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_D DATA FIRST_RESID 1 DATA SEQUENCE MSKVKSITRE SWILSTFPEW GSWLNEEIEQ EQVAPGTFAM WWLGCTGIWL DATA SEQUENCE KSEGGTNVCV DFWCGTGKQS HGXXXXXXXX XXXXXXXXXX XQPNLRTTPF DATA SEQUENCE VLDPFAIRQI DAVLATHDHN DHIDVNVAAA VMQNCADDVP FIGPKTCVDL DATA SEQUENCE WIGWGVPKER CIVVKPGDVV KVKDIEIHAL DAFXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXGMDDRAV NYLFKTPGGS LYHSGDSHYS NYYAKHGNEH QIDVALGSYG DATA SEQUENCE ENPRGITDKM TSADMLRMGE ALNAKVVIPF HHDIWSNFQA DPQEIRVLWE DATA SEQUENCE MKKDRLKYGF KPFIWQVGGK FTWPLDKDNF EYHYPRGFD 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 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 S N 1.625 117.323 115.700 -0.003 0.000 2.726 2 S HA 0.695 5.165 4.470 -0.000 0.000 0.308 2 S C 0.739 175.337 174.600 -0.003 0.000 1.115 2 S CA -0.788 57.409 58.200 -0.003 0.000 0.965 2 S CB 2.645 65.841 63.200 -0.005 0.000 1.145 2 S HN 0.627 nan 8.310 nan 0.000 0.532 3 K N 0.458 120.856 120.400 -0.003 0.000 2.074 3 K HA -0.026 4.294 4.320 -0.000 0.000 0.209 3 K C 1.822 178.419 176.600 -0.005 0.000 1.048 3 K CA 1.559 57.845 56.287 -0.002 0.000 0.926 3 K CB -0.926 31.572 32.500 -0.003 0.000 0.713 3 K HN 0.454 nan 8.250 nan 0.000 0.444 4 V N 1.142 121.051 119.914 -0.009 0.000 2.594 4 V HA -0.233 3.887 4.120 -0.000 0.000 0.253 4 V C 1.974 178.062 176.094 -0.010 0.000 1.069 4 V CA 1.555 63.846 62.300 -0.014 0.000 1.082 4 V CB -0.274 31.539 31.823 -0.017 0.000 0.680 4 V HN 0.264 nan 8.190 nan 0.000 0.469 5 K N 0.047 120.444 120.400 -0.006 0.000 2.168 5 K HA 0.049 4.369 4.320 -0.000 0.000 0.201 5 K C 2.457 179.058 176.600 0.002 0.000 1.049 5 K CA 1.325 57.610 56.287 -0.003 0.000 0.974 5 K CB -0.304 32.194 32.500 -0.003 0.000 0.792 5 K HN 0.618 nan 8.250 nan 0.000 0.463 6 S N 0.994 116.696 115.700 0.004 0.000 2.387 6 S HA 0.000 4.470 4.470 -0.000 0.000 0.226 6 S C 1.268 175.877 174.600 0.016 0.000 1.026 6 S CA 0.133 58.338 58.200 0.008 0.000 0.972 6 S CB -0.472 62.733 63.200 0.008 0.000 0.814 6 S HN 0.108 nan 8.310 nan 0.000 0.477 7 I N 3.396 123.977 120.570 0.018 0.000 2.618 7 I HA 0.161 4.331 4.170 -0.000 0.000 0.284 7 I C 0.691 176.830 176.117 0.037 0.000 1.146 7 I CA 0.020 61.340 61.300 0.034 0.000 1.425 7 I CB 0.738 38.757 38.000 0.031 0.000 1.383 7 I HN 0.407 nan 8.210 nan 0.000 0.562 8 T N 2.440 117.030 114.554 0.061 0.000 2.910 8 T HA 0.367 4.717 4.350 -0.000 0.000 0.287 8 T C 0.891 175.667 174.700 0.128 0.000 1.050 8 T CA -0.923 61.218 62.100 0.068 0.000 1.011 8 T CB 1.708 70.606 68.868 0.051 0.000 1.195 8 T HN 0.560 nan 8.240 nan 0.000 0.540 9 R N 0.754 121.334 120.500 0.135 0.000 2.113 9 R HA -0.171 4.169 4.340 -0.000 0.000 0.244 9 R C 2.174 178.626 176.300 0.253 0.000 1.142 9 R CA 2.321 58.562 56.100 0.235 0.000 0.953 9 R CB -0.314 30.090 30.300 0.173 0.000 0.860 9 R HN 0.832 nan 8.270 nan 0.000 0.438 10 E N 0.229 120.507 120.200 0.131 0.000 2.150 10 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 10 E C 1.813 178.455 176.600 0.069 0.000 0.985 10 E CA 1.474 57.916 56.400 0.070 0.000 0.814 10 E CB -0.371 29.345 29.700 0.027 0.000 0.752 10 E HN 0.473 nan 8.360 nan 0.000 0.466 11 S N 0.315 116.075 115.700 0.100 0.000 2.383 11 S HA -0.145 4.325 4.470 -0.000 0.000 0.227 11 S C 1.811 176.493 174.600 0.137 0.000 1.026 11 S CA 0.753 59.006 58.200 0.089 0.000 0.981 11 S CB -0.813 62.435 63.200 0.080 0.000 0.818 11 S HN 0.518 nan 8.310 nan 0.000 0.472 12 W N 2.518 123.829 121.300 0.018 0.000 2.378 12 W HA 0.145 4.805 4.660 -0.000 0.000 0.313 12 W C 1.760 178.320 176.519 0.069 0.000 1.197 12 W CA 0.814 58.174 57.345 0.025 0.000 1.304 12 W CB -0.659 28.823 29.460 0.038 0.000 1.148 12 W HN 0.226 nan 8.180 nan 0.000 0.494 13 I N 0.734 121.189 120.570 -0.192 0.000 2.163 13 I HA -0.343 3.827 4.170 -0.000 0.000 0.243 13 I C 2.365 178.422 176.117 -0.100 0.000 1.085 13 I CA 1.609 62.745 61.300 -0.272 0.000 1.347 13 I CB -0.794 37.097 38.000 -0.182 0.000 1.044 13 I HN -0.010 nan 8.210 nan 0.000 0.408 14 L N 0.248 121.422 121.223 -0.083 0.000 2.552 14 L HA -0.067 4.273 4.340 -0.000 0.000 0.227 14 L C 2.147 178.967 176.870 -0.083 0.000 1.146 14 L CA 0.779 55.573 54.840 -0.076 0.000 0.858 14 L CB -0.243 41.777 42.059 -0.065 0.000 0.969 14 L HN 0.334 nan 8.230 nan 0.000 0.451 15 S N -4.059 111.578 115.700 -0.105 0.000 2.539 15 S HA 0.077 4.547 4.470 -0.000 0.000 0.221 15 S C 1.390 175.882 174.600 -0.180 0.000 0.987 15 S CA 0.079 58.219 58.200 -0.100 0.000 0.929 15 S CB 0.386 63.560 63.200 -0.042 0.000 0.832 15 S HN 0.186 nan 8.310 nan 0.000 0.492 16 T N 0.832 115.177 114.554 -0.348 0.000 3.026 16 T HA 0.435 4.785 4.350 -0.000 0.000 0.245 16 T C -0.248 174.033 174.700 -0.697 0.000 1.004 16 T CA 0.156 61.883 62.100 -0.620 0.000 1.069 16 T CB -0.051 68.147 68.868 -1.117 0.000 1.005 16 T HN 0.362 nan 8.240 nan 0.000 0.472 17 F N 2.450 122.245 119.950 -0.258 0.000 2.458 17 F HA 0.525 5.052 4.527 -0.000 0.000 0.330 17 F C -2.037 173.656 175.800 -0.178 0.000 1.082 17 F CA -2.642 55.217 58.000 -0.235 0.000 0.995 17 F CB 0.555 39.347 39.000 -0.347 0.000 1.170 17 F HN -0.144 nan 8.300 nan 0.000 0.478 18 P HA 0.142 nan 4.420 nan 0.000 0.272 18 P C -0.093 177.282 177.300 0.125 0.000 1.230 18 P CA -0.154 63.013 63.100 0.111 0.000 0.788 18 P CB 1.070 32.839 31.700 0.115 0.000 0.949 19 E N 0.409 120.728 120.200 0.198 0.000 2.097 19 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 19 E C 1.133 177.893 176.600 0.267 0.000 1.000 19 E CA 1.829 58.332 56.400 0.172 0.000 0.804 19 E CB -0.377 29.484 29.700 0.269 0.000 0.740 19 E HN 0.550 nan 8.360 nan 0.000 0.454 20 W N 0.270 121.565 121.300 -0.008 0.000 3.290 20 W HA 0.361 5.021 4.660 -0.000 0.000 0.287 20 W C 1.459 178.006 176.519 0.046 0.000 1.288 20 W CA 0.700 58.035 57.345 -0.017 0.000 1.725 20 W CB -0.374 29.092 29.460 0.010 0.000 1.103 20 W HN 0.228 nan 8.180 nan 0.000 0.670 21 G N 1.199 110.138 108.800 0.232 0.000 2.622 21 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.307 21 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.307 21 G C 0.990 176.001 174.900 0.184 0.000 1.226 21 G CA 1.702 46.897 45.100 0.157 0.000 0.997 21 G HN 0.553 nan 8.290 nan 0.000 0.551 22 S N -0.513 115.281 115.700 0.156 0.000 2.601 22 S HA 0.215 4.685 4.470 -0.000 0.000 0.244 22 S C 1.309 175.980 174.600 0.118 0.000 1.001 22 S CA 0.736 58.999 58.200 0.106 0.000 0.984 22 S CB -0.040 63.184 63.200 0.041 0.000 0.842 22 S HN 0.872 nan 8.310 nan 0.000 0.474 23 W N 1.695 123.010 121.300 0.024 0.000 2.315 23 W HA -0.177 4.483 4.660 -0.000 0.000 0.323 23 W C 1.369 177.883 176.519 -0.007 0.000 1.233 23 W CA 1.030 58.374 57.345 -0.002 0.000 1.267 23 W CB -0.599 28.841 29.460 -0.033 0.000 1.160 23 W HN 0.508 nan 8.180 nan 0.000 0.474 24 L N 1.919 123.349 121.223 0.345 0.000 2.156 24 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 24 L C 1.986 178.675 176.870 -0.301 0.000 1.095 24 L CA 2.198 57.085 54.840 0.078 0.000 0.770 24 L CB -1.150 41.031 42.059 0.205 0.000 0.914 24 L HN -0.066 nan 8.230 nan 0.000 0.439 25 N N -0.330 118.230 118.700 -0.233 0.000 2.061 25 N HA -0.233 4.507 4.740 -0.000 0.000 0.193 25 N C 1.657 176.951 175.510 -0.361 0.000 1.030 25 N CA 1.958 54.798 53.050 -0.350 0.000 0.856 25 N CB -0.105 38.267 38.487 -0.191 0.000 1.023 25 N HN 0.466 nan 8.380 nan 0.000 0.424 26 E N 0.279 120.311 120.200 -0.279 0.000 2.072 26 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 26 E C 1.819 178.214 176.600 -0.342 0.000 0.985 26 E CA 0.744 56.972 56.400 -0.287 0.000 0.801 26 E CB -0.020 29.514 29.700 -0.277 0.000 0.750 26 E HN 0.424 nan 8.360 nan 0.000 0.452 27 E N 1.019 120.976 120.200 -0.405 0.000 2.038 27 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 27 E C 2.038 178.421 176.600 -0.361 0.000 1.000 27 E CA 1.266 57.464 56.400 -0.335 0.000 0.803 27 E CB -0.080 29.480 29.700 -0.233 0.000 0.750 27 E HN 0.217 nan 8.360 nan 0.000 0.448 28 I N 0.710 120.848 120.570 -0.720 0.000 2.226 28 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 28 I C 2.592 178.434 176.117 -0.459 0.000 1.100 28 I CA 1.281 61.984 61.300 -0.995 0.000 1.374 28 I CB -0.319 36.761 38.000 -1.534 0.000 1.057 28 I HN 0.235 nan 8.210 nan 0.000 0.413 29 E N 0.896 120.865 120.200 -0.385 0.000 2.085 29 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 29 E C 2.033 178.561 176.600 -0.120 0.000 0.994 29 E CA 1.565 57.834 56.400 -0.218 0.000 0.801 29 E CB 0.051 29.627 29.700 -0.207 0.000 0.743 29 E HN 0.615 nan 8.360 nan 0.000 0.453 30 Q N 0.280 120.008 119.800 -0.120 0.000 2.282 30 Q HA 0.057 4.397 4.340 -0.000 0.000 0.206 30 Q C -0.027 175.974 176.000 0.001 0.000 0.878 30 Q CA -0.090 55.677 55.803 -0.060 0.000 0.944 30 Q CB 0.273 28.962 28.738 -0.083 0.000 1.100 30 Q HN -0.044 nan 8.270 nan 0.000 0.509 31 E N 2.726 122.951 120.200 0.042 0.000 2.351 31 E HA -0.032 4.318 4.350 -0.000 0.000 0.266 31 E C -0.702 175.984 176.600 0.144 0.000 1.031 31 E CA 0.196 56.693 56.400 0.161 0.000 0.911 31 E CB 0.546 30.481 29.700 0.391 0.000 0.986 31 E HN 0.090 nan 8.360 nan 0.000 0.446 32 Q N 3.696 123.562 119.800 0.110 0.000 2.377 32 Q HA 0.224 4.564 4.340 -0.000 0.000 0.249 32 Q C -0.764 175.291 176.000 0.092 0.000 1.005 32 Q CA -0.578 55.277 55.803 0.086 0.000 0.912 32 Q CB 1.348 30.118 28.738 0.053 0.000 1.223 32 Q HN 0.328 nan 8.270 nan 0.000 0.459 33 V N 2.568 122.548 119.914 0.109 0.000 2.372 33 V HA 0.244 4.364 4.120 -0.000 0.000 0.261 33 V C 0.675 176.807 176.094 0.064 0.000 1.055 33 V CA -0.579 61.780 62.300 0.099 0.000 0.930 33 V CB 0.431 32.343 31.823 0.148 0.000 1.031 33 V HN 0.790 nan 8.190 nan 0.000 0.479 34 A N 8.419 131.256 122.820 0.029 0.000 2.507 34 A HA 0.427 4.747 4.320 -0.000 0.000 0.235 34 A C -2.151 175.444 177.584 0.019 0.000 1.070 34 A CA -0.795 51.248 52.037 0.011 0.000 0.768 34 A CB -0.337 18.650 19.000 -0.022 0.000 1.011 34 A HN 0.663 nan 8.150 nan 0.000 0.502 35 P HA 0.263 nan 4.420 nan 0.000 0.267 35 P C 0.938 178.244 177.300 0.011 0.000 1.200 35 P CA 1.715 64.830 63.100 0.025 0.000 0.772 35 P CB 0.519 32.229 31.700 0.017 0.000 0.855 36 G N 0.779 109.600 108.800 0.035 0.000 2.155 36 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.257 36 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.257 36 G C 0.222 175.125 174.900 0.005 0.000 0.983 36 G CA 0.512 45.627 45.100 0.025 0.000 