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 2wym_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSKVKSITRE SWILSTFPEW GSWLNEEIEQ EQVAPGTFAM WWLGCTGIWL DATA SEQUENCE KSEGGTNVCV DFWCGTGKQS HGXXXXXXXX XXXXXXXXXX LQPNLRTTPF DATA SEQUENCE VLDPFAIRQI DAVLATHDHN DHIDVNVAAA VMQNCADDVP FIGPKTCVDL DATA SEQUENCE WIGWGVPKER CIVVKPGDVV KVKDIEIHAL DAFDXXXXXX XXXXXXXXXX DATA SEQUENCE XXXGMDDRAV NYLFKTPGGS LYHSGDSHYS NYYAKHGNEH QIDVALGSYG DATA SEQUENCE ENPRGITDKM TSADMLRMGE ALNAKVVIPF HHDIWSNFQA DPQEIRVLWE DATA SEQUENCE MKKDRLKYGF KPFIWQVGGK FTWPLDKDNF EYHYPRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 S N 1.978 117.677 115.700 -0.002 0.000 2.851 2 S HA 0.649 5.119 4.470 -0.000 0.000 0.313 2 S C 0.703 175.303 174.600 -0.001 0.000 1.163 2 S CA -0.887 57.312 58.200 -0.002 0.000 0.850 2 S CB 2.505 65.703 63.200 -0.004 0.000 1.245 2 S HN 0.620 nan 8.310 nan 0.000 0.558 3 K N 0.342 120.741 120.400 -0.002 0.000 2.097 3 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 3 K C 1.966 178.565 176.600 -0.002 0.000 1.049 3 K CA 1.566 57.853 56.287 0.000 0.000 0.933 3 K CB -0.732 31.767 32.500 -0.001 0.000 0.717 3 K HN 0.570 nan 8.250 nan 0.000 0.442 4 V N -0.903 119.008 119.914 -0.006 0.000 3.078 4 V HA -0.091 4.029 4.120 -0.000 0.000 0.265 4 V C 1.739 177.828 176.094 -0.007 0.000 1.122 4 V CA 1.482 63.776 62.300 -0.010 0.000 1.141 4 V CB -0.247 31.568 31.823 -0.013 0.000 0.735 4 V HN 0.084 nan 8.190 nan 0.000 0.498 5 K N 1.189 121.588 120.400 -0.003 0.000 2.474 5 K HA 0.211 4.531 4.320 -0.000 0.000 0.202 5 K C 2.115 178.718 176.600 0.004 0.000 1.248 5 K CA 1.097 57.384 56.287 -0.000 0.000 0.946 5 K CB 0.075 32.574 32.500 -0.001 0.000 1.102 5 K HN 0.601 nan 8.250 nan 0.000 0.541 6 S N 0.252 115.956 115.700 0.006 0.000 2.383 6 S HA 0.029 4.498 4.470 -0.000 0.000 0.227 6 S C 0.978 175.588 174.600 0.017 0.000 1.026 6 S CA 0.273 58.478 58.200 0.009 0.000 0.981 6 S CB -0.541 62.663 63.200 0.007 0.000 0.818 6 S HN 0.194 nan 8.310 nan 0.000 0.472 7 I N 3.373 123.955 120.570 0.020 0.000 2.556 7 I HA 0.157 4.327 4.170 -0.000 0.000 0.284 7 I C 0.866 177.008 176.117 0.041 0.000 1.114 7 I CA -0.103 61.219 61.300 0.036 0.000 1.418 7 I CB 0.813 38.834 38.000 0.036 0.000 1.394 7 I HN 0.378 nan 8.210 nan 0.000 0.552 8 T N 2.524 117.116 114.554 0.062 0.000 2.919 8 T HA 0.357 4.707 4.350 -0.000 0.000 0.282 8 T C 0.915 175.691 174.700 0.127 0.000 1.020 8 T CA -0.854 61.287 62.100 0.069 0.000 0.994 8 T CB 1.712 70.611 68.868 0.052 0.000 1.180 8 T HN 0.590 nan 8.240 nan 0.000 0.566 9 R N 0.108 120.688 120.500 0.134 0.000 2.081 9 R HA -0.107 4.232 4.340 -0.000 0.000 0.235 9 R C 1.873 178.318 176.300 0.242 0.000 1.131 9 R CA 1.692 57.933 56.100 0.235 0.000 0.960 9 R CB -0.340 30.065 30.300 0.175 0.000 0.856 9 R HN 0.734 nan 8.270 nan 0.000 0.436 10 E N -0.143 120.128 120.200 0.119 0.000 2.106 10 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 10 E C 1.884 178.519 176.600 0.058 0.000 0.984 10 E CA 1.408 57.841 56.400 0.055 0.000 0.806 10 E CB -0.165 29.546 29.700 0.017 0.000 0.750 10 E HN 0.197 nan 8.360 nan 0.000 0.458 11 S N -0.548 115.208 115.700 0.092 0.000 2.368 11 S HA -0.186 4.284 4.470 -0.000 0.000 0.225 11 S C 1.685 176.366 174.600 0.134 0.000 1.030 11 S CA 1.398 59.650 58.200 0.087 0.000 0.999 11 S CB -0.369 62.882 63.200 0.085 0.000 0.844 11 S HN 0.564 nan 8.310 nan 0.000 0.459 12 W N 1.861 123.173 121.300 0.020 0.000 2.378 12 W HA -0.003 4.657 4.660 -0.001 0.000 0.313 12 W C 1.724 178.292 176.519 0.081 0.000 1.197 12 W CA 1.382 58.746 57.345 0.031 0.000 1.304 12 W CB -0.818 28.667 29.460 0.041 0.000 1.148 12 W HN 0.299 nan 8.180 nan 0.000 0.494 13 I N 0.735 121.159 120.570 -0.243 0.000 2.127 13 I HA -0.357 3.813 4.170 -0.000 0.000 0.241 13 I C 2.467 178.506 176.117 -0.129 0.000 1.075 13 I CA 1.756 62.842 61.300 -0.358 0.000 1.334 13 I CB -0.895 36.938 38.000 -0.277 0.000 1.040 13 I HN -0.014 nan 8.210 nan 0.000 0.405 14 L N 0.351 121.513 121.223 -0.102 0.000 2.456 14 L HA -0.126 4.214 4.340 -0.000 0.000 0.224 14 L C 2.416 179.234 176.870 -0.086 0.000 1.148 14 L CA 1.114 55.902 54.840 -0.087 0.000 0.825 14 L CB -0.409 41.604 42.059 -0.076 0.000 0.937 14 L HN 0.371 nan 8.230 nan 0.000 0.450 15 S N -3.409 112.230 115.700 -0.102 0.000 2.492 15 S HA 0.007 4.477 4.470 -0.000 0.000 0.218 15 S C 1.657 176.155 174.600 -0.170 0.000 1.016 15 S CA 0.444 58.586 58.200 -0.097 0.000 0.916 15 S CB 0.107 63.281 63.200 -0.043 0.000 0.791 15 S HN 0.249 nan 8.310 nan 0.000 0.513 16 T N 0.982 115.339 114.554 -0.328 0.000 3.039 16 T HA 0.410 4.760 4.350 -0.000 0.000 0.250 16 T C -0.144 174.154 174.700 -0.670 0.000 1.052 16 T CA 0.231 61.983 62.100 -0.580 0.000 1.125 16 T CB -0.139 68.134 68.868 -0.991 0.000 0.908 16 T HN 0.353 nan 8.240 nan 0.000 0.473 17 F N 2.142 121.938 119.950 -0.257 0.000 2.507 17 F HA 0.516 5.042 4.527 -0.000 0.000 0.327 17 F C -2.099 173.596 175.800 -0.176 0.000 1.068 17 F CA -2.739 55.123 58.000 -0.230 0.000 0.965 17 F CB 0.542 39.338 39.000 -0.341 0.000 1.192 17 F HN -0.179 nan 8.300 nan 0.000 0.476 18 P HA 0.171 nan 4.420 nan 0.000 0.275 18 P C -0.047 177.331 177.300 0.130 0.000 1.228 18 P CA -0.161 63.005 63.100 0.109 0.000 0.786 18 P CB 1.236 32.987 31.700 0.085 0.000 0.927 19 E N 1.114 121.428 120.200 0.190 0.000 2.086 19 E HA -0.214 4.136 4.350 -0.000 0.000 0.205 19 E C 1.232 177.974 176.600 0.237 0.000 1.027 19 E CA 2.144 58.638 56.400 0.157 0.000 0.830 19 E CB -0.493 29.363 29.700 0.259 0.000 0.751 19 E HN 0.575 nan 8.360 nan 0.000 0.456 20 W N 0.143 121.439 121.300 -0.007 0.000 2.905 20 W HA 0.266 4.926 4.660 -0.000 0.000 0.251 20 W C 1.521 178.069 176.519 0.048 0.000 1.305 20 W CA 1.062 58.400 57.345 -0.011 0.000 1.465 20 W CB -0.474 28.996 29.460 0.017 0.000 1.122 20 W HN 0.321 nan 8.180 nan 0.000 0.659 21 G N 0.758 109.700 108.800 0.236 0.000 2.561 21 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.289 21 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.289 21 G C 0.825 175.834 174.900 0.182 0.000 1.169 21 G CA 1.402 46.596 45.100 0.156 0.000 0.980 21 G HN 0.574 nan 8.290 nan 0.000 0.550 22 S N -0.559 115.233 115.700 0.154 0.000 2.651 22 S HA 0.250 4.720 4.470 -0.000 0.000 0.246 22 S C 1.195 175.864 174.600 0.115 0.000 1.039 22 S CA 0.739 59.003 58.200 0.106 0.000 1.013 22 S CB -0.018 63.204 63.200 0.037 0.000 0.861 22 S HN 0.945 nan 8.310 nan 0.000 0.485 23 W N 1.480 122.799 121.300 0.032 0.000 2.335 23 W HA -0.126 4.533 4.660 -0.001 0.000 0.311 23 W C 1.267 177.795 176.519 0.015 0.000 1.213 23 W CA 0.801 58.148 57.345 0.003 0.000 1.274 23 W CB -0.457 28.972 29.460 -0.052 0.000 1.148 23 W HN 0.525 nan 8.180 nan 0.000 0.498 24 L N 2.019 123.464 121.223 0.370 0.000 2.109 24 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 24 L C 1.940 178.641 176.870 -0.281 0.000 1.086 24 L CA 2.205 57.127 54.840 0.136 0.000 0.760 24 L CB -1.181 41.001 42.059 0.205 0.000 0.910 24 L HN -0.115 nan 8.230 nan 0.000 0.437 25 N N -0.128 118.423 118.700 -0.249 0.000 2.094 25 N HA -0.231 4.509 4.740 -0.000 0.000 0.191 25 N C 1.646 176.933 175.510 -0.371 0.000 1.023 25 N CA 1.901 54.726 53.050 -0.376 0.000 0.857 25 N CB -0.203 38.150 38.487 -0.223 0.000 1.013 25 N HN 0.472 nan 8.380 nan 0.000 0.426 26 E N 0.337 120.364 120.200 -0.289 0.000 2.072 26 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 26 E C 1.824 178.231 176.600 -0.322 0.000 0.985 26 E CA 0.796 57.023 56.400 -0.289 0.000 0.801 26 E CB -0.042 29.477 29.700 -0.301 0.000 0.750 26 E HN 0.465 nan 8.360 nan 0.000 0.452 27 E N 0.876 120.855 120.200 -0.369 0.000 2.077 27 E HA -0.201 4.148 4.350 -0.000 0.000 0.193 27 E C 2.072 178.484 176.600 -0.313 0.000 0.989 27 E CA 0.876 57.112 56.400 -0.273 0.000 0.800 27 E CB -0.016 29.597 29.700 -0.144 0.000 0.746 27 E HN 0.212 nan 8.360 nan 0.000 0.452 28 I N 1.113 121.282 120.570 -0.668 0.000 2.163 28 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 28 I C 2.362 178.229 176.117 -0.415 0.000 1.085 28 I CA 1.464 62.198 61.300 -0.942 0.000 1.347 28 I CB -0.247 36.889 38.000 -1.440 0.000 1.044 28 I HN 0.157 nan 8.210 nan 0.000 0.408 29 E N 0.180 120.172 120.200 -0.346 0.000 2.106 29 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 29 E C 2.063 178.605 176.600 -0.096 0.000 0.984 29 E CA 0.957 57.248 56.400 -0.180 0.000 0.806 29 E CB -0.058 29.537 29.700 -0.174 0.000 0.750 29 E HN 0.567 nan 8.360 nan 0.000 0.458 30 Q N 0.495 120.232 119.800 -0.106 0.000 2.425 30 Q HA -0.020 4.320 4.340 -0.000 0.000 0.204 30 Q C 0.069 176.075 176.000 0.010 0.000 0.933 30 Q CA -0.008 55.764 55.803 -0.053 0.000 0.939 30 Q CB 0.365 29.055 28.738 -0.081 0.000 1.044 30 Q HN 0.015 nan 8.270 nan 0.000 0.513 31 E N 1.902 122.135 120.200 0.055 0.000 2.265 31 E HA -0.048 4.301 4.350 -0.000 0.000 0.272 31 E C -0.725 175.963 176.600 0.147 0.000 1.067 31 E CA 0.241 56.742 56.400 0.168 0.000 0.900 31 E CB 0.408 30.345 29.700 0.395 0.000 1.017 31 E HN -0.067 nan 8.360 nan 0.000 0.431 32 Q N 3.828 123.693 119.800 0.108 0.000 2.456 32 Q HA 0.200 4.539 4.340 -0.000 0.000 0.234 32 Q C -0.736 175.317 176.000 0.088 0.000 1.061 32 Q CA -0.535 55.319 55.803 0.085 0.000 0.896 32 Q CB 1.122 29.891 28.738 0.052 0.000 1.233 32 Q HN 0.339 nan 8.270 nan 0.000 0.506 33 V N 2.408 122.388 119.914 0.110 0.000 2.446 33 V HA 0.163 4.283 4.120 -0.000 0.000 0.276 33 V C 0.727 176.859 176.094 0.063 0.000 1.030 33 V CA -0.374 61.985 62.300 0.098 0.000 1.033 33 V CB 0.463 32.373 31.823 0.145 0.000 0.993 33 V HN 0.738 nan 8.190 nan 0.000 0.477 34 A N 8.525 131.362 122.820 0.029 0.000 2.425 34 A HA 0.525 4.845 4.320 -0.000 0.000 0.242 34 A C -2.222 175.374 177.584 0.020 0.000 1.077 34 A CA -1.122 50.922 52.037 0.011 0.000 0.781 34 A CB -0.207 18.780 19.000 -0.022 0.000 1.020 34 A HN 0.686 nan 8.150 nan 0.000 0.494 35 P HA 0.292 nan 4.420 nan 0.000 0.268 35 P C 0.945 178.252 177.300 0.012 0.000 1.205 35 P CA 1.636 64.752 63.100 0.027 0.000 0.771 35 P CB 0.665 32.377 31.700 0.020 0.000 0.858 36 G N 0.911 109.734 108.800 0.037 0.000 2.179 36 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.260 36 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.260 36 G C 0.245 175.150 174.900 0.007 0.000 0.977 36 G CA 0.502 45.617 45.100 0.025 0.000 0.641 36 G HN 0.888 nan 8.290 nan 0.000 0.533 37 T N -1.538 113.035 114.554 0.031 0.000 2.916 37 T HA 0.825 5.175 4.350 -0.000 0.000 0.292 37 T C -0.489 174.313 174.700 0.170 0.000 1.064 37 T CA -0.356 61.739 62.100 -0.008 0.000 1.011 37 T CB 2.611 71.411 68.868 -0.113 0.000 1.152 37 T HN 1.562 nan 8.240 nan 0.000 0.510 38 F N -0.306 119.721 119.950 0.128 0.000 2.588 38 F HA 0.907 5.434 4.527 -0.000 0.000 0.310 38 F C -0.786 175.048 175.800 0.056 0.000 1.082 38 F CA -1.509 56.557 58.000 0.110 0.000 0.929 38 F CB 1.223 40.304 39.000 0.135 0.000 1.254 38 F HN 0.895 nan 8.300 nan 0.000 0.455 39 A N 5.429 128.408 122.820 0.265 0.000 2.337 39 A HA 0.896 5.215 4.320 -0.000 0.000 0.329 39 A C -0.642 176.983 177.584 0.069 0.000 1.146 39 A CA -0.770 51.255 52.037 -0.021 0.000 0.800 39 A CB 1.325 20.201 19.000 -0.207 0.000 1.220 39 A HN 1.084 nan 8.150 nan 0.000 0.472 40 M N 0.741 120.281 119.600 -0.100 0.000 2.593 40 M HA 0.762 5.242 4.480 -0.000 0.000 0.290 40 M C -1.976 174.407 176.300 0.138 0.000 1.244 40 M CA -0.578 54.843 55.300 0.200 0.000 0.857 40 M CB 1.995 34.853 32.600 0.430 0.000 1.738 40 M HN 0.660 nan 8.290 nan 0.000 0.461 41 W N 1.189 122.826 121.300 0.560 0.000 2.844 41 W HA 0.390 5.050 4.660 -0.000 0.000 0.340 41 W C -1.789 174.794 176.519 0.106 0.000 1.093 41 W CA -0.436 57.123 57.345 0.357 0.000 1.212 41 W CB 1.983 31.555 29.460 0.187 0.000 1.422 41 W HN 0.794 nan 8.180 nan 0.000 0.515 42 W N 4.727 125.708 121.300 -0.530 0.000 2.308 42 W HA 0.410 5.069 4.660 -0.000 0.000 0.311 42 W C -0.175 176.147 176.519 -0.329 0.000 1.088 42 W CA -1.083 55.874 57.345 -0.646 0.000 1.309 42 W CB 0.329 28.963 29.460 -1.378 0.000 1.229 42 W HN 0.281 nan 8.180 nan 0.000 0.427 43 L N 6.840 128.068 121.223 0.008 0.000 2.629 43 L HA 0.391 4.730 4.340 -0.000 0.000 0.230 43 L C 1.162 177.864 176.870 -0.280 0.000 1.151 43 L CA 0.271 55.022 54.840 -0.148 0.000 0.924 43 L CB -1.047 40.974 42.059 -0.063 0.000 1.137 43 L HN 0.668 nan 8.230 nan 0.000 0.457 44 G N -1.370 107.047 108.800 -0.639 0.000 2.692 44 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.686 44 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.686 44 G C -0.009 174.736 174.900 -0.259 0.000 1.243 44 G CA -0.772 43.913 45.100 -0.691 0.000 0.782 44 G HN 0.231 nan 8.290 nan 0.000 0.625 45 C N -0.790 118.340 119.300 -0.283 0.000 0.181 45 C HA -0.284 4.175 4.460 -0.000 0.000 0.017 45 C C 2.728 177.539 174.990 -0.298 0.000 0.173 45 C CA 3.613 62.387 59.018 -0.407 0.000 0.500 45 C CB -1.163 26.220 27.740 -0.595 0.000 3.212 45 C HN 2.851 nan 8.230 nan 0.000 1.118 46 T N 0.319 114.557 114.554 -0.526 0.000 3.134 46 T HA 0.464 4.814 4.350 -0.000 0.000 0.260 46 T C 0.507 175.259 174.700 0.086 0.000 1.027 46 T CA 1.081 62.777 62.100 -0.673 0.000 0.913 46 T CB -0.232 68.279 68.868 -0.595 0.000 1.046 46 T HN 1.806 nan 8.240 nan 0.000 0.553 47 G N 2.105 111.014 108.800 0.183 0.000 2.334 47 G HA2 0.505 4.465 3.960 -0.000 0.000 0.261 47 G HA3 0.505 4.465 3.960 -0.000 0.000 0.261 47 G C -0.529 174.612 174.900 0.402 0.000 1.257 47 G CA -0.322 44.972 45.100 0.324 0.000 0.935 47 G HN 0.466 nan 8.290 nan 0.000 0.480 48 I N 2.882 123.656 120.570 0.340 0.000 2.499 48 I HA 0.297 4.467 4.170 -0.000 0.000 0.288 48 I C -0.901 175.339 176.117 0.205 0.000 1.048 48 I CA -1.207 60.300 61.300 0.345 0.000 1.062 48 I CB 2.023 40.267 38.000 0.406 0.000 1.238 48 I HN 0.545 nan 8.210 nan 0.000 0.426 49 W N 7.958 129.342 121.300 0.139 0.000 2.391 49 W HA 0.523 5.182 4.660 -0.000 0.000 0.311 49 W C -1.693 174.981 176.519 0.259 0.000 1.087 49 W CA -0.690 56.723 57.345 0.113 0.000 1.209 49 W CB 1.826 31.325 29.460 0.065 0.000 1.273 49 W HN 0.344 nan 8.180 nan 0.000 0.482 50 L N 6.478 127.747 121.223 0.076 0.000 2.385 50 L HA 0.519 4.858 4.340 -0.000 0.000 0.273 50 L C -1.163 175.820 176.870 0.188 0.000 0.990 50 L CA -0.543 54.363 54.840 0.110 0.000 0.821 50 L CB 1.832 43.704 42.059 -0.311 0.000 1.279 50 L HN 0.433 nan 8.230 nan 0.000 0.412 51 K N 3.075 123.691 120.400 0.360 0.000 2.578 51 K HA 0.580 4.900 4.320 -0.000 0.000 0.250 51 K C -0.673 176.086 176.600 0.265 0.000 0.955 51 K CA -0.374 56.126 56.287 0.354 0.000 0.825 51 K CB 1.345 34.191 32.500 0.576 0.000 1.151 51 K HN 0.846 nan 8.250 nan 0.000 0.432 52 S N 1.895 117.699 115.700 0.173 0.000 2.655 52 S HA 0.070 4.540 4.470 -0.000 0.000 0.265 52 S C 1.155 175.850 174.600 0.158 0.000 1.240 52 S CA -0.185 58.112 58.200 0.162 0.000 0.986 52 S CB 1.103 64.361 63.200 0.097 0.000 0.985 52 S HN 0.771 nan 8.310 nan 0.000 0.562 53 E N 0.263 120.548 120.200 0.142 0.000 2.150 53 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 53 E C 1.762 178.414 176.600 0.086 0.000 0.985 53 E CA 1.033 57.498 56.400 0.109 0.000 0.814 53 E CB -1.003 28.755 29.700 0.095 0.000 0.752 53 E HN 0.782 nan 8.360 nan 0.000 0.466 54 G N 0.503 109.351 108.800 0.079 0.000 2.598 54 G HA2 0.110 4.069 3.960 -0.000 0.000 0.215 54 G HA3 0.110 4.069 3.960 -0.000 0.000 0.215 54 G C 1.158 176.096 174.900 0.062 0.000 1.131 54 G CA 0.254 45.391 45.100 0.061 0.000 0.785 54 G HN 0.613 nan 8.290 nan 0.000 0.539 55 G N -1.086 107.764 108.800 0.083 0.000 2.134 55 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.209 55 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.209 55 G C 0.302 175.254 174.900 0.087 0.000 0.993 55 G CA 0.154 45.309 45.100 0.091 0.000 0.669 55 G HN 0.652 nan 8.290 nan 0.000 0.519 56 T N 1.431 116.027 114.554 0.069 0.000 2.918 56 T HA 0.461 4.811 4.350 -0.000 0.000 0.302 56 T C 0.123 174.850 174.700 0.045 0.000 1.045 56 T CA -0.049 62.071 62.100 0.033 0.000 1.114 56 T CB 1.069 69.938 68.868 0.001 0.000 0.965 56 T HN 0.298 nan 8.240 nan 0.000 0.540 57 N N 1.676 120.369 118.700 -0.011 0.000 2.448 57 N HA 0.452 5.191 4.740 -0.000 0.000 0.279 57 N C -1.420 173.848 175.510 -0.403 0.000 1.025 57 N CA -0.366 52.642 53.050 -0.069 0.000 0.898 57 N CB 2.270 40.876 38.487 0.198 0.000 1.303 57 N HN 0.265 nan 8.380 nan 0.000 0.495 58 V N 1.590 121.136 119.914 -0.613 0.000 2.540 58 V HA 0.341 4.461 4.120 -0.000 0.000 0.302 58 V C -0.349 175.186 176.094 -0.931 0.000 1.035 58 V CA -0.710 61.196 62.300 -0.657 0.000 0.873 58 V CB 2.083 33.606 31.823 -0.501 0.000 0.992 58 V HN 0.722 nan 8.190 nan 0.000 0.428 59 C N 6.517 125.343 119.300 -0.790 0.000 2.293 59 C HA 0.754 5.214 4.460 -0.000 0.000 0.323 59 C C -0.313 174.514 174.990 -0.271 0.000 1.240 59 C CA -0.333 58.303 59.018 -0.638 0.000 1.497 59 C CB 0.033 27.377 27.740 -0.661 0.000 2.171 59 C HN 0.696 nan 8.230 nan 0.000 0.465 60 V N 5.582 125.396 119.914 -0.165 0.000 2.459 60 V HA 0.455 4.575 4.120 -0.000 0.000 0.295 60 V C 0.150 176.320 176.094 0.126 0.000 1.029 60 V CA -0.276 61.995 62.300 -0.048 0.000 0.874 60 V CB 1.533 33.230 31.823 -0.210 0.000 0.985 60 V HN 0.925 nan 8.190 nan 0.000 0.438 61 D N 1.559 122.091 120.400 0.219 0.000 2.792 61 D HA -0.238 4.402 4.640 -0.000 0.000 0.231 61 D C -0.304 176.184 176.300 0.314 0.000 1.160 61 D CA 0.877 55.045 54.000 0.280 0.000 0.697 61 D CB -0.984 40.010 40.800 0.322 0.000 1.070 61 D HN 0.481 nan 8.370 nan 0.000 0.426 62 F N 0.841 120.885 119.950 0.156 0.000 2.519 62 F HA 0.352 4.878 4.527 -0.000 0.000 0.375 62 F C 0.067 175.989 175.800 0.202 0.000 1.084 62 F CA -1.074 57.015 58.000 0.147 0.000 1.147 62 F CB 0.151 39.230 39.000 0.132 0.000 1.088 62 F HN 0.058 nan 8.300 nan 0.000 0.555 63 W N 7.050 128.207 121.300 -0.238 0.000 2.606 63 W HA 0.466 5.126 4.660 -0.000 0.000 0.332 63 W C -0.916 175.303 176.519 -0.499 0.000 1.052 63 W CA -1.378 55.756 57.345 -0.351 0.000 1.223 63 W CB 1.620 30.906 29.460 -0.291 0.000 1.383 63 W HN 0.487 nan 8.180 nan 0.000 0.524 64 C N 4.752 123.515 119.300 -0.894 0.000 3.365 64 C HA 0.436 4.896 4.460 -0.000 0.000 0.266 64 C C 1.104 175.700 174.990 -0.656 0.000 1.631 64 C CA -0.032 58.635 59.018 -0.586 0.000 1.789 64 C CB -0.766 26.740 27.740 -0.390 0.000 3.088 64 C HN 0.818 nan 8.230 nan 0.000 0.547 65 G N 0.503 108.406 108.800 -1.495 0.000 2.535 65 G HA2 0.534 4.494 3.960 -0.000 0.000 0.282 65 G HA3 0.534 4.494 3.960 -0.000 0.000 0.282 65 G C -0.330 173.994 174.900 -0.960 0.000 1.350 65 G CA 0.353 44.905 45.100 -0.915 0.000 1.039 65 G HN 0.262 nan 8.290 nan 0.000 0.509 66 T N -2.805 111.602 114.554 -0.244 0.000 2.812 66 T HA 0.619 4.968 4.350 -0.000 0.000 0.294 66 T C 0.693 175.643 174.700 0.417 0.000 1.159 66 T CA 0.371 62.486 62.100 0.025 0.000 1.008 66 T CB 1.113 69.988 68.868 0.011 0.000 1.289 66 T HN 0.870 nan 8.240 nan 0.000 0.514 67 G N 0.939 110.043 108.800 0.507 0.000 2.546 67 G HA2 0.414 4.374 3.960 -0.000 0.000 0.239 67 G HA3 0.414 4.374 3.960 -0.000 0.000 0.239 67 G C -0.538 174.507 174.900 0.242 0.000 1.476 67 G CA -0.496 44.938 45.100 0.557 0.000 1.064 67 G HN 0.724 nan 8.290 nan 0.000 0.561 68 K N 0.260 120.749 120.400 0.148 0.000 2.484 68 K HA 0.034 4.354 4.320 -0.000 0.000 0.280 68 K C 0.556 177.176 176.600 0.034 0.000 1.013 68 K CA 0.478 56.795 56.287 0.050 0.000 1.029 68 K CB 1.229 33.720 32.500 -0.015 0.000 0.902 68 K HN 0.522 nan 8.250 nan 0.000 0.481 69 Q N 0.235 120.042 119.800 0.011 0.000 2.189 69 Q HA 0.085 4.425 4.340 -0.000 0.000 0.223 69 Q C -0.060 175.933 176.000 -0.012 0.000 0.828 69 Q CA -0.104 55.699 55.803 0.001 0.000 0.967 69 Q CB 1.095 29.832 28.738 -0.003 0.000 1.139 69 Q HN 0.574 nan 8.270 nan 0.000 0.497 70 S N -2.015 113.663 115.700 -0.035 0.000 2.587 70 S HA 0.237 4.706 4.470 -0.000 0.000 0.269 70 S C -0.567 173.989 174.600 -0.075 0.000 1.154 70 S CA -0.579 57.606 58.200 -0.025 0.000 0.824 70 S CB 0.714 63.929 63.200 0.024 0.000 1.118 70 S HN 0.263 nan 8.310 nan 0.000 0.462 71 H N 1.168 120.255 119.070 0.028 0.000 2.502 71 H HA 0.230 4.786 4.556 -0.000 0.000 0.283 71 H C 1.506 176.846 175.328 0.020 0.000 1.015 71 H CA 1.253 57.316 56.048 0.024 0.000 1.298 71 H CB -0.087 29.688 29.762 0.022 0.000 1.411 71 H HN 0.603 nan 8.280 nan 0.000 0.556 92 Q N 0.938 120.724 119.800 -0.023 0.000 2.456 92 Q HA 0.532 4.872 4.340 -0.000 0.000 0.283 92 Q C -2.760 173.219 176.000 -0.035 0.000 1.084 92 Q CA -1.787 53.993 55.803 -0.038 0.000 0.801 92 Q CB 2.786 31.483 28.738 -0.067 0.000 1.434 92 Q HN -0.181 nan 8.270 nan 0.000 0.419 93 P HA 0.110 nan 4.420 nan 0.000 0.208 93 P C -1.075 176.230 177.300 0.008 0.000 1.837 93 P CA -0.352 62.744 63.100 -0.006 0.000 0.953 93 P CB -0.424 31.289 31.700 0.023 0.000 1.870 94 N N 2.312 120.983 118.700 -0.049 0.000 2.399 94 N HA 0.086 4.826 4.740 -0.000 0.000 0.259 94 N C -0.808 174.820 175.510 0.197 0.000 1.160 94 N CA -0.012 53.005 53.050 -0.056 0.000 0.946 94 N CB 0.722 38.845 38.487 -0.607 0.000 1.156 94 N HN 0.197 nan 8.380 nan 0.000 0.489 95 L N 