.466 29.896 29.460 -0.050 0.000 1.286 108 W HN 0.026 nan 8.180 nan 0.000 0.455 109 A N 2.494 125.241 122.820 -0.122 0.000 1.963 109 A HA 0.299 4.614 4.320 -0.008 0.000 0.207 109 A C 0.745 178.357 177.584 0.046 0.000 1.243 109 A CA 0.982 52.923 52.037 -0.160 0.000 0.728 109 A CB -0.174 18.585 19.000 -0.401 0.000 0.895 109 A HN 0.409 nan 8.150 nan 0.000 0.467 110 S N -2.214 113.561 115.700 0.124 0.000 2.618 110 S HA 0.817 5.282 4.470 -0.008 0.000 0.277 110 S C -0.701 173.993 174.600 0.157 0.000 1.138 110 S CA -0.068 58.199 58.200 0.110 0.000 0.844 110 S CB 1.622 64.902 63.200 0.132 0.000 1.127 110 S HN 1.578 nan 8.310 nan 0.000 0.474 111 A N 0.890 123.646 122.820 -0.107 0.000 2.520 111 A HA 0.870 5.185 4.320 -0.008 0.000 0.298 111 A C -1.655 175.675 177.584 -0.423 0.000 1.051 111 A CA -0.694 51.243 52.037 -0.166 0.000 0.690 111 A CB 0.801 19.657 19.000 -0.240 0.000 1.281 111 A HN 0.734 nan 8.150 nan 0.000 0.402 112 F N -0.416 119.477 119.950 -0.096 0.000 2.629 112 F HA 0.786 5.306 4.527 -0.011 0.000 0.316 112 F C 0.438 176.154 175.800 -0.140 0.000 1.081 112 F CA -0.490 57.468 58.000 -0.070 0.000 0.954 112 F CB 2.595 41.609 39.000 0.024 0.000 1.337 112 F HN 0.495 nan 8.300 nan 0.000 0.474 113 T N 3.149 117.763 114.554 0.101 0.000 2.841 113 T HA 0.770 5.115 4.350 -0.008 0.000 0.283 113 T C -1.402 173.345 174.700 0.078 0.000 1.000 113 T CA -0.523 61.595 62.100 0.031 0.000 0.977 113 T CB 0.534 69.383 68.868 -0.031 0.000 0.979 113 T HN 0.455 nan 8.240 nan 0.000 0.446 114 L N 3.507 124.776 121.223 0.076 0.000 2.370 114 L HA 0.627 4.962 4.340 -0.008 0.000 0.266 114 L C -0.308 176.608 176.870 0.078 0.000 1.002 114 L CA -0.993 53.885 54.840 0.063 0.000 0.818 114 L CB 2.462 44.540 42.059 0.031 0.000 1.325 114 L HN 0.633 nan 8.230 nan 0.000 0.418 115 T N 1.312 115.892 114.554 0.042 0.000 3.038 115 T HA 0.319 4.664 4.350 -0.008 0.000 0.344 115 T C -0.562 174.116 174.700 -0.037 0.000 1.054 115 T CA -0.616 61.456 62.100 -0.047 0.000 1.092 115 T CB 0.957 69.827 68.868 0.004 0.000 1.031 115 T HN 0.690 nan 8.240 nan 0.000 0.482 116 E N 1.869 122.044 120.200 -0.042 0.000 2.277 116 E HA 0.558 4.903 4.350 -0.008 0.000 0.266 116 E C -1.043 175.562 176.600 0.009 0.000 0.901 116 E CA -1.107 55.306 56.400 0.021 0.000 0.782 116 E CB 2.051 31.796 29.700 0.076 0.000 1.228 116 E HN 0.327 nan 8.360 nan 0.000 0.424 117 E N 1.603 121.825 120.200 0.037 0.000 2.200 117 E HA 0.198 4.543 4.350 -0.008 0.000 0.283 117 E C -0.382 176.243 176.600 0.042 0.000 1.015 117 E CA -0.288 56.127 56.400 0.026 0.000 0.819 117 E CB 1.496 31.212 29.700 0.027 0.000 1.081 117 E HN 0.641 nan 8.360 nan 0.000 0.397 118 T N -0.261 114.314 114.554 0.036 0.000 2.841 118 T HA 0.338 4.683 4.350 -0.008 0.000 0.276 118 T C 0.963 175.644 174.700 -0.032 0.000 1.003 118 T CA -0.874 61.253 62.100 0.046 0.000 0.995 118 T CB 1.269 70.198 68.868 0.101 0.000 1.260 118 T HN 0.359 nan 8.240 nan 0.000 0.581 119 R N -0.379 120.056 120.500 -0.108 0.000 2.285 119 R HA 0.011 4.347 4.340 -0.008 0.000 0.213 119 R C 1.110 177.086 176.300 -0.539 0.000 1.068 119 R CA 0.869 56.776 56.100 -0.322 0.000 1.004 119 R CB -0.204 29.842 30.300 -0.423 0.000 0.873 119 R HN 0.630 nan 8.270 nan 0.000 0.467 120 H N -1.152 117.924 119.070 0.010 0.000 2.784 120 H HA 0.321 4.872 4.556 -0.009 0.000 0.273 120 H C 0.835 176.160 175.328 -0.004 0.000 1.112 120 H CA 0.630 56.678 56.048 -0.001 0.000 1.162 120 H CB 1.285 31.043 29.762 -0.006 0.000 1.586 120 H HN 0.304 nan 8.280 nan 0.000 0.548 121 G N 0.477 109.310 108.800 0.055 0.000 2.371 121 G HA2 -0.147 3.808 3.960 -0.008 0.000 0.663 121 G HA3 -0.147 3.808 3.960 -0.008 0.000 0.663 121 G C -1.137 173.779 174.900 0.027 0.000 1.311 121 G CA -0.703 44.420 45.100 0.039 0.000 0.985 121 G HN 0.060 nan 8.290 nan 0.000 0.566 122 V N 2.048 121.967 119.914 0.007 0.000 2.470 122 V HA 0.534 4.649 4.120 -0.008 0.000 0.276 122 V C 0.353 176.407 176.094 -0.066 0.000 1.040 122 V CA -0.209 62.063 62.300 -0.046 0.000 1.008 122 V CB 0.972 32.759 31.823 -0.061 0.000 0.990 122 V HN 0.658 nan 8.190 nan 0.000 0.477 123 R N 3.792 124.236 120.500 -0.094 0.000 2.599 123 R HA 0.516 4.851 4.340 -0.008 0.000 0.295 123 R C -0.707 175.508 176.300 -0.141 0.000 0.963 123 R CA -0.577 55.520 56.100 -0.006 0.000 0.883 123 R CB 1.668 32.065 30.300 0.162 0.000 1.171 123 R HN 0.742 nan 8.270 nan 0.000 0.450 124 H N 0.756 119.862 119.070 0.059 0.000 2.466 124 H HA 0.464 5.015 4.556 -0.008 0.000 0.338 124 H C 0.027 175.343 175.328 -0.019 0.000 1.091 124 H CA -0.452 55.618 56.048 0.037 0.000 1.207 124 H CB 2.019 31.748 29.762 -0.054 0.000 1.466 124 H HN 0.733 nan 8.280 nan 0.000 0.493 125 S N 2.716 118.505 115.700 0.149 0.000 2.625 125 S HA 0.611 5.076 4.470 -0.008 0.000 0.271 125 S C -0.888 173.774 174.600 0.103 0.000 1.161 125 S CA -0.931 57.253 58.200 -0.027 0.000 0.820 125 S CB 1.713 64.454 63.200 -0.765 0.000 1.137 125 S HN 0.460 nan 8.310 nan 0.000 0.470 126 I N 1.235 121.800 120.570 -0.008 0.000 2.436 126 I HA 0.417 4.582 4.170 -0.008 0.000 0.289 126 I C -0.761 175.161 176.117 -0.326 0.000 1.010 126 I CA -0.437 60.740 61.300 -0.205 0.000 1.098 126 I CB 2.017 39.818 38.000 -0.332 0.000 1.266 126 I HN 0.624 nan 8.210 nan 0.000 0.434 127 Q N 6.039 125.623 119.800 -0.360 0.000 2.337 127 Q HA 0.565 4.900 4.340 -0.008 0.000 0.270 127 Q C -1.565 174.121 176.000 -0.524 0.000 1.043 127 Q CA -0.702 54.875 55.803 -0.377 0.000 0.794 127 Q CB 2.896 31.516 28.738 -0.196 0.000 1.281 127 Q HN 0.399 nan 8.270 nan 0.000 0.446 128 F N 1.639 121.331 119.950 -0.430 0.000 2.469 128 F HA 0.582 5.102 4.527 -0.011 0.000 0.332 128 F C -0.451 174.867 175.800 -0.803 0.000 1.103 128 F CA -0.675 57.086 58.000 -0.399 0.000 0.979 128 F CB 1.031 39.833 39.000 -0.329 0.000 1.137 128 F HN 0.403 nan 8.300 nan 0.000 0.463 129 F N 0.673 120.660 119.950 0.061 0.000 2.577 129 F HA 0.397 4.918 4.527 -0.010 0.000 0.318 129 F C -0.053 175.675 175.800 -0.121 0.000 1.065 129 F CA -1.126 56.859 58.000 -0.025 0.000 0.929 129 F CB 1.391 40.429 39.000 0.063 0.000 1.237 129 F HN 0.451 nan 8.300 nan 0.000 0.468 130 D N -0.975 119.447 120.400 0.038 0.000 2.506 130 D HA 0.122 4.757 4.640 -0.008 0.000 0.272 130 D C 0.802 177.074 176.300 -0.047 0.000 1.214 130 D CA -0.206 53.742 54.000 -0.087 0.000 1.067 130 D CB 0.256 41.016 40.800 -0.067 0.000 1.117 130 D HN 0.516 nan 8.370 nan 0.000 0.578 131 H N -1.232 117.883 119.070 0.074 0.000 2.521 131 H HA -0.026 4.534 4.556 0.006 0.000 0.286 131 H C 0.753 176.111 175.328 0.049 0.000 1.034 131 H CA 1.019 57.106 56.048 0.065 0.000 1.278 131 H CB 0.277 30.070 29.762 0.051 0.000 1.386 131 H HN 0.416 nan 8.280 nan 0.000 0.567 132 Q N -0.836 119.048 119.800 0.139 0.000 2.319 132 Q HA 0.200 4.535 4.340 -0.008 0.000 0.202 132 Q C 1.385 177.425 176.000 0.067 0.000 0.896 132 Q CA 0.483 56.340 55.803 0.090 0.000 0.942 132 Q CB 0.869 29.651 28.738 0.074 0.000 1.083 132 Q HN 0.553 nan 8.270 nan 0.000 0.510 133 G N 0.212 109.059 108.800 0.078 0.000 2.143 133 G HA2 -0.215 3.740 3.960 -0.008 0.000 0.249 133 G HA3 -0.215 3.740 3.960 -0.008 0.000 0.249 133 G C -0.442 174.531 174.900 0.122 0.000 0.981 133 G CA 0.103 45.236 45.100 0.055 0.000 0.665 133 G HN 0.281 nan 8.290 nan 0.000 0.528 134 D N 0.598 121.095 120.400 0.161 0.000 2.283 134 D HA 0.602 5.237 4.640 -0.008 0.000 0.248 134 D C 0.841 177.309 176.300 0.280 0.000 1.072 134 D CA 0.573 54.687 54.000 0.190 0.000 0.929 134 D CB 1.296 42.154 40.800 0.096 0.000 1.182 134 D HN 0.622 nan 8.370 nan 0.000 0.433 135 A N 1.467 124.427 122.820 0.234 0.000 2.440 135 A HA 0.241 4.556 4.320 -0.008 0.000 0.251 135 A C 0.961 178.463 177.584 -0.136 0.000 1.089 135 A CA -0.060 51.944 52.037 -0.055 0.000 0.779 135 A CB 0.136 19.113 19.000 -0.039 0.000 1.022 135 A HN 0.652 nan 8.150 nan 0.000 0.492 136 L N 0.282 121.321 121.223 -0.306 0.000 2.362 