0.676 36 G HN 0.892 nan 8.290 nan 0.000 0.528 37 T N -1.902 112.675 114.554 0.039 0.000 2.887 37 T HA 0.836 5.186 4.350 -0.000 0.000 0.292 37 T C -0.511 174.298 174.700 0.182 0.000 1.087 37 T CA -0.393 61.710 62.100 0.005 0.000 1.009 37 T CB 2.665 71.468 68.868 -0.108 0.000 1.203 37 T HN 1.571 nan 8.240 nan 0.000 0.518 38 F N -0.531 119.505 119.950 0.142 0.000 2.588 38 F HA 0.918 5.445 4.527 0.000 0.000 0.310 38 F C -0.828 175.005 175.800 0.055 0.000 1.082 38 F CA -1.507 56.561 58.000 0.114 0.000 0.929 38 F CB 1.237 40.317 39.000 0.133 0.000 1.254 38 F HN 0.907 nan 8.300 nan 0.000 0.455 39 A N 5.083 128.067 122.820 0.274 0.000 2.337 39 A HA 0.906 5.226 4.320 -0.000 0.000 0.329 39 A C -0.717 176.905 177.584 0.063 0.000 1.146 39 A CA -0.793 51.232 52.037 -0.021 0.000 0.800 39 A CB 1.385 20.256 19.000 -0.215 0.000 1.220 39 A HN 1.085 nan 8.150 nan 0.000 0.472 40 M N 0.776 120.316 119.600 -0.101 0.000 2.484 40 M HA 0.703 5.183 4.480 -0.000 0.000 0.289 40 M C -2.076 174.314 176.300 0.149 0.000 1.206 40 M CA -0.501 54.915 55.300 0.193 0.000 0.892 40 M CB 1.957 34.812 32.600 0.425 0.000 1.712 40 M HN 0.655 nan 8.290 nan 0.000 0.462 41 W N 1.885 123.487 121.300 0.503 0.000 2.656 41 W HA 0.345 5.005 4.660 0.000 0.000 0.327 41 W C -1.506 175.081 176.519 0.112 0.000 1.041 41 W CA -0.477 57.057 57.345 0.315 0.000 1.229 41 W CB 1.829 31.392 29.460 0.173 0.000 1.397 41 W HN 0.789 nan 8.180 nan 0.000 0.479 42 W N 4.978 125.970 121.300 -0.514 0.000 2.345 42 W HA 0.314 4.974 4.660 -0.000 0.000 0.308 42 W C 0.012 176.349 176.519 -0.303 0.000 1.273 42 W CA -0.681 56.275 57.345 -0.648 0.000 1.243 42 W CB 0.451 29.067 29.460 -1.406 0.000 1.260 42 W HN 0.323 nan 8.180 nan 0.000 0.509 43 L N 6.538 127.803 121.223 0.069 0.000 2.667 43 L HA 0.387 4.727 4.340 -0.000 0.000 0.232 43 L C 1.070 177.784 176.870 -0.260 0.000 1.138 43 L CA 0.284 55.070 54.840 -0.089 0.000 0.921 43 L CB -0.900 41.194 42.059 0.057 0.000 1.180 43 L HN 0.686 nan 8.230 nan 0.000 0.487 44 G N -1.274 107.166 108.800 -0.601 0.000 2.697 44 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.686 44 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.686 44 G C -0.048 174.685 174.900 -0.278 0.000 1.179 44 G CA -0.743 43.955 45.100 -0.670 0.000 0.765 44 G HN 0.167 nan 8.290 nan 0.000 0.649 45 C N -0.350 118.762 119.300 -0.313 0.000 1.976 45 C HA -0.297 4.163 4.460 -0.000 0.000 0.111 45 C C 2.647 177.474 174.990 -0.271 0.000 0.830 45 C CA 3.586 62.368 59.018 -0.393 0.000 0.873 45 C CB -1.130 26.270 27.740 -0.566 0.000 3.215 45 C HN 2.830 nan 8.230 nan 0.000 1.057 46 T N 0.216 114.493 114.554 -0.462 0.000 3.174 46 T HA 0.486 4.836 4.350 -0.000 0.000 0.269 46 T C 0.450 175.288 174.700 0.230 0.000 1.017 46 T CA 1.047 62.841 62.100 -0.511 0.000 0.899 46 T CB -0.085 68.423 68.868 -0.600 0.000 1.077 46 T HN 1.784 nan 8.240 nan 0.000 0.552 47 G N 2.038 111.008 108.800 0.283 0.000 2.361 47 G HA2 0.523 4.483 3.960 -0.000 0.000 0.260 47 G HA3 0.523 4.483 3.960 -0.000 0.000 0.260 47 G C -0.578 174.607 174.900 0.474 0.000 1.261 47 G CA -0.322 45.012 45.100 0.389 0.000 0.897 47 G HN 0.457 nan 8.290 nan 0.000 0.499 48 I N 2.828 123.640 120.570 0.403 0.000 2.534 48 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 48 I C -0.953 175.297 176.117 0.222 0.000 1.077 48 I CA -1.205 60.321 61.300 0.376 0.000 1.051 48 I CB 1.987 40.242 38.000 0.425 0.000 1.234 48 I HN 0.562 nan 8.210 nan 0.000 0.425 49 W N 7.954 129.332 121.300 0.132 0.000 2.361 49 W HA 0.459 5.119 4.660 -0.000 0.000 0.309 49 W C -1.584 175.058 176.519 0.205 0.000 1.122 49 W CA -0.661 56.737 57.345 0.089 0.000 1.208 49 W CB 1.713 31.209 29.460 0.060 0.000 1.246 49 W HN 0.350 nan 8.180 nan 0.000 0.490 50 L N 6.796 128.005 121.223 -0.024 0.000 2.322 50 L HA 0.469 4.809 4.340 -0.000 0.000 0.281 50 L C -0.804 176.164 176.870 0.163 0.000 1.014 50 L CA -0.372 54.489 54.840 0.035 0.000 0.815 50 L CB 1.536 43.363 42.059 -0.386 0.000 1.247 50 L HN 0.396 nan 8.230 nan 0.000 0.421 51 K N 3.212 123.829 120.400 0.362 0.000 2.502 51 K HA 0.488 4.808 4.320 -0.000 0.000 0.254 51 K C -0.520 176.236 176.600 0.261 0.000 0.947 51 K CA -0.403 56.102 56.287 0.364 0.000 0.834 51 K CB 1.290 34.150 32.500 0.600 0.000 1.112 51 K HN 0.846 nan 8.250 nan 0.000 0.427 52 S N 1.806 117.607 115.700 0.168 0.000 2.634 52 S HA 0.041 4.511 4.470 -0.000 0.000 0.261 52 S C 1.181 175.879 174.600 0.163 0.000 1.271 52 S CA -0.106 58.190 58.200 0.160 0.000 0.985 52 S CB 1.103 64.360 63.200 0.096 0.000 0.968 52 S HN 0.763 nan 8.310 nan 0.000 0.568 53 E N 0.114 120.404 120.200 0.151 0.000 2.268 53 E HA 0.001 4.351 4.350 -0.000 0.000 0.195 53 E C 1.515 178.171 176.600 0.093 0.000 0.995 53 E CA 0.986 57.457 56.400 0.118 0.000 0.836 53 E CB -0.887 28.876 29.700 0.105 0.000 0.763 53 E HN 0.773 nan 8.360 nan 0.000 0.491 54 G N 0.161 109.012 108.800 0.086 0.000 2.920 54 G HA2 0.227 4.187 3.960 -0.000 0.000 0.208 54 G HA3 0.227 4.187 3.960 -0.000 0.000 0.208 54 G C 1.074 176.015 174.900 0.068 0.000 1.159 54 G CA -0.049 45.091 45.100 0.067 0.000 0.784 54 G HN 0.567 nan 8.290 nan 0.000 0.535 55 G N -0.581 108.273 108.800 0.090 0.000 2.143 55 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.249 55 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.249 55 G C 0.393 175.351 174.900 0.097 0.000 0.981 55 G CA 0.309 45.469 45.100 0.099 0.000 0.665 55 G HN 0.615 nan 8.290 nan 0.000 0.528 56 T N 1.788 116.390 114.554 0.080 0.000 2.834 56 T HA 0.376 4.726 4.350 -0.000 0.000 0.298 56 T C 0.245 174.978 174.700 0.056 0.000 0.966 56 T CA -0.001 62.126 62.100 0.046 0.000 1.141 56 T CB 0.757 69.634 68.868 0.015 0.000 0.905 56 T HN 0.316 nan 8.240 nan 0.000 0.535 57 N N 2.691 121.406 118.700 0.025 0.000 2.446 57 N HA 0.443 5.183 4.740 -0.000 0.000 0.265 57 N C -1.132 174.160 175.510 -0.362 0.000 0.975 57 N CA -0.309 52.738 53.050 -0.005 0.000 0.928 57 N CB 2.023 40.675 38.487 0.274 0.000 1.160 57 N HN 0.267 nan 8.380 nan 0.000 0.495 58 V N 1.617 121.174 119.914 -0.596 0.000 2.680 58 V HA 0.374 4.494 4.120 -0.000 0.000 0.309 58 V C -0.447 175.060 176.094 -0.979 0.000 1.052 58 V CA -0.729 61.166 62.300 -0.676 0.000 0.908 58 V CB 2.295 33.826 31.823 -0.487 0.000 1.001 58 V HN 0.715 nan 8.190 nan 0.000 0.431 59 C N 5.886 124.700 119.300 -0.810 0.000 2.344 59 C HA 0.775 5.235 4.460 -0.000 0.000 0.326 59 C C -0.562 174.253 174.990 -0.290 0.000 1.201 59 C CA -0.320 58.301 59.018 -0.662 0.000 1.410 59 C CB 0.157 27.454 27.740 -0.739 0.000 2.070 59 C HN 0.694 nan 8.230 nan 0.000 0.445 60 V N 5.346 125.158 119.914 -0.169 0.000 2.459 60 V HA 0.492 4.612 4.120 -0.000 0.000 0.295 60 V C 0.078 176.244 176.094 0.121 0.000 1.029 60 V CA -0.272 61.990 62.300 -0.062 0.000 0.874 60 V CB 1.538 33.255 31.823 -0.177 0.000 0.985 60 V HN 0.914 nan 8.190 nan 0.000 0.438 61 D N 1.659 122.166 120.400 0.178 0.000 2.737 61 D HA -0.232 4.408 4.640 -0.000 0.000 0.233 61 D C -0.428 176.067 176.300 0.324 0.000 1.155 61 D CA 0.891 55.043 54.000 0.253 0.000 0.667 61 D CB -0.885 40.082 40.800 0.279 0.000 1.060 61 D HN 0.496 nan 8.370 nan 0.000 0.427 62 F N 0.864 120.913 119.950 0.165 0.000 2.466 62 F HA 0.389 4.916 4.527 -0.000 0.000 0.363 62 F C -0.136 175.793 175.800 0.214 0.000 1.109 62 F CA -1.208 56.887 58.000 0.158 0.000 1.161 62 F CB 0.257 39.338 39.000 0.134 0.000 1.117 62 F HN 0.084 nan 8.300 nan 0.000 0.539 63 W N 7.472 128.627 121.300 -0.241 0.000 2.600 63 W HA 0.469 5.129 4.660 -0.000 0.000 0.325 63 W C -1.268 174.997 176.519 -0.424 0.000 1.034 63 W CA -1.318 55.836 57.345 -0.319 0.000 1.226 63 W CB 1.543 30.865 29.460 -0.230 0.000 1.379 63 W HN 0.479 nan 8.180 nan 0.000 0.466 64 C N 5.586 124.331 119.300 -0.926 0.000 2.849 64 C HA 0.508 4.968 4.460 -0.000 0.000 0.271 64 C C 1.138 175.731 174.990 -0.661 0.000 1.519 64 C CA -0.053 58.592 59.018 -0.622 0.000 1.783 64 C CB -1.073 26.437 27.740 -0.383 0.000 2.869 64 C HN 0.808 nan 8.230 nan 0.000 0.527 65 G N 0.354 108.232 108.800 -1.537 0.000 2.543 65 G HA2 0.560 4.520 3.960 -0.000 0.000 0.290 65 G HA3 0.560 4.520 3.960 -0.000 0.000 0.290 65 G C -0.370 174.075 174.900 -0.759 0.000 1.310 65 G CA 0.192 44.782 45.100 -0.851 0.000 1.025 65 G HN 0.262 nan 8.290 nan 0.000 0.502 66 T N -2.644 111.849 114.554 -0.100 0.000 2.831 66 T HA 0.642 4.992 4.350 -0.000 0.000 0.287 66 T C 0.887 175.888 174.700 0.501 0.000 1.070 66 T CA 0.396 62.583 62.100 0.146 0.000 1.010 66 T CB 1.186 70.103 68.868 0.081 0.000 1.264 66 T HN 0.790 nan 8.240 nan 0.000 0.532 67 G N 0.963 110.109 108.800 0.578 0.000 2.783 67 G HA2 0.385 4.345 3.960 -0.000 0.000 0.182 67 G HA3 0.385 4.345 3.960 -0.000 0.000 0.182 67 G C -0.464 174.560 174.900 0.207 0.000 1.516 67 G CA -0.357 45.042 45.100 0.498 0.000 1.079 67 G HN 0.663 nan 8.290 nan 0.000 0.573 68 K N 0.411 120.871 120.400 0.100 0.000 2.401 68 K HA 0.113 4.433 4.320 -0.000 0.000 0.278 68 K C 0.704 177.319 176.600 0.025 0.000 1.018 68 K CA 0.365 56.665 56.287 0.021 0.000 0.981 68 K CB 1.413 33.881 32.500 -0.054 0.000 0.933 68 K HN 0.509 nan 8.250 nan 0.000 0.477 69 Q N -0.005 119.798 119.800 0.005 0.000 2.214 69 Q HA 0.109 4.449 4.340 -0.000 0.000 0.229 69 Q C -0.025 175.973 176.000 -0.004 0.000 0.835 69 Q CA -0.086 55.720 55.803 0.005 0.000 0.953 69 Q CB 1.153 29.893 28.738 0.003 0.000 1.131 69 Q HN 0.548 nan 8.270 nan 0.000 0.501 70 S N -1.937 113.744 115.700 -0.031 0.000 2.587 70 S HA 0.258 4.728 4.470 -0.000 0.000 0.269 70 S C -0.767 173.791 174.600 -0.070 0.000 1.154 70 S CA -0.575 57.619 58.200 -0.010 0.000 0.824 70 S CB 0.705 63.924 63.200 0.032 0.000 1.118 70 S HN 0.245 nan 8.310 nan 0.000 0.462 71 H N 0.934 120.016 119.070 0.020 0.000 2.535 71 H HA 0.273 4.829 4.556 -0.000 0.000 0.273 71 H C 1.488 176.823 175.328 0.012 0.000 0.983 71 H CA 1.016 57.074 56.048 0.016 0.000 1.238 71 H CB -0.068 29.703 29.762 0.015 0.000 1.412 71 H HN 0.586 nan 8.280 nan 0.000 0.562 93 P HA 0.141 nan 4.420 nan 0.000 0.209 93 P C -0.917 176.354 177.300 -0.047 0.000 1.843 93 P CA -0.305 62.762 63.100 -0.055 0.000 0.985 93 P CB -0.510 31.178 31.700 -0.020 0.000 1.904 94 N N 2.469 121.095 118.700 -0.124 0.000 2.415 94 N HA 0.104 4.844 4.740 -0.000 0.000 0.250 94 N C -0.762 174.777 175.510 0.048 0.000 1.127 94 N CA -0.144 52.797 53.050 -0.182 0.000 0.945 94 N CB 0.783 38.801 38.487 -0.781 0.000 1.196 94 