1.423 122.882 121.223 0.394 0.000 2.356 95 L HA 0.418 4.758 4.340 -0.000 0.000 0.277 95 L C 0.710 177.853 176.870 0.456 0.000 0.996 95 L CA -1.074 53.993 54.840 0.379 0.000 0.822 95 L CB 1.925 44.106 42.059 0.203 0.000 1.256 95 L HN 0.450 nan 8.230 nan 0.000 0.413 96 R N 1.090 121.807 120.500 0.363 0.000 2.446 96 R HA 0.057 4.397 4.340 -0.000 0.000 0.314 96 R C 0.604 176.938 176.300 0.056 0.000 1.003 96 R CA 0.441 56.597 56.100 0.094 0.000 1.018 96 R CB 0.511 30.817 30.300 0.011 0.000 0.945 96 R HN 0.768 nan 8.270 nan 0.000 0.419 97 T N -0.300 114.255 114.554 0.002 0.000 3.105 97 T HA 0.129 4.479 4.350 -0.000 0.000 0.253 97 T C -0.017 174.648 174.700 -0.058 0.000 1.047 97 T CA -0.312 61.798 62.100 0.017 0.000 0.944 97 T CB 0.350 69.258 68.868 0.066 0.000 1.016 97 T HN 0.446 nan 8.240 nan 0.000 0.544 98 T N 4.784 119.243 114.554 -0.157 0.000 2.792 98 T HA 0.536 4.886 4.350 -0.000 0.000 0.280 98 T C -2.716 171.842 174.700 -0.236 0.000 0.990 98 T CA -1.378 60.571 62.100 -0.253 0.000 0.960 98 T CB 2.092 70.705 68.868 -0.426 0.000 0.939 98 T HN 0.081 nan 8.240 nan 0.000 0.439 99 P HA 0.327 nan 4.420 nan 0.000 0.274 99 P C -0.891 176.293 177.300 -0.195 0.000 1.256 99 P CA -0.634 62.448 63.100 -0.030 0.000 0.795 99 P CB 0.543 32.263 31.700 0.033 0.000 1.038 100 F N 0.030 119.871 119.950 -0.181 0.000 2.404 100 F HA 0.075 4.602 4.527 -0.000 0.000 0.358 100 F C 1.577 177.198 175.800 -0.299 0.000 1.120 100 F CA -0.235 57.639 58.000 -0.210 0.000 1.144 100 F CB 0.482 39.410 39.000 -0.119 0.000 1.133 100 F HN 0.035 nan 8.300 nan 0.000 0.495 101 V N 1.279 120.954 119.914 -0.398 0.000 3.174 101 V HA 0.226 4.346 4.120 -0.000 0.000 0.254 101 V C 0.051 176.034 176.094 -0.185 0.000 1.120 101 V CA 0.356 62.172 62.300 -0.806 0.000 1.114 101 V CB -0.097 30.911 31.823 -1.358 0.000 0.756 101 V HN 0.481 nan 8.190 nan 0.000 0.467 102 L N 1.186 122.401 121.223 -0.014 0.000 2.386 102 L HA 0.711 5.051 4.340 -0.000 0.000 0.271 102 L C -1.171 175.849 176.870 0.249 0.000 0.993 102 L CA -0.312 54.567 54.840 0.065 0.000 0.819 102 L CB 1.883 43.860 42.059 -0.136 0.000 1.294 102 L HN 0.095 nan 8.230 nan 0.000 0.414 103 D N 5.706 126.216 120.400 0.183 0.000 2.347 103 D HA 0.310 4.950 4.640 -0.000 0.000 0.235 103 D C -1.810 174.630 176.300 0.233 0.000 1.149 103 D CA -2.036 52.096 54.000 0.219 0.000 0.850 103 D CB 1.909 42.808 40.800 0.166 0.000 1.061 103 D HN 0.325 nan 8.370 nan 0.000 0.487 104 P HA -0.136 nan 4.420 nan 0.000 0.218 104 P C 1.183 178.449 177.300 -0.056 0.000 1.148 104 P CA 0.891 64.095 63.100 0.173 0.000 0.822 104 P CB 0.012 31.674 31.700 -0.063 0.000 0.784 105 F N -0.224 119.773 119.950 0.079 0.000 2.811 105 F HA 0.194 4.720 4.527 -0.000 0.000 0.301 105 F C 2.331 178.149 175.800 0.029 0.000 1.151 105 F CA 0.529 58.554 58.000 0.041 0.000 1.412 105 F CB -0.685 38.319 39.000 0.007 0.000 1.113 105 F HN -0.052 nan 8.300 nan 0.000 0.579 106 A N -0.205 122.708 122.820 0.154 0.000 2.267 106 A HA 0.260 4.580 4.320 -0.000 0.000 0.213 106 A C 0.915 178.505 177.584 0.010 0.000 1.192 106 A CA -0.225 51.853 52.037 0.069 0.000 0.851 106 A CB -0.569 18.456 19.000 0.042 0.000 0.881 106 A HN 0.199 nan 8.150 nan 0.000 0.494 107 I N 0.896 121.479 120.570 0.023 0.000 2.587 107 I HA 0.034 4.204 4.170 -0.000 0.000 0.284 107 I C 1.340 177.479 176.117 0.037 0.000 1.134 107 I CA -0.235 61.079 61.300 0.023 0.000 1.410 107 I CB 0.564 38.639 38.000 0.125 0.000 1.392 107 I HN 0.254 nan 8.210 nan 0.000 0.545 108 R N 3.882 124.396 120.500 0.022 0.000 2.207 108 R HA 0.187 4.527 4.340 -0.000 0.000 0.184 108 R C 0.117 176.443 176.300 0.044 0.000 1.280 108 R CA 0.309 56.423 56.100 0.025 0.000 1.166 108 R CB -0.162 30.139 30.300 0.001 0.000 1.116 108 R HN 0.553 nan 8.270 nan 0.000 0.494 109 Q N 1.251 121.081 119.800 0.050 0.000 2.323 109 Q HA 0.421 4.760 4.340 -0.000 0.000 0.257 109 Q C -0.659 175.444 176.000 0.173 0.000 1.022 109 Q CA 0.237 56.086 55.803 0.077 0.000 0.919 109 Q CB 1.048 29.819 28.738 0.056 0.000 1.220 109 Q HN 0.218 nan 8.270 nan 0.000 0.427 110 I N 1.150 121.774 120.570 0.090 0.000 2.827 110 I HA 0.208 4.378 4.170 -0.000 0.000 0.298 110 I C -0.650 175.415 176.117 -0.086 0.000 1.235 110 I CA -0.307 61.001 61.300 0.012 0.000 1.021 110 I CB 2.137 40.112 38.000 -0.043 0.000 1.259 110 I HN 0.598 nan 8.210 nan 0.000 0.427 111 D N 5.164 125.471 120.400 -0.155 0.000 2.422 111 D HA 0.327 4.967 4.640 -0.000 0.000 0.218 111 D C -0.027 176.142 176.300 -0.219 0.000 1.047 111 D CA 0.405 54.315 54.000 -0.150 0.000 0.885 111 D CB 1.404 42.137 40.800 -0.112 0.000 1.035 111 D HN 0.498 nan 8.370 nan 0.000 0.502 112 A N 0.527 123.158 122.820 -0.314 0.000 2.604 112 A HA 0.524 4.844 4.320 -0.000 0.000 0.295 112 A C -1.396 175.898 177.584 -0.483 0.000 1.067 112 A CA -0.505 51.308 52.037 -0.373 0.000 0.683 112 A CB 1.755 20.587 19.000 -0.280 0.000 1.281 112 A HN -0.104 nan 8.150 nan 0.000 0.407 113 V N 1.860 121.415 119.914 -0.599 0.000 2.448 113 V HA 0.634 4.754 4.120 -0.000 0.000 0.295 113 V C -0.813 175.099 176.094 -0.302 0.000 1.025 113 V CA -0.309 61.658 62.300 -0.556 0.000 0.859 113 V CB 1.077 32.319 31.823 -0.967 0.000 0.988 113 V HN 0.727 nan 8.190 nan 0.000 0.431 114 L N 3.813 124.994 121.223 -0.069 0.000 2.370 114 L HA 0.967 5.306 4.340 -0.000 0.000 0.266 114 L C 0.023 177.119 176.870 0.377 0.000 1.002 114 L CA -0.292 54.624 54.840 0.126 0.000 0.818 114 L CB 2.157 44.133 42.059 -0.138 0.000 1.325 114 L HN 0.775 nan 8.230 nan 0.000 0.418 115 A N -0.342 122.801 122.820 0.538 0.000 2.414 115 A HA 0.630 4.950 4.320 -0.000 0.000 0.306 115 A C 0.420 178.234 177.584 0.383 0.000 1.054 115 A CA 0.217 52.499 52.037 0.408 0.000 0.724 115 A CB 1.405 20.543 19.000 0.231 0.000 1.267 115 A HN 0.833 nan 8.150 nan 0.000 0.418 116 T N -0.907 113.808 114.554 0.267 0.000 2.939 116 T HA 0.250 4.600 4.350 -0.000 0.000 0.254 116 T C 0.642 175.391 174.700 0.081 0.000 1.041 116 T CA 1.516 63.674 62.100 0.097 0.000 1.142 116 T CB -0.621 68.369 68.868 0.202 0.000 0.874 116 T HN 1.164 nan 8.240 nan 0.000 0.452 117 H N -1.104 117.910 119.070 -0.093 0.000 2.960 117 H HA 0.551 5.107 4.556 -0.000 0.000 0.323 117 H C -0.286 174.992 175.328 -0.084 0.000 1.326 117 H CA -0.506 55.465 56.048 -0.129 0.000 1.124 117 H CB 0.573 30.228 29.762 -0.178 0.000 1.853 117 H HN -0.021 nan 8.280 nan 0.000 0.536 118 D N -1.115 119.226 120.400 -0.099 0.000 2.355 118 D HA -0.102 4.538 4.640 -0.000 0.000 0.218 118 D C 0.227 176.472 176.300 -0.092 0.000 1.004 118 D CA 0.068 53.978 54.000 -0.150 0.000 0.880 118 D CB -0.249 40.471 40.800 -0.134 0.000 0.911 118 D HN 0.582 nan 8.370 nan 0.000 0.528 119 H N 1.252 120.195 119.070 -0.213 0.000 2.852 119 H HA -0.056 4.499 4.556 -0.000 0.000 0.362 119 H C 1.159 176.442 175.328 -0.076 0.000 1.122 119 H CA 0.213 56.205 56.048 -0.092 0.000 1.419 119 H CB 1.026 30.798 29.762 0.017 0.000 1.401 119 H HN -0.072 nan 8.280 nan 0.000 0.609 120 N N 2.285 120.616 118.700 -0.616 0.000 2.091 120 N HA -0.214 4.526 4.740 -0.000 0.000 0.193 120 N C 0.670 175.878 175.510 -0.502 0.000 1.021 120 N CA 2.178 55.000 53.050 -0.380 0.000 0.862 120 N CB -0.126 38.145 38.487 -0.361 0.000 1.018 120 N HN 0.588 nan 8.380 nan 0.000 0.429 121 D N -1.553 118.418 120.400 -0.716 0.000 2.371 121 D HA -0.058 4.582 4.640 -0.000 0.000 0.221 121 D C 0.749 176.369 176.300 -1.133 0.000 0.986 121 D CA 0.828 53.989 54.000 -1.399 0.000 0.899 121 D CB -0.129 40.156 40.800 -0.859 0.000 0.902 121 D HN 0.619 nan 8.370 nan 0.000 0.530 122 H N -1.221 117.594 119.070 -0.426 0.000 3.241 122 H HA 0.340 4.896 4.556 -0.000 0.000 0.260 122 H C 0.258 175.579 175.328 -0.012 0.000 1.084 122 H CA -0.171 55.760 56.048 -0.195 0.000 1.203 122 H CB 2.016 31.583 29.762 -0.325 0.000 1.524 122 H HN 0.081 nan 8.280 nan 0.000 0.521 123 I N 1.472 122.117 120.570 0.125 0.000 2.582 123 I HA 0.249 4.418 4.170 -0.000 0.000 0.292 123 I C -1.559 174.782 176.117 0.374 0.000 1.066 123 I CA -0.620 60.827 61.300 0.245 0.000 1.053 123 I CB 2.738 40.778 38.000 0.066 0.000 1.241 123 I HN -0.091 nan 8.210 nan 0.000 0.421 124 D N 5.448 126.079 120.400 0.385 0.000 2.964 124 D HA 0.136 4.776 4.640 -0.000 0.000 0.234 124 D C 0.153 176.413 176.300 -0.067 0.000 1.223 124 D CA -0.317 53.768 54.000 0.142 0.000 0.889 124 D CB 3.033 43.854 40.800 0.034 0.000 1.609 124 D HN 0.399 nan 8.370 nan 0.000 0.523 125 V N 4.677 124.202 119.914 -0.650 0.000 2.379 125 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 125 V C 1.708 177.590 176.094 -0.354 0.000 1.044 125 V CA 1.534 63.284 62.300 -0.918 0.000 1.036 125 V CB -0.301 30.533 31.823 -1.650 0.000 0.664 125 V HN 0.537 nan 8.190 nan 0.000 0.453 126 N N 0.204 118.739 118.700 -0.274 0.000 2.223 126 N HA -0.133 4.607 4.740 -0.000 0.000 0.185 126 N C 1.750 177.094 175.510 -0.276 0.000 1.016 126 N CA 1.786 54.739 53.050 -0.162 0.000 0.863 126 N CB -0.283 38.158 38.487 -0.075 0.000 0.983 126 N HN 0.467 nan 8.380 nan 0.000 0.429 127 V N 1.740 121.539 119.914 -0.192 0.000 2.379 127 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 127 V C 2.582 178.695 176.094 0.032 0.000 1.044 127 V CA 1.635 63.874 62.300 -0.101 0.000 1.036 127 V CB -0.908 30.920 31.823 0.008 0.000 0.664 127 V HN 0.254 nan 8.190 nan 0.000 0.453 128 A N 0.339 123.252 122.820 0.155 0.000 1.865 128 A HA -0.176 4.143 4.320 -0.000 0.000 0.217 128 A C 2.465 180.101 177.584 0.087 0.000 1.191 128 A CA 2.368 54.554 52.037 0.248 0.000 0.623 128 A CB -0.984 18.193 19.000 0.296 0.000 0.826 128 A HN 0.571 nan 8.150 nan 0.000 0.444 129 A N -0.166 122.644 122.820 -0.017 0.000 1.883 129 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 129 A C 2.541 180.088 177.584 -0.062 0.000 1.186 129 A CA 2.547 54.572 52.037 -0.021 0.000 0.624 129 A CB -1.166 17.838 19.000 0.006 0.000 0.822 129 A HN 1.197 nan 8.150 nan 0.000 0.444 130 A N -0.815 121.818 122.820 -0.311 0.000 1.933 130 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 130 A C 2.224 179.736 177.584 -0.120 0.000 1.175 130 A CA 1.848 53.619 52.037 -0.443 0.000 0.628 130 A CB -0.806 17.584 19.000 -1.018 0.000 0.814 130 A HN 0.422 nan 8.150 nan 0.000 0.444 131 V N -0.336 119.559 119.914 -0.031 0.000 2.379 131 V HA -0.227 3.892 4.120 -0.000 0.000 0.245 131 V C 2.632 178.776 176.094 0.083 0.000 1.044 131 V CA 1.745 64.073 62.300 0.045 0.000 1.036 131 V CB -0.639 31.228 31.823 0.072 0.000 0.664 131 V HN 0.474 nan 8.190 nan 0.000 0.453 132 M N -0.334 119.333 119.600 0.113 0.000 2.108 132 M HA -0.208 4.271 4.480 -0.000 0.000 0.261 132 M C 2.209 178.544 176.300 0.059 0.000 1.066 132 M CA 1.834 57.186 55.300 0.087 0.000 1.107 132 M CB -1.072 31.557 32.600 0.048 0.000 1.356 132 M HN 0.434 nan 8.290 nan 0.000 0.406 133 Q N -0.722 119.113 119.800 0.057 0.000 2.163 133 Q HA -0.046 4.294 4.340 -0.000 0.000 0.198 133 Q C 1.400 177.436 176.000 0.060 0.000 0.954 133 Q CA 0.910 56.752 55.803 0.065 0.000 0.851 133 Q CB 0.165 28.963 28.738 0.099 0.000 0.928 133 Q HN 0.524 nan 8.270 nan 0.000 0.459 134 N N -1.250 117.483 118.700 0.055 0.000 2.332 134 N HA 0.089 4.828 4.740 -0.000 0.000 0.190 134 N C -0.005 175.526 175.510 0.036 0.000 1.117 134 N CA 0.209 53.289 53.050 0.051 0.000 0.883 134 N CB 0.696 39.222 38.487 0.064 0.000 1.089 134 N HN 0.089 nan 8.380 nan 0.000 0.480 135 C N 0.852 120.171 119.300 0.032 0.000 2.423 135 C HA 0.818 5.277 4.460 -0.000 0.000 0.378 135 C C 1.128 176.128 174.990 0.017 0.000 1.244 135 C CA -1.389 57.641 59.018 0.020 0.000 1.978 135 C CB 0.897 28.642 27.740 0.008 0.000 2.252 135 C HN 0.374 nan 8.230 nan 0.000 0.526 136 A N 0.727 123.550 122.820 0.005 0.000 2.521 136 A HA 0.160 4.480 4.320 -0.000 0.000 0.237 136 A C 0.916 178.505 177.584 0.008 0.000 1.087 136 A CA 0.773 52.812 52.037 0.003 0.000 0.777 136 A CB -0.092 18.904 19.000 -0.007 0.000 1.035 136 A HN 1.001 nan 8.150 nan 0.000 0.510 137 D N -0.732 119.674 120.400 0.010 0.000 2.249 137 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 137 D C 0.548 176.857 176.300 0.014 0.000 0.962 137 D CA 0.917 54.928 54.000 0.018 0.000 0.860 137 D CB -0.037 40.771 40.800 0.015 0.000 0.955 137 D HN 0.562 nan 8.370 nan 0.000 0.505 138 D N 0.856 121.255 120.400 -0.002 0.000 2.336 138 D HA -0.025 4.615 4.640 -0.000 0.000 0.228 138 D C -0.006 176.274 176.300 -0.034 0.000 1.120 138 D CA -0.359 53.634 54.000 -0.011 0.000 0.839 138 D CB -0.217 40.575 40.800 -0.014 0.000 0.932 138 D HN 0.107 nan 8.370 nan 0.000 0.509 139 V N 3.046 122.932 119.914 -0.046 0.000 2.405 139 V HA 0.227 4.347 4.120 -0.000 0.000 0.264 139 V C -1.921 174.082 176.094 -0.152 0.000 1.048 139 V CA -1.250 60.975 62.300 -0.125 0.000 0.966 139 V CB 0.748 32.471 31.823 -0.167 0.000 1.015 139 V HN 0.137 nan 8.190 nan 0.000 0.477 140 P HA 0.301 nan 4.420 nan 0.000 0.278 140 P C -0.985 176.124 177.300 -0.318 0.000 1.238 140 P CA -0.401 62.622 63.100 -0.127 0.000 0.794 140 P CB 0.743 32.386 31.700 -0.096 0.000 0.955 141 F N 2.183 121.940 119.950 -0.321 0.000 2.313 141 F HA 0.391 4.918 4.527 -0.000 0.000 0.369 141 F C 0.682 176.317 175.800 -0.276 0.000 1.109 141 F CA -0.419 57.212 58.000 -0.615 0.000 1.132 141 F CB 0.367 38.664 39.000 -1.171 0.000 1.291 141 F HN 0.043 nan 8.300 nan 0.000 0.496 142 I N 3.082 123.648 120.570 -0.006 0.000 2.336 142 I HA 0.790 4.960 4.170 -0.000 0.000 0.292 142 I C 0.498 176.899 176.117 0.474 0.000 0.991 142 I CA -0.267 61.145 61.300 0.187 0.000 1.227 142 I CB 1.221 39.234 38.000 0.021 0.000 1.366 142 I HN 0.670 nan 8.210 nan 0.000 0.466 143 G N 5.678 114.756 108.800 0.462 0.000 2.356 143 G HA2 0.419 4.379 3.960 -0.000 0.000 0.294 143 G HA3 0.419 4.379 3.960 -0.000 0.000 0.294 143 G C -3.316 171.695 174.900 0.185 0.000 1.423 143 G CA -0.889 44.442 45.100 0.384 0.000 0.806 143 G HN 0.230 nan 8.290 nan 0.000 0.527 144 P HA 0.167 nan 4.420 nan 0.000 0.271 144 P C 0.845 178.135 177.300 -0.016 0.000 1.238 144 P CA -0.153 62.943 63.100 -0.007 0.000 0.794 144 P CB 0.824 32.491 31.700 -0.056 0.000 0.959 145 K N 0.038 120.421 120.400 -0.028 0.000 2.063 145 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 145 K C 1.932 178.488 176.600 -0.072 0.000 1.048 145 K CA 1.994 58.262 56.287 -0.032 0.000 0.928 145 K CB -0.635 31.846 32.500 -0.032 0.000 0.713 145 K HN 0.403 nan 8.250 nan 0.000 0.442 146 T N -0.711 113.783 114.554 -0.099 0.000 2.962 146 T HA -0.098 4.252 4.350 -0.000 0.000 0.270 146 T C 1.781 176.335 174.700 -0.244 0.000 1.088 146 T CA 1.219 63.233 62.100 -0.144 0.000 1.127 146 T CB -0.267 68.530 68.868 -0.118 0.000 0.883 146 T HN 0.374 nan 8.240 nan 0.000 0.493 147 C N 0.888 120.024 119.300 -0.274 0.000 2.475 147 C HA 0.112 4.572 4.460 -0.000 0.000 0.279 147 C C 2.767 177.402 174.990 -0.591 0.000 1.322 147 C CA 0.643 59.334 59.018 -0.545 0.000 1.734 147 C CB -0.810 26.610 27.740 -0.534 0.000 2.005 147 C HN 0.662 nan 8.230 nan 0.000 0.495 148 V N -0.235 119.597 119.914 -0.137 0.000 2.667 148 V HA -0.087 4.033 4.120 -0.000 0.000 0.252 148 V C 1.744 177.825 176.094 -0.021 0.000 1.065 148 V CA 2.314 64.701 62.300 0.145 0.000 1.083 148 V CB -0.824 31.127 31.823 0.214 0.000 0.692 148 V HN 0.311 nan 8.190 nan 0.000 0.468 149 D N 1.049 121.365 120.400 -0.139 0.000 2.097 149 D HA -0.098 4.541 4.640 -0.000 0.000 0.195 149 D C 2.104 178.223 176.300 -0.302 0.000 0.989 149 D CA 1.870 55.766 54.000 -0.173 0.000 0.827 149 D CB -0.331 40.371 40.800 -0.163 0.000 0.966 149 D HN 0.474 nan 8.370 nan 0.000 0.456 150 L N -0.426 120.492 121.223 -0.509 0.000 2.056 150 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 150 L C 2.500 178.762 176.870 -1.014 0.000 1.078 150 L CA 0.782 55.061 54.840 -0.936 0.000 0.749 150 L CB -0.263 41.087 42.059 -1.183 0.000 0.901 150 L HN 0.158 nan 8.230 nan 0.000 0.433 151 W N 0.326 121.293 121.300 -0.556 0.000 2.355 151 W HA -0.152 4.508 4.660 -0.000 0.000 0.309 151 W C 2.446 178.836 176.519 -0.216 0.000 1.206 151 W CA 0.969 58.138 57.345 -0.294 0.000 1.284 151 W CB -0.802 28.521 29.460 -0.229 0.000 1.145 151 W HN 0.129 nan 8.180 nan 0.000 0.502 152 I N 0.151 120.736 120.570 0.024 0.000 2.226 152 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 152 I C 2.679 178.779 176.117 -0.028 0.000 1.100 152 I CA 1.769 63.064 61.300 -0.008 0.000 1.374 152 I CB -1.193 36.797 38.000 -0.017 0.000 1.057 152 I HN -0.063 nan 8.210 nan 0.000 0.413 153 G N -0.078 108.647 108.800 -0.125 0.000 2.462 153 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.220 153 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.220 153 G C 1.116 176.037 174.900 0.034 0.000 1.121 153 G CA 0.225 45.256 45.100 -0.116 0.000 0.758 153 G HN 0.364 nan 8.290 nan 0.000 0.559 154 W N -0.195 121.118 121.300 0.020 0.000 3.256 154 W HA 0.384 5.044 4.660 -0.000 0.000 0.269 154 W C 1.670 178.189 176.519 -0.000 0.000 1.310 154 W CA 0.069 57.425 57.345 0.020 0.000 1.673 154 W CB -0.354 29.136 29.460 0.049 0.000 1.115 154 W HN 0.387 nan 8.180 nan 0.000 0.686 155 G N -0.448 108.454 108.800 0.171 0.000 2.184 155 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.206 155 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.206 155 G C -0.145 174.770 174.900 0.024 0.000 0.995 155 G CA -0.237 44.913 45.100 0.083 0.000 0.651 155 G HN -0.056 nan 8.290 nan 0.000 0.511 156 V N 3.413 123.321 119.914 -0.011 0.000 2.479 156 V HA 0.327 4.446 4.120 -0.000 0.000 0.281 156 V C -1.125 174.923 176.094 -0.077 0.000 1.031 156 V CA -1.080 61.138 62.300 -0.136 0.000 1.038 156 V CB 0.804 32.381 31.823 -0.409 0.000 0.981 156 V HN 0.242 nan 8.190 nan 0.000 0.478 157 P HA -0.058 nan 4.420 nan 0.000 0.263 157 P C 0.628 177.920 177.300 -0.014 0.000 1.168 157 P CA 0.233 63.320 63.100 -0.021 0.000 0.759 157 P CB 0.739 32.434 31.700 -0.010 0.000 0.782 158 K N 2.764 123.164 120.400 -0.000 0.000 2.152 158 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 158 K C 1.516 178.127 176.600 0.017 0.000 1.048 158 K CA 1.507 57.801 56.287 0.010 0.000 0.933 158 K CB 0.028 32.533 32.500 0.008 0.000 0.721 158 K HN 0.444 nan 8.250 nan 0.000 0.447 159 E N -0.497 119.710 120.200 0.013 0.000 2.418 159 E HA -0.118 4.232 4.350 -0.000 0.000 0.197 159 E C 1.562 178.175 176.600 0.021 0.000 1.026 159 E CA 0.384 56.793 56.400 0.015 0.000 0.862 159 E CB 0.183 29.890 29.700 0.011 0.000 0.799 159 E HN 0.160 nan 8.360 nan 0.000 0.518 160 R N -0.074 120.441 120.500 0.025 0.000 2.334 160 R HA 0.132 4.472 4.340 -0.000 0.000 0.216 160 R C -0.529 175.815 176.300 0.073 0.000 0.905 160 R CA -0.089 56.037 56.100 0.045 0.000 1.064 160 R CB 0.378 30.708 30.300 0.050 0.000 1.046 160 R HN 0.041 nan 8.270 nan 0.000 0.508 161 C N 1.195 120.534 119.300 0.065 0.000 2.322 161 C HA 0.486 4.946 4.460 -0.000 0.000 0.324 161 C C 0.073 175.122 174.990 0.098 0.000 1.284 161 C CA -1.038 58.044 59.018 0.108 0.000 1.606 161 C CB 0.679 28.506 27.740 0.146 0.000 2.251 161 C HN 0.309 nan 8.230 nan 0.000 0.502 162 I N 3.800 124.431 120.570 0.102 0.000 2.291 162 I HA 0.211 4.381 4.170 -0.000 0.000 0.290 162 I C 0.286 176.477 176.117 0.124 0.000 1.050 162 I CA -0.036 61.312 61.300 0.082 0.000 1.245 162 I CB 0.784 38.809 38.000 0.042 0.000 1.405 162 I HN 0.436 nan 8.210 nan 0.000 0.478 163 V N 8.997 128.971 119.914 0.101 0.000 2.488 163 V HA 0.401 4.520 4.120 -0.000 0.000 0.277 163 V C 0.049 176.182 176.094 0.066 0.000 1.046 163 V CA -0.103 62.254 62.300 0.096 0.000 0.986 163 V CB 1.324 33.185 31.823 0.063 0.000 0.989 163 V HN 0.496 nan 8.190 nan 0.000 0.475 164 V N 4.547 124.505 119.914 0.073 0.000 2.864 164 V HA 0.814 4.934 4.120 -0.000 0.000 0.314 164 V C -0.497 175.600 176.094 0.005 0.000 1.073 164 V CA -0.933 61.394 62.300 0.044 0.000 0.956 164 V CB 1.649 33.520 31.823 0.080 0.000 1.023 164 V HN 1.059 nan 8.190 nan 0.000 0.435 165 K N 1.639 122.030 120.400 -0.015 0.000 2.433 165 K HA 0.755 5.075 4.320 -0.000 0.000 0.252 165 K C -3.223 173.348 176.600 -0.049 0.000 1.015 165 K CA -2.205 54.058 56.287 -0.040 0.000 0.860 165 K CB 1.849 34.332 32.500 -0.028 0.000 1.359 165 K HN 0.390 nan 8.250 nan 0.000 0.452 166 P HA 0.016 nan 4.420 nan 0.000 0.262 166 P C 0.405 177.704 177.300 -0.001 0.000 1.199 166 P CA 1.194 64.267 63.100 -0.045 0.000 0.763 166 P CB 0.570 32.252 31.700 -0.031 0.000 0.790 167 G N 2.601 111.406 108.800 0.008 0.000 2.391 167 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.204 167 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.204 167 G C -0.165 174.732 174.900 -0.005 0.000 1.012 167 G CA -0.494 44.623 45.100 0.029 0.000 0.651 167 G HN 0.476 nan 8.290 nan 0.000 0.494 168 D N 1.156 121.540 120.400 -0.027 0.000 2.414 168 D HA 0.450 5.089 4.640 -0.000 0.000 0.242 168 D C 0.723 176.958 176.300 -0.109 0.000 1.129 168 D CA 0.891 54.861 54.000 -0.050 0.000 0.885 168 D CB 1.841 42.623 40.800 -0.029 0.000 1.198 168 D HN 1.034 nan 8.370 nan 0.000 0.437 169 V N -0.356 119.466 119.914 -0.153 0.000 2.444 169 V HA 0.599 4.719 4.120 -0.000 0.000 0.294 169 V C -0.365 175.625 176.094 -0.174 0.000 1.022 169 V CA -0.871 61.266 