136 L HA 0.262 4.597 4.340 -0.008 0.000 0.204 136 L C 0.550 177.336 176.870 -0.139 0.000 1.060 136 L CA 0.529 55.167 54.840 -0.338 0.000 0.827 136 L CB 0.073 41.620 42.059 -0.853 0.000 1.027 136 L HN 0.889 nan 8.230 nan 0.000 0.474 137 H N -0.311 118.608 119.070 -0.250 0.000 3.121 137 H HA 0.410 4.961 4.556 -0.009 0.000 0.337 137 H C -1.549 173.844 175.328 0.107 0.000 1.198 137 H CA -1.056 54.983 56.048 -0.014 0.000 1.274 137 H CB 1.284 31.061 29.762 0.025 0.000 1.954 137 H HN -0.170 nan 8.280 nan 0.000 0.531 138 K N 3.190 123.397 120.400 -0.321 0.000 2.422 138 K HA 0.625 4.940 4.320 -0.008 0.000 0.251 138 K C -1.336 175.159 176.600 -0.175 0.000 0.933 138 K CA -1.130 55.047 56.287 -0.183 0.000 0.798 138 K CB 3.066 35.541 32.500 -0.043 0.000 1.238 138 K HN 0.202 nan 8.250 nan 0.000 0.428 139 V N 3.184 123.056 119.914 -0.069 0.000 2.407 139 V HA 0.361 4.476 4.120 -0.008 0.000 0.291 139 V C -1.205 174.901 176.094 0.020 0.000 1.018 139 V CA -0.900 61.474 62.300 0.124 0.000 0.842 139 V CB 0.456 32.443 31.823 0.274 0.000 0.996 139 V HN 0.624 nan 8.190 nan 0.000 0.426 140 Y N 2.378 122.736 120.300 0.097 0.000 2.387 140 Y HA 0.561 5.106 4.550 -0.008 0.000 0.336 140 Y C 0.387 176.210 175.900 -0.127 0.000 1.067 140 Y CA -0.806 57.294 58.100 -0.000 0.000 1.114 140 Y CB 2.004 40.456 38.460 -0.013 0.000 1.208 140 Y HN 0.387 nan 8.280 nan 0.000 0.458 141 V N 2.932 122.731 119.914 -0.191 0.000 2.715 141 V HA 0.244 4.359 4.120 -0.008 0.000 0.299 141 V C 0.342 176.369 176.094 -0.112 0.000 1.054 141 V CA 0.093 62.168 62.300 -0.374 0.000 1.077 141 V CB 1.042 32.480 31.823 -0.641 0.000 0.972 141 V HN 0.970 nan 8.190 nan 0.000 0.484 142 T N 0.502 114.994 114.554 -0.103 0.000 2.858 142 T HA 0.393 4.738 4.350 -0.008 0.000 0.285 142 T C 0.700 175.367 174.700 -0.055 0.000 1.052 142 T CA -0.641 61.432 62.100 -0.044 0.000 1.009 142 T CB 1.577 70.439 68.868 -0.010 0.000 1.241 142 T HN 0.544 nan 8.240 nan 0.000 0.542 143 E N -0.168 120.014 120.200 -0.029 0.000 2.338 143 E HA -0.101 4.245 4.350 -0.008 0.000 0.197 143 E C 1.637 178.224 176.600 -0.022 0.000 1.007 143 E CA 0.913 57.298 56.400 -0.026 0.000 0.849 143 E CB 0.078 29.770 29.700 -0.013 0.000 0.774 143 E HN 0.585 nan 8.360 nan 0.000 0.506 144 Q N -0.398 119.393 119.800 -0.016 0.000 2.319 144 Q HA 0.068 4.403 4.340 -0.008 0.000 0.209 144 Q C 0.218 176.218 176.000 -0.002 0.000 0.884 144 Q CA 0.043 55.844 55.803 -0.003 0.000 0.938 144 Q CB 0.859 29.603 28.738 0.009 0.000 1.098 144 Q HN 0.009 nan 8.270 nan 0.000 0.517 145 T N 1.939 116.478 114.554 -0.025 0.000 2.932 145 T HA -0.049 4.296 4.350 -0.008 0.000 0.312 145 T C -0.033 174.665 174.700 -0.002 0.000 1.071 145 T CA 0.006 62.095 62.100 -0.019 0.000 1.128 145 T CB 0.534 69.334 68.868 -0.114 0.000 0.984 145 T HN 0.047 nan 8.240 nan 0.000 0.549 146 D N 3.161 123.589 120.400 0.046 0.000 2.402 146 D HA 0.061 4.696 4.640 -0.008 0.000 0.235 146 D C 1.125 177.471 176.300 0.076 0.000 1.226 146 D CA -0.436 53.598 54.000 0.056 0.000 0.918 146 D CB 0.325 41.169 40.800 0.073 0.000 1.043 146 D HN 0.236 nan 8.370 nan 0.000 0.506 147 M N 4.254 123.874 119.600 0.032 0.000 2.108 147 M HA -0.070 4.405 4.480 -0.008 0.000 0.261 147 M C -0.807 175.552 176.300 0.098 0.000 1.066 147 M CA 1.160 56.483 55.300 0.038 0.000 1.107 147 M CB -2.106 30.473 32.600 -0.034 0.000 1.356 147 M HN 0.307 nan 8.290 nan 0.000 0.406 148 P HA -0.054 nan 4.420 nan 0.000 0.217 148 P C 1.310 178.663 177.300 0.089 0.000 1.150 148 P CA 1.878 65.019 63.100 0.069 0.000 0.832 148 P CB -0.147 31.580 31.700 0.045 0.000 0.787 149 A N -1.065 121.817 122.820 0.104 0.000 1.930 149 A HA -0.174 4.141 4.320 -0.008 0.000 0.217 149 A C 2.164 179.835 177.584 0.146 0.000 1.175 149 A CA 0.954 53.055 52.037 0.107 0.000 0.627 149 A CB -1.852 17.210 19.000 0.103 0.000 0.815 149 A HN 0.282 nan 8.150 nan 0.000 0.443 150 W N 1.148 122.447 121.300 -0.001 0.000 2.355 150 W HA -0.153 4.503 4.660 -0.007 0.000 0.309 150 W C 1.679 178.194 176.519 -0.006 0.000 1.206 150 W CA 1.927 59.266 57.345 -0.009 0.000 1.284 150 W CB -0.314 29.128 29.460 -0.030 0.000 1.145 150 W HN 0.548 nan 8.180 nan 0.000 0.502 151 E N 0.369 120.699 120.200 0.216 0.000 2.110 151 E HA -0.176 4.169 4.350 -0.008 0.000 0.193 151 E C 2.376 178.989 176.600 0.021 0.000 0.988 151 E CA 1.439 57.903 56.400 0.107 0.000 0.804 151 E CB -0.434 29.333 29.700 0.112 0.000 0.745 151 E HN 0.230 nan 8.360 nan 0.000 0.458 152 A N 1.173 124.011 122.820 0.030 0.000 2.015 152 A HA -0.097 4.218 4.320 -0.008 0.000 0.219 152 A C 2.123 179.707 177.584 0.000 0.000 1.163 152 A CA 0.646 52.690 52.037 0.012 0.000 0.646 152 A CB -0.433 18.580 19.000 0.022 0.000 0.806 152 A HN 0.265 nan 8.150 nan 0.000 0.448 153 L N -0.561 120.650 121.223 -0.021 0.000 2.056 153 L HA -0.080 4.255 4.340 -0.008 0.000 0.207 153 L C 2.300 179.181 176.870 0.017 0.000 1.078 153 L CA 1.203 56.049 54.840 0.010 0.000 0.749 153 L CB -0.220 41.761 42.059 -0.129 0.000 0.901 153 L HN 0.390 nan 8.230 nan 0.000 0.433 154 L N -0.104 121.029 121.223 -0.150 0.000 2.046 154 L HA -0.183 4.152 4.340 -0.008 0.000 0.208 154 L C 2.857 179.707 176.870 -0.034 0.000 1.077 154 L CA 1.095 55.856 54.840 -0.131 0.000 0.747 154 L CB -0.912 41.028 42.059 -0.197 0.000 0.896 154 L HN 0.355 nan 8.230 nan 0.000 0.432 155 A N -0.803 121.998 122.820 -0.033 0.000 1.978 155 A HA -0.215 4.100 4.320 -0.008 0.000 0.220 155 A C 2.233 179.780 177.584 -0.061 0.000 1.170 155 A CA 1.399 53.416 52.037 -0.034 0.000 0.636 155 A CB -0.277 18.707 19.000 -0.027 0.000 0.810 155 A HN 0.409 nan 8.150 nan 0.000 0.448 156 Q N -2.124 117.632 119.800 -0.073 0.000 2.354 156 Q HA 0.108 4.443 4.340 -0.008 0.000 0.203 156 Q C 1.004 176.772 176.000 -0.388 0.000 0.933 156 Q CA 0.887 56.557 55.803 -0.222 0.000 0.901 156 Q CB -0.062 28.507 28.738 -0.281 0.000 1.007 156 Q HN 0.775 nan 8.270 nan 0.000 0.495 157 F N -0.489 119.397 119.950 -0.105 0.000 2.717 157 F HA 0.260 4.781 4.527 -0.010 0.000 0.297 157 F C 0.977 176.709 175.800 -0.113 0.000 1.113 157 F CA -0.358 57.576 58.000 -0.110 0.000 1.319 157 F CB 0.706 39.624 39.000 -0.136 0.000 1.097 157 F HN -0.137 nan 8.300 nan 0.000 0.595 158 I N 1.242 121.829 120.570 0.027 0.000 2.692 158 I HA 0.070 4.235 4.170 -0.008 0.000 0.284 158 I C 0.588 176.682 176.117 -0.037 0.000 1.159 158 I CA 0.171 61.461 61.300 -0.017 0.000 1.423 158 I CB 0.769 38.752 38.000 -0.028 0.000 1.380 158 I HN 0.062 nan 8.210 nan 0.000 0.580 159 T N 0.096 114.622 114.554 -0.047 0.000 2.863 159 T HA 0.273 4.618 4.350 -0.008 0.000 0.285 159 T C 0.843 175.512 174.700 -0.052 0.000 1.009 159 T CA -0.454 61.615 62.100 -0.051 0.000 0.989 159 T CB 1.665 70.502 68.868 -0.051 0.000 1.004 159 T HN 0.705 nan 8.240 nan 0.000 0.455 160 T N -0.100 114.426 114.554 -0.047 0.000 2.867 160 T HA 0.036 4.381 4.350 -0.008 0.000 0.268 160 T C 0.402 175.073 174.700 -0.048 0.000 1.057 160 T CA 0.652 62.725 62.100 -0.046 0.000 1.136 160 T CB -0.443 68.402 68.868 -0.039 0.000 0.874 160 T HN 0.691 nan 8.240 nan 0.000 0.466 161 E N 2.145 122.320 120.200 -0.041 0.000 2.331 161 E HA 0.477 4.822 4.350 -0.008 0.000 0.272 161 E C -0.267 176.309 176.600 -0.039 0.000 1.036 161 E CA -0.313 56.068 56.400 -0.032 0.000 0.864 161 E CB 0.548 30.237 29.700 -0.019 0.000 1.035 161 E HN 0.200 nan 8.360 nan 0.000 0.408 162 N N 2.663 121.347 118.700 -0.026 0.000 2.765 162 N HA 0.218 4.953 4.740 -0.008 0.000 0.277 162 N C -2.682 172.907 175.510 0.131 0.000 1.750 162 N CA -1.913 51.124 53.050 -0.023 0.000 0.827 162 N CB 0.408 38.795 38.487 -0.165 0.000 1.200 162 N HN 0.228 nan 8.380 nan 0.000 0.494 163 P HA -0.004 nan 4.420 nan 0.000 0.266 163 P C -0.039 177.386 177.300 0.209 0.000 1.193 163 P CA 0.063 63.246 63.100 0.138 0.000 0.770 163 P CB 0.732 32.474 31.700 0.070 0.000 0.836 164 E N 2.309 122.571 120.200 0.103 0.000 2.442 164 E HA 0.042 4.387 