N HN 0.199 nan 8.380 nan 0.000 0.499 95 L N 1.498 122.887 121.223 0.277 0.000 2.313 95 L HA 0.409 4.749 4.340 -0.000 0.000 0.283 95 L C 0.870 178.030 176.870 0.482 0.000 1.013 95 L CA -0.961 54.073 54.840 0.324 0.000 0.816 95 L CB 1.757 43.924 42.059 0.180 0.000 1.236 95 L HN 0.419 nan 8.230 nan 0.000 0.419 96 R N 1.114 121.887 120.500 0.456 0.000 2.449 96 R HA 0.071 4.411 4.340 -0.000 0.000 0.296 96 R C 0.579 176.937 176.300 0.097 0.000 1.047 96 R CA 0.472 56.694 56.100 0.203 0.000 1.018 96 R CB 0.586 30.941 30.300 0.093 0.000 0.962 96 R HN 0.791 nan 8.270 nan 0.000 0.428 97 T N -0.621 113.947 114.554 0.023 0.000 3.054 97 T HA 0.120 4.470 4.350 -0.000 0.000 0.255 97 T C 0.130 174.791 174.700 -0.064 0.000 1.035 97 T CA -0.255 61.858 62.100 0.022 0.000 0.941 97 T CB 0.482 69.391 68.868 0.069 0.000 1.026 97 T HN 0.420 nan 8.240 nan 0.000 0.533 98 T N 5.115 119.565 114.554 -0.174 0.000 2.771 98 T HA 0.514 4.864 4.350 -0.000 0.000 0.281 98 T C -2.538 171.990 174.700 -0.287 0.000 0.982 98 T CA -1.272 60.657 62.100 -0.285 0.000 0.978 98 T CB 1.932 70.527 68.868 -0.455 0.000 0.930 98 T HN 0.139 nan 8.240 nan 0.000 0.447 99 P HA 0.309 nan 4.420 nan 0.000 0.277 99 P C -0.862 176.268 177.300 -0.284 0.000 1.276 99 P CA -0.613 62.435 63.100 -0.086 0.000 0.788 99 P CB 0.576 32.274 31.700 -0.005 0.000 1.114 100 F N -0.226 119.599 119.950 -0.208 0.000 2.350 100 F HA 0.104 4.631 4.527 -0.000 0.000 0.365 100 F C 1.463 177.055 175.800 -0.345 0.000 1.122 100 F CA -0.341 57.520 58.000 -0.231 0.000 1.139 100 F CB 0.479 39.407 39.000 -0.119 0.000 1.220 100 F HN 0.001 nan 8.300 nan 0.000 0.499 101 V N 1.350 120.975 119.914 -0.482 0.000 3.506 101 V HA 0.236 4.356 4.120 -0.000 0.000 0.263 101 V C -0.045 175.927 176.094 -0.204 0.000 1.203 101 V CA 0.376 62.151 62.300 -0.875 0.000 1.133 101 V CB -0.057 30.943 31.823 -1.372 0.000 0.802 101 V HN 0.479 nan 8.190 nan 0.000 0.459 102 L N 1.235 122.447 121.223 -0.018 0.000 2.439 102 L HA 0.639 4.979 4.340 -0.000 0.000 0.270 102 L C -1.107 175.915 176.870 0.253 0.000 0.972 102 L CA -0.281 54.598 54.840 0.065 0.000 0.836 102 L CB 1.832 43.814 42.059 -0.128 0.000 1.255 102 L HN 0.092 nan 8.230 nan 0.000 0.404 103 D N 6.592 127.106 120.400 0.191 0.000 2.339 103 D HA 0.225 4.865 4.640 -0.000 0.000 0.256 103 D C -1.753 174.691 176.300 0.239 0.000 1.214 103 D CA -1.756 52.379 54.000 0.225 0.000 0.877 103 D CB 1.851 42.756 40.800 0.174 0.000 1.111 103 D HN 0.364 nan 8.370 nan 0.000 0.478 104 P HA -0.113 nan 4.420 nan 0.000 0.218 104 P C 1.159 178.423 177.300 -0.061 0.000 1.149 104 P CA 0.801 64.004 63.100 0.172 0.000 0.817 104 P CB -0.009 31.633 31.700 -0.097 0.000 0.785 105 F N -0.139 119.864 119.950 0.088 0.000 2.811 105 F HA 0.214 4.741 4.527 -0.000 0.000 0.301 105 F C 2.286 178.107 175.800 0.035 0.000 1.151 105 F CA 0.477 58.507 58.000 0.049 0.000 1.412 105 F CB -0.601 38.408 39.000 0.014 0.000 1.113 105 F HN -0.047 nan 8.300 nan 0.000 0.579 106 A N -0.249 122.667 122.820 0.159 0.000 2.303 106 A HA 0.287 4.607 4.320 -0.000 0.000 0.217 106 A C 0.866 178.458 177.584 0.013 0.000 1.205 106 A CA -0.237 51.845 52.037 0.074 0.000 0.875 106 A CB -0.483 18.546 19.000 0.050 0.000 0.910 106 A HN 0.190 nan 8.150 nan 0.000 0.501 107 I N 0.574 121.159 120.570 0.025 0.000 2.618 107 I HA 0.067 4.237 4.170 -0.000 0.000 0.284 107 I C 1.388 177.529 176.117 0.040 0.000 1.146 107 I CA -0.144 61.169 61.300 0.022 0.000 1.425 107 I CB 0.636 38.714 38.000 0.130 0.000 1.383 107 I HN 0.247 nan 8.210 nan 0.000 0.562 108 R N 3.379 123.897 120.500 0.031 0.000 3.275 108 R HA 0.151 4.491 4.340 -0.000 0.000 0.154 108 R C -0.088 176.242 176.300 0.049 0.000 0.843 108 R CA 0.097 56.216 56.100 0.031 0.000 1.027 108 R CB -0.260 30.045 30.300 0.007 0.000 1.423 108 R HN 0.496 nan 8.270 nan 0.000 0.530 109 Q N 1.581 121.413 119.800 0.055 0.000 2.344 109 Q HA 0.458 4.798 4.340 -0.000 0.000 0.253 109 Q C -0.497 175.607 176.000 0.172 0.000 1.050 109 Q CA 0.410 56.261 55.803 0.079 0.000 0.912 109 Q CB 0.984 29.759 28.738 0.060 0.000 1.258 109 Q HN 0.266 nan 8.270 nan 0.000 0.443 110 I N 0.753 121.376 120.570 0.088 0.000 2.827 110 I HA 0.295 4.465 4.170 -0.000 0.000 0.298 110 I C -0.886 175.176 176.117 -0.092 0.000 1.235 110 I CA -0.345 60.960 61.300 0.008 0.000 1.021 110 I CB 2.270 40.246 38.000 -0.040 0.000 1.259 110 I HN 0.480 nan 8.210 nan 0.000 0.427 111 D N 5.583 125.887 120.400 -0.161 0.000 2.479 111 D HA 0.391 5.031 4.640 -0.000 0.000 0.221 111 D C -0.160 176.016 176.300 -0.207 0.000 1.104 111 D CA 0.330 54.242 54.000 -0.147 0.000 0.849 111 D CB 1.511 42.251 40.800 -0.101 0.000 1.072 111 D HN 0.499 nan 8.370 nan 0.000 0.502 112 A N 0.321 122.962 122.820 -0.298 0.000 2.594 112 A HA 0.537 4.857 4.320 -0.000 0.000 0.296 112 A C -1.563 175.755 177.584 -0.444 0.000 1.061 112 A CA -0.530 51.303 52.037 -0.341 0.000 0.689 112 A CB 1.577 20.425 19.000 -0.253 0.000 1.280 112 A HN -0.119 nan 8.150 nan 0.000 0.406 113 V N 2.391 121.989 119.914 -0.527 0.000 2.407 113 V HA 0.548 4.668 4.120 -0.000 0.000 0.291 113 V C -0.782 175.154 176.094 -0.264 0.000 1.018 113 V CA -0.241 61.758 62.300 -0.501 0.000 0.842 113 V CB 0.907 32.194 31.823 -0.892 0.000 0.996 113 V HN 0.728 nan 8.190 nan 0.000 0.426 114 L N 3.848 125.019 121.223 -0.087 0.000 2.330 114 L HA 0.977 5.317 4.340 -0.000 0.000 0.271 114 L C 0.187 177.239 176.870 0.302 0.000 1.013 114 L CA -0.257 54.618 54.840 0.058 0.000 0.816 114 L CB 2.015 43.923 42.059 -0.252 0.000 1.287 114 L HN 0.748 nan 8.230 nan 0.000 0.435 115 A N -0.552 122.531 122.820 0.439 0.000 2.422 115 A HA 0.588 4.908 4.320 -0.000 0.000 0.302 115 A C 0.393 178.175 177.584 0.330 0.000 1.041 115 A CA 0.188 52.420 52.037 0.324 0.000 0.708 115 A CB 1.322 20.420 19.000 0.164 0.000 1.257 115 A HN 0.828 nan 8.150 nan 0.000 0.414 116 T N -0.543 114.121 114.554 0.183 0.000 2.852 116 T HA 0.238 4.588 4.350 -0.000 0.000 0.256 116 T C 0.687 175.392 174.700 0.008 0.000 1.038 116 T CA 1.661 63.800 62.100 0.066 0.000 1.141 116 T CB -0.613 68.329 68.868 0.124 0.000 0.869 116 T HN 1.187 nan 8.240 nan 0.000 0.439 117 H N -1.011 117.981 119.070 -0.129 0.000 2.960 117 H HA 0.551 5.107 4.556 -0.000 0.000 0.323 117 H C -0.437 174.839 175.328 -0.088 0.000 1.326 117 H CA -0.494 55.460 56.048 -0.157 0.000 1.124 117 H CB 0.468 30.086 29.762 -0.240 0.000 1.853 117 H HN 0.017 nan 8.280 nan 0.000 0.536 118 D N -0.714 119.726 120.400 0.066 0.000 2.328 118 D HA -0.019 4.621 4.640 -0.000 0.000 0.226 118 D C -0.346 176.020 176.300 0.110 0.000 1.066 118 D CA -0.140 53.853 54.000 -0.011 0.000 0.861 118 D CB -0.352 40.401 40.800 -0.079 0.000 0.912 118 D HN 0.427 nan 8.370 nan 0.000 0.521 119 H N 1.313 120.410 119.070 0.045 0.000 2.897 119 H HA 0.002 4.558 4.556 -0.000 0.000 0.347 119 H C 1.382 176.747 175.328 0.062 0.000 1.068 119 H CA 0.325 56.439 56.048 0.110 0.000 1.426 119 H CB 0.705 30.629 29.762 0.270 0.000 1.410 119 H HN 0.042 nan 8.280 nan 0.000 0.597 120 N N 1.829 120.587 118.700 0.097 0.000 2.064 120 N HA -0.264 4.476 4.740 -0.000 0.000 0.200 120 N C 0.532 175.931 175.510 -0.185 0.000 1.028 120 N CA 2.201 55.276 53.050 0.043 0.000 0.880 120 N CB -0.144 38.373 38.487 0.050 0.000 1.062 120 N HN 0.828 nan 8.380 nan 0.000 0.454 121 D N -2.281 117.817 120.400 -0.504 0.000 2.413 121 D HA 0.005 4.645 4.640 -0.000 0.000 0.237 121 D C 0.487 176.072 176.300 -1.192 0.000 1.171 121 D CA 0.347 53.375 54.000 -1.620 0.000 0.839 121 D CB -0.281 39.516 40.800 -1.672 0.000 0.950 121 D HN 0.510 nan 8.370 nan 0.000 0.499 122 H N -0.750 118.075 119.070 -0.408 0.000 3.400 122 H HA 0.336 4.892 4.556 -0.000 0.000 0.251 122 H C -0.043 175.288 175.328 0.005 0.000 1.040 122 H CA -0.264 55.660 56.048 -0.208 0.000 1.175 122 H CB 1.644 31.175 29.762 -0.385 0.000 1.487 122 H HN 0.209 nan 8.280 nan 0.000 0.505 123 I N 1.391 122.071 120.570 0.185 0.000 2.608 123 I HA 0.284 4.454 4.170 -0.000 0.000 0.295 123 I C -1.555 174.836 176.117 0.456 0.000 1.049 123 I CA -0.691 60.792 61.300 0.305 0.000 1.063 123 I CB 2.746 40.819 38.000 0.122 0.000 1.248 123 I HN -0.083 nan 8.210 nan 0.000 0.424 124 D N 4.399 125.070 120.400 0.451 0.000 2.896 124 D HA 0.202 4.842 4.640 -0.000 0.000 0.241 124 D C 0.182 176.386 176.300 -0.159 0.000 1.188 124 D CA -0.441 53.663 54.000 0.173 0.000 0.879 124 D CB 2.597 43.435 40.800 0.064 0.000 1.553 124 D HN 0.264 nan 8.370 nan 0.000 0.515 125 V N 4.370 123.810 119.914 -0.790 0.000 2.427 125 V HA -0.132 3.988 4.120 -0.000 0.000 0.248 125 V C 1.352 177.187 176.094 -0.432 0.000 1.051 125 V CA 1.687 63.298 62.300 -1.149 0.000 1.048 125 V CB -0.409 30.475 31.823 -1.565 0.000 0.666 125 V HN 0.573 nan 8.190 nan 0.000 0.456 126 N N 0.082 118.601 118.700 -0.302 0.000 2.142 126 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 126 N C 1.785 177.117 175.510 -0.297 0.000 1.023 126 N CA 1.713 54.647 53.050 -0.192 0.000 0.852 126 N CB -0.337 38.073 38.487 -0.129 0.000 0.998 126 N HN 0.444 nan 8.380 nan 0.000 0.424 127 V N 2.097 121.873 119.914 -0.230 0.000 2.295 127 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 127 V C 2.636 178.742 176.094 0.021 0.000 1.049 127 V CA 1.849 64.070 62.300 -0.131 0.000 1.024 127 V CB -1.014 30.791 31.823 -0.029 0.000 0.648 127 V HN 0.274 nan 8.190 nan 0.000 0.447 128 A N 0.135 123.051 122.820 0.161 0.000 1.883 128 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 128 A C 2.449 180.107 177.584 0.123 0.000 1.186 128 A CA 2.399 54.609 52.037 0.288 0.000 0.624 128 A CB -0.937 18.287 19.000 0.373 0.000 0.822 128 A HN 0.598 nan 8.150 nan 0.000 0.444 129 A N -0.249 122.573 122.820 0.003 0.000 1.908 129 A HA 0.107 4.427 4.320 -0.000 0.000 0.218 129 A C 2.528 180.108 177.584 -0.007 0.000 1.181 129 A CA 2.370 54.416 52.037 0.014 0.000 0.627 129 A CB -1.071 17.952 19.000 0.038 0.000 0.818 129 A HN 1.111 nan 8.150 nan 0.000 0.445 130 A N -0.638 122.036 122.820 -0.242 0.000 1.877 130 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 130 A C 2.228 179.770 177.584 -0.070 0.000 1.186 130 A CA 1.799 53.626 52.037 -0.351 0.000 0.620 130 A CB -1.016 17.451 19.000 -0.890 0.000 0.822 130 A HN 0.431 nan 8.150 nan 0.000 0.443 131 V N -0.012 119.895 119.914 -0.011 0.000 2.407 131 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 131 V C 2.612 178.762 176.094 0.093 0.000 1.055 131 V CA 1.941 