62.300 -0.273 0.000 0.850 169 V CB 1.711 33.262 31.823 -0.453 0.000 0.992 169 V HN 0.178 nan 8.190 nan 0.000 0.426 170 V N 4.046 123.865 119.914 -0.159 0.000 2.417 170 V HA 0.552 4.672 4.120 -0.000 0.000 0.291 170 V C 0.055 176.092 176.094 -0.096 0.000 1.024 170 V CA -0.645 61.593 62.300 -0.103 0.000 0.861 170 V CB 1.642 33.416 31.823 -0.082 0.000 0.985 170 V HN 0.991 nan 8.190 nan 0.000 0.436 171 K N 3.708 124.066 120.400 -0.069 0.000 2.227 171 K HA 0.619 4.939 4.320 -0.000 0.000 0.280 171 K C -1.103 175.470 176.600 -0.044 0.000 1.041 171 K CA -0.176 56.083 56.287 -0.048 0.000 0.905 171 K CB 1.337 33.817 32.500 -0.033 0.000 1.068 171 K HN 0.465 nan 8.250 nan 0.000 0.470 172 V N 7.014 126.904 119.914 -0.039 0.000 2.398 172 V HA 0.269 4.389 4.120 -0.000 0.000 0.282 172 V C 0.043 176.119 176.094 -0.030 0.000 1.014 172 V CA -0.873 61.399 62.300 -0.047 0.000 0.838 172 V CB 0.985 32.765 31.823 -0.072 0.000 1.018 172 V HN 0.930 nan 8.190 nan 0.000 0.432 173 K N 3.278 123.665 120.400 -0.022 0.000 1.673 173 K HA -0.275 4.045 4.320 -0.000 0.000 0.127 173 K C 1.132 177.735 176.600 0.005 0.000 1.035 173 K CA 2.237 58.520 56.287 -0.007 0.000 0.314 173 K CB -1.004 31.494 32.500 -0.004 0.000 0.670 173 K HN 0.977 nan 8.250 nan 0.000 0.842 174 D N 1.637 122.046 120.400 0.015 0.000 2.339 174 D HA 0.107 4.746 4.640 -0.000 0.000 0.217 174 D C 0.900 177.219 176.300 0.031 0.000 1.050 174 D CA 0.294 54.310 54.000 0.028 0.000 0.856 174 D CB -0.183 40.641 40.800 0.039 0.000 0.922 174 D HN 0.387 nan 8.370 nan 0.000 0.518 175 I N 1.217 121.798 120.570 0.019 0.000 2.325 175 I HA 0.133 4.303 4.170 -0.000 0.000 0.291 175 I C 0.259 176.393 176.117 0.030 0.000 1.019 175 I CA -0.513 60.803 61.300 0.027 0.000 1.302 175 I CB 1.172 39.179 38.000 0.013 0.000 1.401 175 I HN -0.121 nan 8.210 nan 0.000 0.485 176 E N 7.668 127.901 120.200 0.055 0.000 2.055 176 E HA 0.374 4.724 4.350 -0.000 0.000 0.274 176 E C -0.810 175.835 176.600 0.075 0.000 0.949 176 E CA -0.601 55.833 56.400 0.057 0.000 0.775 176 E CB 0.764 30.536 29.700 0.119 0.000 1.097 176 E HN 0.489 nan 8.360 nan 0.000 0.404 177 I N 4.921 125.464 120.570 -0.045 0.000 2.337 177 I HA 0.133 4.303 4.170 -0.000 0.000 0.291 177 I C 0.178 176.181 176.117 -0.190 0.000 1.046 177 I CA -0.343 60.854 61.300 -0.172 0.000 1.324 177 I CB 0.557 38.406 38.000 -0.252 0.000 1.409 177 I HN 0.414 nan 8.210 nan 0.000 0.494 178 H N 5.926 124.826 119.070 -0.283 0.000 2.581 178 H HA 0.451 5.006 4.556 -0.000 0.000 0.308 178 H C -0.179 175.029 175.328 -0.199 0.000 1.040 178 H CA -0.723 55.194 56.048 -0.219 0.000 1.231 178 H CB 1.588 31.175 29.762 -0.292 0.000 1.396 178 H HN 0.696 nan 8.280 nan 0.000 0.467 179 A N 5.700 128.495 122.820 -0.042 0.000 2.354 179 A HA 0.476 4.796 4.320 -0.000 0.000 0.281 179 A C -0.133 177.361 177.584 -0.151 0.000 1.174 179 A CA -0.301 51.686 52.037 -0.083 0.000 0.828 179 A CB 0.113 19.096 19.000 -0.028 0.000 1.099 179 A HN 0.631 nan 8.150 nan 0.000 0.516 180 L N 1.270 122.330 121.223 -0.272 0.000 2.230 180 L HA 0.447 4.787 4.340 -0.000 0.000 0.255 180 L C -0.698 176.027 176.870 -0.243 0.000 1.039 180 L CA -1.276 53.415 54.840 -0.248 0.000 0.846 180 L CB 1.355 43.100 42.059 -0.523 0.000 1.419 180 L HN 0.558 nan 8.230 nan 0.000 0.435 181 D N 0.815 121.167 120.400 -0.081 0.000 2.414 181 D HA 0.411 5.051 4.640 -0.000 0.000 0.242 181 D C -0.188 175.638 176.300 -0.790 0.000 1.129 181 D CA 0.268 54.120 54.000 -0.247 0.000 0.885 181 D CB 1.035 41.843 40.800 0.013 0.000 1.198 181 D HN 0.606 nan 8.370 nan 0.000 0.437 182 A N 1.873 124.193 122.820 -0.833 0.000 2.269 182 A HA 0.792 5.112 4.320 -0.000 0.000 0.327 182 A C -1.040 175.903 177.584 -1.069 0.000 1.112 182 A CA -0.686 50.753 52.037 -0.996 0.000 0.865 182 A CB 0.686 19.382 19.000 -0.507 0.000 1.227 182 A HN 0.512 nan 8.150 nan 0.000 0.498 183 F N 0.178 120.050 119.950 -0.129 0.000 2.561 183 F HA 0.387 4.914 4.527 -0.000 0.000 0.313 183 F C -0.081 175.696 175.800 -0.038 0.000 1.126 183 F CA -0.775 57.147 58.000 -0.131 0.000 0.918 183 F CB 1.917 40.798 39.000 -0.199 0.000 1.199 183 F HN 0.471 nan 8.300 nan 0.000 0.444 205 M N 0.621 120.174 119.600 -0.078 0.000 2.561 205 M HA 0.124 4.604 4.480 -0.000 0.000 0.238 205 M C 1.083 177.320 176.300 -0.106 0.000 1.131 205 M CA 0.483 55.724 55.300 -0.098 0.000 1.046 205 M CB -0.110 32.415 32.600 -0.125 0.000 1.532 205 M HN 0.518 nan 8.290 nan 0.000 0.497 206 D N 0.854 121.201 120.400 -0.088 0.000 2.263 206 D HA -0.168 4.471 4.640 -0.000 0.000 0.208 206 D C 1.103 177.361 176.300 -0.071 0.000 0.971 206 D CA 1.030 54.981 54.000 -0.082 0.000 0.867 206 D CB -0.174 40.592 40.800 -0.057 0.000 0.929 206 D HN 0.438 nan 8.370 nan 0.000 0.492 207 D N 0.496 120.858 120.400 -0.063 0.000 2.162 207 D HA -0.018 4.621 4.640 -0.000 0.000 0.203 207 D C 2.138 178.399 176.300 -0.065 0.000 0.967 207 D CA 0.649 54.615 54.000 -0.057 0.000 0.840 207 D CB 0.181 40.951 40.800 -0.050 0.000 0.972 207 D HN 0.251 nan 8.370 nan 0.000 0.482 208 R N -0.015 120.443 120.500 -0.071 0.000 2.103 208 R HA 0.383 4.723 4.340 -0.000 0.000 0.212 208 R C 0.587 176.850 176.300 -0.062 0.000 1.107 208 R CA 0.440 56.502 56.100 -0.063 0.000 1.025 208 R CB 0.593 30.861 30.300 -0.053 0.000 0.929 208 R HN -0.044 nan 8.270 nan 0.000 0.456 209 A N 0.948 123.704 122.820 -0.106 0.000 2.449 209 A HA 0.605 4.925 4.320 -0.000 0.000 0.302 209 A C -0.802 176.645 177.584 -0.227 0.000 1.048 209 A CA -0.664 51.286 52.037 -0.145 0.000 0.708 209 A CB 1.760 20.633 19.000 -0.211 0.000 1.274 209 A HN 0.024 nan 8.150 nan 0.000 0.410 210 V N -0.487 119.251 119.914 -0.293 0.000 3.078 210 V HA 0.768 4.888 4.120 -0.000 0.000 0.311 210 V C -0.906 174.856 176.094 -0.553 0.000 1.138 210 V CA -1.202 60.847 62.300 -0.418 0.000 1.007 210 V CB 2.053 33.620 31.823 -0.427 0.000 1.045 210 V HN 0.743 nan 8.190 nan 0.000 0.432 211 N N 0.805 119.174 118.700 -0.552 0.000 2.466 211 N HA 0.670 5.410 4.740 -0.000 0.000 0.294 211 N C -1.514 173.580 175.510 -0.694 0.000 1.129 211 N CA -0.268 52.458 53.050 -0.540 0.000 0.931 211 N CB 1.150 39.403 38.487 -0.390 0.000 1.193 211 N HN 0.780 nan 8.380 nan 0.000 0.500 212 Y N 0.312 120.345 120.300 -0.446 0.000 2.393 212 Y HA 0.517 5.067 4.550 -0.000 0.000 0.341 212 Y C -0.377 175.051 175.900 -0.786 0.000 0.988 212 Y CA -0.967 56.748 58.100 -0.642 0.000 1.078 212 Y CB 1.407 39.401 38.460 -0.775 0.000 1.203 212 Y HN 0.280 nan 8.280 nan 0.000 0.453 213 L N 4.330 125.226 121.223 -0.545 0.000 2.319 213 L HA 0.600 4.939 4.340 -0.000 0.000 0.281 213 L C -1.849 174.753 176.870 -0.447 0.000 1.005 213 L CA -0.619 53.961 54.840 -0.433 0.000 0.828 213 L CB 0.208 42.037 42.059 -0.384 0.000 1.227 213 L HN 0.393 nan 8.230 nan 0.000 0.415 214 F N 4.584 124.446 119.950 -0.146 0.000 2.334 214 F HA 0.413 4.940 4.527 -0.000 0.000 0.365 214 F C 0.518 176.206 175.800 -0.187 0.000 1.124 214 F CA -0.546 57.352 58.000 -0.170 0.000 1.166 214 F CB 0.564 39.417 39.000 -0.245 0.000 1.355 214 F HN 0.286 nan 8.300 nan 0.000 0.532 215 K N 2.757 123.172 120.400 0.024 0.000 2.310 215 K HA 0.262 4.582 4.320 -0.000 0.000 0.290 215 K C 0.408 177.028 176.600 0.033 0.000 1.077 215 K CA -0.301 55.991 56.287 0.009 0.000 0.922 215 K CB 0.677 33.191 32.500 0.022 0.000 1.057 215 K HN 0.609 nan 8.250 nan 0.000 0.479 216 T N -0.451 114.111 114.554 0.013 0.000 2.950 216 T HA 0.332 4.681 4.350 -0.000 0.000 0.288 216 T C -1.988 172.779 174.700 0.112 0.000 1.035 216 T CA -2.223 59.908 62.100 0.050 0.000 1.028 216 T CB 1.618 70.501 68.868 0.024 0.000 1.109 216 T HN 0.126 nan 8.240 nan 0.000 0.514 217 P HA 0.122 nan 4.420 nan 0.000 0.228 217 P C 1.290 178.689 177.300 0.165 0.000 1.151 217 P CA 0.734 63.906 63.100 0.120 0.000 0.770 217 P CB -0.189 31.568 31.700 0.095 0.000 0.786 218 G N -1.965 106.979 108.800 0.241 0.000 2.921 218 G HA2 0.467 4.427 3.960 -0.000 0.000 0.213 218 G HA3 0.467 4.427 3.960 -0.000 0.000 0.213 218 G C 0.492 175.717 174.900 0.541 0.000 1.143 218 G CA 0.447 45.739 45.100 0.320 0.000 0.764 218 G HN 0.539 nan 8.290 nan 0.000 0.542 219 G N -0.674 108.449 108.800 0.538 0.000 2.339 219 G HA2 0.470 4.430 3.960 -0.000 0.000 0.302 219 G HA3 0.470 4.430 3.960 -0.000 0.000 0.302 219 G C -0.739 174.280 174.900 0.198 0.000 1.425 219 G CA 0.018 45.444 45.100 0.542 0.000 0.899 219 G HN 0.895 nan 8.290 nan 0.000 0.619 220 S N -1.200 114.500 115.700 -0.000 0.000 2.593 220 S HA 0.842 5.312 4.470 -0.000 0.000 0.297 220 S C -0.784 173.697 174.600 -0.198 0.000 1.112 220 S CA -0.802 57.322 58.200 -0.125 0.000 1.043 220 S CB 2.098 65.246 63.200 -0.085 0.000 1.054 220 S HN 1.774 nan 8.310 nan 0.000 0.516 221 L N 2.054 123.180 121.223 -0.160 0.000 2.441 221 L HA 0.527 4.867 4.340 -0.000 0.000 0.270 221 L C -1.719 175.216 176.870 0.108 0.000 0.973 221 L CA -0.690 54.108 54.840 -0.069 0.000 0.842 221 L CB 1.522 43.467 42.059 -0.190 0.000 1.239 221 L HN 0.859 nan 8.230 nan 0.000 0.406 222 Y N 4.687 124.961 120.300 -0.044 0.000 2.327 222 Y HA 0.370 4.920 4.550 -0.000 0.000 0.336 222 Y C -0.522 175.433 175.900 0.093 0.000 1.035 222 Y CA 0.004 58.101 58.100 -0.005 0.000 1.165 222 Y CB 0.423 38.830 38.460 -0.088 0.000 1.181 222 Y HN 0.630 nan 8.280 nan 0.000 0.494 223 H N 4.901 123.895 119.070 -0.127 0.000 2.718 223 H HA 0.178 4.734 4.556 -0.000 0.000 0.295 223 H C 0.349 175.680 175.328 0.005 0.000 1.051 223 H CA 0.157 56.280 56.048 0.124 0.000 1.260 223 H CB 1.209 31.220 29.762 0.415 0.000 1.403 223 H HN 0.848 nan 8.280 nan 0.000 0.488 224 S N 2.398 118.176 115.700 0.130 0.000 2.561 224 S HA 0.084 4.554 4.470 -0.000 0.000 0.225 224 S C 1.494 176.249 174.600 0.259 0.000 0.977 224 S CA 0.391 58.772 58.200 0.303 0.000 0.926 224 S CB 0.107 63.632 63.200 0.541 0.000 0.769 224 S HN 0.935 nan 8.310 nan 0.000 0.533 225 G N 2.311 111.293 108.800 0.302 0.000 2.620 225 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.315 225 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.315 225 G C 0.134 175.213 174.900 0.298 0.000 1.179 225 G CA 0.599 45.929 45.100 0.383 0.000 0.971 225 G HN 0.519 nan 8.290 nan 0.000 0.544 226 D N 1.096 121.544 120.400 0.079 0.000 2.696 226 D HA 0.463 5.103 4.640 -0.000 0.000 0.269 226 D C 0.518 176.724 176.300 -0.158 0.000 1.319 226 D CA 0.359 54.353 54.000 -0.009 0.000 0.826 226 D CB -0.000 40.749 40.800 -0.084 0.000 1.086 226 D HN 0.314 nan 8.370 nan 0.000 0.481 227 S N 0.110 115.810 115.700 -0.001 0.000 2.562 227 S HA 0.134 4.603 4.470 -0.000 0.000 0.281 