4.350 -0.008 0.000 0.262 164 E C -0.560 176.008 176.600 -0.052 0.000 1.004 164 E CA -0.363 56.004 56.400 -0.055 0.000 0.928 164 E CB 0.159 29.829 29.700 -0.051 0.000 0.937 164 E HN 0.324 nan 8.360 nan 0.000 0.446 165 L N 3.839 124.977 121.223 -0.141 0.000 2.380 165 L HA 0.078 4.413 4.340 -0.008 0.000 0.273 165 L C 0.309 177.172 176.870 -0.012 0.000 1.138 165 L CA -0.075 54.742 54.840 -0.038 0.000 0.832 165 L CB 0.812 42.842 42.059 -0.048 0.000 1.124 165 L HN 0.623 nan 8.230 nan 0.000 0.454 166 Q N 5.020 124.842 119.800 0.037 0.000 2.571 166 Q HA 0.397 4.733 4.340 -0.008 0.000 0.222 166 Q C -0.766 175.278 176.000 0.073 0.000 1.167 166 Q CA -0.176 55.654 55.803 0.045 0.000 0.966 166 Q CB 0.647 29.419 28.738 0.057 0.000 1.274 166 Q HN 0.539 nan 8.270 nan 0.000 0.552 167 L N 1.838 123.090 121.223 0.047 0.000 2.439 167 L HA 0.405 4.740 4.340 -0.008 0.000 0.259 167 L C 0.703 177.605 176.870 0.053 0.000 1.129 167 L CA -0.334 54.545 54.840 0.064 0.000 0.803 167 L CB 0.669 42.747 42.059 0.033 0.000 1.161 167 L HN 0.572 nan 8.230 nan 0.000 0.462 168 E N 0.759 120.997 120.200 0.063 0.000 2.459 168 E HA 0.641 4.986 4.350 -0.008 0.000 0.275 168 E C -2.733 173.887 176.600 0.033 0.000 0.987 168 E CA -1.744 54.676 56.400 0.033 0.000 0.828 168 E CB 1.512 31.216 29.700 0.006 0.000 1.428 168 E HN 0.311 nan 8.360 nan 0.000 0.457 181 T N -0.947 113.620 114.554 0.021 0.000 2.837 181 T HA 0.462 4.807 4.350 -0.008 0.000 0.285 181 T C 0.482 175.200 174.700 0.030 0.000 0.984 181 T CA 0.463 62.577 62.100 0.023 0.000 1.049 181 T CB 1.128 70.008 68.868 0.020 0.000 0.947 181 T HN 0.078 nan 8.240 nan 0.000 0.472 182 D N 1.641 122.057 120.400 0.027 0.000 2.157 182 D HA -0.178 4.457 4.640 -0.008 0.000 0.191 182 D C 1.691 178.010 176.300 0.032 0.000 1.004 182 D CA 1.665 55.683 54.000 0.030 0.000 0.854 182 D CB -0.090 40.724 40.800 0.023 0.000 0.936 182 D HN 0.866 nan 8.370 nan 0.000 0.446 183 E N -0.067 120.149 120.200 0.026 0.000 2.110 183 E HA -0.154 4.192 4.350 -0.008 0.000 0.193 183 E C 1.957 178.581 176.600 0.039 0.000 0.988 183 E CA 0.976 57.392 56.400 0.026 0.000 0.804 183 E CB 0.009 29.721 29.700 0.021 0.000 0.745 183 E HN 0.240 nan 8.360 nan 0.000 0.458 184 A N 0.521 123.366 122.820 0.043 0.000 1.873 184 A HA -0.107 4.208 4.320 -0.008 0.000 0.215 184 A C 2.427 180.059 177.584 0.079 0.000 1.186 184 A CA 1.225 53.294 52.037 0.053 0.000 0.616 184 A CB -0.684 18.342 19.000 0.043 0.000 0.823 184 A HN 0.181 nan 8.150 nan 0.000 0.442 185 V N 1.043 121.008 119.914 0.086 0.000 2.252 185 V HA -0.322 3.793 4.120 -0.008 0.000 0.249 185 V C 2.479 178.682 176.094 0.181 0.000 1.056 185 V CA 2.465 64.846 62.300 0.134 0.000 1.022 185 V CB -0.820 31.080 31.823 0.128 0.000 0.641 185 V HN 0.711 nan 8.190 nan 0.000 0.445 186 D N 0.215 120.682 120.400 0.112 0.000 2.116 186 D HA -0.224 4.411 4.640 -0.008 0.000 0.193 186 D C 2.131 178.502 176.300 0.119 0.000 0.998 186 D CA 2.014 56.055 54.000 0.070 0.000 0.836 186 D CB 0.102 40.901 40.800 -0.001 0.000 0.951 186 D HN 0.427 nan 8.370 nan 0.000 0.449 187 A N 0.618 123.501 122.820 0.105 0.000 1.930 187 A HA -0.154 4.161 4.320 -0.008 0.000 0.217 187 A C 2.162 179.834 177.584 0.148 0.000 1.175 187 A CA 1.464 53.566 52.037 0.108 0.000 0.627 187 A CB -0.522 18.523 19.000 0.074 0.000 0.815 187 A HN 0.310 nan 8.150 nan 0.000 0.443 188 E N -1.248 119.047 120.200 0.159 0.000 2.077 188 E HA -0.217 4.128 4.350 -0.008 0.000 0.193 188 E C 1.819 178.570 176.600 0.251 0.000 0.989 188 E CA 1.196 57.696 56.400 0.166 0.000 0.800 188 E CB -0.224 29.557 29.700 0.135 0.000 0.746 188 E HN 0.857 nan 8.360 nan 0.000 0.452 189 W N 1.876 123.238 121.300 0.102 0.000 2.358 189 W HA -0.131 4.524 4.660 -0.008 0.000 0.303 189 W C 1.661 178.247 176.519 0.113 0.000 1.208 189 W CA 1.327 58.757 57.345 0.141 0.000 1.274 189 W CB -0.270 29.294 29.460 0.173 0.000 1.138 189 W HN -0.038 nan 8.180 nan 0.000 0.515 190 R N 0.042 120.811 120.500 0.450 0.000 2.148 190 R HA -0.048 4.287 4.340 -0.008 0.000 0.227 190 R C 2.325 178.740 176.300 0.193 0.000 1.103 190 R CA 1.258 57.551 56.100 0.321 0.000 0.983 190 R CB -0.560 29.865 30.300 0.209 0.000 0.874 190 R HN 0.093 nan 8.270 nan 0.000 0.451 191 A N 0.517 123.432 122.820 0.157 0.000 2.169 191 A HA 0.075 4.390 4.320 -0.008 0.000 0.212 191 A C 0.932 178.548 177.584 0.054 0.000 1.153 191 A CA 0.098 52.188 52.037 0.089 0.000 0.756 191 A CB -0.100 18.947 19.000 0.079 0.000 0.813 191 A HN 0.137 nan 8.150 nan 0.000 0.471 192 M N 0.271 119.906 119.600 0.058 0.000 2.250 192 M HA 0.046 4.521 4.480 -0.008 0.000 0.325 192 M C 1.197 177.476 176.300 -0.035 0.000 1.084 192 M CA 0.832 56.131 55.300 -0.002 0.000 1.161 192 M CB 0.671 33.247 32.600 -0.040 0.000 1.481 192 M HN 0.374 nan 8.290 nan 0.000 0.449 193 T N -2.568 111.959 114.554 -0.046 0.000 3.010 193 T HA 0.245 4.590 4.350 -0.008 0.000 0.257 193 T C -0.356 174.303 174.700 -0.069 0.000 1.020 193 T CA -0.294 61.772 62.100 -0.057 0.000 0.938 193 T CB 0.052 68.898 68.868 -0.036 0.000 1.049 193 T HN 0.719 nan 8.240 nan 0.000 0.522 194 D N 0.256 120.612 120.400 -0.073 0.000 2.717 194 D HA 0.331 4.966 4.640 -0.008 0.000 0.223 194 D C 1.132 177.355 176.300 -0.128 0.000 1.240 194 D CA -0.302 53.654 54.000 -0.073 0.000 0.801 194 D CB 1.869 42.665 40.800 -0.006 0.000 1.556 194 D HN -0.097 nan 8.370 nan 0.000 0.462 195 V N 1.507 121.302 119.914 -0.198 0.000 2.392 195 V HA -0.208 3.907 4.120 -0.008 0.000 0.249 195 V C 1.607 177.448 176.094 -0.422 0.000 1.059 195 V CA 1.876 63.977 62.300 -0.330 0.000 1.051 195 V CB -1.230 30.354 31.823 -0.400 0.000 0.658 195 V HN 0.677 nan 8.190 nan 0.000 0.455 196 H N 0.838 119.765 119.070 -0.239 0.000 2.541 196 H HA -0.038 4.513 4.556 -0.009 0.000 0.289 196 H C 2.128 177.198 175.328 -0.430 0.000 1.054 196 H CA 1.607 57.449 56.048 -0.343 0.000 1.250 196 H CB -0.297 29.402 29.762 -0.105 0.000 1.369 196 H HN 0.599 nan 8.280 nan 0.000 0.578 197 E N -0.425 119.654 120.200 -0.201 0.000 2.481 197 E HA -0.059 4.286 4.350 -0.008 0.000 0.195 197 E C 1.127 177.616 176.600 -0.185 0.000 1.047 197 E CA -0.075 56.236 56.400 -0.148 0.000 0.867 197 E CB -0.031 29.624 29.700 -0.075 0.000 0.858 197 E HN 0.496 nan 8.360 nan 0.000 0.513 198 F N 0.317 119.976 119.950 -0.485 0.000 2.171 198 F HA -0.239 4.284 4.527 -0.007 0.000 0.300 198 F C 1.423 177.081 175.800 -0.237 0.000 1.090 198 F CA 1.394 59.142 58.000 -0.419 0.000 1.293 198 F CB -0.015 38.700 39.000 -0.475 0.000 1.013 198 F HN 0.009 nan 8.300 nan 0.000 0.486 199 F N -0.171 119.759 119.950 -0.034 0.000 2.134 199 F HA -0.255 4.268 4.527 -0.007 0.000 0.299 199 F C 2.661 178.387 175.800 -0.124 0.000 1.097 199 F CA 1.185 59.124 58.000 -0.101 0.000 1.264 199 F CB -1.066 37.956 39.000 0.036 0.000 1.001 199 F HN 0.035 nan 8.300 nan 0.000 0.479 200 Q N 1.308 121.139 119.800 0.053 0.000 2.079 200 Q HA -0.203 4.132 4.340 -0.008 0.000 0.200 200 Q C 2.345 178.308 176.000 -0.061 0.000 0.974 200 Q CA 1.404 57.217 55.803 0.017 0.000 0.840 200 Q CB -0.348 28.405 28.738 0.026 0.000 0.898 200 Q HN 0.567 nan 8.270 nan 0.000 0.430 201 L N 0.633 121.779 121.223 -0.127 0.000 2.021 201 L HA -0.260 4.075 4.340 -0.008 0.000 0.215 201 L C 2.307 179.054 176.870 -0.204 0.000 1.074 201 L CA 1.452 56.197 54.840 -0.157 0.000 0.760 201 L CB -0.257 41.688 42.059 -0.191 0.000 0.889 201 L HN 0.277 nan 8.230 nan 0.000 0.433 202 L N -0.725 120.294 121.223 -0.340 0.000 2.093 202 L HA -0.220 4.115 4.340 -0.008 0.000 0.208 202 L C 2.670 179.455 176.870 -0.142 0.000 1.085 202 L CA 1.271 55.939 54.840 -0.287 0.000 0.755 202 L CB -0.551 41.286 42.059 -0.370 0.000 0.904 202 L HN 0.280 nan 8.230 nan 0.000 0.435 203 K N 0.674 121.015 120.400 -0.098 0.000 2.026 203 K HA -0.194 4.121 4.320 -0.008 0.000 0.208 203 K C 2.296 178.873 176.600 -0.038 0.000 1.048 203 K CA 1.392 57.648 56.287 -0.050 0.000 0.929 203 