64.269 62.300 0.047 0.000 1.049 131 V CB -0.675 31.171 31.823 0.038 0.000 0.662 131 V HN 0.496 nan 8.190 nan 0.000 0.455 132 M N -0.857 118.822 119.600 0.132 0.000 2.319 132 M HA -0.116 4.364 4.480 -0.000 0.000 0.265 132 M C 2.086 178.434 176.300 0.079 0.000 1.068 132 M CA 1.554 56.921 55.300 0.112 0.000 1.118 132 M CB -0.865 31.788 32.600 0.088 0.000 1.395 132 M HN 0.455 nan 8.290 nan 0.000 0.435 133 Q N -0.681 119.168 119.800 0.081 0.000 2.226 133 Q HA 0.015 4.355 4.340 -0.000 0.000 0.199 133 Q C 1.464 177.510 176.000 0.076 0.000 0.945 133 Q CA 0.767 56.622 55.803 0.086 0.000 0.861 133 Q CB 0.292 29.105 28.738 0.125 0.000 0.953 133 Q HN 0.453 nan 8.270 nan 0.000 0.490 134 N N -0.957 117.789 118.700 0.076 0.000 2.368 134 N HA 0.075 4.815 4.740 -0.000 0.000 0.178 134 N C 0.012 175.550 175.510 0.045 0.000 1.076 134 N CA 0.261 53.351 53.050 0.066 0.000 0.889 134 N CB 0.544 39.081 38.487 0.083 0.000 1.040 134 N HN 0.109 nan 8.380 nan 0.000 0.463 135 C N 0.651 119.974 119.300 0.039 0.000 2.423 135 C HA 0.819 5.279 4.460 -0.000 0.000 0.378 135 C C 0.997 175.999 174.990 0.019 0.000 1.244 135 C CA -1.465 57.567 59.018 0.023 0.000 1.978 135 C CB 0.891 28.635 27.740 0.008 0.000 2.252 135 C HN 0.362 nan 8.230 nan 0.000 0.526 136 A N 0.949 123.773 122.820 0.006 0.000 2.425 136 A HA 0.285 4.605 4.320 -0.000 0.000 0.242 136 A C 0.887 178.475 177.584 0.007 0.000 1.077 136 A CA 0.323 52.363 52.037 0.005 0.000 0.781 136 A CB 0.067 19.065 19.000 -0.004 0.000 1.020 136 A HN 0.972 nan 8.150 nan 0.000 0.494 137 D N -0.114 120.293 120.400 0.013 0.000 2.349 137 D HA -0.076 4.564 4.640 -0.000 0.000 0.224 137 D C 0.380 176.688 176.300 0.013 0.000 1.029 137 D CA 0.866 54.878 54.000 0.021 0.000 0.879 137 D CB 0.082 40.895 40.800 0.021 0.000 0.906 137 D HN 0.551 nan 8.370 nan 0.000 0.528 138 D N 0.413 120.811 120.400 -0.004 0.000 2.388 138 D HA -0.008 4.632 4.640 -0.000 0.000 0.221 138 D C -0.080 176.195 176.300 -0.042 0.000 1.133 138 D CA -0.482 53.509 54.000 -0.015 0.000 0.831 138 D CB -0.135 40.657 40.800 -0.015 0.000 0.962 138 D HN 0.016 nan 8.370 nan 0.000 0.502 139 V N 2.939 122.817 119.914 -0.059 0.000 2.427 139 V HA 0.255 4.375 4.120 -0.000 0.000 0.268 139 V C -1.995 174.002 176.094 -0.161 0.000 1.046 139 V CA -1.144 61.072 62.300 -0.141 0.000 0.970 139 V CB 1.014 32.719 31.823 -0.197 0.000 1.001 139 V HN 0.139 nan 8.190 nan 0.000 0.476 140 P HA 0.381 nan 4.420 nan 0.000 0.288 140 P C -1.041 176.068 177.300 -0.319 0.000 1.267 140 P CA -0.522 62.496 63.100 -0.137 0.000 0.815 140 P CB 0.761 32.404 31.700 -0.095 0.000 0.989 141 F N 2.380 122.126 119.950 -0.339 0.000 2.371 141 F HA 0.403 4.930 4.527 0.000 0.000 0.363 141 F C 0.695 176.301 175.800 -0.324 0.000 1.122 141 F CA -0.295 57.325 58.000 -0.635 0.000 1.129 141 F CB 0.485 38.755 39.000 -1.217 0.000 1.173 141 F HN 0.050 nan 8.300 nan 0.000 0.489 142 I N 3.012 123.573 120.570 -0.013 0.000 2.378 142 I HA 0.821 4.991 4.170 -0.000 0.000 0.291 142 I C 0.333 176.732 176.117 0.469 0.000 0.992 142 I CA -0.331 61.080 61.300 0.185 0.000 1.154 142 I CB 1.571 39.585 38.000 0.024 0.000 1.315 142 I HN 0.689 nan 8.210 nan 0.000 0.448 143 G N 5.998 115.082 108.800 0.472 0.000 2.356 143 G HA2 0.409 4.369 3.960 -0.000 0.000 0.294 143 G HA3 0.409 4.369 3.960 -0.000 0.000 0.294 143 G C -3.312 171.699 174.900 0.185 0.000 1.423 143 G CA -0.807 44.522 45.100 0.382 0.000 0.806 143 G HN 0.263 nan 8.290 nan 0.000 0.527 144 P HA 0.078 nan 4.420 nan 0.000 0.271 144 P C 0.777 178.063 177.300 -0.023 0.000 1.233 144 P CA -0.150 62.944 63.100 -0.011 0.000 0.789 144 P CB 1.263 32.926 31.700 -0.061 0.000 0.951 145 K N 0.685 121.069 120.400 -0.028 0.000 2.052 145 K HA -0.242 4.078 4.320 -0.000 0.000 0.215 145 K C 1.915 178.469 176.600 -0.076 0.000 1.053 145 K CA 2.592 58.859 56.287 -0.033 0.000 0.934 145 K CB -0.831 31.646 32.500 -0.037 0.000 0.717 145 K HN 0.424 nan 8.250 nan 0.000 0.450 146 T N -0.093 114.401 114.554 -0.100 0.000 2.803 146 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 146 T C 1.949 176.504 174.700 -0.242 0.000 1.052 146 T CA 1.651 63.667 62.100 -0.140 0.000 1.136 146 T CB -0.285 68.519 68.868 -0.107 0.000 0.864 146 T HN 0.464 nan 8.240 nan 0.000 0.467 147 C N 0.359 119.482 119.300 -0.296 0.000 2.467 147 C HA 0.139 4.599 4.460 -0.000 0.000 0.279 147 C C 2.742 177.348 174.990 -0.640 0.000 1.347 147 C CA 0.110 58.761 59.018 -0.612 0.000 1.748 147 C CB -0.925 26.397 27.740 -0.697 0.000 1.977 147 C HN 0.439 nan 8.230 nan 0.000 0.501 148 V N 1.437 121.248 119.914 -0.172 0.000 2.358 148 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 148 V C 2.067 178.144 176.094 -0.030 0.000 1.047 148 V CA 2.145 64.518 62.300 0.122 0.000 1.035 148 V CB -0.706 31.213 31.823 0.160 0.000 0.658 148 V HN 0.449 nan 8.190 nan 0.000 0.452 149 D N -0.025 120.300 120.400 -0.125 0.000 2.149 149 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 149 D C 1.904 178.040 176.300 -0.274 0.000 0.990 149 D CA 1.096 55.003 54.000 -0.156 0.000 0.839 149 D CB -0.223 40.490 40.800 -0.145 0.000 0.948 149 D HN 0.290 nan 8.370 nan 0.000 0.460 150 L N -0.247 120.707 121.223 -0.447 0.000 2.109 150 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 150 L C 1.909 178.155 176.870 -1.041 0.000 1.086 150 L CA 1.115 55.478 54.840 -0.795 0.000 0.760 150 L CB -0.512 41.005 42.059 -0.902 0.000 0.910 150 L HN 0.105 nan 8.230 nan 0.000 0.437 151 W N -0.131 120.797 121.300 -0.622 0.000 2.379 151 W HA -0.097 4.563 4.660 -0.000 0.000 0.307 151 W C 2.529 178.878 176.519 -0.284 0.000 1.200 151 W CA 0.998 58.097 57.345 -0.411 0.000 1.297 151 W CB -0.871 28.418 29.460 -0.284 0.000 1.140 151 W HN 0.128 nan 8.180 nan 0.000 0.507 152 I N 0.307 120.875 120.570 -0.003 0.000 2.208 152 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 152 I C 2.663 178.757 176.117 -0.039 0.000 1.097 152 I CA 1.753 63.039 61.300 -0.025 0.000 1.363 152 I CB -1.195 36.790 38.000 -0.026 0.000 1.051 152 I HN -0.056 nan 8.210 nan 0.000 0.413 153 G N 0.146 108.868 108.800 -0.129 0.000 2.450 153 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 153 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 153 G C 1.191 176.123 174.900 0.054 0.000 1.130 153 G CA 0.332 45.370 45.100 -0.104 0.000 0.760 153 G HN 0.355 nan 8.290 nan 0.000 0.557 154 W N -0.026 121.291 121.300 0.029 0.000 2.800 154 W HA 0.337 4.997 4.660 -0.000 0.000 0.249 154 W C 1.786 178.309 176.519 0.007 0.000 1.294 154 W CA 0.482 57.844 57.345 0.029 0.000 1.402 154 W CB -0.466 29.032 29.460 0.062 0.000 1.126 154 W HN 0.426 nan 8.180 nan 0.000 0.652 155 G N -0.782 108.126 108.800 0.179 0.000 2.183 155 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.168 155 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.168 155 G C -0.303 174.610 174.900 0.021 0.000 1.008 155 G CA -0.328 44.824 45.100 0.086 0.000 0.677 155 G HN -0.059 nan 8.290 nan 0.000 0.498 156 V N 2.350 122.250 119.914 -0.024 0.000 2.470 156 V HA 0.323 4.443 4.120 -0.000 0.000 0.276 156 V C -1.312 174.719 176.094 -0.104 0.000 1.040 156 V CA -1.070 61.123 62.300 -0.178 0.000 1.008 156 V CB 0.898 32.422 31.823 -0.499 0.000 0.990 156 V HN 0.148 nan 8.190 nan 0.000 0.477 157 P HA 0.030 nan 4.420 nan 0.000 0.265 157 P C 0.842 178.127 177.300 -0.026 0.000 1.187 157 P CA 0.067 63.148 63.100 -0.030 0.000 0.766 157 P CB 0.640 32.333 31.700 -0.013 0.000 0.820 158 K N 2.527 122.922 120.400 -0.009 0.000 2.020 158 K HA -0.234 4.086 4.320 -0.000 0.000 0.212 158 K C 1.359 177.965 176.600 0.010 0.000 1.050 158 K CA 1.794 58.083 56.287 0.003 0.000 0.929 158 K CB -0.117 32.385 32.500 0.004 0.000 0.714 158 K HN 0.495 nan 8.250 nan 0.000 0.443 159 E N -0.303 119.902 120.200 0.008 0.000 2.463 159 E HA -0.144 4.206 4.350 -0.000 0.000 0.201 159 E C 1.354 177.965 176.600 0.018 0.000 1.045 159 E CA 0.498 56.906 56.400 0.012 0.000 0.872 159 E CB 0.117 29.823 29.700 0.009 0.000 0.797 159 E HN 0.213 nan 8.360 nan 0.000 0.538 160 R N -0.388 120.125 120.500 0.021 0.000 2.393 160 R HA 0.170 4.510 4.340 -0.000 0.000 0.244 160 R C -0.295 176.046 176.300 0.068 0.000 0.920 160 R CA -0.164 55.963 56.100 0.045 0.000 1.076 160 R CB 0.500 30.838 30.300 0.063 0.000 1.119 160 R HN 0.033 nan 8.270 nan 0.000 0.524 161 C N 1.299 120.630 119.300 0.051 0.000 2.322 161 C HA 0.512 4.972 4.460 -0.000 0.000 0.324 161 C C 0.178 175.220 174.990 0.086 0.000 1.284 161 C CA -0.958 58.112 59.018 0.087 0.000 1.606 161 C CB 0.682 28.493 27.740 0.117 0.000 2.251 161 C HN 0.288 nan 8.230 nan 0.000 0.502 162 I N 3.754 124.383 120.570 0.098 0.000 2.330 162 I HA 0.241 4.411 4.170 -0.000 0.000 0.286 162 I C -0.027 176.162 176.117 0.120 0.000 1.025 162 I CA -0.223 61.124 61.300 0.080 0.000 1.197 162 I CB 0.735 38.760 38.000 0.043 0.000 1.358 162 I HN 0.343 nan 8.210 nan 0.000 0.467 163 V N 7.234 127.205 119.914 0.095 0.000 2.637 163 V HA 0.184 4.304 4.120 -0.000 0.000 0.296 163 V C 0.348 176.480 176.094 0.062 0.000 1.046 163 V CA -0.351 62.001 62.300 0.086 0.000 1.066 163 V CB 1.126 32.979 31.823 0.050 0.000 0.968 163 V HN 0.561 nan 8.190 nan 0.000 0.483 164 V N 2.377 122.329 119.914 0.064 0.000 2.823 164 V HA 0.742 4.862 4.120 -0.000 0.000 0.312 164 V C -0.608 175.480 176.094 -0.010 0.000 1.072 164 V CA -1.085 61.236 62.300 0.034 0.000 0.937 164 V CB 1.893 33.760 31.823 0.073 0.000 1.013 164 V HN 0.809 nan 8.190 nan 0.000 0.430 165 K N 2.422 122.804 120.400 -0.030 0.000 2.340 165 K HA 0.625 4.945 4.320 -0.000 0.000 0.244 165 K C -2.941 173.617 176.600 -0.070 0.000 0.973 165 K CA -2.169 54.085 56.287 -0.055 0.000 0.828 165 K CB 2.264 34.740 32.500 -0.039 0.000 1.226 165 K HN 0.445 nan 8.250 nan 0.000 0.437 166 P HA -0.098 nan 4.420 nan 0.000 0.260 166 P C 0.458 177.748 177.300 -0.016 0.000 1.172 166 P CA 1.245 64.302 63.100 -0.071 0.000 0.760 166 P CB 0.317 31.976 31.700 -0.068 0.000 0.773 167 G N 2.522 111.325 108.800 0.004 0.000 2.307 167 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.210 167 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.210 167 G C -0.114 174.791 174.900 0.008 0.000 1.005 167 G CA -0.451 44.671 45.100 0.037 0.000 0.634 167 G HN 0.483 nan 8.290 nan 0.000 0.496 168 D N 0.812 121.197 120.400 -0.025 0.000 2.414 168 D HA 0.480 5.120 4.640 -0.000 0.000 0.242 168 D C 0.330 176.566 176.300 -0.107 0.000 1.129 168 