227 S C 0.212 174.877 174.600 0.108 0.000 1.333 227 S CA -0.216 58.036 58.200 0.087 0.000 1.052 227 S CB 0.537 63.933 63.200 0.326 0.000 0.884 227 S HN 0.328 nan 8.310 nan 0.000 0.506 228 H N 0.254 119.415 119.070 0.152 0.000 2.660 228 H HA 0.172 4.728 4.556 -0.000 0.000 0.374 228 H C -0.200 175.264 175.328 0.225 0.000 1.291 228 H CA 0.024 56.172 56.048 0.167 0.000 1.437 228 H CB 0.212 30.033 29.762 0.098 0.000 1.509 228 H HN 0.616 nan 8.280 nan 0.000 0.614 229 Y N 0.448 120.915 120.300 0.279 0.000 2.597 229 Y HA 0.175 4.725 4.550 -0.000 0.000 0.336 229 Y C 0.217 176.095 175.900 -0.036 0.000 1.216 229 Y CA 0.567 58.804 58.100 0.229 0.000 1.463 229 Y CB 0.435 39.001 38.460 0.177 0.000 1.303 229 Y HN 0.471 nan 8.280 nan 0.000 0.576 230 S N 3.683 118.718 115.700 -1.109 0.000 2.556 230 S HA 0.312 4.782 4.470 -0.000 0.000 0.271 230 S C 0.100 174.054 174.600 -1.077 0.000 1.135 230 S CA -0.948 56.587 58.200 -1.109 0.000 0.858 230 S CB 0.998 63.149 63.200 -1.750 0.000 1.114 230 S HN 0.813 nan 8.310 nan 0.000 0.468 231 N N 1.341 119.721 118.700 -0.532 0.000 2.381 231 N HA -0.034 4.706 4.740 -0.000 0.000 0.182 231 N C 0.693 176.062 175.510 -0.234 0.000 1.025 231 N CA 1.000 53.905 53.050 -0.240 0.000 0.888 231 N CB -0.363 38.098 38.487 -0.043 0.000 0.965 231 N HN 0.613 nan 8.380 nan 0.000 0.438 232 Y N 0.164 120.055 120.300 -0.682 0.000 2.639 232 Y HA -0.071 4.479 4.550 -0.000 0.000 0.297 232 Y C 1.295 176.814 175.900 -0.635 0.000 1.151 232 Y CA -0.069 57.677 58.100 -0.589 0.000 1.335 232 Y CB -0.518 37.703 38.460 -0.398 0.000 0.994 232 Y HN 0.069 nan 8.280 nan 0.000 0.548 233 Y N -1.011 119.030 120.300 -0.432 0.000 2.274 233 Y HA -0.197 4.353 4.550 -0.000 0.000 0.290 233 Y C 2.459 178.216 175.900 -0.239 0.000 1.145 233 Y CA 0.696 58.624 58.100 -0.288 0.000 1.203 233 Y CB -0.990 37.242 38.460 -0.380 0.000 0.984 233 Y HN 0.089 nan 8.280 nan 0.000 0.533 234 A N -0.031 122.739 122.820 -0.082 0.000 1.930 234 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 234 A C 2.343 179.851 177.584 -0.126 0.000 1.175 234 A CA 1.614 53.605 52.037 -0.077 0.000 0.627 234 A CB -0.563 18.401 19.000 -0.059 0.000 0.815 234 A HN 0.399 nan 8.150 nan 0.000 0.443 235 K N -0.508 119.733 120.400 -0.265 0.000 2.002 235 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 235 K C 1.809 178.350 176.600 -0.099 0.000 1.048 235 K CA 1.932 58.035 56.287 -0.306 0.000 0.930 235 K CB -0.425 31.696 32.500 -0.632 0.000 0.714 235 K HN 0.737 nan 8.250 nan 0.000 0.438 236 H N -1.179 117.930 119.070 0.066 0.000 2.421 236 H HA -0.048 4.508 4.556 -0.000 0.000 0.298 236 H C 2.109 177.515 175.328 0.130 0.000 1.087 236 H CA 0.691 56.860 56.048 0.201 0.000 1.330 236 H CB -0.122 29.811 29.762 0.286 0.000 1.388 236 H HN 0.470 nan 8.280 nan 0.000 0.526 237 G N 0.961 109.830 108.800 0.115 0.000 2.422 237 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 237 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 237 G C 1.523 176.439 174.900 0.027 0.000 1.146 237 G CA 0.898 46.018 45.100 0.034 0.000 0.769 237 G HN 0.349 nan 8.290 nan 0.000 0.547 238 N N 0.798 119.499 118.700 0.002 0.000 2.171 238 N HA -0.030 4.710 4.740 -0.000 0.000 0.184 238 N C 2.100 177.579 175.510 -0.052 0.000 1.021 238 N CA 1.040 54.076 53.050 -0.025 0.000 0.854 238 N CB -0.279 38.180 38.487 -0.046 0.000 0.994 238 N HN 0.495 nan 8.380 nan 0.000 0.426 239 E N -0.422 119.730 120.200 -0.080 0.000 2.152 239 E HA -0.017 4.333 4.350 -0.000 0.000 0.192 239 E C 0.070 176.410 176.600 -0.435 0.000 0.983 239 E CA 0.801 57.041 56.400 -0.267 0.000 0.818 239 E CB 0.150 29.650 29.700 -0.333 0.000 0.758 239 E HN 0.453 nan 8.360 nan 0.000 0.467 240 H N -0.362 118.714 119.070 0.010 0.000 2.679 240 H HA 0.236 4.792 4.556 -0.000 0.000 0.367 240 H C -0.710 174.605 175.328 -0.022 0.000 1.162 240 H CA -0.677 55.356 56.048 -0.025 0.000 1.181 240 H CB 1.319 31.051 29.762 -0.051 0.000 1.693 240 H HN -0.031 nan 8.280 nan 0.000 0.538 241 Q N 2.351 122.207 119.800 0.093 0.000 2.314 241 Q HA 0.330 4.670 4.340 -0.000 0.000 0.257 241 Q C -0.989 175.021 176.000 0.016 0.000 0.975 241 Q CA -0.447 55.384 55.803 0.047 0.000 0.933 241 Q CB 0.218 28.983 28.738 0.045 0.000 1.195 241 Q HN 0.463 nan 8.270 nan 0.000 0.426 242 I N 4.343 124.901 120.570 -0.019 0.000 2.362 242 I HA 0.156 4.325 4.170 -0.000 0.000 0.289 242 I C 0.181 176.190 176.117 -0.179 0.000 0.994 242 I CA -0.533 60.719 61.300 -0.080 0.000 1.158 242 I CB 1.581 39.534 38.000 -0.078 0.000 1.315 242 I HN 0.664 nan 8.210 nan 0.000 0.451 243 D N 4.187 124.395 120.400 -0.320 0.000 2.414 243 D HA 0.113 4.753 4.640 -0.000 0.000 0.237 243 D C 0.315 176.197 176.300 -0.698 0.000 0.975 243 D CA 1.309 54.898 54.000 -0.686 0.000 0.917 243 D CB 0.621 40.655 40.800 -1.276 0.000 1.061 243 D HN 0.161 nan 8.370 nan 0.000 0.480 244 V N 0.822 120.424 119.914 -0.520 0.000 2.555 244 V HA 0.694 4.814 4.120 -0.000 0.000 0.302 244 V C -0.413 175.518 176.094 -0.272 0.000 1.038 244 V CA -0.936 61.122 62.300 -0.403 0.000 0.887 244 V CB 1.729 33.346 31.823 -0.344 0.000 0.991 244 V HN 0.169 nan 8.190 nan 0.000 0.434 245 A N 5.497 128.127 122.820 -0.316 0.000 2.343 245 A HA 0.912 5.232 4.320 -0.000 0.000 0.316 245 A C -1.088 176.285 177.584 -0.351 0.000 1.104 245 A CA -0.514 51.365 52.037 -0.263 0.000 0.768 245 A CB 1.016 19.802 19.000 -0.358 0.000 1.213 245 A HN 0.780 nan 8.150 nan 0.000 0.456 246 L N 2.028 123.051 121.223 -0.332 0.000 2.329 246 L HA 0.782 5.121 4.340 -0.000 0.000 0.279 246 L C 0.560 177.096 176.870 -0.556 0.000 1.014 246 L CA -0.444 53.980 54.840 -0.693 0.000 0.814 246 L CB 2.290 43.732 42.059 -1.028 0.000 1.257 246 L HN 0.831 nan 8.230 nan 0.000 0.424 247 G N 0.355 108.826 108.800 -0.550 0.000 2.682 247 G HA2 0.380 4.340 3.960 -0.000 0.000 0.300 247 G HA3 0.380 4.340 3.960 -0.000 0.000 0.300 247 G C -1.098 173.952 174.900 0.250 0.000 1.391 247 G CA -0.383 44.670 45.100 -0.078 0.000 0.990 247 G HN 0.382 nan 8.290 nan 0.000 0.501 248 S N 1.172 117.149 115.700 0.462 0.000 2.686 248 S HA 0.174 4.644 4.470 -0.000 0.000 0.324 248 S C -0.325 174.489 174.600 0.357 0.000 1.172 248 S CA -0.279 58.213 58.200 0.486 0.000 1.127 248 S CB -0.617 62.741 63.200 0.263 0.000 1.338 248 S HN 0.439 nan 8.310 nan 0.000 0.547 249 Y N 2.835 123.312 120.300 0.295 0.000 2.316 249 Y HA 0.639 5.188 4.550 -0.000 0.000 0.324 249 Y C 0.520 176.577 175.900 0.262 0.000 1.267 249 Y CA -0.135 58.089 58.100 0.207 0.000 1.311 249 Y CB 0.893 39.417 38.460 0.107 0.000 1.267 249 Y HN 0.608 nan 8.280 nan 0.000 0.516 250 G N 3.222 111.756 108.800 -0.444 0.000 2.377 250 G HA2 0.265 4.225 3.960 -0.000 0.000 0.297 250 G HA3 0.265 4.225 3.960 -0.000 0.000 0.297 250 G C -2.006 172.800 174.900 -0.157 0.000 1.547 250 G CA -1.109 43.881 45.100 -0.184 0.000 0.833 250 G HN 0.551 nan 8.290 nan 0.000 0.583 251 E N 1.249 121.466 120.200 0.028 0.000 1.963 251 E HA 0.233 4.583 4.350 -0.000 0.000 0.274 251 E C 0.412 177.033 176.600 0.035 0.000 1.061 251 E CA -0.538 55.868 56.400 0.011 0.000 0.847 251 E CB -0.116 29.584 29.700 0.000 0.000 1.083 251 E HN 0.367 nan 8.360 nan 0.000 0.402 252 N N 5.569 124.321 118.700 0.086 0.000 2.359 252 N HA 0.021 4.760 4.740 -0.000 0.000 0.261 252 N C -2.164 173.277 175.510 -0.116 0.000 1.267 252 N CA -0.504 52.572 53.050 0.042 0.000 0.864 252 N CB 0.380 38.935 38.487 0.112 0.000 1.063 252 N HN 0.379 nan 8.380 nan 0.000 0.474 253 P HA 0.077 nan 4.420 nan 0.000 0.272 253 P C 0.096 177.346 177.300 -0.084 0.000 1.240 253 P CA -0.382 62.601 63.100 -0.194 0.000 0.791 253 P CB 0.662 32.202 31.700 -0.266 0.000 0.978 254 R N 1.146 121.610 120.500 -0.060 0.000 2.473 254 R HA 0.220 4.559 4.340 -0.000 0.000 0.315 254 R C 0.848 177.137 176.300 -0.019 0.000 0.972 254 R CA 1.210 57.293 56.100 -0.028 0.000 1.047 254 R CB -1.346 28.941 30.300 -0.022 0.000 0.932 254 R HN 0.846 nan 8.270 nan 0.000 0.411 255 G N 3.947 112.745 108.800 -0.004 0.000 2.136 255 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.242 255 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.242 255 G C -0.283 174.625 174.900 0.013 0.000 0.989 255 G CA 0.060 45.162 45.100 0.004 0.000 0.682 255 G HN 0.543 nan 8.290 nan 0.000 0.522 256 I N 0.370 120.952 120.570 0.021 0.000 2.466 256 I HA 0.553 4.723 4.170 -0.000 0.000 0.289 256 I C 0.181 176.357 176.117 0.098 0.000 1.026 256 I CA -0.464 60.869 61.300 0.054 0.000 1.078 256 I CB 2.442 40.471 38.000 0.049 0.000 1.249 256 I HN 0.029 nan 8.210 nan 0.000 0.429 257 T N 3.565 118.190 114.554 0.119 0.000 3.042 257 T HA 0.339 4.689 4.350 -0.000 0.000 0.356 257 T C -0.052 174.825 174.700 0.294 0.000 1.233 257 T CA -0.111 62.092 62.100 0.172 0.000 1.038 257 T CB -0.005 68.932 68.868 0.116 0.000 1.089 257 T HN 0.705 nan 8.240 nan 0.000 0.531 258 D N 2.696 123.261 120.400 0.276 0.000 2.480 258 D HA 0.277 4.916 4.640 -0.000 0.000 0.243 258 D C 0.084 176.330 176.300 -0.089 0.000 1.120 258 D CA 0.119 54.218 54.000 0.165 0.000 0.835 258 D CB 0.482 41.397 40.800 0.191 0.000 1.204 258 D HN 0.252 nan 8.370 nan 0.000 0.513 259 K N 0.334 120.755 120.400 0.036 0.000 2.477 259 K HA 0.377 4.697 4.320 -0.000 0.000 0.255 259 K C -0.648 176.009 176.600 0.095 0.000 0.952 259 K CA -0.671 55.597 56.287 -0.031 0.000 0.826 259 K CB 1.925 34.395 32.500 -0.051 0.000 1.331 259 K HN 0.026 nan 8.250 nan 0.000 0.437 260 M N 1.775 121.453 119.600 0.130 0.000 2.238 260 M HA 0.049 4.529 4.480 -0.000 0.000 0.347 260 M C 0.839 177.283 176.300 0.240 0.000 1.173 260 M CA 0.191 55.617 55.300 0.211 0.000 1.147 260 M CB 0.697 33.447 32.600 0.250 0.000 1.547 260 M HN 0.697 nan 8.290 nan 0.000 0.455 261 T N -0.807 113.875 114.554 0.213 0.000 2.754 261 T HA 0.168 4.518 4.350 -0.000 0.000 0.286 261 T C 1.265 176.159 174.700 0.324 0.000 0.997 261 T CA -0.354 61.888 62.100 0.237 0.000 0.982 261 T CB 0.769 69.725 68.868 0.147 0.000 1.027 261 T HN 0.773 nan 8.240 nan 0.000 0.529 262 S N 0.520 116.443 115.700 0.372 0.000 2.382 262 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 262 S C 2.336 176.993 174.600 0.096 0.000 1.027 262 S CA 0.673 58.994 58.200 0.202 0.000 0.991 262 S CB -1.179 62.136 63.200 0.191 0.000 0.823 262 S HN 1.008 nan 8.310 nan 0.000 0.469 263 A N 2.097 124.975 122.820 0.097 0.000 1.929 263 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 263 A C 1.937 179.512 177.584 -0.014 0.000 1.176 263 A CA 1.402 53.474 52.037 0.058 0.000 0.628 263 A CB -0.705 18.321 19.000 0.044 0.000 0.816 263 A HN 0.438 nan 