K CB -0.027 32.465 32.500 -0.014 0.000 0.713 203 K HN 0.278 nan 8.250 nan 0.000 0.439 204 R N -0.030 120.449 120.500 -0.035 0.000 2.237 204 R HA -0.036 4.299 4.340 -0.008 0.000 0.219 204 R C 0.598 176.887 176.300 -0.019 0.000 1.080 204 R CA 1.302 57.390 56.100 -0.020 0.000 0.995 204 R CB -0.130 30.165 30.300 -0.009 0.000 0.875 204 R HN 0.170 nan 8.270 nan 0.000 0.462 205 N N 1.056 119.738 118.700 -0.031 0.000 2.184 205 N HA -0.059 4.676 4.740 -0.008 0.000 0.206 205 N C -0.553 174.939 175.510 -0.030 0.000 1.151 205 N CA 0.252 53.289 53.050 -0.021 0.000 0.878 205 N CB 0.224 38.704 38.487 -0.012 0.000 1.014 205 N HN 0.269 nan 8.380 nan 0.000 0.512 206 N N 0.746 119.421 118.700 -0.041 0.000 2.696 206 N HA -0.191 4.544 4.740 -0.008 0.000 0.256 206 N C -1.631 173.847 175.510 -0.053 0.000 1.031 206 N CA 0.331 53.355 53.050 -0.043 0.000 0.730 206 N CB -1.073 37.397 38.487 -0.028 0.000 0.894 206 N HN 0.021 nan 8.380 nan 0.000 0.544 207 L N 0.466 121.642 121.223 -0.077 0.000 2.354 207 L HA 0.657 4.992 4.340 -0.008 0.000 0.264 207 L C 0.953 177.747 176.870 -0.127 0.000 1.008 207 L CA -0.466 54.318 54.840 -0.093 0.000 0.819 207 L CB 1.416 43.419 42.059 -0.094 0.000 1.339 207 L HN 0.416 nan 8.230 nan 0.000 0.420 208 T N -1.725 112.745 114.554 -0.140 0.000 2.881 208 T HA 0.430 4.775 4.350 -0.008 0.000 0.278 208 T C 1.264 175.794 174.700 -0.283 0.000 0.982 208 T CA -0.491 61.505 62.100 -0.173 0.000 0.989 208 T CB 1.016 69.792 68.868 -0.153 0.000 1.058 208 T HN 0.531 nan 8.240 nan 0.000 0.529 209 R N 0.258 120.560 120.500 -0.330 0.000 2.083 209 R HA -0.136 4.199 4.340 -0.008 0.000 0.237 209 R C 2.764 178.327 176.300 -1.228 0.000 1.137 209 R CA 1.975 57.705 56.100 -0.617 0.000 0.951 209 R CB -0.391 29.700 30.300 -0.349 0.000 0.851 209 R HN 0.736 nan 8.270 nan 0.000 0.434 210 Q N 0.208 119.414 119.800 -0.990 0.000 2.170 210 Q HA -0.188 4.147 4.340 -0.008 0.000 0.203 210 Q C 2.143 177.830 176.000 -0.521 0.000 0.976 210 Q CA 1.324 56.566 55.803 -0.935 0.000 0.858 210 Q CB 0.057 28.380 28.738 -0.692 0.000 0.907 210 Q HN 0.439 nan 8.270 nan 0.000 0.433 211 Q N -0.276 119.317 119.800 -0.346 0.000 2.119 211 Q HA -0.111 4.224 4.340 -0.008 0.000 0.201 211 Q C 2.082 178.013 176.000 -0.114 0.000 0.972 211 Q CA 1.198 56.897 55.803 -0.173 0.000 0.847 211 Q CB -0.100 28.561 28.738 -0.127 0.000 0.903 211 Q HN 0.375 nan 8.270 nan 0.000 0.433 212 A N 0.409 123.151 122.820 -0.129 0.000 1.930 212 A HA -0.148 4.167 4.320 -0.008 0.000 0.217 212 A C 1.670 179.405 177.584 0.252 0.000 1.175 212 A CA 0.966 53.066 52.037 0.105 0.000 0.627 212 A CB -0.534 18.600 19.000 0.223 0.000 0.815 212 A HN 0.266 nan 8.150 nan 0.000 0.443 213 F N 0.300 120.183 119.950 -0.112 0.000 2.134 213 F HA -0.096 4.428 4.527 -0.006 0.000 0.299 213 F C 2.489 178.135 175.800 -0.256 0.000 1.097 213 F CA 1.125 58.907 58.000 -0.364 0.000 1.264 213 F CB -0.945 37.335 39.000 -1.201 0.000 1.001 213 F HN 0.213 nan 8.300 nan 0.000 0.479 214 R N -0.094 120.409 120.500 0.006 0.000 2.115 214 R HA -0.013 4.322 4.340 -0.008 0.000 0.226 214 R C 2.364 178.719 176.300 0.091 0.000 1.100 214 R CA 1.069 57.248 56.100 0.132 0.000 0.980 214 R CB -0.616 29.752 30.300 0.113 0.000 0.875 214 R HN 0.229 nan 8.270 nan 0.000 0.445 215 A N 1.563 124.418 122.820 0.059 0.000 1.897 215 A HA -0.033 4.282 4.320 -0.008 0.000 0.215 215 A C 1.468 179.064 177.584 0.021 0.000 1.181 215 A CA 0.924 52.989 52.037 0.046 0.000 0.620 215 A CB -0.658 18.374 19.000 0.054 0.000 0.821 215 A HN 0.176 nan 8.150 nan 0.000 0.443 216 V N -2.209 117.696 119.914 -0.014 0.000 3.441 216 V HA 0.584 4.699 4.120 -0.008 0.000 0.300 216 V C 0.929 176.947 176.094 -0.126 0.000 1.091 216 V CA -0.834 61.389 62.300 -0.129 0.000 1.099 216 V CB -0.235 31.355 31.823 -0.387 0.000 1.138 216 V HN 0.549 nan 8.190 nan 0.000 0.471 217 G N 0.853 109.551 108.800 -0.169 0.000 2.554 217 G HA2 0.096 4.052 3.960 -0.008 0.000 0.238 217 G HA3 0.096 4.052 3.960 -0.008 0.000 0.238 217 G C 0.407 175.243 174.900 -0.107 0.000 1.259 217 G CA -0.199 44.830 45.100 -0.119 0.000 0.843 217 G HN 0.881 nan 8.290 nan 0.000 0.582 218 N N 0.515 119.186 118.700 -0.048 0.000 2.550 218 N HA -0.067 4.668 4.740 -0.008 0.000 0.186 218 N C 1.560 177.058 175.510 -0.020 0.000 1.110 218 N CA 1.014 54.063 53.050 -0.001 0.000 0.912 218 N CB 0.197 38.679 38.487 -0.007 0.000 0.968 218 N HN 0.744 nan 8.380 nan 0.000 0.448 219 D N -0.106 120.244 120.400 -0.084 0.000 2.289 219 D HA -0.053 4.582 4.640 -0.008 0.000 0.207 219 D C 1.599 177.843 176.300 -0.093 0.000 0.966 219 D CA 0.277 54.217 54.000 -0.100 0.000 0.868 219 D CB -0.172 40.550 40.800 -0.130 0.000 0.943 219 D HN 0.263 nan 8.370 nan 0.000 0.514 220 L N -0.095 121.023 121.223 -0.176 0.000 2.298 220 L HA 0.346 4.681 4.340 -0.008 0.000 0.209 220 L C 0.952 177.691 176.870 -0.219 0.000 1.084 220 L CA 0.344 55.003 54.840 -0.303 0.000 0.816 220 L CB 0.151 41.703 42.059 -0.845 0.000 0.967 220 L HN 0.016 nan 8.230 nan 0.000 0.460 221 A N -0.151 122.591 122.820 -0.130 0.000 2.456 221 A HA 0.586 4.901 4.320 -0.008 0.000 0.288 221 A C -1.632 176.132 177.584 0.300 0.000 1.042 221 A CA -0.369 51.657 52.037 -0.018 0.000 0.738 221 A CB 0.622 19.501 19.000 -0.203 0.000 1.266 221 A HN 0.209 nan 8.150 nan 0.000 0.407 222 Y N -0.253 120.156 120.300 0.182 0.000 2.524 222 Y HA 0.737 5.282 4.550 -0.008 0.000 0.347 222 Y C -0.371 175.408 175.900 -0.200 0.000 1.005 222 Y CA -1.076 57.036 58.100 0.019 0.000 1.025 222 Y CB 1.128 39.551 38.460 -0.062 0.000 1.275 222 Y HN 0.608 nan 8.280 nan 0.000 0.460 223 Q N 2.541 122.075 119.800 -0.443 0.000 2.293 223 Q HA 0.592 4.928 4.340 -0.008 0.000 0.251 223 Q C -0.395 175.444 176.000 -0.269 0.000 0.930 223 Q CA -0.918 54.490 55.803 -0.659 0.000 0.893 223 Q CB 2.270 30.508 28.738 -0.834 0.000 1.215 223 Q HN 0.737 nan 8.270 nan 0.000 0.425 224 V N -1.713 118.047 119.914 -0.257 0.000 3.126 224 V HA 0.480 4.595 4.120 -0.008 0.000 0.314 224 V C -0.505 175.518 176.094 -0.118 0.000 1.138 224 V CA -1.252 60.972 62.300 -0.126 0.000 1.034 224 V CB 1.864 33.631 31.823 -0.094 0.000 1.075 224 V HN 0.548 nan 8.190 nan 0.000 0.442 225 D N 0.935 121.291 120.400 -0.073 0.000 2.399 225 D HA 0.202 4.837 4.640 -0.008 0.000 0.241 225 D C 1.072 177.344 176.300 -0.047 0.000 1.133 225 D CA 0.584 54.548 54.000 -0.059 0.000 0.890 225 D CB 0.443 41.219 40.800 -0.041 0.000 1.201 225 D HN 0.744 nan 8.370 nan 0.000 0.432 226 N N -0.289 118.389 118.700 -0.038 0.000 2.585 226 N HA -0.135 4.600 4.740 -0.008 0.000 0.188 226 N C 1.018 176.521 175.510 -0.011 0.000 1.102 226 N CA 0.383 53.421 53.050 -0.021 0.000 0.920 226 N CB 0.118 38.595 38.487 -0.017 0.000 0.963 226 N HN 0.258 nan 8.380 nan 0.000 0.447 227 S N -1.332 114.361 115.700 -0.013 0.000 2.575 227 S HA 0.153 4.618 4.470 -0.008 0.000 0.215 227 S C 1.666 176.265 174.600 -0.001 0.000 0.966 227 S CA -0.226 57.971 58.200 -0.004 0.000 0.911 227 S CB 0.276 63.473 63.200 -0.005 0.000 0.780 227 S HN 0.033 nan 8.310 nan 0.000 0.514 228 S N 2.213 117.908 115.700 -0.010 0.000 2.383 228 S HA -0.065 4.400 4.470 -0.008 0.000 0.229 228 S C 1.661 176.266 174.600 0.008 0.000 1.030 228 S CA 1.358 59.550 58.200 -0.012 0.000 1.002 228 S CB -0.590 62.591 63.200 -0.031 0.000 0.829 228 S HN 0.522 nan 8.310 nan 0.000 0.467 229 L N 1.796 123.033 121.223 0.023 0.000 1.989 229 L HA -0.111 4.225 4.340 -0.008 0.000 0.211 229 L C 2.313 179.214 176.870 0.053 0.000 1.071 229 L CA 1.995 56.864 54.840 0.048 0.000 0.749 229 L CB -1.432 40.659 42.059 0.053 0.000 0.890 229 L HN 0.177 nan 8.230 nan 0.000 0.431 230 T N -0.577 114.002 114.554 0.042 0.000 2.759 230 T HA -0.217 4.128 4.350 -0.008 0.000 0.269 230 T C 1.816 176.542 174.700 0.043 0.000 1.042 230 T CA 1.795 63.922 62.100 0.045 0.000 1.140 230 T CB -0.169 68.722 68.868 0.039 0.000 0.864 230 T HN 0.513 nan 8.240 nan 0.000 0.455 231 