D CA 0.395 54.366 54.000 -0.048 0.000 0.885 168 D CB 1.878 42.657 40.800 -0.035 0.000 1.198 168 D HN 0.291 nan 8.370 nan 0.000 0.437 169 V N 2.158 121.980 119.914 -0.154 0.000 2.487 169 V HA 0.352 4.472 4.120 -0.000 0.000 0.298 169 V C -0.036 175.948 176.094 -0.184 0.000 1.028 169 V CA -0.833 61.289 62.300 -0.297 0.000 0.860 169 V CB 2.137 33.697 31.823 -0.438 0.000 0.991 169 V HN 0.225 nan 8.190 nan 0.000 0.427 170 V N 4.240 124.050 119.914 -0.173 0.000 2.407 170 V HA 0.434 4.554 4.120 -0.000 0.000 0.291 170 V C -0.132 175.907 176.094 -0.093 0.000 1.018 170 V CA -0.934 61.304 62.300 -0.104 0.000 0.842 170 V CB 1.799 33.577 31.823 -0.074 0.000 0.996 170 V HN 0.838 nan 8.190 nan 0.000 0.426 171 K N 4.563 124.922 120.400 -0.068 0.000 2.273 171 K HA 0.472 4.792 4.320 -0.000 0.000 0.287 171 K C -0.951 175.627 176.600 -0.037 0.000 1.089 171 K CA -0.057 56.204 56.287 -0.043 0.000 0.909 171 K CB 0.930 33.413 32.500 -0.030 0.000 1.123 171 K HN 0.439 nan 8.250 nan 0.000 0.473 172 V N 7.276 127.170 119.914 -0.033 0.000 2.293 172 V HA 0.223 4.343 4.120 -0.000 0.000 0.275 172 V C 0.397 176.477 176.094 -0.024 0.000 1.021 172 V CA -0.622 61.655 62.300 -0.039 0.000 0.815 172 V CB 0.457 32.243 31.823 -0.062 0.000 1.025 172 V HN 1.008 nan 8.190 nan 0.000 0.448 173 K N 2.930 123.320 120.400 -0.018 0.000 1.692 173 K HA -0.284 4.036 4.320 -0.000 0.000 0.132 173 K C 0.830 177.435 176.600 0.009 0.000 1.028 173 K CA 2.147 58.432 56.287 -0.003 0.000 0.304 173 K CB -0.746 31.752 32.500 -0.002 0.000 0.686 173 K HN 0.915 nan 8.250 nan 0.000 0.815 174 D N 1.618 122.030 120.400 0.019 0.000 2.342 174 D HA 0.146 4.786 4.640 -0.000 0.000 0.221 174 D C 0.345 176.669 176.300 0.040 0.000 1.101 174 D CA 0.269 54.289 54.000 0.033 0.000 0.837 174 D CB -0.190 40.636 40.800 0.043 0.000 0.938 174 D HN 0.338 nan 8.370 nan 0.000 0.508 175 I N 1.243 121.831 120.570 0.029 0.000 2.328 175 I HA 0.159 4.329 4.170 -0.000 0.000 0.287 175 I C 0.124 176.267 176.117 0.044 0.000 1.012 175 I CA -0.674 60.651 61.300 0.043 0.000 1.195 175 I CB 1.229 39.251 38.000 0.036 0.000 1.350 175 I HN -0.247 nan 8.210 nan 0.000 0.464 176 E N 7.176 127.416 120.200 0.066 0.000 2.129 176 E HA 0.305 4.655 4.350 -0.000 0.000 0.283 176 E C -0.562 176.076 176.600 0.064 0.000 1.080 176 E CA -0.239 56.196 56.400 0.058 0.000 0.867 176 E CB 1.141 30.928 29.700 0.145 0.000 1.056 176 E HN 0.481 nan 8.360 nan 0.000 0.404 177 I N 4.231 124.766 120.570 -0.060 0.000 2.304 177 I HA 0.102 4.272 4.170 -0.000 0.000 0.291 177 I C 0.274 176.269 176.117 -0.204 0.000 1.018 177 I CA -0.333 60.867 61.300 -0.167 0.000 1.260 177 I CB 0.462 38.337 38.000 -0.208 0.000 1.390 177 I HN 0.345 nan 8.210 nan 0.000 0.475 178 H N 5.983 124.910 119.070 -0.238 0.000 2.597 178 H HA 0.446 5.002 4.556 0.000 0.000 0.303 178 H C -0.113 175.089 175.328 -0.210 0.000 1.057 178 H CA -0.664 55.268 56.048 -0.194 0.000 1.261 178 H CB 1.540 31.152 29.762 -0.250 0.000 1.397 178 H HN 0.683 nan 8.280 nan 0.000 0.461 179 A N 5.547 128.324 122.820 -0.072 0.000 2.362 179 A HA 0.489 4.809 4.320 -0.000 0.000 0.276 179 A C -0.145 177.327 177.584 -0.185 0.000 1.153 179 A CA -0.239 51.705 52.037 -0.154 0.000 0.813 179 A CB 0.197 19.141 19.000 -0.095 0.000 1.081 179 A HN 0.649 nan 8.150 nan 0.000 0.507 180 L N 1.219 122.262 121.223 -0.299 0.000 2.277 180 L HA 0.407 4.747 4.340 -0.000 0.000 0.254 180 L C -0.440 176.298 176.870 -0.219 0.000 1.044 180 L CA -1.207 53.490 54.840 -0.238 0.000 0.842 180 L CB 1.499 43.266 42.059 -0.487 0.000 1.422 180 L HN 0.587 nan 8.230 nan 0.000 0.422 181 D N 1.126 121.496 120.400 -0.050 0.000 2.455 181 D HA 0.339 4.979 4.640 -0.000 0.000 0.241 181 D C -0.296 175.525 176.300 -0.798 0.000 1.138 181 D CA 0.329 54.157 54.000 -0.287 0.000 0.877 181 D CB 1.660 42.386 40.800 -0.123 0.000 1.187 181 D HN 0.545 nan 8.370 nan 0.000 0.451 182 A N 2.073 124.311 122.820 -0.970 0.000 2.313 182 A HA 0.819 5.139 4.320 -0.000 0.000 0.323 182 A C -0.970 175.823 177.584 -1.318 0.000 1.133 182 A CA -0.590 50.744 52.037 -1.172 0.000 0.847 182 A CB 1.015 19.683 19.000 -0.553 0.000 1.308 182 A HN 0.493 nan 8.150 nan 0.000 0.475 205 M N 0.081 119.631 119.600 -0.083 0.000 2.595 205 M HA 0.081 4.561 4.480 -0.000 0.000 0.248 205 M C 1.253 177.485 176.300 -0.114 0.000 1.119 205 M CA 0.728 55.968 55.300 -0.100 0.000 1.079 205 M CB 0.006 32.533 32.600 -0.121 0.000 1.472 205 M HN 0.159 nan 8.290 nan 0.000 0.501 206 D N 1.365 121.702 120.400 -0.105 0.000 2.315 206 D HA -0.180 4.460 4.640 -0.000 0.000 0.211 206 D C 0.940 177.185 176.300 -0.091 0.000 0.977 206 D CA 1.305 55.242 54.000 -0.105 0.000 0.894 206 D CB -0.317 40.435 40.800 -0.080 0.000 0.910 206 D HN 0.489 nan 8.370 nan 0.000 0.490 207 D N -0.653 119.700 120.400 -0.077 0.000 2.277 207 D HA 0.016 4.656 4.640 -0.000 0.000 0.208 207 D C 1.992 178.248 176.300 -0.072 0.000 0.962 207 D CA 0.527 54.487 54.000 -0.066 0.000 0.865 207 D CB 0.223 40.989 40.800 -0.057 0.000 0.939 207 D HN 0.144 nan 8.370 nan 0.000 0.510 208 R N -0.031 120.419 120.500 -0.082 0.000 2.087 208 R HA 0.476 4.816 4.340 -0.000 0.000 0.216 208 R C 0.328 176.582 176.300 -0.075 0.000 1.114 208 R CA 0.601 56.659 56.100 -0.070 0.000 1.002 208 R CB 0.450 30.711 30.300 -0.065 0.000 0.903 208 R HN 0.048 nan 8.270 nan 0.000 0.445 209 A N 0.782 123.522 122.820 -0.134 0.000 2.549 209 A HA 0.574 4.894 4.320 -0.000 0.000 0.297 209 A C -0.911 176.523 177.584 -0.250 0.000 1.061 209 A CA -0.663 51.273 52.037 -0.169 0.000 0.690 209 A CB 1.822 20.662 19.000 -0.268 0.000 1.287 209 A HN 0.015 nan 8.150 nan 0.000 0.402 210 V N -0.674 119.063 119.914 -0.294 0.000 3.007 210 V HA 0.759 4.879 4.120 -0.000 0.000 0.311 210 V C -0.982 174.800 176.094 -0.520 0.000 1.120 210 V CA -1.221 60.815 62.300 -0.440 0.000 0.980 210 V CB 2.055 33.559 31.823 -0.530 0.000 1.033 210 V HN 0.744 nan 8.190 nan 0.000 0.429 211 N N 0.925 119.312 118.700 -0.522 0.000 2.466 211 N HA 0.667 5.407 4.740 -0.000 0.000 0.294 211 N C -1.444 173.627 175.510 -0.732 0.000 1.129 211 N CA -0.256 52.496 53.050 -0.497 0.000 0.931 211 N CB 1.219 39.519 38.487 -0.311 0.000 1.193 211 N HN 0.784 nan 8.380 nan 0.000 0.500 212 Y N 0.302 120.333 120.300 -0.448 0.000 2.409 212 Y HA 0.520 5.070 4.550 -0.000 0.000 0.339 212 Y C -0.297 175.140 175.900 -0.770 0.000 1.033 212 Y CA -0.962 56.752 58.100 -0.643 0.000 1.094 212 Y CB 1.466 39.428 38.460 -0.829 0.000 1.210 212 Y HN 0.269 nan 8.280 nan 0.000 0.456 213 L N 4.401 125.308 121.223 -0.526 0.000 2.345 213 L HA 0.565 4.905 4.340 -0.000 0.000 0.274 213 L C -1.800 174.847 176.870 -0.372 0.000 0.999 213 L CA -0.660 53.938 54.840 -0.403 0.000 0.849 213 L CB -0.107 41.740 42.059 -0.354 0.000 1.220 213 L HN 0.368 nan 8.230 nan 0.000 0.422 214 F N 4.216 124.093 119.950 -0.122 0.000 2.421 214 F HA 0.396 4.923 4.527 -0.000 0.000 0.358 214 F C 0.674 176.377 175.800 -0.160 0.000 1.115 214 F CA -0.268 57.646 58.000 -0.145 0.000 1.160 214 F CB 0.684 39.549 39.000 -0.226 0.000 1.123 214 F HN 0.268 nan 8.300 nan 0.000 0.508 215 K N 3.114 123.558 120.400 0.073 0.000 2.347 215 K HA 0.274 4.594 4.320 -0.000 0.000 0.262 215 K C 0.052 176.686 176.600 0.056 0.000 1.052 215 K CA -0.511 55.802 56.287 0.043 0.000 0.946 215 K CB 1.047 33.592 32.500 0.073 0.000 1.220 215 K HN 0.693 nan 8.250 nan 0.000 0.450 216 T N -0.996 113.575 114.554 0.029 0.000 2.902 216 T HA 0.285 4.635 4.350 -0.000 0.000 0.280 216 T C -1.809 172.966 174.700 0.125 0.000 0.992 216 T CA -1.937 60.207 62.100 0.073 0.000 1.015 216 T CB 1.296 70.211 68.868 0.079 0.000 1.044 216 T HN 0.110 nan 8.240 nan 0.000 0.520 217 P HA 0.131 nan 4.420 nan 0.000 0.228 217 P C 1.245 178.645 177.300 0.166 0.000 1.151 217 P CA 0.647 63.822 63.100 0.125 0.000 0.770 217 P CB -0.209 31.550 31.700 0.099 0.000 0.786 218 G N -1.944 107.000 108.800 0.240 0.000 2.939 218 G HA2 0.476 4.436 3.960 -0.000 0.000 0.216 218 G HA3 0.476 4.436 3.960 -0.000 0.000 0.216 218 G C 0.461 175.680 174.900 0.533 0.000 1.125 218 G CA 0.406 45.693 45.100 0.311 0.000 0.766 218 G HN 0.522 nan 8.290 nan 0.000 0.541 219 G N -0.573 108.541 108.800 0.523 0.000 2.347 219 G HA2 0.470 4.430 3.960 -0.000 0.000 0.303 219 G HA3 0.470 4.430 3.960 -0.000 0.000 0.303 219 G C -0.750 174.260 174.900 0.183 0.000 1.481 219 G CA 0.020 45.425 45.100 0.509 0.000 0.914 219 G HN 0.883 nan 8.290 nan 0.000 0.638 220 S N -1.038 114.652 115.700 -0.016 0.000 2.565 220 S HA 0.830 5.300 4.470 -0.000 0.000 0.290 220 S C -0.719 173.740 174.600 -0.234 0.000 1.150 220 S CA -0.785 57.332 58.200 -0.138 0.000 1.058 220 S CB 2.060 65.209 63.200 -0.085 0.000 1.032 220 S HN 1.736 nan 8.310 nan 0.000 0.510 221 L N 2.196 123.292 121.223 -0.212 0.000 2.409 221 L HA 0.573 4.913 4.340 -0.000 0.000 0.272 221 L C -1.762 175.143 176.870 0.060 0.000 0.980 221 L CA -0.760 54.001 54.840 -0.132 0.000 0.826 221 L CB 1.615 43.512 42.059 -0.271 0.000 1.268 221 L HN 0.855 nan 8.230 nan 0.000 0.407 222 Y N 4.778 125.025 120.300 -0.089 0.000 2.335 222 Y HA 0.430 4.980 4.550 0.000 0.000 0.339 222 Y C -0.775 175.143 175.900 0.029 0.000 0.987 222 Y CA -0.165 57.906 58.100 -0.050 0.000 1.140 222 Y CB 0.435 38.814 38.460 -0.136 0.000 1.173 222 Y HN 0.650 nan 8.280 nan 0.000 0.486 223 H N 4.357 123.315 119.070 -0.187 0.000 2.587 223 H HA 0.234 4.790 4.556 0.000 0.000 0.325 223 H C -0.007 175.305 175.328 -0.025 0.000 1.012 223 H CA 0.063 56.152 56.048 0.068 0.000 1.213 223 H CB 1.579 31.542 29.762 0.335 0.000 1.431 223 H HN 0.780 nan 8.280 nan 0.000 0.492 224 S N 2.498 118.339 115.700 0.235 0.000 2.577 224 S HA 0.228 4.698 4.470 -0.000 0.000 0.219 224 S C 1.348 176.176 174.600 0.381 0.000 0.962 224 S CA 0.214 58.627 58.200 0.355 0.000 0.921 224 S CB 0.295 63.822 63.200 0.545 0.000 0.789 224 S HN 0.966 nan 8.310 nan 0.000 0.497 225 G N 2.584 111.695 108.800 0.518 0.000 2.596 225 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.304 225 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.304 225 G C 0.053 175.181 174.900 0.380 0.000 1.189 225 G CA 0.626 46.010 45.100 0.472 0.000 0.986 225 G HN 0.523 nan 8.290 nan 0.000 0.548 226 D N 1.067 121.646 120.400 0.298 0.000 2.696 226 D HA 0.445 5.085 4.640 -0.000 0.000 0.269 226 D C 0.609 176.919 176.300 0.015 0.000 1.319 226 D CA 0.430 54.545 54.000 0.192 0.000 0.826 226 D CB -0.239 40.691 40.800 0.216 0.000 