8.150 nan 0.000 0.444 264 D N -0.403 119.975 120.400 -0.036 0.000 2.144 264 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 264 D C 1.985 178.248 176.300 -0.061 0.000 0.984 264 D CA 1.026 54.939 54.000 -0.145 0.000 0.834 264 D CB -0.271 40.525 40.800 -0.007 0.000 0.955 264 D HN 0.230 nan 8.370 nan 0.000 0.465 265 M N 0.131 119.727 119.600 -0.007 0.000 2.082 265 M HA -0.132 4.348 4.480 -0.000 0.000 0.258 265 M C 2.397 178.597 176.300 -0.166 0.000 1.069 265 M CA 1.056 56.308 55.300 -0.081 0.000 1.102 265 M CB -0.970 31.560 32.600 -0.116 0.000 1.336 265 M HN 0.087 nan 8.290 nan 0.000 0.404 266 L N -1.064 120.119 121.223 -0.067 0.000 2.056 266 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 266 L C 2.626 179.415 176.870 -0.136 0.000 1.078 266 L CA 1.061 55.891 54.840 -0.016 0.000 0.749 266 L CB -0.600 41.591 42.059 0.220 0.000 0.901 266 L HN 0.283 nan 8.230 nan 0.000 0.433 267 R N -0.391 120.063 120.500 -0.077 0.000 2.096 267 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 267 R C 2.323 178.644 176.300 0.036 0.000 1.127 267 R CA 1.565 57.638 56.100 -0.045 0.000 0.968 267 R CB -0.354 29.772 30.300 -0.289 0.000 0.861 267 R HN 0.351 nan 8.270 nan 0.000 0.440 268 M N 0.265 119.876 119.600 0.018 0.000 2.086 268 M HA -0.118 4.362 4.480 -0.000 0.000 0.261 268 M C 2.109 178.126 176.300 -0.473 0.000 1.067 268 M CA 2.179 57.356 55.300 -0.205 0.000 1.116 268 M CB -0.430 31.919 32.600 -0.418 0.000 1.348 268 M HN 0.277 nan 8.290 nan 0.000 0.407 269 G N -0.037 108.330 108.800 -0.721 0.000 2.476 269 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 269 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 269 G C 1.283 175.728 174.900 -0.758 0.000 1.164 269 G CA 1.364 45.729 45.100 -1.225 0.000 0.768 269 G HN 0.676 nan 8.290 nan 0.000 0.560 270 E N 0.329 120.294 120.200 -0.393 0.000 2.051 270 E HA -0.007 4.342 4.350 -0.000 0.000 0.192 270 E C 2.815 179.416 176.600 0.002 0.000 0.991 270 E CA 1.036 57.461 56.400 0.041 0.000 0.799 270 E CB -0.268 29.565 29.700 0.223 0.000 0.748 270 E HN 0.342 nan 8.360 nan 0.000 0.449 271 A N 0.884 123.686 122.820 -0.029 0.000 1.877 271 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 271 A C 2.147 179.686 177.584 -0.075 0.000 1.186 271 A CA 1.181 53.214 52.037 -0.007 0.000 0.620 271 A CB -0.623 18.413 19.000 0.061 0.000 0.822 271 A HN 0.326 nan 8.150 nan 0.000 0.443 272 L N -1.402 119.702 121.223 -0.197 0.000 2.478 272 L HA -0.014 4.326 4.340 -0.000 0.000 0.223 272 L C 0.319 177.098 176.870 -0.152 0.000 1.140 272 L CA 0.586 55.283 54.840 -0.237 0.000 0.842 272 L CB -0.724 41.049 42.059 -0.477 0.000 0.953 272 L HN 0.525 nan 8.230 nan 0.000 0.452 273 N N -0.403 118.231 118.700 -0.109 0.000 2.721 273 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 273 N C 0.259 175.743 175.510 -0.042 0.000 1.072 273 N CA 0.272 53.307 53.050 -0.024 0.000 0.710 273 N CB -0.543 37.953 38.487 0.015 0.000 0.993 273 N HN 0.490 nan 8.380 nan 0.000 0.547 274 A N 0.029 122.764 122.820 -0.142 0.000 2.310 274 A HA 0.389 4.709 4.320 -0.000 0.000 0.260 274 A C 1.134 178.714 177.584 -0.008 0.000 1.112 274 A CA 0.365 52.308 52.037 -0.157 0.000 0.804 274 A CB 0.492 19.315 19.000 -0.295 0.000 1.081 274 A HN 0.327 nan 8.150 nan 0.000 0.499 275 K N -1.331 119.053 120.400 -0.027 0.000 2.367 275 K HA 0.329 4.649 4.320 -0.000 0.000 0.195 275 K C -0.788 175.877 176.600 0.108 0.000 1.060 275 K CA 0.439 56.803 56.287 0.127 0.000 1.022 275 K CB 0.938 33.580 32.500 0.236 0.000 0.894 275 K HN 0.331 nan 8.250 nan 0.000 0.540 276 V N 1.371 121.250 119.914 -0.059 0.000 2.623 276 V HA 0.372 4.492 4.120 -0.000 0.000 0.304 276 V C -1.061 174.879 176.094 -0.257 0.000 1.054 276 V CA -1.053 61.172 62.300 -0.125 0.000 0.882 276 V CB 2.115 33.828 31.823 -0.184 0.000 1.002 276 V HN -0.287 nan 8.190 nan 0.000 0.424 277 V N 6.255 126.032 119.914 -0.228 0.000 2.409 277 V HA 0.563 4.682 4.120 -0.000 0.000 0.291 277 V C -0.355 175.575 176.094 -0.275 0.000 1.020 277 V CA -0.322 61.781 62.300 -0.328 0.000 0.848 277 V CB 1.689 33.259 31.823 -0.422 0.000 0.990 277 V HN 0.714 nan 8.190 nan 0.000 0.430 278 I N 7.472 127.836 120.570 -0.343 0.000 2.418 278 I HA 0.430 4.600 4.170 -0.000 0.000 0.287 278 I C -2.454 173.460 176.117 -0.338 0.000 1.008 278 I CA -2.100 59.019 61.300 -0.302 0.000 1.104 278 I CB 2.739 40.514 38.000 -0.375 0.000 1.264 278 I HN 0.403 nan 8.210 nan 0.000 0.438 279 P HA 0.267 nan 4.420 nan 0.000 0.280 279 P C -1.127 176.233 177.300 0.100 0.000 1.244 279 P CA 0.168 63.220 63.100 -0.079 0.000 0.784 279 P CB 0.612 32.179 31.700 -0.221 0.000 0.913 280 F N -0.581 119.451 119.950 0.136 0.000 2.726 280 F HA 0.535 5.062 4.527 -0.000 0.000 0.324 280 F C 0.954 177.030 175.800 0.460 0.000 1.140 280 F CA -1.212 56.846 58.000 0.096 0.000 0.964 280 F CB 1.009 39.773 39.000 -0.393 0.000 1.399 280 F HN 0.368 nan 8.300 nan 0.000 0.491 281 H N 0.612 119.924 119.070 0.402 0.000 4.339 281 H HA -0.212 4.343 4.556 -0.000 0.000 0.128 281 H C 1.450 176.873 175.328 0.159 0.000 0.719 281 H CA 2.050 58.170 56.048 0.120 0.000 1.252 281 H CB -1.609 28.176 29.762 0.038 0.000 0.741 281 H HN 0.911 nan 8.280 nan 0.000 0.528 282 H N 0.972 120.321 119.070 0.465 0.000 2.524 282 H HA 0.000 4.556 4.556 -0.000 0.000 0.282 282 H C 1.631 177.151 175.328 0.320 0.000 1.016 282 H CA 1.141 57.401 56.048 0.352 0.000 1.270 282 H CB -0.121 29.865 29.762 0.374 0.000 1.394 282 H HN 0.622 nan 8.280 nan 0.000 0.568 283 D N 1.082 121.397 120.400 -0.142 0.000 2.224 283 D HA -0.112 4.528 4.640 -0.000 0.000 0.205 283 D C 1.928 178.146 176.300 -0.136 0.000 0.965 283 D CA 0.270 54.172 54.000 -0.163 0.000 0.852 283 D CB -0.305 40.278 40.800 -0.361 0.000 0.947 283 D HN 0.399 nan 8.370 nan 0.000 0.494 284 I N -0.955 119.504 120.570 -0.185 0.000 2.703 284 I HA 0.126 4.296 4.170 -0.000 0.000 0.259 284 I C 0.019 175.871 176.117 -0.442 0.000 1.151 284 I CA 0.128 61.154 61.300 -0.457 0.000 1.470 284 I CB 0.269 37.811 38.000 -0.764 0.000 1.112 284 I HN -0.058 nan 8.210 nan 0.000 0.437 285 W N 0.222 121.634 121.300 0.186 0.000 2.529 285 W HA 0.284 4.943 4.660 -0.000 0.000 0.321 285 W C 1.764 178.426 176.519 0.239 0.000 1.047 285 W CA -0.337 57.156 57.345 0.246 0.000 1.216 285 W CB 1.290 30.981 29.460 0.385 0.000 1.357 285 W HN -0.061 nan 8.180 nan 0.000 0.489 286 S N 0.886 116.864 115.700 0.463 0.000 2.383 286 S HA -0.311 4.159 4.470 -0.000 0.000 0.229 286 S C 1.155 175.891 174.600 0.226 0.000 1.030 286 S CA 1.885 60.254 58.200 0.281 0.000 1.002 286 S CB -0.550 62.781 63.200 0.219 0.000 0.829 286 S HN 0.681 nan 8.310 nan 0.000 0.467 287 N N 1.660 120.494 118.700 0.224 0.000 2.069 287 N HA -0.051 4.689 4.740 -0.000 0.000 0.191 287 N C 0.873 176.329 175.510 -0.090 0.000 1.031 287 N CA 1.645 54.689 53.050 -0.010 0.000 0.852 287 N CB -0.576 37.795 38.487 -0.194 0.000 1.018 287 N HN 0.477 nan 8.380 nan 0.000 0.423 288 F N 1.110 121.170 119.950 0.182 0.000 2.692 288 F HA 0.150 4.676 4.527 -0.000 0.000 0.303 288 F C 0.843 176.721 175.800 0.130 0.000 1.114 288 F CA -0.399 57.686 58.000 0.143 0.000 1.361 288 F CB -0.353 38.760 39.000 0.190 0.000 1.063 288 F HN 0.051 nan 8.300 nan 0.000 0.550 289 Q N 2.248 122.202 119.800 0.256 0.000 2.362 289 Q HA 0.232 4.572 4.340 -0.000 0.000 0.305 289 Q C -0.481 175.619 176.000 0.167 0.000 1.120 289 Q CA 0.006 55.939 55.803 0.216 0.000 1.011 289 Q CB 0.368 29.207 28.738 0.168 0.000 1.048 289 Q HN 0.383 nan 8.270 nan 0.000 0.386 290 A N 4.247 127.184 122.820 0.196 0.000 2.479 290 A HA 0.414 4.734 4.320 -0.000 0.000 0.296 290 A C -1.359 176.381 177.584 0.260 0.000 1.121 290 A CA -0.811 51.301 52.037 0.125 0.000 0.743 290 A CB 1.773 20.652 19.000 -0.203 0.000 1.323 290 A HN 0.759 nan 8.150 nan 0.000 0.415 291 D N 1.062 121.625 120.400 0.271 0.000 2.412 291 D HA 0.414 5.054 4.640 -0.000 0.000 0.224 291 D C -1.639 174.846 176.300 0.308 0.000 1.093 291 D CA -1.866 52.292 54.000 0.263 0.000 0.850 291 D CB 1.396 42.305 40.800 0.181 0.000 1.046 291 D HN 0.143 nan 8.370 nan 0.000 0.507 292 P HA -0.114 nan 4.420 nan 0.000 0.234 292 P C 0.963 178.205 177.300 -0.097 0.000 1.167 292 P CA 0.525 63.553 63.100 -0.119 0.000 0.763 292 P CB 0.517 32.119 31.700 -0.163 0.000 0.835 293 Q N 0.367 120.182 119.800 0.025 0.000 2.364 293 Q HA -0.118 4.222 4.340 -0.000 0.000 0.207 293 Q C 1.885 177.906 176.000 0.036 0.000 0.970 293 Q CA 1.040 56.860 55.803 0.028 0.000 0.888 293 Q CB -0.263 28.509 28.738 0.057 0.000 0.951 293 Q HN 0.520 nan 8.270 nan 0.000 0.469 294 E N 0.410 120.642 120.200 0.055 0.000 2.110 294 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 294 E C 2.024 178.653 176.600 0.049 0.000 0.988 294 E CA 0.758 57.204 56.400 0.077 0.000 0.804 294 E CB -0.128 29.659 29.700 0.145 0.000 0.745 294 E HN 0.362 nan 8.360 nan 0.000 0.458 295 I N 0.749 121.292 120.570 -0.046 0.000 2.163 295 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 295 I C 2.625 178.802 176.117 0.100 0.000 1.085 295 I CA 1.033 62.313 61.300 -0.033 0.000 1.347 295 I CB -0.229 37.649 38.000 -0.203 0.000 1.044 295 I HN 0.000 nan 8.210 nan 0.000 0.408 296 R N 1.215 121.753 120.500 0.064 0.000 2.073 296 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 296 R C 2.128 178.549 176.300 0.202 0.000 1.134 296 R CA 1.685 57.862 56.100 0.128 0.000 0.952 296 R CB -0.903 29.415 30.300 0.030 0.000 0.850 296 R HN 0.135 nan 8.270 nan 0.000 0.433 297 V N 0.925 120.912 119.914 0.122 0.000 2.287 297 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 297 V C 2.379 178.545 176.094 0.121 0.000 1.053 297 V CA 2.003 64.364 62.300 0.102 0.000 1.027 297 V CB -0.488 31.377 31.823 0.070 0.000 0.646 297 V HN 0.322 nan 8.190 nan 0.000 0.447 298 L N -1.686 119.622 121.223 0.143 0.000 2.083 298 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 298 L C 2.308 179.301 176.870 0.206 0.000 1.083 298 L CA 2.102 57.031 54.840 0.148 0.000 0.752 298 L CB -0.515 41.637 42.059 0.154 0.000 0.899 298 L HN 0.546 nan 8.230 nan 0.000 0.433 299 W N 1.250 122.609 121.300 0.098 0.000 2.363 299 W HA -0.187 4.472 4.660 -0.000 0.000 0.296 299 W C 2.441 178.995 176.519 0.058 0.000 1.212 299 W CA 1.276 58.702 57.345 0.135 0.000 1.260 299 W CB 0.111 29.648 29.460 0.129 0.000 1.131 299 W HN 0.041 nan 8.180 nan 0.000 0.530 300 E N -0.174 120.103 120.200 0.130 0.000 2.204 300 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 300 E C 2.056 178.554 176.600 -0.171 0.000 0.989 300 E CA 1.516 57.865 56.400 -0.084 0.000 