Q N 0.227 120.045 119.800 0.029 0.000 2.050 231 Q HA 0.015 4.350 4.340 -0.008 0.000 0.202 231 Q C 2.423 178.441 176.000 0.031 0.000 0.980 231 Q CA 1.073 56.889 55.803 0.022 0.000 0.840 231 Q CB -0.305 28.436 28.738 0.004 0.000 0.898 231 Q HN 0.435 nan 8.270 nan 0.000 0.424 232 L N 0.378 121.623 121.223 0.036 0.000 2.056 232 L HA -0.177 4.158 4.340 -0.008 0.000 0.207 232 L C 2.270 179.208 176.870 0.112 0.000 1.078 232 L CA 0.933 55.810 54.840 0.062 0.000 0.749 232 L CB -0.244 41.859 42.059 0.073 0.000 0.901 232 L HN 0.303 nan 8.230 nan 0.000 0.433 233 L N -0.629 120.658 121.223 0.107 0.000 2.093 233 L HA -0.201 4.134 4.340 -0.008 0.000 0.208 233 L C 2.285 179.212 176.870 0.095 0.000 1.085 233 L CA 0.914 55.822 54.840 0.114 0.000 0.755 233 L CB -0.545 41.569 42.059 0.092 0.000 0.904 233 L HN 0.356 nan 8.230 nan 0.000 0.435 234 N N 0.240 118.985 118.700 0.075 0.000 2.216 234 N HA -0.083 4.652 4.740 -0.008 0.000 0.183 234 N C 1.942 177.492 175.510 0.066 0.000 1.017 234 N CA 1.214 54.303 53.050 0.065 0.000 0.861 234 N CB 0.029 38.547 38.487 0.052 0.000 0.986 234 N HN 0.337 nan 8.380 nan 0.000 0.428 235 I N 1.264 121.874 120.570 0.066 0.000 2.226 235 I HA -0.217 3.948 4.170 -0.008 0.000 0.245 235 I C 2.374 178.545 176.117 0.091 0.000 1.100 235 I CA 0.884 62.223 61.300 0.065 0.000 1.374 235 I CB -0.227 37.803 38.000 0.049 0.000 1.057 235 I HN 0.045 nan 8.210 nan 0.000 0.413 236 A N -0.144 122.750 122.820 0.123 0.000 1.930 236 A HA -0.239 4.076 4.320 -0.008 0.000 0.217 236 A C 2.312 179.967 177.584 0.118 0.000 1.175 236 A CA 1.339 53.465 52.037 0.148 0.000 0.627 236 A CB -0.563 18.557 19.000 0.199 0.000 0.815 236 A HN 0.421 nan 8.150 nan 0.000 0.443 237 Q N -0.425 119.437 119.800 0.104 0.000 2.170 237 Q HA -0.205 4.130 4.340 -0.008 0.000 0.203 237 Q C 2.087 178.131 176.000 0.075 0.000 0.976 237 Q CA 1.855 57.711 55.803 0.089 0.000 0.858 237 Q CB -0.240 28.545 28.738 0.079 0.000 0.907 237 Q HN 0.794 nan 8.270 nan 0.000 0.433 238 Q N -0.189 119.653 119.800 0.069 0.000 2.096 238 Q HA -0.085 4.250 4.340 -0.008 0.000 0.197 238 Q C 1.432 177.466 176.000 0.057 0.000 0.964 238 Q CA 0.958 56.795 55.803 0.057 0.000 0.838 238 Q CB 0.288 29.055 28.738 0.049 0.000 0.906 238 Q HN 0.500 nan 8.270 nan 0.000 0.444 239 E N -0.029 120.211 120.200 0.067 0.000 2.385 239 E HA -0.047 4.298 4.350 -0.008 0.000 0.194 239 E C -0.088 176.554 176.600 0.070 0.000 1.013 239 E CA -0.012 56.428 56.400 0.067 0.000 0.866 239 E CB 0.406 30.150 29.700 0.073 0.000 0.832 239 E HN 0.195 nan 8.360 nan 0.000 0.500 240 Q N 1.287 121.134 119.800 0.079 0.000 2.475 240 Q HA -0.156 4.179 4.340 -0.008 0.000 0.280 240 Q C -0.553 175.492 176.000 0.075 0.000 1.234 240 Q CA 0.750 56.599 55.803 0.077 0.000 0.873 240 Q CB -2.246 26.529 28.738 0.063 0.000 1.256 240 Q HN 0.483 nan 8.270 nan 0.000 0.475 241 N N 0.119 118.874 118.700 0.092 0.000 2.515 241 N HA 0.252 4.987 4.740 -0.008 0.000 0.279 241 N C -0.128 175.429 175.510 0.079 0.000 1.164 241 N CA -0.227 52.876 53.050 0.089 0.000 0.982 241 N CB 1.030 39.589 38.487 0.121 0.000 1.170 241 N HN 0.044 nan 8.380 nan 0.000 0.474 242 E N 0.555 120.776 120.200 0.035 0.000 2.313 242 E HA 0.311 4.656 4.350 -0.008 0.000 0.276 242 E C 0.054 176.630 176.600 -0.041 0.000 1.031 242 E CA -0.361 56.032 56.400 -0.011 0.000 0.857 242 E CB 1.080 30.741 29.700 -0.065 0.000 1.040 242 E HN 0.646 nan 8.360 nan 0.000 0.408 243 I N -1.386 119.156 120.570 -0.047 0.000 3.294 243 I HA 0.565 4.730 4.170 -0.008 0.000 0.311 243 I C -0.765 175.282 176.117 -0.117 0.000 1.111 243 I CA -1.307 59.923 61.300 -0.117 0.000 0.976 243 I CB 1.883 39.865 38.000 -0.031 0.000 1.260 243 I HN 0.324 nan 8.210 nan 0.000 0.474 244 M N 2.624 122.175 119.600 -0.082 0.000 2.393 244 M HA 0.569 5.044 4.480 -0.008 0.000 0.316 244 M C -1.257 175.184 176.300 0.235 0.000 1.087 244 M CA -0.364 54.955 55.300 0.031 0.000 0.937 244 M CB 2.647 35.331 32.600 0.139 0.000 1.668 244 M HN 0.429 nan 8.290 nan 0.000 0.438 245 I N 2.665 123.405 120.570 0.284 0.000 2.418 245 I HA 0.442 4.608 4.170 -0.008 0.000 0.287 245 I C -1.345 175.028 176.117 0.427 0.000 1.008 245 I CA -0.298 61.231 61.300 0.383 0.000 1.104 245 I CB 1.463 39.659 38.000 0.327 0.000 1.264 245 I HN 0.577 nan 8.210 nan 0.000 0.438 246 F N 5.738 125.823 119.950 0.225 0.000 2.436 246 F HA 0.605 5.126 4.527 -0.009 0.000 0.340 246 F C -0.137 175.791 175.800 0.214 0.000 1.113 246 F CA -1.011 57.106 58.000 0.195 0.000 1.022 246 F CB 1.885 40.989 39.000 0.173 0.000 1.128 246 F HN 0.019 nan 8.300 nan 0.000 0.466 247 V N 2.681 122.796 119.914 0.334 0.000 2.577 247 V HA 0.853 4.968 4.120 -0.008 0.000 0.303 247 V C -0.077 176.136 176.094 0.199 0.000 1.042 247 V CA -0.457 62.019 62.300 0.294 0.000 0.872 247 V CB 1.520 33.574 31.823 0.385 0.000 0.998 247 V HN 0.938 nan 8.190 nan 0.000 0.423 248 G N 3.832 112.749 108.800 0.194 0.000 2.788 248 G HA2 0.761 4.716 3.960 -0.008 0.000 0.293 248 G HA3 0.761 4.716 3.960 -0.008 0.000 0.293 248 G C -1.354 173.630 174.900 0.139 0.000 1.392 248 G CA -0.546 44.655 45.100 0.168 0.000 0.810 248 G HN 0.818 nan 8.290 nan 0.000 0.508 249 N N -2.573 116.199 118.700 0.120 0.000 3.387 249 N HA 0.274 5.009 4.740 -0.008 0.000 0.322 249 N C 1.152 176.692 175.510 0.050 0.000 1.588 249 N CA -0.512 52.587 53.050 0.081 0.000 0.778 249 N CB 0.667 39.192 38.487 0.064 0.000 1.883 249 N HN 0.604 nan 8.380 nan 0.000 0.628 250 R N -1.772 118.739 120.500 0.018 0.000 2.193 250 R HA 0.098 4.433 4.340 -0.008 0.000 0.229 250 R C 0.826 177.140 176.300 0.024 0.000 1.110 250 R CA 1.684 57.768 56.100 -0.026 0.000 0.988 250 R CB -0.595 29.694 30.300 -0.019 0.000 0.871 250 R HN 0.613 nan 8.270 nan 0.000 0.458 251 G N -0.555 108.319 108.800 0.124 0.000 3.274 251 G HA2 0.159 4.114 3.960 -0.008 0.000 0.250 251 G HA3 0.159 4.114 3.960 -0.008 0.000 0.250 251 G C -0.737 174.498 174.900 0.557 0.000 1.024 251 G CA -0.015 45.301 45.100 0.360 0.000 0.840 251 G HN 0.301 nan 8.290 nan 0.000 0.522 252 C N 0.434 119.945 119.300 0.352 0.000 2.985 252 C HA 0.706 5.161 4.460 -0.008 0.000 0.332 252 C C -1.315 173.808 174.990 0.222 0.000 1.164 252 C CA -0.448 58.749 59.018 0.299 0.000 1.347 252 C CB 1.091 28.957 27.740 0.211 0.000 1.764 252 C HN 0.073 nan 8.230 nan 0.000 0.489 253 V N 5.187 125.202 119.914 0.169 0.000 2.577 253 V HA 0.518 4.633 4.120 -0.008 0.000 0.303 253 V C -0.437 175.648 176.094 -0.015 0.000 1.042 253 V CA -0.384 61.996 62.300 0.133 0.000 0.872 253 V CB 1.573 33.544 31.823 0.246 0.000 0.998 253 V HN 0.881 nan 8.190 nan 0.000 0.423 254 Q N 3.697 123.425 119.800 -0.120 0.000 2.282 254 Q HA 0.752 5.087 4.340 -0.008 0.000 0.260 254 Q C -1.419 174.279 176.000 -0.503 0.000 0.964 254 Q CA -0.564 55.038 55.803 -0.334 0.000 0.880 254 Q CB 1.935 30.404 28.738 -0.448 0.000 1.286 254 Q HN 0.758 nan 8.270 nan 0.000 0.445 255 I N 3.731 124.058 120.570 -0.405 0.000 2.436 255 I HA 0.343 4.508 4.170 -0.008 0.000 0.289 255 I C -0.909 175.119 176.117 -0.148 0.000 1.010 255 I CA -0.831 60.236 61.300 -0.387 0.000 1.098 255 I CB 1.348 38.960 38.000 -0.646 0.000 1.266 255 I HN 0.572 nan 8.210 nan 0.000 0.434 256 F N 5.538 125.393 119.950 -0.158 0.000 2.404 256 F HA 0.620 5.142 4.527 -0.009 0.000 0.339 256 F C -0.365 175.251 175.800 -0.306 0.000 1.105 256 F CA 0.084 57.858 58.000 -0.376 0.000 1.087 256 F CB 1.389 39.768 39.000 -1.035 0.000 1.143 256 F HN 0.327 nan 8.300 nan 0.000 0.491 257 T N 4.586 118.412 114.554 -1.213 0.000 2.879 257 T HA 0.768 5.113 4.350 -0.008 0.000 0.290 257 T C -0.313 173.627 174.700 -1.266 0.000 0.993 257 T CA -0.309 61.219 62.100 -0.953 0.000 0.975 257 T CB 1.175 69.753 68.868 -0.483 0.000 0.981 257 T HN 1.168 nan 8.240 nan 0.000 0.439 258 G N 2.169 110.427 108.800 -0.904 0.000 2.356 258 G HA2 0.343 4.298 3.960 -0.008 0.000 0.288 258 G HA3 0.343 4.298 3.960 -0.008 0.000 0.288 258 G C -1.593 173.304 174.900 -0.005 0.000 1.302 258 G CA -1.061 43.775 45.100 -0.440 0.000 0.887 258 G HN 0.661 nan 8.290 nan 0.000 0.521 259 M N 0.632 120.310 119.600 0.130 0.000 2.274 259 M HA 0.456 4.931 4.480 -0.008 0.000 0.344 259 M C -0.034 176.423 176.300 0.261 0.000 1.161 259 M CA -0.636 54.767 55.300 0.171 0.000 1.126 259 M CB 1.161 33.827 32.600 0.109 0.000 1.522 259 M HN 0.272 nan 8.290 nan 0.000 0.461 260 I N 2.870 123.562 120.570 0.204 0.000 2.337 260 I HA 0.084 4.249 4.170 -0.008 0.000 0.291 260 I C 0.925 177.114 176.117 0.120 0.000 1.046 260 I CA 0.326 61.722 61.300 0.161 0.000 1.324 260 I CB 0.585 38.666 38.000 0.136 0.000 1.409 260 I HN 0.818 nan 8.210 nan 0.000 0.494 261 E N 5.470 125.734 120.200 0.107 0.000 2.086 261 E HA 0.039 4.384 4.350 -0.008 0.000 0.190 261 E C -0.226 176.421 176.600 0.078 0.000 0.975 261 E CA 0.765 57.219 56.400 0.090 0.000 0.813 261 E CB 0.332 30.086 29.700 0.091 0.000 0.768 261 E HN 0.503 nan 8.360 nan 0.000 0.457 262 K N 0.726 121.173 120.400 0.079 0.000 2.550 262 K HA 0.421 4.736 4.320 -0.008 0.000 0.252 262 K C -1.563 175.083 176.600 0.077 0.000 0.943 262 K CA -0.519 55.823 56.287 0.091 0.000 0.806 262 K CB 3.229 35.806 32.500 0.129 0.000 1.289 262 K HN -0.054 nan 8.250 nan 0.000 0.435 263 V N 0.649 120.607 119.914 0.073 0.000 2.540 263 V HA 0.779 4.894 4.120 -0.008 0.000 0.302 263 V C -0.997 175.150 176.094 0.088 0.000 1.035 263 V CA -0.047 62.282 62.300 0.048 0.000 0.873 263 V CB 1.661 33.508 31.823 0.040 0.000 0.992 263 V HN 0.901 nan 8.190 nan 0.000 0.428 264 T N 5.686 120.303 114.554 0.106 0.000 3.011 264 T HA 0.668 5.013 4.350 -0.008 0.000 0.303 264 T C -3.145 171.654 174.700 0.166 0.000 0.997 264 T CA -1.576 60.614 62.100 0.151 0.000 1.007 264 T CB 2.268 71.268 68.868 0.220 0.000 1.017 264 T HN 0.730 nan 8.240 nan 0.000 0.443 265 P HA 0.344 nan 4.420 nan 0.000 0.284 265 P C -1.145 176.325 177.300 0.284 0.000 1.258 265 P CA -0.337 62.878 63.100 0.191 0.000 0.824 265 P CB 0.758 32.540 31.700 0.136 0.000 1.038 266 H N 2.653 121.828 119.070 0.176 0.000 3.275 266 H HA 0.064 4.615 4.556 -0.008 0.000 0.326 266 H C 0.221 175.680 175.328 0.218 0.000 1.096 266 H CA -0.166 55.983 56.048 0.168 0.000 1.579 266 H CB 0.765 30.613 29.762 0.144 0.000 1.834 266 H HN 0.508 nan 8.280 nan 0.000 0.510 267 Q N 1.756 121.493 119.800 -0.106 0.000 1.786 267 Q HA -0.289 4.046 4.340 -0.008 0.000 0.369 267 Q C 0.195 176.206 176.000 0.018 0.000 0.796 267 Q CA 1.856 57.604 55.803 -0.092 0.000 0.877 267 Q CB -0.942 27.677 28.738 -0.197 0.000 3.276 267 Q HN 0.762 nan 8.270 nan 0.000 0.718 268 D N -0.264 120.145 120.400 0.015 0.000 2.363 268 D HA -0.004 4.631 4.640 -0.008 0.000 0.220 268 D C 0.155 176.347 176.300 -0.180 0.000 0.994 268 D CA 0.577 54.509 54.000 -0.114 0.000 0.890 268 D CB 0.008 40.660 40.800 -0.247 0.000 0.906 268 D HN 0.127 nan 8.370 nan 0.000 0.530 269 W N 0.479 121.787 121.300 0.014 0.000 2.516 269 W HA 0.451 5.105 4.660 -0.009 0.000 0.343 269 W C -0.018 176.543 176.519 0.070 0.000 1.094 269 W CA -0.885 56.493 57.345 0.055 0.000 1.250 269 W CB 0.887 30.395 29.460 0.080 0.000 1.308 269 W HN -0.303 nan 8.180 nan 0.000 0.588 270 I N 3.517 124.278 120.570 0.318 0.000 2.465 270 I HA 0.423 4.588 4.170 -0.008 0.000 0.291 270 I C -1.077 175.128 176.117 0.148 0.000 1.014 270 I CA -1.255 60.158 61.300 0.189 0.000 1.093 270 I CB 0.681 38.746 38.000 0.108 0.000 1.267 270 I HN 0.382 nan 8.210 nan 0.000 0.431 271 N N 5.951 124.665 118.700 0.023 0.000 2.240 271 N HA 0.579 5.314 4.740 -0.008 0.000 0.302 271 N C -1.530 173.719 175.510 -0.434 0.000 1.106 271 N CA -0.472 52.415 53.050 -0.271 0.000 0.778 271 N CB 2.736 40.978 38.487 -0.407 0.000 1.431 271 N HN 0.267 nan 8.380 nan 0.000 0.479 272 V N 2.075 121.588 119.914 -0.669 0.000 2.444 272 V HA 0.483 4.598 4.120 -0.008 0.000 0.294 272 V C -1.133 174.479 176.094 -0.804 0.000 1.022 272 V CA -0.571 61.416 62.300 -0.522 0.000 0.850 272 V CB 0.688 32.306 31.823 -0.342 0.000 0.992 272 V HN 0.480 nan 8.190 nan 0.000 0.426 273 F N 3.928 123.752 119.950 -0.210 0.000 2.366 273 F HA 0.572 5.094 4.527 -0.008 0.000 0.366 273 F C 0.390 176.116 175.800 -0.124 0.000 1.096 273 F CA -0.567 57.309 58.000 -0.206 0.000 1.060 273 F CB 1.159 40.075 39.000 -0.139 0.000 1.282 273 F HN 0.407 nan 8.300 nan 0.000 0.450 274 N N 0.860 119.570 118.700 0.017 0.000 2.525 274 N HA 0.306 5.041 4.740 -0.008 0.000 0.288 274 N C 0.996 176.557 175.510 0.085 0.000 1.242 274 N CA -0.613 52.485 53.050 0.081 0.000 0.905 274 N CB 0.921 39.493 38.487 0.142 0.000 1.258 274 N HN 0.352 nan 8.380 nan 0.000 0.551 275 Q N 0.504 120.362 119.800 0.097 0.000 2.124 275 Q HA -0.022 4.313 4.340 -0.008 0.000 0.202 275 Q C 0.432 176.479 176.000 0.078 0.000 0.977 275 Q CA 1.571 57.419 55.803 0.074 0.000 0.850 275 Q CB 0.049 28.827 28.738 0.068 0.000 0.901 275 Q HN 0.434 nan 8.270 nan 0.000 0.429 276 R N -1.613 118.961 120.500 0.123 0.000 2.565 276 R HA 0.275 4.610 4.340 -0.008 0.000 0.347 276 R C -0.510 175.912 176.300 0.203 0.000 1.010 276 R CA -0.258 55.921 56.100 0.133 0.000 1.126 276 R CB 0.879 31.255 30.300 0.128 0.000 1.331 276 R HN 0.013 nan 8.270 nan 0.000 0.552 277 F N -0.053 119.885 119.950 -0.021 0.000 2.591 277 F HA 0.490 5.012 4.527 -0.009 0.000 0.309 277 F C -1.330 174.333 175.800 -0.229 0.000 1.098 277 F CA -0.480 57.449 58.000 -0.119 0.000 0.937 277 F CB 2.321 41.205 39.000 -0.192 0.000 1.250 277 F HN -0.273 nan 8.300 nan 0.000 0.447 278 T N 6.502 120.381 114.554 -1.124 0.000 2.916 278 T HA 0.537 4.882 4.350 -0.008 0.000 0.298 278 T C -1.784 172.000 174.700 -1.528 0.000 1.031 278 T CA -0.498 60.866 62.100 -1.228 0.000 0.993 278 T CB 1.711 70.179 68.868 -0.666 0.000 1.045 278 T HN 0.620 nan 8.240 nan 0.000 0.454 279 L N 3.413 123.798 121.223 -1.397 0.000 2.341 279 L HA 0.617 4.952 4.340 -0.008 0.000 0.278 279 L C -1.246 175.230 176.870 -0.657 0.000 1.005 279 L CA -0.336 54.006 54.840 -0.830 0.000 0.818 279 L CB 1.085 42.842 42.059 -0.504 0.000 1.259 279 L HN 0.643 nan 8.230 nan 0.000 0.418 280 H N 6.247 125.240 119.070 -0.128 0.000 2.727 280 H HA 0.533 5.084 4.556 -0.009 0.000 0.330 280 H C -1.330 174.194 175.328 0.326 0.000 0.986 280 H CA -0.402 55.684 56.048 0.063 0.000 1.251 280 H CB 2.161 31.924 29.762 0.001 0.000 1.493 280 H HN 0.640 nan 8.280 nan 0.000 0.515 281 L N 4.284 125.802 121.223 0.492 0.000 2.408 281 L HA 0.468 4.804 4.340 -0.008 0.000 0.268 281 L C -0.611 176.324 176.870 0.108 0.000 0.986 281 L CA -0.800 54.218 54.840 0.297 0.000 0.820 281 L CB 1.740 43.899 42.059 0.166 0.000 1.303 281 L HN 0.528 nan 8.230 nan 0.000 0.411 282 I N 4.187 124.628 120.570 -0.215 0.000 2.278 282 I HA 0.058 4.223 4.170 -0.008 0.000 0.300 282 I C 1.255 177.240 176.117 -0.220 0.000 1.174 282 I CA 0.135 61.113 61.300 -0.537 0.000 1.347 282 I CB 0.672 38.283 38.000 -0.648 0.000 1.473 282 I HN 0.803 nan 8.210 nan 0.000 0.595 283 E N 3.043 123.159 120.200 -0.139 0.000 2.130 283 E HA -0.273 4.072 4.350 -0.008 0.000 0.196 283 E C 1.939 178.493 176.600 -0.076 0.000 0.998 283 E CA 2.083 58.446 56.400 -0.061 0.000 0.806 283 E CB 0.250 29.943 29.700 -0.012 0.000 0.738 283 E HN 0.793 nan 8.360 nan 0.000 0.459 284 T N -2.178 112.309 114.554 -0.112 0.000 3.051 284 T HA -0.094 4.251 4.350 -0.008 0.000 0.269 284 T C 1.771 176.423 174.700 -0.081 0.000 1.127 284 T CA 1.324 63.371 62.100 -0.088 0.000 1.107 284 T CB -0.453 68.359 68.868 -0.093 0.000 0.898 284 T HN 0.213 nan 8.240 nan 0.000 0.517 285 T N -0.568 113.928 114.554 -0.098 0.000 3.107 285 T HA 0.358 4.703 4.350 -0.008 0.000 0.249 285 T C 0.671 175.285 174.700 -0.145 0.000 1.096 285 T CA -0.504 61.529 62.100 -0.111 0.000 1.012 285 T CB -0.711 68.104 68.868 -0.089 0.000 0.977 285 T HN 0.457 nan 8.240 nan 0.000 0.527 286 I N 2.098 122.614 120.570 -0.090 0.000 2.505 286 I HA 0.296 4.461 4.170 -0.008 0.000 0.287 