1.086 226 D HN 0.340 nan 8.370 nan 0.000 0.481 227 S N 0.328 116.102 115.700 0.123 0.000 2.562 227 S HA 0.120 4.590 4.470 -0.000 0.000 0.281 227 S C 0.139 174.884 174.600 0.241 0.000 1.333 227 S CA -0.245 58.073 58.200 0.198 0.000 1.052 227 S CB 0.465 63.871 63.200 0.343 0.000 0.884 227 S HN 0.333 nan 8.310 nan 0.000 0.506 228 H N 0.318 119.472 119.070 0.139 0.000 2.671 228 H HA 0.183 4.739 4.556 -0.000 0.000 0.372 228 H C -0.199 175.235 175.328 0.177 0.000 1.227 228 H CA -0.211 55.930 56.048 0.155 0.000 1.426 228 H CB 0.130 29.948 29.762 0.095 0.000 1.480 228 H HN 0.630 nan 8.280 nan 0.000 0.611 229 Y N 0.482 120.914 120.300 0.220 0.000 2.511 229 Y HA 0.202 4.752 4.550 0.000 0.000 0.332 229 Y C 0.215 176.017 175.900 -0.163 0.000 1.177 229 Y CA 0.506 58.689 58.100 0.138 0.000 1.422 229 Y CB 0.434 38.994 38.460 0.166 0.000 1.271 229 Y HN 0.494 nan 8.280 nan 0.000 0.550 230 S N 4.104 119.012 115.700 -1.321 0.000 2.546 230 S HA 0.296 4.766 4.470 -0.000 0.000 0.274 230 S C 0.289 174.133 174.600 -1.260 0.000 1.121 230 S CA -0.976 56.479 58.200 -1.243 0.000 0.887 230 S CB 0.961 63.098 63.200 -1.773 0.000 1.094 230 S HN 0.858 nan 8.310 nan 0.000 0.474 231 N N 1.568 119.913 118.700 -0.592 0.000 2.348 231 N HA -0.092 4.648 4.740 -0.000 0.000 0.185 231 N C 0.796 176.093 175.510 -0.355 0.000 1.019 231 N CA 1.211 54.073 53.050 -0.314 0.000 0.880 231 N CB -0.397 38.023 38.487 -0.113 0.000 0.965 231 N HN 0.638 nan 8.380 nan 0.000 0.437 232 Y N 0.090 119.989 120.300 -0.668 0.000 2.651 232 Y HA -0.127 4.423 4.550 -0.000 0.000 0.296 232 Y C 1.441 177.007 175.900 -0.557 0.000 1.150 232 Y CA 0.414 58.196 58.100 -0.530 0.000 1.348 232 Y CB -0.360 37.893 38.460 -0.344 0.000 0.983 232 Y HN 0.070 nan 8.280 nan 0.000 0.555 233 Y N -1.058 118.986 120.300 -0.426 0.000 2.224 233 Y HA -0.227 4.323 4.550 0.000 0.000 0.289 233 Y C 2.451 178.208 175.900 -0.239 0.000 1.146 233 Y CA 0.547 58.467 58.100 -0.300 0.000 1.182 233 Y CB -1.109 37.139 38.460 -0.353 0.000 0.983 233 Y HN 0.103 nan 8.280 nan 0.000 0.524 234 A N 0.003 122.780 122.820 -0.071 0.000 1.902 234 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 234 A C 2.361 179.891 177.584 -0.091 0.000 1.181 234 A CA 1.819 53.818 52.037 -0.063 0.000 0.623 234 A CB -0.654 18.308 19.000 -0.064 0.000 0.818 234 A HN 0.410 nan 8.150 nan 0.000 0.443 235 K N -0.680 119.602 120.400 -0.197 0.000 2.032 235 K HA -0.252 4.068 4.320 -0.000 0.000 0.209 235 K C 1.827 178.445 176.600 0.031 0.000 1.048 235 K CA 2.017 58.203 56.287 -0.169 0.000 0.927 235 K CB -0.398 31.903 32.500 -0.332 0.000 0.712 235 K HN 0.775 nan 8.250 nan 0.000 0.441 236 H N -1.543 117.605 119.070 0.131 0.000 2.421 236 H HA -0.049 4.507 4.556 -0.000 0.000 0.298 236 H C 2.068 177.478 175.328 0.136 0.000 1.087 236 H CA 0.578 56.762 56.048 0.227 0.000 1.330 236 H CB -0.028 29.887 29.762 0.254 0.000 1.388 236 H HN 0.449 nan 8.280 nan 0.000 0.526 237 G N 0.795 109.673 108.800 0.130 0.000 2.408 237 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 237 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 237 G C 1.498 176.423 174.900 0.042 0.000 1.150 237 G CA 0.638 45.764 45.100 0.044 0.000 0.776 237 G HN 0.339 nan 8.290 nan 0.000 0.542 238 N N 0.793 119.511 118.700 0.029 0.000 2.250 238 N HA -0.022 4.718 4.740 -0.000 0.000 0.181 238 N C 1.873 177.372 175.510 -0.018 0.000 1.017 238 N CA 0.816 53.867 53.050 0.002 0.000 0.866 238 N CB -0.125 38.351 38.487 -0.017 0.000 0.985 238 N HN 0.461 nan 8.380 nan 0.000 0.429 239 E N -0.628 119.562 120.200 -0.016 0.000 2.474 239 E HA 0.071 4.421 4.350 -0.000 0.000 0.194 239 E C -0.218 176.114 176.600 -0.446 0.000 1.041 239 E CA 0.345 56.638 56.400 -0.179 0.000 0.874 239 E CB 0.357 29.967 29.700 -0.149 0.000 0.914 239 E HN 0.381 nan 8.360 nan 0.000 0.498 240 H N -0.310 118.768 119.070 0.013 0.000 2.961 240 H HA 0.176 4.732 4.556 -0.000 0.000 0.371 240 H C -1.043 174.270 175.328 -0.025 0.000 1.190 240 H CA -0.690 55.342 56.048 -0.027 0.000 1.138 240 H CB 1.435 31.168 29.762 -0.049 0.000 1.816 240 H HN -0.049 nan 8.280 nan 0.000 0.551 241 Q N 2.597 122.452 119.800 0.092 0.000 2.337 241 Q HA 0.365 4.705 4.340 -0.000 0.000 0.255 241 Q C -0.979 175.028 176.000 0.011 0.000 0.997 241 Q CA -0.369 55.461 55.803 0.045 0.000 0.925 241 Q CB 0.146 28.911 28.738 0.044 0.000 1.212 241 Q HN 0.434 nan 8.270 nan 0.000 0.436 242 I N 4.364 124.917 120.570 -0.027 0.000 2.354 242 I HA 0.167 4.337 4.170 -0.000 0.000 0.292 242 I C 0.100 176.109 176.117 -0.180 0.000 0.989 242 I CA -0.626 60.617 61.300 -0.094 0.000 1.188 242 I CB 1.559 39.486 38.000 -0.121 0.000 1.342 242 I HN 0.698 nan 8.210 nan 0.000 0.457 243 D N 4.267 124.479 120.400 -0.313 0.000 2.584 243 D HA 0.108 4.748 4.640 -0.000 0.000 0.254 243 D C 0.335 176.250 176.300 -0.642 0.000 1.085 243 D CA 1.270 54.879 54.000 -0.651 0.000 0.971 243 D CB 0.458 40.504 40.800 -1.257 0.000 1.103 243 D HN 0.158 nan 8.370 nan 0.000 0.453 244 V N 0.907 120.500 119.914 -0.535 0.000 2.435 244 V HA 0.684 4.804 4.120 -0.000 0.000 0.290 244 V C -0.249 175.672 176.094 -0.288 0.000 1.030 244 V CA -0.824 61.235 62.300 -0.402 0.000 0.881 244 V CB 1.493 33.112 31.823 -0.339 0.000 0.983 244 V HN 0.241 nan 8.190 nan 0.000 0.445 245 A N 5.712 128.337 122.820 -0.326 0.000 2.343 245 A HA 0.895 5.215 4.320 -0.000 0.000 0.308 245 A C -1.073 176.295 177.584 -0.360 0.000 1.092 245 A CA -0.517 51.363 52.037 -0.261 0.000 0.751 245 A CB 1.000 19.798 19.000 -0.337 0.000 1.203 245 A HN 0.773 nan 8.150 nan 0.000 0.452 246 L N 2.018 123.017 121.223 -0.374 0.000 2.317 246 L HA 0.799 5.139 4.340 -0.000 0.000 0.281 246 L C 0.620 177.190 176.870 -0.500 0.000 1.024 246 L CA -0.395 54.001 54.840 -0.741 0.000 0.810 246 L CB 2.162 43.420 42.059 -1.335 0.000 1.240 246 L HN 0.807 nan 8.230 nan 0.000 0.427 247 G N 0.367 108.964 108.800 -0.339 0.000 2.682 247 G HA2 0.415 4.375 3.960 -0.000 0.000 0.300 247 G HA3 0.415 4.375 3.960 -0.000 0.000 0.300 247 G C -1.105 174.093 174.900 0.497 0.000 1.391 247 G CA -0.452 44.740 45.100 0.154 0.000 0.990 247 G HN 0.392 nan 8.290 nan 0.000 0.501 248 S N 1.097 117.136 115.700 0.566 0.000 2.465 248 S HA 0.153 4.623 4.470 -0.000 0.000 0.307 248 S C -0.422 174.406 174.600 0.379 0.000 1.187 248 S CA -0.143 58.337 58.200 0.466 0.000 1.141 248 S CB -0.429 62.926 63.200 0.259 0.000 1.108 248 S HN 0.437 nan 8.310 nan 0.000 0.525 249 Y N 2.848 123.333 120.300 0.308 0.000 2.335 249 Y HA 0.673 5.223 4.550 -0.000 0.000 0.323 249 Y C 0.443 176.486 175.900 0.238 0.000 1.224 249 Y CA -0.394 57.835 58.100 0.216 0.000 1.241 249 Y CB 1.092 39.638 38.460 0.143 0.000 1.235 249 Y HN 0.653 nan 8.280 nan 0.000 0.492 250 G N 3.374 111.893 108.800 -0.468 0.000 2.384 250 G HA2 0.264 4.224 3.960 -0.000 0.000 0.300 250 G HA3 0.264 4.224 3.960 -0.000 0.000 0.300 250 G C -2.034 172.748 174.900 -0.196 0.000 1.582 250 G CA -1.144 43.799 45.100 -0.261 0.000 0.875 250 G HN 0.572 nan 8.290 nan 0.000 0.628 251 E N 1.063 121.236 120.200 -0.046 0.000 2.105 251 E HA 0.259 4.609 4.350 -0.000 0.000 0.285 251 E C 0.291 176.901 176.600 0.015 0.000 1.055 251 E CA -0.481 55.905 56.400 -0.022 0.000 0.843 251 E CB 0.179 29.862 29.700 -0.028 0.000 1.067 251 E HN 0.350 nan 8.360 nan 0.000 0.398 252 N N 5.956 124.676 118.700 0.033 0.000 2.468 252 N HA 0.109 4.849 4.740 -0.000 0.000 0.265 252 N C -2.229 173.195 175.510 -0.143 0.000 1.199 252 N CA -0.911 52.135 53.050 -0.008 0.000 0.928 252 N CB 0.557 39.087 38.487 0.072 0.000 1.059 252 N HN 0.378 nan 8.380 nan 0.000 0.467 253 P HA 0.034 nan 4.420 nan 0.000 0.270 253 P C 0.175 177.412 177.300 -0.105 0.000 1.223 253 P CA -0.246 62.717 63.100 -0.228 0.000 0.785 253 P CB 0.680 32.190 31.700 -0.317 0.000 0.923 254 R N 1.718 122.174 120.500 -0.073 0.000 2.488 254 R HA 0.187 4.527 4.340 -0.000 0.000 0.317 254 R C 0.857 177.143 176.300 -0.023 0.000 0.941 254 R CA 1.255 57.334 56.100 -0.035 0.000 1.076 254 R CB -1.229 29.055 30.300 -0.027 0.000 0.917 254 R HN 0.848 nan 8.270 nan 0.000 0.407 255 G N 4.153 112.950 108.800 -0.004 0.000 2.149 255 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.235 255 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.235 255 G C -0.098 174.814 174.900 0.021 0.000 1.018 255 G CA 0.091 45.196 45.100 0.009 0.000 0.728 255 G HN 0.582 nan 8.290 nan 0.000 0.508 256 I N 0.169 120.756 120.570 0.028 0.000 2.582 256 I HA 0.490 4.660 4.170 -0.000 0.000 0.292 256 I C -0.301 175.876 176.117 0.101 0.000 1.066 256 I CA -0.816 60.523 61.300 0.065 0.000 1.053 256 I CB 2.569 40.603 38.000 0.057 0.000 1.241 256 I HN -0.001 nan 8.210 nan 0.000 0.421 257 T N 2.762 117.401 114.554 0.141 0.000 3.241 257 T HA 0.204 4.554 4.350 -0.000 0.000 0.387 257 T C -0.073 174.734 174.700 0.178 0.000 1.451 257 T CA -0.325 61.875 62.100 0.167 0.000 1.363 257 T CB 0.621 69.606 68.868 0.195 0.000 1.074 257 T HN 0.515 nan 8.240 nan 0.000 0.598 258 D N 1.319 121.782 120.400 0.105 0.000 2.454 258 D HA 0.171 4.811 4.640 -0.000 0.000 0.219 258 D C 0.478 176.631 176.300 -0.246 0.000 1.081 258 D CA 0.483 54.463 54.000 -0.033 0.000 0.867 258 D CB 0.577 41.439 40.800 0.104 0.000 1.054 258 D HN 0.178 nan 8.370 nan 0.000 0.500 259 K N 0.083 120.417 120.400 -0.110 0.000 2.443 259 K HA 0.389 4.709 4.320 -0.000 0.000 0.251 259 K C -0.448 176.154 176.600 0.003 0.000 0.972 259 K CA -0.721 55.505 56.287 -0.103 0.000 0.833 259 K CB 2.016 34.483 32.500 -0.054 0.000 1.317 259 K HN -0.017 nan 8.250 nan 0.000 0.441 260 M N 1.681 121.334 119.600 0.087 0.000 2.217 260 M HA 0.063 4.543 4.480 -0.000 0.000 0.354 260 M C 0.845 177.289 176.300 0.239 0.000 1.225 260 M CA 0.022 55.433 55.300 0.185 0.000 1.137 260 M CB 0.916 33.668 32.600 0.254 0.000 1.576 260 M HN 0.713 nan 8.290 nan 0.000 0.461 261 T N -0.871 113.810 114.554 0.211 0.000 2.788 261 T HA 0.174 4.524 4.350 -0.000 0.000 0.280 261 T C 1.268 176.164 174.700 0.327 0.000 0.984 261 T CA -0.310 61.937 62.100 0.246 0.000 0.972 261 T CB 0.831 69.791 68.868 0.152 0.000 1.039 261 T HN 0.776 nan 8.240 nan 0.000 0.530 262 S N 0.584 116.503 115.700 0.366 0.000 2.382 262 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 262 S C 2.358 177.012 174.600 0.089 0.000 1.027 262 S CA 0.735 59.038 58.200 0.172 0.000 0.991 262 S CB -1.215 62.079 63.200 0.157 0.000 0.823 262 S HN 1.038 nan 8.310 nan 0.000 0.469 263 