0.824 300 E CB -0.619 29.103 29.700 0.037 0.000 0.756 300 E HN 0.499 nan 8.360 nan 0.000 0.477 301 M N -0.148 119.388 119.600 -0.107 0.000 2.287 301 M HA -0.054 4.426 4.480 -0.000 0.000 0.266 301 M C 1.824 178.010 176.300 -0.189 0.000 1.079 301 M CA 1.262 56.493 55.300 -0.114 0.000 1.146 301 M CB 0.043 32.613 32.600 -0.050 0.000 1.374 301 M HN -0.103 nan 8.290 nan 0.000 0.435 302 K N 0.300 120.554 120.400 -0.243 0.000 2.348 302 K HA 0.030 4.350 4.320 -0.000 0.000 0.194 302 K C 1.805 178.023 176.600 -0.636 0.000 1.052 302 K CA 0.273 56.340 56.287 -0.366 0.000 1.004 302 K CB 0.124 32.453 32.500 -0.287 0.000 0.873 302 K HN 0.249 nan 8.250 nan 0.000 0.523 303 K N 1.447 121.417 120.400 -0.717 0.000 2.044 303 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 303 K C 1.015 177.276 176.600 -0.564 0.000 1.049 303 K CA 2.117 57.900 56.287 -0.839 0.000 0.927 303 K CB -0.209 31.501 32.500 -1.318 0.000 0.713 303 K HN -0.037 nan 8.250 nan 0.000 0.443 304 D N 0.525 120.665 120.400 -0.433 0.000 2.123 304 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 304 D C 2.173 178.325 176.300 -0.246 0.000 0.976 304 D CA 0.936 54.767 54.000 -0.281 0.000 0.831 304 D CB -0.153 40.516 40.800 -0.219 0.000 0.974 304 D HN 0.333 nan 8.370 nan 0.000 0.469 305 R N 0.184 120.521 120.500 -0.271 0.000 2.081 305 R HA -0.092 4.247 4.340 -0.000 0.000 0.235 305 R C 1.440 177.596 176.300 -0.240 0.000 1.131 305 R CA 0.901 56.869 56.100 -0.221 0.000 0.960 305 R CB -0.012 30.165 30.300 -0.206 0.000 0.856 305 R HN 0.030 nan 8.270 nan 0.000 0.436 306 L N 1.235 122.227 121.223 -0.384 0.000 2.607 306 L HA 0.163 4.502 4.340 -0.000 0.000 0.228 306 L C -0.040 176.678 176.870 -0.253 0.000 1.123 306 L CA 0.641 55.253 54.840 -0.380 0.000 0.890 306 L CB 0.241 41.886 42.059 -0.691 0.000 1.103 306 L HN 0.086 nan 8.230 nan 0.000 0.468 307 K N -0.422 119.842 120.400 -0.226 0.000 3.148 307 K HA -0.249 4.070 4.320 -0.000 0.000 0.267 307 K C -0.758 175.860 176.600 0.030 0.000 0.996 307 K CA 0.388 56.620 56.287 -0.091 0.000 0.737 307 K CB -2.129 30.352 32.500 -0.031 0.000 1.308 307 K HN 0.078 nan 8.250 nan 0.000 0.470 308 Y N 0.507 120.721 120.300 -0.143 0.000 2.721 308 Y HA 0.089 4.639 4.550 -0.000 0.000 0.329 308 Y C 1.872 177.709 175.900 -0.105 0.000 1.211 308 Y CA 0.563 58.548 58.100 -0.192 0.000 1.512 308 Y CB 0.429 38.578 38.460 -0.519 0.000 1.249 308 Y HN 0.326 nan 8.280 nan 0.000 0.549 309 G N 4.082 113.006 108.800 0.207 0.000 3.371 309 G HA2 0.230 4.190 3.960 -0.000 0.000 0.248 309 G HA3 0.230 4.190 3.960 -0.000 0.000 0.248 309 G C -0.208 174.848 174.900 0.260 0.000 1.161 309 G CA -0.122 45.099 45.100 0.203 0.000 0.796 309 G HN 0.471 nan 8.290 nan 0.000 0.539 310 F N -1.565 118.513 119.950 0.213 0.000 2.654 310 F HA 0.864 5.391 4.527 -0.000 0.000 0.334 310 F C -0.498 175.404 175.800 0.170 0.000 1.078 310 F CA -1.867 56.200 58.000 0.113 0.000 0.986 310 F CB 1.559 40.540 39.000 -0.031 0.000 1.362 310 F HN -0.326 nan 8.300 nan 0.000 0.498 311 K N 1.353 121.816 120.400 0.105 0.000 2.422 311 K HA 0.472 4.791 4.320 -0.000 0.000 0.251 311 K C -2.960 173.489 176.600 -0.251 0.000 0.933 311 K CA -2.021 54.041 56.287 -0.376 0.000 0.798 311 K CB 2.507 34.716 32.500 -0.484 0.000 1.238 311 K HN 0.361 nan 8.250 nan 0.000 0.428 312 P HA 0.151 nan 4.420 nan 0.000 0.278 312 P C -1.188 176.082 177.300 -0.050 0.000 1.238 312 P CA -0.213 62.775 63.100 -0.186 0.000 0.794 312 P CB 0.485 32.065 31.700 -0.201 0.000 0.955 313 F N 2.858 122.695 119.950 -0.188 0.000 2.579 313 F HA 0.474 5.001 4.527 -0.000 0.000 0.325 313 F C -0.792 174.962 175.800 -0.076 0.000 1.162 313 F CA -1.077 56.850 58.000 -0.123 0.000 0.946 313 F CB 0.927 39.814 39.000 -0.188 0.000 1.211 313 F HN 0.081 nan 8.300 nan 0.000 0.447 314 I N 6.570 126.818 120.570 -0.536 0.000 2.322 314 I HA 0.094 4.263 4.170 -0.000 0.000 0.292 314 I C -0.574 175.336 176.117 -0.345 0.000 1.060 314 I CA -0.196 60.930 61.300 -0.290 0.000 1.309 314 I CB 0.256 38.187 38.000 -0.114 0.000 1.415 314 I HN 0.552 nan 8.210 nan 0.000 0.492 315 W N 6.039 127.257 121.300 -0.138 0.000 2.298 315 W HA 0.409 5.069 4.660 -0.000 0.000 0.358 315 W C -0.285 176.445 176.519 0.351 0.000 1.241 315 W CA -0.540 56.873 57.345 0.115 0.000 1.385 315 W CB 1.198 30.758 29.460 0.166 0.000 1.225 315 W HN 0.313 nan 8.180 nan 0.000 0.654 316 Q N 1.291 121.367 119.800 0.460 0.000 2.375 316 Q HA 0.331 4.670 4.340 -0.000 0.000 0.271 316 Q C -0.794 175.133 176.000 -0.121 0.000 1.074 316 Q CA -1.072 54.849 55.803 0.196 0.000 0.808 316 Q CB 1.857 30.550 28.738 -0.076 0.000 1.327 316 Q HN 0.183 nan 8.270 nan 0.000 0.441 317 V N 1.353 121.025 119.914 -0.403 0.000 2.599 317 V HA 0.256 4.376 4.120 -0.000 0.000 0.300 317 V C 1.420 177.300 176.094 -0.356 0.000 1.034 317 V CA 1.687 63.496 62.300 -0.817 0.000 1.115 317 V CB 0.204 31.387 31.823 -1.065 0.000 0.934 317 V HN 1.076 nan 8.190 nan 0.000 0.485 318 G N 3.505 112.054 108.800 -0.418 0.000 2.175 318 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.244 318 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.244 318 G C 0.526 175.622 174.900 0.327 0.000 0.982 318 G CA -0.115 44.868 45.100 -0.196 0.000 0.641 318 G HN 1.360 nan 8.290 nan 0.000 0.527 319 G N -0.272 108.518 108.800 -0.017 0.000 2.507 319 G HA2 0.524 4.484 3.960 -0.000 0.000 0.271 319 G HA3 0.524 4.484 3.960 -0.000 0.000 0.271 319 G C -0.120 174.927 174.900 0.245 0.000 1.189 319 G CA 0.202 45.225 45.100 -0.128 0.000 0.859 319 G HN 0.474 nan 8.290 nan 0.000 0.542 320 K N -0.139 120.472 120.400 0.351 0.000 2.123 320 K HA 0.551 4.871 4.320 -0.000 0.000 0.259 320 K C -1.667 175.079 176.600 0.243 0.000 0.960 320 K CA -0.719 55.620 56.287 0.086 0.000 0.872 320 K CB 1.147 33.657 32.500 0.016 0.000 1.079 320 K HN 0.303 nan 8.250 nan 0.000 0.440 321 F N 1.679 121.525 119.950 -0.173 0.000 2.529 321 F HA 0.353 4.879 4.527 -0.000 0.000 0.320 321 F C -1.089 174.457 175.800 -0.424 0.000 1.118 321 F CA -0.376 57.355 58.000 -0.449 0.000 0.915 321 F CB 2.166 40.592 39.000 -0.957 0.000 1.161 321 F HN 0.369 nan 8.300 nan 0.000 0.445 322 T N 5.998 119.976 114.554 -0.960 0.000 2.842 322 T HA 0.107 4.457 4.350 -0.000 0.000 0.308 322 T C -0.995 173.160 174.700 -0.910 0.000 1.041 322 T CA -0.323 61.350 62.100 -0.712 0.000 0.964 322 T CB 0.458 69.043 68.868 -0.471 0.000 0.972 322 T HN 0.618 nan 8.240 nan 0.000 0.460 323 W N 6.873 127.626 121.300 -0.911 0.000 2.287 323 W HA 0.284 4.944 4.660 -0.000 0.000 0.313 323 W C -2.417 173.782 176.519 -0.533 0.000 1.267 323 W CA -2.628 54.287 57.345 -0.716 0.000 1.201 323 W CB 1.605 30.500 29.460 -0.943 0.000 1.196 323 W HN 0.445 nan 8.180 nan 0.000 0.536 324 P HA -0.048 nan 4.420 nan 0.000 0.262 324 P C 1.470 178.315 177.300 -0.760 0.000 1.304 324 P CA 0.122 62.373 63.100 -1.414 0.000 0.859 324 P CB 0.198 30.855 31.700 -1.739 0.000 1.310 325 L N 1.114 121.964 121.223 -0.622 0.000 2.013 325 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 325 L C 1.014 177.600 176.870 -0.474 0.000 1.073 325 L CA 2.174 56.732 54.840 -0.471 0.000 0.753 325 L CB -0.929 40.892 42.059 -0.396 0.000 0.890 325 L HN -0.134 nan 8.230 nan 0.000 0.432 326 D N -1.026 118.952 120.400 -0.704 0.000 2.340 326 D HA -0.036 4.604 4.640 -0.000 0.000 0.217 326 D C 1.827 177.841 176.300 -0.477 0.000 1.081 326 D CA 0.494 54.081 54.000 -0.687 0.000 0.842 326 D CB 0.026 40.138 40.800 -1.146 0.000 0.934 326 D HN 0.592 nan 8.370 nan 0.000 0.511 327 K N 0.608 120.819 120.400 -0.314 0.000 2.211 327 K HA -0.124 4.195 4.320 -0.000 0.000 0.204 327 K C 0.449 176.967 176.600 -0.137 0.000 1.047 327 K CA 1.170 57.431 56.287 -0.044 0.000 0.935 327 K CB 0.155 32.671 32.500 0.027 0.000 0.728 327 K HN -0.157 nan 8.250 nan 0.000 0.452 328 D N 0.209 120.486 120.400 -0.205 0.000 2.368 328 D HA 0.047 4.687 4.640 -0.000 0.000 0.218 328 D C 0.475 176.577 176.300 -0.330 0.000 1.112 328 D CA -0.007 53.806 54.000 -0.312 0.000 0.834 328 D CB 0.341 41.032 40.800 -0.182 0.000 0.953 328 D HN 0.230 nan 8.370 nan 0.000 0.505 329 N N 0.117 118.751 118.700 -0.109 0.000 2.354 329 N HA -0.053 4.686 4.740 -0.000 0.000 0.179 329 N C 0.714 176.377 175.510 0.254 0.000 1.021 329 N CA 0.217 53.345 53.050 0.131 0.000 0.887 329 N CB 0.088 38.762 38.487 0.312 0.000 0.974 329 N HN 0.079 nan 8.380 nan 0.000 0.437 330 F N -0.658 119.440 119.950 0.246 0.000 2.578 330 F HA -0.326 4.201 4.527 -0.000 0.000 0.656 330 F C 0.164 175.855 175.800 -0.182 0.000 0.490 330 F CA 1.404 59.421 58.000 0.028 0.000 0.743 330 F CB -0.834 38.147 39.000 -0.031 0.000 1.626 330 F HN 0.030 nan 8.300 nan 0.000 0.260 331 E N -1.172 119.053 120.200 0.042 0.000 2.246 331 E HA 0.381 4.731 4.350 -0.000 0.000 0.266 331 E C -1.285 175.287 176.600 -0.047 0.000 0.880 331 E CA -0.870 55.442 56.400 -0.146 0.000 0.762 331 E CB 2.037 31.747 29.700 0.017 0.000 1.180 331 E HN 0.185 nan 8.360 nan 0.000 0.416 332 Y N 3.177 123.307 120.300 -0.282 0.000 2.304 332 Y HA 0.198 4.748 4.550 -0.000 0.000 0.327 332 Y C -0.658 175.315 175.900 0.122 0.000 1.209 332 Y CA 0.111 58.275 58.100 0.106 0.000 1.299 332 Y CB 0.694 39.348 38.460 0.323 0.000 1.249 332 Y HN 0.494 nan 8.280 nan 0.000 0.519 333 H N 5.344 123.973 119.070 -0.734 0.000 2.679 333 H HA 0.235 4.791 4.556 -0.000 0.000 0.360 333 H C -1.351 173.397 175.328 -0.967 0.000 1.105 333 H CA -0.777 54.901 56.048 -0.618 0.000 1.196 333 H CB 0.810 30.449 29.762 -0.206 0.000 1.636 333 H HN 0.758 nan 8.280 nan 0.000 0.531 334 Y N 3.347 123.382 120.300 -0.442 0.000 2.702 334 Y HA 0.021 4.571 4.550 -0.000 0.000 0.336 334 Y C -1.547 174.439 175.900 0.145 0.000 1.235 334 Y CA -1.078 57.026 58.100 0.006 0.000 1.492 334 Y CB -0.297 38.218 38.460 0.092 0.000 1.308 334 Y HN 0.478 nan 8.280 nan 0.000 0.589 335 P HA -0.018 nan 4.420 nan 0.000 0.258 335 P C 0.283 177.705 177.300 0.204 0.000 1.172 335 P CA 0.493 63.740 63.100 0.245 0.000 0.762 335 P CB 0.508 32.375 31.700 0.278 0.000 0.764 336 R N 2.863 123.453 120.500 0.150 0.000 2.200 336 R HA 0.114 4.453 4.340 -0.000 0.000 0.208 336 R C 1.252 177.592 176.300 0.066 0.000 1.033 336 R CA 0.729 56.891 56.100 0.103 0.000 1.000 336 R CB -0.305 30.016 30.300 0.035 0.000 0.906 336 R HN 0.814 nan 8.270 nan 0.000 0.462 337 G N 0.000 108.844 108.800 0.073 0.000 5.446 337 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 337 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 337 G CA 0.000 45.139 45.100 0.065 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925