286 I C 1.429 177.531 176.117 -0.025 0.000 1.104 286 I CA -0.392 60.876 61.300 -0.053 0.000 1.387 286 I CB 0.861 38.849 38.000 -0.019 0.000 1.404 286 I HN 0.258 nan 8.210 nan 0.000 0.528 287 A N 5.766 128.587 122.820 0.001 0.000 2.035 287 A HA 0.235 4.550 4.320 -0.008 0.000 0.208 287 A C 0.686 178.308 177.584 0.064 0.000 1.206 287 A CA 0.436 52.488 52.037 0.024 0.000 0.773 287 A CB 0.296 19.309 19.000 0.022 0.000 0.878 287 A HN 0.701 nan 8.150 nan 0.000 0.469 288 E N -0.252 120.038 120.200 0.150 0.000 2.292 288 E HA 0.535 4.880 4.350 -0.008 0.000 0.272 288 E C -1.618 175.151 176.600 0.282 0.000 0.881 288 E CA -0.417 56.096 56.400 0.188 0.000 0.754 288 E CB 2.166 32.072 29.700 0.343 0.000 1.201 288 E HN 0.136 nan 8.360 nan 0.000 0.425 289 S N 2.173 117.920 115.700 0.079 0.000 2.552 289 S HA 0.465 4.930 4.470 -0.008 0.000 0.314 289 S C -1.386 173.183 174.600 -0.051 0.000 1.099 289 S CA -0.771 57.490 58.200 0.101 0.000 1.070 289 S CB 0.528 63.730 63.200 0.003 0.000 0.998 289 S HN 0.328 nan 8.310 nan 0.000 0.474 290 W N 2.631 123.970 121.300 0.064 0.000 2.761 290 W HA 0.634 5.290 4.660 -0.007 0.000 0.340 290 W C -0.661 175.705 176.519 -0.255 0.000 1.072 290 W CA -0.760 56.529 57.345 -0.093 0.000 1.215 290 W CB 0.796 30.244 29.460 -0.019 0.000 1.420 290 W HN 0.289 nan 8.180 nan 0.000 0.519 291 I N 2.982 123.389 120.570 -0.271 0.000 2.378 291 I HA 0.382 4.547 4.170 -0.008 0.000 0.291 291 I C 0.246 176.147 176.117 -0.359 0.000 0.992 291 I CA -0.728 60.313 61.300 -0.431 0.000 1.154 291 I CB 0.817 38.313 38.000 -0.839 0.000 1.315 291 I HN 0.441 nan 8.210 nan 0.000 0.448 292 T N 4.525 118.950 114.554 -0.215 0.000 2.907 292 T HA 0.789 5.135 4.350 -0.008 0.000 0.292 292 T C -0.428 174.300 174.700 0.046 0.000 1.043 292 T CA -1.039 60.992 62.100 -0.115 0.000 1.003 292 T CB 2.560 71.296 68.868 -0.220 0.000 1.084 292 T HN 0.706 nan 8.240 nan 0.000 0.483 293 R N 1.237 121.863 120.500 0.210 0.000 2.513 293 R HA 0.667 5.002 4.340 -0.008 0.000 0.301 293 R C -1.375 175.278 176.300 0.588 0.000 0.968 293 R CA -1.013 55.275 56.100 0.314 0.000 0.872 293 R CB 1.685 32.081 30.300 0.161 0.000 1.177 293 R HN 0.644 nan 8.270 nan 0.000 0.444 294 K N 3.453 124.132 120.400 0.465 0.000 2.378 294 K HA 0.483 4.799 4.320 -0.008 0.000 0.252 294 K C -2.624 174.042 176.600 0.111 0.000 0.931 294 K CA -2.227 54.216 56.287 0.259 0.000 0.794 294 K CB 2.849 35.270 32.500 -0.132 0.000 1.181 294 K HN 0.447 nan 8.250 nan 0.000 0.425 295 P HA 0.067 nan 4.420 nan 0.000 0.277 295 P C -0.624 176.520 177.300 -0.259 0.000 1.240 295 P CA -0.157 62.656 63.100 -0.480 0.000 0.798 295 P CB 1.177 32.607 31.700 -0.449 0.000 0.979 296 T N -2.115 112.287 114.554 -0.253 0.000 2.792 296 T HA 0.324 4.669 4.350 -0.008 0.000 0.303 296 T C 0.834 175.465 174.700 -0.115 0.000 1.310 296 T CA -0.854 61.161 62.100 -0.141 0.000 1.007 296 T CB 1.229 70.039 68.868 -0.098 0.000 1.335 296 T HN 0.205 nan 8.240 nan 0.000 0.504 297 K N 0.041 120.397 120.400 -0.073 0.000 2.360 297 K HA -0.012 4.303 4.320 -0.008 0.000 0.201 297 K C 0.513 177.090 176.600 -0.039 0.000 1.046 297 K CA 1.148 57.404 56.287 -0.052 0.000 0.945 297 K CB 0.000 32.478 32.500 -0.037 0.000 0.750 297 K HN 0.512 nan 8.250 nan 0.000 0.464 298 D N 0.039 120.418 120.400 -0.036 0.000 2.402 298 D HA 0.136 4.771 4.640 -0.008 0.000 0.216 298 D C 0.614 176.915 176.300 0.001 0.000 1.128 298 D CA 0.352 54.344 54.000 -0.013 0.000 0.833 298 D CB 0.938 41.732 40.800 -0.009 0.000 0.971 298 D HN 0.291 nan 8.370 nan 0.000 0.503 299 G N 0.465 109.249 108.800 -0.026 0.000 2.483 299 G HA2 -0.170 3.785 3.960 -0.008 0.000 0.521 299 G HA3 -0.170 3.785 3.960 -0.008 0.000 0.521 299 G C -0.833 174.054 174.900 -0.021 0.000 1.278 299 G CA -1.104 43.997 45.100 0.002 0.000 0.965 299 G HN 0.078 nan 8.290 nan 0.000 0.504 300 F N 0.134 120.124 119.950 0.067 0.000 2.382 300 F HA 0.526 5.048 4.527 -0.008 0.000 0.331 300 F C 1.257 177.122 175.800 0.108 0.000 1.121 300 F CA 0.525 58.578 58.000 0.088 0.000 1.183 300 F CB 1.697 40.759 39.000 0.104 0.000 1.207 300 F HN 0.597 nan 8.300 nan 0.000 0.555 301 V N -0.599 119.514 119.914 0.332 0.000 2.604 301 V HA 0.705 4.820 4.120 -0.008 0.000 0.305 301 V C -0.592 175.749 176.094 0.411 0.000 1.043 301 V CA -0.602 61.891 62.300 0.322 0.000 0.888 301 V CB 1.301 33.234 31.823 0.183 0.000 0.995 301 V HN 0.708 nan 8.190 nan 0.000 0.429 302 T N 3.237 118.063 114.554 0.453 0.000 2.797 302 T HA 0.657 5.002 4.350 -0.008 0.000 0.279 302 T C -0.196 174.665 174.700 0.267 0.000 0.991 302 T CA -0.376 61.919 62.100 0.325 0.000 0.979 302 T CB 1.496 70.513 68.868 0.248 0.000 0.943 302 T HN 0.922 nan 8.240 nan 0.000 0.444 303 S N 1.666 117.316 115.700 -0.084 0.000 2.542 303 S HA 0.688 5.153 4.470 -0.008 0.000 0.293 303 S C -1.183 173.331 174.600 -0.143 0.000 1.089 303 S CA -0.791 57.197 58.200 -0.354 0.000 0.961 303 S CB 0.978 63.688 63.200 -0.816 0.000 1.062 303 S HN 0.615 nan 8.310 nan 0.000 0.483 304 L N 4.130 125.330 121.223 -0.039 0.000 2.257 304 L HA 0.572 4.907 4.340 -0.008 0.000 0.290 304 L C -0.678 176.186 176.870 -0.011 0.000 1.044 304 L CA 0.282 55.114 54.840 -0.014 0.000 0.810 304 L CB 0.787 42.875 42.059 0.049 0.000 1.193 304 L HN 0.654 nan 8.230 nan 0.000 0.425 305 E N 6.392 126.623 120.200 0.051 0.000 2.158 305 E HA 0.469 4.814 4.350 -0.008 0.000 0.271 305 E C -1.294 175.353 176.600 0.078 0.000 0.911 305 E CA -0.658 55.779 56.400 0.061 0.000 0.767 305 E CB 2.045 31.887 29.700 0.235 0.000 1.120 305 E HN 0.542 nan 8.360 nan 0.000 0.405 306 L N 3.201 124.312 121.223 -0.188 0.000 2.329 306 L HA 0.578 4.913 4.340 -0.008 0.000 0.279 306 L C -0.725 175.855 176.870 -0.484 0.000 1.014 306 L CA -0.751 54.008 54.840 -0.134 0.000 0.814 306 L CB 0.652 42.681 42.059 -0.051 0.000 1.257 306 L HN 0.454 nan 8.230 nan 0.000 0.424 307 F N 0.704 120.720 119.950 0.110 0.000 2.563 307 F HA 0.757 5.279 4.527 -0.009 0.000 0.316 307 F C 0.410 176.173 175.800 -0.061 0.000 1.076 307 F CA -0.763 57.266 58.000 0.048 0.000 0.921 307 F CB 1.869 40.936 39.000 0.111 0.000 1.209 307 F HN 0.471 nan 8.300 nan 0.000 0.462 308 A N 0.904 123.710 122.820 -0.022 0.000 2.252 308 A HA 0.689 5.004 4.320 -0.008 0.000 0.305 308 A C 1.137 178.686 177.584 -0.059 0.000 1.097 308 A CA 0.060 51.942 52.037 -0.258 0.000 0.849 308 A CB 0.359 18.861 19.000 -0.829 0.000 1.142 308 A HN 1.051 nan 8.150 nan 0.000 0.499 309 A N 0.266 123.041 122.820 -0.075 0.000 1.986 309 A HA -0.180 4.135 4.320 -0.008 0.000 0.220 309 A C 1.341 178.943 177.584 0.029 0.000 1.171 309 A CA 2.287 54.324 52.037 0.000 0.000 0.640 309 A CB -0.740 18.261 19.000 0.002 0.000 0.811 309 A HN 0.911 nan 8.150 nan 0.000 0.451 310 D N -2.475 117.950 120.400 0.041 0.000 2.336 310 D HA 0.295 4.930 4.640 -0.008 0.000 0.229 310 D C 1.132 177.481 176.300 0.080 0.000 1.061 310 D CA 0.947 54.992 54.000 0.075 0.000 0.875 310 D CB -0.535 40.337 40.800 0.120 0.000 0.904 310 D HN 0.808 nan 8.370 nan 0.000 0.525 311 G N -0.688 108.166 108.800 0.089 0.000 2.175 311 G HA2 -0.262 3.693 3.960 -0.008 0.000 0.244 311 G HA3 -0.262 3.693 3.960 -0.008 0.000 0.244 311 G C 0.420 175.448 174.900 0.212 0.000 0.982 311 G CA 0.218 45.386 45.100 0.114 0.000 0.641 311 G HN 0.453 nan 8.290 nan 0.000 0.527 312 T N 1.447 116.115 114.554 0.190 0.000 2.916 312 T HA 0.360 4.705 4.350 -0.008 0.000 0.303 312 T C 0.421 175.230 174.700 0.181 0.000 1.025 312 T CA 0.317 62.542 62.100 0.208 0.000 1.142 312 T CB 1.418 70.467 68.868 0.302 0.000 0.947 312 T HN 0.390 nan 8.240 nan 0.000 0.544 313 Q N 3.222 123.092 119.800 0.117 0.000 2.323 313 Q HA 0.195 4.530 4.340 -0.008 0.000 0.257 313 Q C 0.756 176.718 176.000 -0.063 0.000 1.022 313 Q CA -0.257 55.446 55.803 -0.165 0.000 0.919 313 Q CB 0.306 28.977 28.738 -0.112 0.000 1.220 313 Q HN 0.707 nan 8.270 nan 0.000 0.427 314 I N 2.359 122.858 120.570 -0.119 0.000 2.277 