A N 2.089 124.970 122.820 0.101 0.000 1.930 263 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 263 A C 1.923 179.514 177.584 0.012 0.000 1.175 263 A CA 1.479 53.557 52.037 0.068 0.000 0.627 263 A CB -0.703 18.330 19.000 0.056 0.000 0.815 263 A HN 0.464 nan 8.150 nan 0.000 0.443 264 D N -0.501 119.903 120.400 0.008 0.000 2.144 264 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 264 D C 1.969 178.271 176.300 0.003 0.000 0.978 264 D CA 0.895 54.861 54.000 -0.056 0.000 0.833 264 D CB -0.268 40.569 40.800 0.061 0.000 0.961 264 D HN 0.244 nan 8.370 nan 0.000 0.470 265 M N 0.118 119.733 119.600 0.024 0.000 2.108 265 M HA -0.111 4.369 4.480 -0.000 0.000 0.261 265 M C 2.310 178.524 176.300 -0.143 0.000 1.066 265 M CA 0.984 56.252 55.300 -0.054 0.000 1.107 265 M CB -0.825 31.710 32.600 -0.109 0.000 1.356 265 M HN 0.091 nan 8.290 nan 0.000 0.406 266 L N -0.989 120.198 121.223 -0.059 0.000 2.044 266 L HA -0.185 4.155 4.340 -0.000 0.000 0.205 266 L C 2.641 179.436 176.870 -0.125 0.000 1.075 266 L CA 1.074 55.896 54.840 -0.030 0.000 0.747 266 L CB -0.617 41.530 42.059 0.146 0.000 0.903 266 L HN 0.266 nan 8.230 nan 0.000 0.435 267 R N -0.372 120.091 120.500 -0.062 0.000 2.105 267 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 267 R C 2.304 178.651 176.300 0.079 0.000 1.135 267 R CA 1.694 57.765 56.100 -0.048 0.000 0.967 267 R CB -0.372 29.708 30.300 -0.367 0.000 0.861 267 R HN 0.366 nan 8.270 nan 0.000 0.442 268 M N 0.090 119.727 119.600 0.060 0.000 2.067 268 M HA -0.113 4.367 4.480 -0.000 0.000 0.260 268 M C 2.145 178.200 176.300 -0.408 0.000 1.069 268 M CA 2.231 57.477 55.300 -0.090 0.000 1.117 268 M CB -0.427 32.018 32.600 -0.257 0.000 1.334 268 M HN 0.267 nan 8.290 nan 0.000 0.407 269 G N -0.171 108.231 108.800 -0.665 0.000 2.440 269 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 269 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 269 G C 1.296 175.773 174.900 -0.704 0.000 1.154 269 G CA 1.291 45.728 45.100 -1.104 0.000 0.767 269 G HN 0.684 nan 8.290 nan 0.000 0.552 270 E N 0.404 120.386 120.200 -0.362 0.000 2.031 270 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 270 E C 2.820 179.438 176.600 0.032 0.000 0.994 270 E CA 1.042 57.489 56.400 0.078 0.000 0.800 270 E CB -0.287 29.576 29.700 0.273 0.000 0.752 270 E HN 0.323 nan 8.360 nan 0.000 0.447 271 A N 0.917 123.745 122.820 0.014 0.000 1.940 271 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 271 A C 2.126 179.675 177.584 -0.059 0.000 1.176 271 A CA 1.159 53.213 52.037 0.028 0.000 0.631 271 A CB -0.555 18.516 19.000 0.120 0.000 0.814 271 A HN 0.341 nan 8.150 nan 0.000 0.446 272 L N -1.311 119.799 121.223 -0.189 0.000 2.554 272 L HA 0.010 4.350 4.340 -0.000 0.000 0.226 272 L C 0.083 176.861 176.870 -0.153 0.000 1.137 272 L CA 0.371 55.061 54.840 -0.250 0.000 0.863 272 L CB -0.713 41.041 42.059 -0.508 0.000 0.985 272 L HN 0.512 nan 8.230 nan 0.000 0.451 273 N N -0.148 118.500 118.700 -0.087 0.000 2.710 273 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 273 N C 0.225 175.718 175.510 -0.029 0.000 1.059 273 N CA 0.371 53.416 53.050 -0.007 0.000 0.720 273 N CB -0.795 37.705 38.487 0.022 0.000 0.983 273 N HN 0.480 nan 8.380 nan 0.000 0.544 274 A N 0.116 122.864 122.820 -0.120 0.000 2.296 274 A HA 0.347 4.667 4.320 -0.000 0.000 0.264 274 A C 1.280 178.869 177.584 0.008 0.000 1.097 274 A CA 0.042 51.993 52.037 -0.144 0.000 0.811 274 A CB 0.578 19.398 19.000 -0.300 0.000 1.072 274 A HN 0.171 nan 8.150 nan 0.000 0.495 275 K N -0.841 119.551 120.400 -0.013 0.000 2.313 275 K HA 0.255 4.575 4.320 -0.000 0.000 0.197 275 K C -0.442 176.227 176.600 0.115 0.000 1.061 275 K CA 0.728 57.091 56.287 0.127 0.000 0.980 275 K CB 0.586 33.220 32.500 0.224 0.000 0.888 275 K HN 0.436 nan 8.250 nan 0.000 0.502 276 V N 1.657 121.542 119.914 -0.048 0.000 2.709 276 V HA 0.339 4.459 4.120 -0.000 0.000 0.308 276 V C -0.724 175.220 176.094 -0.249 0.000 1.062 276 V CA -0.949 61.282 62.300 -0.115 0.000 0.901 276 V CB 2.500 34.215 31.823 -0.181 0.000 1.003 276 V HN -0.256 nan 8.190 nan 0.000 0.425 277 V N 5.861 125.638 119.914 -0.228 0.000 2.376 277 V HA 0.525 4.645 4.120 -0.000 0.000 0.287 277 V C -0.441 175.485 176.094 -0.281 0.000 1.015 277 V CA -0.253 61.851 62.300 -0.326 0.000 0.834 277 V CB 1.587 33.163 31.823 -0.413 0.000 1.001 277 V HN 0.701 nan 8.190 nan 0.000 0.428 278 I N 7.907 128.263 120.570 -0.358 0.000 2.362 278 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 278 I C -2.299 173.626 176.117 -0.320 0.000 0.994 278 I CA -2.092 59.014 61.300 -0.323 0.000 1.158 278 I CB 2.529 40.261 38.000 -0.446 0.000 1.315 278 I HN 0.387 nan 8.210 nan 0.000 0.451 279 P HA 0.221 nan 4.420 nan 0.000 0.276 279 P C -1.070 176.354 177.300 0.208 0.000 1.230 279 P CA 0.226 63.321 63.100 -0.008 0.000 0.776 279 P CB 0.515 32.108 31.700 -0.178 0.000 0.888 280 F N -0.307 119.734 119.950 0.151 0.000 2.706 280 F HA 0.543 5.070 4.527 0.000 0.000 0.328 280 F C 0.966 177.039 175.800 0.454 0.000 1.123 280 F CA -1.205 56.864 58.000 0.115 0.000 0.978 280 F CB 1.057 39.847 39.000 -0.350 0.000 1.404 280 F HN 0.350 nan 8.300 nan 0.000 0.497 281 H N 0.634 119.865 119.070 0.268 0.000 4.456 281 H HA -0.219 4.337 4.556 -0.000 0.000 0.114 281 H C 1.530 176.903 175.328 0.075 0.000 0.650 281 H CA 2.115 58.168 56.048 0.008 0.000 1.225 281 H CB -1.631 28.077 29.762 -0.090 0.000 0.616 281 H HN 0.910 nan 8.280 nan 0.000 0.613 282 H N 1.238 120.549 119.070 0.401 0.000 2.546 282 H HA -0.003 4.553 4.556 -0.000 0.000 0.277 282 H C 1.550 177.038 175.328 0.267 0.000 1.004 282 H CA 1.185 57.406 56.048 0.288 0.000 1.231 282 H CB -0.097 29.859 29.762 0.323 0.000 1.382 282 H HN 0.649 nan 8.280 nan 0.000 0.580 283 D N 1.099 121.391 120.400 -0.181 0.000 2.183 283 D HA -0.116 4.524 4.640 -0.000 0.000 0.203 283 D C 2.004 178.212 176.300 -0.152 0.000 0.969 283 D CA 0.302 54.181 54.000 -0.201 0.000 0.842 283 D CB -0.329 40.211 40.800 -0.432 0.000 0.957 283 D HN 0.408 nan 8.370 nan 0.000 0.484 284 I N -0.833 119.614 120.570 -0.206 0.000 2.480 284 I HA 0.087 4.256 4.170 -0.000 0.000 0.251 284 I C 0.128 176.043 176.117 -0.337 0.000 1.124 284 I CA 0.290 61.326 61.300 -0.439 0.000 1.444 284 I CB 0.229 37.762 38.000 -0.777 0.000 1.098 284 I HN -0.047 nan 8.210 nan 0.000 0.428 285 W N 0.602 121.990 121.300 0.146 0.000 2.376 285 W HA 0.266 4.926 4.660 -0.000 0.000 0.312 285 W C 1.807 178.448 176.519 0.203 0.000 1.060 285 W CA -0.334 57.131 57.345 0.199 0.000 1.221 285 W CB 1.304 30.943 29.460 0.298 0.000 1.281 285 W HN 0.012 nan 8.180 nan 0.000 0.456 286 S N 1.248 117.215 115.700 0.446 0.000 2.368 286 S HA -0.381 4.089 4.470 -0.000 0.000 0.226 286 S C 1.602 176.327 174.600 0.207 0.000 1.044 286 S CA 2.117 60.475 58.200 0.263 0.000 1.062 286 S CB -0.594 62.727 63.200 0.202 0.000 0.931 286 S HN 0.696 nan 8.310 nan 0.000 0.440 287 N N 1.395 120.204 118.700 0.182 0.000 2.443 287 N HA -0.051 4.689 4.740 -0.000 0.000 0.184 287 N C 0.735 176.151 175.510 -0.156 0.000 1.037 287 N CA 0.881 53.921 53.050 -0.017 0.000 0.896 287 N CB -0.952 37.459 38.487 -0.127 0.000 0.959 287 N HN 0.597 nan 8.380 nan 0.000 0.442 288 F N 0.511 120.546 119.950 0.142 0.000 2.639 288 F HA 0.250 4.777 4.527 -0.000 0.000 0.302 288 F C 0.997 176.853 175.800 0.094 0.000 1.097 288 F CA -0.742 57.323 58.000 0.109 0.000 1.294 288 F CB 0.026 39.122 39.000 0.161 0.000 1.027 288 F HN -0.027 nan 8.300 nan 0.000 0.550 289 Q N 2.359 122.291 119.800 0.221 0.000 2.264 289 Q HA 0.275 4.615 4.340 -0.000 0.000 0.296 289 Q C -0.469 175.609 176.000 0.130 0.000 1.103 289 Q CA 0.018 55.930 55.803 0.182 0.000 0.967 289 Q CB 0.525 29.349 28.738 0.144 0.000 1.090 289 Q HN 0.375 nan 8.270 nan 0.000 0.379 290 A N 4.161 127.071 122.820 0.149 0.000 2.430 290 A HA 0.405 4.725 4.320 -0.000 0.000 0.300 290 A C -1.308 176.401 177.584 0.208 0.000 1.124 290 A CA -0.782 51.296 52.037 0.069 0.000 0.766 290 A CB 1.721 20.547 19.000 -0.289 0.000 1.328 290 A HN 0.763 nan 8.150 nan 0.000 0.424 291 D N 0.967 121.507 120.400 0.234 0.000 2.427 291 D HA 0.412 5.052 4.640 -0.000 0.000 0.226 291 D C -1.621 174.864 176.300 0.308 0.000 1.076 291 D CA -1.930 52.217 54.000 0.246 0.000 0.849 291 D CB 1.354 42.254 40.800 0.168 0.000 1.052 291 D HN 0.126 nan 8.370 nan 0.000 0.515 292 P HA -0.153 nan 4.420 nan 0.000 0.225 292 P C 1.151 178.396 177.300 -0.093 0.000 1.148 292 P CA 0.573 63.630 63.100 -0.073 0.000 0.779 292 P CB 0.553 32.173 31.700 -0.134 0.000 0.780 293 Q N 0.810 120.620 119.800 0.017 0.000 2.291 293 Q HA -0.154 4.186 4.340 -0.000 0.000 0.206 293 Q C 2.037 178.050 176.000 0.021 0.000 0.976 293 Q CA 1.364 57.176 55.803 0.014 0.000 0.875 293 Q CB -0.743 28.021 28.738 0.044 0.000 0.927 293 Q HN 0.359 nan 8.270 nan 0.000 0.450 294 E N -0.551 119.676 120.200 0.045 0.000 2.118 294 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 294 E C 1.747 178.367 176.600 0.033 0.000 0.992 294 E CA 1.232 57.671 56.400 0.066 0.000 0.804 294 E CB -0.164 29.618 29.700 0.135 0.000 0.741 294 E HN 0.459 nan 8.360 nan 0.000 0.458 295 I N 0.591 121.121 120.570 -0.066 0.000 2.226 295 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 295 I C 2.598 178.757 176.117 0.070 0.000 1.100 295 I CA 0.910 62.176 61.300 -0.058 0.000 1.374 295 I CB -0.155 37.707 38.000 -0.230 0.000 1.057 295 I HN -0.019 nan 8.210 nan 0.000 0.413 296 R N 1.126 121.645 120.500 0.032 0.000 2.070 296 R HA -0.117 4.223 4.340 -0.000 0.000 0.233 296 R C 2.149 178.566 176.300 0.194 0.000 1.137 296 R CA 1.743 57.899 56.100 0.093 0.000 0.945 296 R CB -0.932 29.360 30.300 -0.013 0.000 0.845 296 R HN 0.119 nan 8.270 nan 0.000 0.430 297 V N 0.922 120.904 119.914 0.113 0.000 2.287 297 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 297 V C 2.408 178.578 176.094 0.125 0.000 1.053 297 V CA 2.069 64.429 62.300 0.101 0.000 1.027 297 V CB -0.498 31.365 31.823 0.068 0.000 0.646 297 V HN 0.339 nan 8.190 nan 0.000 0.447 298 L N -1.755 119.556 121.223 0.146 0.000 2.046 298 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 298 L C 2.310 179.314 176.870 0.224 0.000 1.077 298 L CA 2.191 57.125 54.840 0.156 0.000 0.747 298 L CB -0.483 41.670 42.059 0.156 0.000 0.896 298 L HN 0.569 nan 8.230 nan 0.000 0.432 299 W N 1.245 122.602 121.300 0.096 0.000 2.338 299 W HA -0.230 4.430 4.660 -0.000 