314 I HA -0.003 4.162 4.170 -0.008 0.000 0.243 314 I C 0.822 176.980 176.117 0.069 0.000 1.094 314 I CA 0.772 62.092 61.300 0.033 0.000 1.393 314 I CB 0.108 38.105 38.000 -0.004 0.000 1.078 314 I HN 0.626 nan 8.210 nan 0.000 0.417 315 A N 0.125 122.947 122.820 0.003 0.000 2.540 315 A HA 0.622 4.937 4.320 -0.008 0.000 0.291 315 A C -1.498 176.104 177.584 0.030 0.000 1.083 315 A CA -0.527 51.562 52.037 0.087 0.000 0.650 315 A CB 1.326 20.413 19.000 0.146 0.000 1.292 315 A HN 0.189 nan 8.150 nan 0.000 0.435 316 Q N 0.227 120.091 119.800 0.107 0.000 2.340 316 Q HA 0.710 5.045 4.340 -0.008 0.000 0.276 316 Q C -2.260 173.800 176.000 0.100 0.000 1.048 316 Q CA -0.735 55.081 55.803 0.022 0.000 0.832 316 Q CB 1.598 30.274 28.738 -0.104 0.000 1.373 316 Q HN 0.600 nan 8.270 nan 0.000 0.409 317 L N 2.832 124.079 121.223 0.039 0.000 2.342 317 L HA 0.654 4.989 4.340 -0.008 0.000 0.271 317 L C -1.143 175.687 176.870 -0.066 0.000 1.008 317 L CA -0.391 54.521 54.840 0.121 0.000 0.818 317 L CB 1.784 44.009 42.059 0.277 0.000 1.296 317 L HN 0.747 nan 8.230 nan 0.000 0.427 318 Y N -0.580 119.609 120.300 -0.185 0.000 2.677 318 Y HA 0.696 5.240 4.550 -0.009 0.000 0.334 318 Y C 0.507 175.681 175.900 -1.209 0.000 1.154 318 Y CA -0.980 56.820 58.100 -0.500 0.000 1.070 318 Y CB 2.281 40.619 38.460 -0.203 0.000 1.294 318 Y HN 0.604 nan 8.280 nan 0.000 0.475 319 G N 0.746 108.777 108.800 -1.281 0.000 2.437 319 G HA2 0.299 4.254 3.960 -0.008 0.000 0.319 319 G HA3 0.299 4.254 3.960 -0.008 0.000 0.319 319 G C -1.233 173.443 174.900 -0.374 0.000 1.158 319 G CA -0.527 43.979 45.100 -0.989 0.000 0.899 319 G HN 0.378 nan 8.290 nan 0.000 0.502 320 Q N 0.205 119.863 119.800 -0.236 0.000 2.330 320 Q HA 0.197 4.532 4.340 -0.008 0.000 0.279 320 Q C -0.193 175.738 176.000 -0.114 0.000 1.024 320 Q CA 0.551 56.262 55.803 -0.155 0.000 0.900 320 Q CB 0.629 29.292 28.738 -0.125 0.000 1.221 320 Q HN 0.637 nan 8.270 nan 0.000 0.396 321 R N 1.371 121.810 120.500 -0.103 0.000 2.594 321 R HA 0.394 4.729 4.340 -0.008 0.000 0.265 321 R C -1.337 174.923 176.300 -0.068 0.000 1.070 321 R CA -0.265 55.791 56.100 -0.074 0.000 0.909 321 R CB 1.380 31.634 30.300 -0.077 0.000 1.243 321 R HN 0.787 nan 8.270 nan 0.000 0.455 322 T N -0.786 113.738 114.554 -0.049 0.000 2.932 322 T HA 0.306 4.651 4.350 -0.008 0.000 0.289 322 T C -0.228 174.450 174.700 -0.037 0.000 1.039 322 T CA -0.963 61.109 62.100 -0.046 0.000 1.024 322 T CB 1.741 70.584 68.868 -0.042 0.000 1.090 322 T HN 0.618 nan 8.240 nan 0.000 0.496 323 E N 0.235 120.414 120.200 -0.036 0.000 2.452 323 E HA 0.319 4.664 4.350 -0.008 0.000 0.261 323 E C 1.225 177.810 176.600 -0.025 0.000 0.987 323 E CA 0.961 57.343 56.400 -0.031 0.000 0.926 323 E CB -0.446 29.234 29.700 -0.034 0.000 0.934 323 E HN 1.186 nan 8.360 nan 0.000 0.452 324 G N 3.283 112.071 108.800 -0.021 0.000 2.137 324 G HA2 -0.308 3.647 3.960 -0.008 0.000 0.237 324 G HA3 -0.308 3.647 3.960 -0.008 0.000 0.237 324 G C -0.059 174.836 174.900 -0.009 0.000 1.002 324 G CA 0.406 45.497 45.100 -0.015 0.000 0.702 324 G HN 0.575 nan 8.290 nan 0.000 0.515 325 Q N -0.005 119.791 119.800 -0.007 0.000 2.331 325 Q HA 0.552 4.887 4.340 -0.008 0.000 0.272 325 Q C -2.567 173.438 176.000 0.010 0.000 1.062 325 Q CA -2.080 53.724 55.803 0.001 0.000 0.806 325 Q CB 3.083 31.819 28.738 -0.004 0.000 1.312 325 Q HN 0.219 nan 8.270 nan 0.000 0.431 326 P HA 0.029 nan 4.420 nan 0.000 0.277 326 P C -0.819 176.515 177.300 0.057 0.000 1.271 326 P CA -0.289 62.837 63.100 0.043 0.000 0.795 326 P CB 0.624 32.357 31.700 0.054 0.000 1.101 327 E N 0.160 120.413 120.200 0.090 0.000 2.481 327 E HA -0.103 4.242 4.350 -0.008 0.000 0.263 327 E C 0.136 176.818 176.600 0.136 0.000 0.992 327 E CA -0.046 56.430 56.400 0.127 0.000 0.938 327 E CB 0.237 30.058 29.700 0.202 0.000 0.933 327 E HN 0.253 nan 8.360 nan 0.000 0.453 328 Q N 2.128 122.015 119.800 0.146 0.000 2.300 328 Q HA -0.048 4.287 4.340 -0.008 0.000 0.280 328 Q C 0.823 176.940 176.000 0.194 0.000 1.033 328 Q CA 0.609 56.502 55.803 0.151 0.000 0.903 328 Q CB 0.805 29.632 28.738 0.148 0.000 1.195 328 Q HN 0.842 nan 8.270 nan 0.000 0.386 329 T N 0.603 115.238 114.554 0.136 0.000 2.777 329 T HA -0.237 4.108 4.350 -0.008 0.000 0.266 329 T C 1.525 176.299 174.700 0.124 0.000 1.040 329 T CA 1.374 63.544 62.100 0.117 0.000 1.141 329 T CB -0.077 68.838 68.868 0.078 0.000 0.868 329 T HN 0.733 nan 8.240 nan 0.000 0.444 330 Q N -0.215 119.666 119.800 0.135 0.000 2.096 330 Q HA -0.134 4.201 4.340 -0.008 0.000 0.204 330 Q C 2.065 178.176 176.000 0.184 0.000 0.982 330 Q CA 1.682 57.565 55.803 0.133 0.000 0.850 330 Q CB -0.375 28.442 28.738 0.131 0.000 0.901 330 Q HN 0.804 nan 8.270 nan 0.000 0.422 331 W N 0.983 122.313 121.300 0.050 0.000 2.355 331 W HA -0.222 4.433 4.660 -0.008 0.000 0.309 331 W C 1.873 178.423 176.519 0.052 0.000 1.206 331 W CA 1.473 58.852 57.345 0.057 0.000 1.284 331 W CB -0.177 29.328 29.460 0.074 0.000 1.145 331 W HN 0.162 nan 8.180 nan 0.000 0.502 332 R N 0.284 120.826 120.500 0.069 0.000 2.105 332 R HA -0.184 4.151 4.340 -0.008 0.000 0.239 332 R C 1.741 177.980 176.300 -0.102 0.000 1.135 332 R CA 2.150 58.218 56.100 -0.054 0.000 0.967 332 R CB -0.414 29.925 30.300 0.065 0.000 0.861 332 R HN 0.040 nan 8.270 nan 0.000 0.442 333 D N -0.342 120.031 120.400 -0.045 0.000 2.224 333 D HA -0.103 4.532 4.640 -0.008 0.000 0.205 333 D C 1.729 177.978 176.300 -0.085 0.000 0.965 333 D CA 0.918 54.890 54.000 -0.047 0.000 0.852 333 D CB 0.090 40.888 40.800 -0.004 0.000 0.947 333 D HN 0.278 nan 8.370 nan 0.000 0.494 334 Q N -0.263 119.461 119.800 -0.126 0.000 2.083 334 Q HA -0.021 4.314 4.340 -0.008 0.000 0.198 334 Q C 2.009 177.858 176.000 -0.251 0.000 0.969 334 Q CA 0.560 56.270 55.803 -0.154 0.000 0.838 334 Q CB 0.236 28.899 28.738 -0.125 0.000 0.900 334 Q HN 0.234 nan 8.270 nan 0.000 0.436 335 I N 0.431 120.754 120.570 -0.412 0.000 2.493 335 I HA -0.172 3.994 4.170 -0.008 0.000 0.254 335 I C 2.093 178.099 176.117 -0.184 0.000 1.160 335 I CA 0.925 61.992 61.300 -0.389 0.000 1.445 335 I CB -1.050 36.645 38.000 -0.509 0.000 1.086 335 I HN 0.134 nan 8.210 nan 0.000 0.433 336 A N 0.585 123.320 122.820 -0.142 0.000 2.121 336 A HA -0.133 4.182 4.320 -0.008 0.000 0.218 336 A C 2.270 179.817 177.584 -0.062 0.000 1.154 336 A CA 0.904 52.895 52.037 -0.077 0.000 0.679 336 A CB -0.470 18.491 19.000 -0.066 0.000 0.795 336 A HN 0.318 nan 8.150 nan 0.000 0.458 337 R N -0.840 119.616 120.500 -0.073 0.000 2.310 337 R HA 0.295 4.630 4.340 -0.008 0.000 0.202 337 R C -0.181 176.092 176.300 -0.046 0.000 0.933 337 R CA -0.167 55.902 56.100 -0.052 0.000 1.054 337 R CB -0.131 30.141 30.300 -0.046 0.000 0.985 337 R HN 0.420 nan 8.270 nan 0.000 0.489 338 L N 1.255 122.447 121.223 -0.052 0.000 2.439 338 L HA 0.161 4.496 4.340 -0.008 0.000 0.261 338 L C 0.076 176.934 176.870 -0.019 0.000 1.153 338 L CA -0.578 54.238 54.840 -0.040 0.000 0.808 338 L CB 0.522 42.548 42.059 -0.055 0.000 1.126 338 L HN 0.104 nan 8.230 nan 0.000 0.460 339 N N 1.607 120.295 118.700 -0.020 0.000 2.455 339 N HA 0.217 4.953 4.740 -0.008 0.000 0.280 339 N C -0.686 174.818 175.510 -0.010 0.000 1.055 339 N CA -0.575 52.464 53.050 -0.019 0.000 0.961 339 N CB 0.848 39.319 38.487 -0.025 0.000 1.121 339 N HN 0.481 nan 8.380 nan 0.000 0.476 340 N N 2.047 120.744 118.700 -0.005 0.000 2.415 340 N HA 0.227 4.962 4.740 -0.008 0.000 0.248 340 N C 0.479 175.967 175.510 -0.035 0.000 1.271 340 N CA 0.417 53.470 53.050 0.006 0.000 0.913 340 N CB 0.523 38.994 38.487 -0.027 0.000 1.129 340 N HN 0.474 nan 8.380 nan 0.000 0.444 341 K N 0.000 120.366 120.400 -0.057 0.000 2.780 341 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 341 K CA 0.000 56.235 56.287 -0.086 0.000 0.838 341 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 341 K HN 0.000 nan 8.250 nan 0.000 0.543