0.000 0.304 299 W C 2.477 179.041 176.519 0.074 0.000 1.212 299 W CA 1.528 58.954 57.345 0.134 0.000 1.264 299 W CB 0.038 29.554 29.460 0.093 0.000 1.142 299 W HN 0.065 nan 8.180 nan 0.000 0.512 300 E N -0.113 120.195 120.200 0.179 0.000 2.110 300 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 300 E C 2.100 178.623 176.600 -0.129 0.000 0.988 300 E CA 1.896 58.272 56.400 -0.039 0.000 0.804 300 E CB -0.811 28.927 29.700 0.065 0.000 0.745 300 E HN 0.491 nan 8.360 nan 0.000 0.458 301 M N -0.073 119.492 119.600 -0.058 0.000 2.254 301 M HA -0.102 4.378 4.480 -0.000 0.000 0.265 301 M C 1.815 178.030 176.300 -0.142 0.000 1.066 301 M CA 1.343 56.597 55.300 -0.076 0.000 1.123 301 M CB 0.028 32.614 32.600 -0.023 0.000 1.388 301 M HN -0.096 nan 8.290 nan 0.000 0.425 302 K N -0.009 120.285 120.400 -0.177 0.000 2.370 302 K HA 0.038 4.358 4.320 -0.000 0.000 0.194 302 K C 1.789 178.052 176.600 -0.561 0.000 1.070 302 K CA 0.191 56.306 56.287 -0.287 0.000 0.998 302 K CB 0.251 32.662 32.500 -0.147 0.000 0.911 302 K HN 0.246 nan 8.250 nan 0.000 0.533 303 K N 1.232 121.269 120.400 -0.606 0.000 2.032 303 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 303 K C 1.097 177.384 176.600 -0.522 0.000 1.048 303 K CA 1.935 57.782 56.287 -0.733 0.000 0.927 303 K CB -0.186 31.625 32.500 -1.148 0.000 0.712 303 K HN -0.079 nan 8.250 nan 0.000 0.441 304 D N 0.786 120.946 120.400 -0.400 0.000 2.097 304 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 304 D C 2.154 178.308 176.300 -0.243 0.000 0.984 304 D CA 1.100 54.939 54.000 -0.268 0.000 0.826 304 D CB -0.188 40.489 40.800 -0.205 0.000 0.973 304 D HN 0.297 nan 8.370 nan 0.000 0.460 305 R N 0.399 120.744 120.500 -0.258 0.000 2.081 305 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 305 R C 2.046 178.199 176.300 -0.245 0.000 1.131 305 R CA 0.897 56.867 56.100 -0.216 0.000 0.960 305 R CB -0.081 30.102 30.300 -0.194 0.000 0.856 305 R HN 0.166 nan 8.270 nan 0.000 0.436 306 L N 0.556 121.544 121.223 -0.392 0.000 2.607 306 L HA 0.154 4.494 4.340 -0.000 0.000 0.228 306 L C 0.113 176.799 176.870 -0.307 0.000 1.123 306 L CA -0.082 54.516 54.840 -0.405 0.000 0.890 306 L CB 0.275 41.933 42.059 -0.669 0.000 1.103 306 L HN 0.114 nan 8.230 nan 0.000 0.468 307 K N -0.163 120.073 120.400 -0.272 0.000 3.077 307 K HA -0.221 4.099 4.320 -0.000 0.000 0.264 307 K C -0.753 175.831 176.600 -0.026 0.000 1.008 307 K CA 0.535 56.742 56.287 -0.133 0.000 0.740 307 K CB -2.025 30.438 32.500 -0.061 0.000 1.273 307 K HN 0.143 nan 8.250 nan 0.000 0.477 308 Y N 0.617 120.827 120.300 -0.150 0.000 2.805 308 Y HA 0.029 4.579 4.550 0.000 0.000 0.331 308 Y C 1.898 177.735 175.900 -0.105 0.000 1.241 308 Y CA 0.906 58.898 58.100 -0.180 0.000 1.546 308 Y CB 0.207 38.338 38.460 -0.548 0.000 1.248 308 Y HN 0.293 nan 8.280 nan 0.000 0.559 309 G N 4.195 113.148 108.800 0.254 0.000 3.314 309 G HA2 0.257 4.217 3.960 -0.000 0.000 0.238 309 G HA3 0.257 4.217 3.960 -0.000 0.000 0.238 309 G C -0.331 174.743 174.900 0.291 0.000 1.184 309 G CA -0.115 45.120 45.100 0.224 0.000 0.806 309 G HN 0.479 nan 8.290 nan 0.000 0.536 310 F N -1.878 118.215 119.950 0.238 0.000 2.629 310 F HA 0.828 5.355 4.527 0.000 0.000 0.316 310 F C -0.639 175.325 175.800 0.274 0.000 1.081 310 F CA -1.908 56.190 58.000 0.162 0.000 0.954 310 F CB 1.558 40.568 39.000 0.016 0.000 1.337 310 F HN -0.315 nan 8.300 nan 0.000 0.474 311 K N 2.016 122.523 120.400 0.179 0.000 2.259 311 K HA 0.521 4.841 4.320 -0.000 0.000 0.252 311 K C -2.852 173.623 176.600 -0.208 0.000 0.936 311 K CA -1.980 54.156 56.287 -0.252 0.000 0.810 311 K CB 2.249 34.510 32.500 -0.398 0.000 1.143 311 K HN 0.375 nan 8.250 nan 0.000 0.427 312 P HA 0.183 nan 4.420 nan 0.000 0.276 312 P C -1.201 176.064 177.300 -0.059 0.000 1.244 312 P CA -0.281 62.688 63.100 -0.218 0.000 0.801 312 P CB 0.529 32.057 31.700 -0.287 0.000 1.006 313 F N 1.891 121.718 119.950 -0.206 0.000 2.617 313 F HA 0.463 4.990 4.527 -0.000 0.000 0.325 313 F C -0.980 174.760 175.800 -0.100 0.000 1.179 313 F CA -0.986 56.927 58.000 -0.145 0.000 0.965 313 F CB 0.908 39.771 39.000 -0.228 0.000 1.232 313 F HN 0.066 nan 8.300 nan 0.000 0.461 314 I N 6.431 126.675 120.570 -0.544 0.000 2.337 314 I HA 0.121 4.291 4.170 -0.000 0.000 0.291 314 I C -0.526 175.349 176.117 -0.402 0.000 1.046 314 I CA -0.243 60.867 61.300 -0.316 0.000 1.324 314 I CB 0.318 38.243 38.000 -0.125 0.000 1.409 314 I HN 0.541 nan 8.210 nan 0.000 0.494 315 W N 5.848 127.012 121.300 -0.225 0.000 2.367 315 W HA 0.438 5.098 4.660 -0.000 0.000 0.369 315 W C -0.302 176.386 176.519 0.281 0.000 1.276 315 W CA -0.514 56.825 57.345 -0.010 0.000 1.415 315 W CB 1.166 30.643 29.460 0.028 0.000 1.306 315 W HN 0.319 nan 8.180 nan 0.000 0.669 316 Q N 0.991 121.028 119.800 0.394 0.000 2.372 316 Q HA 0.312 4.652 4.340 -0.000 0.000 0.273 316 Q C -0.925 175.004 176.000 -0.118 0.000 1.078 316 Q CA -1.043 54.873 55.803 0.188 0.000 0.806 316 Q CB 2.028 30.757 28.738 -0.014 0.000 1.332 316 Q HN 0.164 nan 8.270 nan 0.000 0.435 317 V N 1.255 120.908 119.914 -0.435 0.000 2.599 317 V HA 0.259 4.379 4.120 -0.000 0.000 0.300 317 V C 1.416 177.290 176.094 -0.367 0.000 1.034 317 V CA 1.850 63.651 62.300 -0.831 0.000 1.115 317 V CB 0.334 31.504 31.823 -1.087 0.000 0.934 317 V HN 1.098 nan 8.190 nan 0.000 0.485 318 G N 3.621 112.174 108.800 -0.412 0.000 2.217 318 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.246 318 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.246 318 G C 0.564 175.651 174.900 0.312 0.000 0.990 318 G CA -0.112 44.856 45.100 -0.220 0.000 0.627 318 G HN 1.372 nan 8.290 nan 0.000 0.522 319 G N 0.101 108.925 108.800 0.040 0.000 2.467 319 G HA2 0.511 4.471 3.960 -0.000 0.000 0.257 319 G HA3 0.511 4.471 3.960 -0.000 0.000 0.257 319 G C -0.018 174.977 174.900 0.160 0.000 1.227 319 G CA 0.380 45.438 45.100 -0.071 0.000 0.835 319 G HN 0.510 nan 8.290 nan 0.000 0.556 320 K N 0.041 120.673 120.400 0.386 0.000 2.087 320 K HA 0.578 4.898 4.320 -0.000 0.000 0.255 320 K C -1.524 175.335 176.600 0.431 0.000 0.988 320 K CA -0.704 55.684 56.287 0.169 0.000 0.915 320 K CB 0.917 33.425 32.500 0.012 0.000 1.043 320 K HN 0.314 nan 8.250 nan 0.000 0.457 321 F N 1.144 121.077 119.950 -0.029 0.000 2.574 321 F HA 0.316 4.843 4.527 -0.000 0.000 0.313 321 F C -1.342 174.248 175.800 -0.349 0.000 1.130 321 F CA -0.368 57.451 58.000 -0.301 0.000 0.936 321 F CB 2.134 40.653 39.000 -0.802 0.000 1.219 321 F HN 0.378 nan 8.300 nan 0.000 0.445 322 T N 5.944 119.944 114.554 -0.923 0.000 2.770 322 T HA 0.150 4.500 4.350 -0.000 0.000 0.283 322 T C -1.076 173.028 174.700 -0.994 0.000 0.988 322 T CA -0.335 61.330 62.100 -0.725 0.000 0.957 322 T CB 0.793 69.381 68.868 -0.467 0.000 0.930 322 T HN 0.625 nan 8.240 nan 0.000 0.443 323 W N 6.630 127.342 121.300 -0.980 0.000 2.365 323 W HA 0.320 4.980 4.660 0.000 0.000 0.316 323 W C -2.445 173.738 176.519 -0.559 0.000 1.164 323 W CA -2.778 54.092 57.345 -0.792 0.000 1.204 323 W CB 1.780 30.602 29.460 -1.063 0.000 1.213 323 W HN 0.465 nan 8.180 nan 0.000 0.539 324 P HA 0.003 nan 4.420 nan 0.000 0.262 324 P C 1.391 178.221 177.300 -0.783 0.000 1.304 324 P CA 0.188 62.410 63.100 -1.463 0.000 0.859 324 P CB 0.399 31.000 31.700 -1.832 0.000 1.310 325 L N 0.668 121.510 121.223 -0.635 0.000 2.013 325 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 325 L C 1.536 178.122 176.870 -0.475 0.000 1.073 325 L CA 1.986 56.541 54.840 -0.475 0.000 0.753 325 L CB -1.157 40.666 42.059 -0.394 0.000 0.890 325 L HN -0.042 nan 8.230 nan 0.000 0.432 326 D N -1.079 118.902 120.400 -0.699 0.000 2.328 326 D HA -0.045 4.595 4.640 -0.000 0.000 0.221 326 D C 1.877 177.878 176.300 -0.498 0.000 1.072 326 D CA 0.204 53.789 54.000 -0.692 0.000 0.850 326 D CB 0.006 40.118 40.800 -1.145 0.000 0.922 326 D HN 0.496 nan 8.370 nan 0.000 0.516 327 K N 0.348 120.544 120.400 -0.340 0.000 2.209 327 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 327 K C 0.419 176.923 176.600 -0.160 0.000 1.048 327 K CA 1.066 57.304 56.287 -0.082 0.000 0.940 327 K CB 0.176 32.688 32.500 0.020 0.000 0.729 327 K HN -0.121 nan 8.250 nan 0.000 0.451 328 D N 0.306 120.576 120.400 -0.216 0.000 2.402 328 D HA 0.050 4.690 4.640 -0.000 0.000 0.216 328 D C 0.403 176.524 176.300 -0.298 0.000 1.128 328 D CA -0.020 53.794 54.000 -0.310 0.000 0.833 328 D CB 0.356 41.039 40.800 -0.195 0.000 0.971 328 D HN 0.215 nan 8.370 nan 0.000 0.503 329 N N 0.245 118.886 118.700 -0.099 0.000 2.331 329 N HA -0.066 4.674 4.740 -0.000 0.000 0.180 329 N C 0.683 176.359 175.510 0.277 0.000 1.019 329 N CA 0.242 53.368 53.050 0.127 0.000 0.881 329 N CB -0.002 38.647 38.487 0.269 0.000 0.972 329 N HN 0.075 nan 8.380 nan 0.000 0.435 330 F N -0.788 119.331 119.950 0.281 0.000 2.559 330 F HA -0.331 4.196 4.527 -0.000 0.000 0.681 330 F C 0.076 175.820 175.800 -0.094 0.000 0.488 330 F CA 1.427 59.479 58.000 0.088 0.000 0.759 330 F CB -0.811 38.185 39.000 -0.007 0.000 1.634 330 F HN 0.041 nan 8.300 nan 0.000 0.264 331 E N -1.198 119.071 120.200 0.115 0.000 2.263 331 E HA 0.364 4.714 4.350 -0.000 0.000 0.268 331 E C -1.255 175.342 176.600 -0.004 0.000 0.884 331 E CA -0.841 55.497 56.400 -0.103 0.000 0.766 331 E CB 1.954 31.667 29.700 0.021 0.000 1.196 331 E HN 0.186 nan 8.360 nan 0.000 0.416 332 Y N 3.243 123.385 120.300 -0.264 0.000 2.397 332 Y HA 0.158 4.708 4.550 0.000 0.000 0.335 332 Y C -0.584 175.378 175.900 0.104 0.000 1.213 332 Y CA 0.319 58.469 58.100 0.084 0.000 1.391 332 Y CB 0.629 39.233 38.460 0.240 0.000 1.293 332 Y HN 0.498 nan 8.280 nan 0.000 0.557 333 H N 5.095 123.692 119.070 -0.788 0.000 2.771 333 H HA 0.236 4.792 4.556 0.000 0.000 0.361 333 H C -1.327 173.378 175.328 -1.038 0.000 1.108 333 H CA -0.775 54.859 56.048 -0.691 0.000 1.201 333 H CB 0.826 30.441 29.762 -0.245 0.000 1.681 333 H HN 0.739 nan 8.280 nan 0.000 0.534 334 Y N 2.797 122.828 120.300 -0.449 0.000 2.550 334 Y HA 0.053 4.603 4.550 -0.000 0.000 0.343 334 Y C -1.522 174.458 175.900 0.132 0.000 1.245 334 Y CA -1.270 56.831 58.100 0.002 0.000 1.462 334 Y CB -0.340 38.179 38.460 0.099 0.000 1.340 334 Y HN 0.485 nan 8.280 nan 0.000 0.604 335 P HA 0.017 nan 4.420 nan 0.000 0.258 335 P C 0.168 177.534 177.300 0.111 0.000 1.187 335 P CA 0.518 63.733 63.100 0.190 0.000 0.767 335 P CB 0.549 32.382 31.700 0.222 0.000 0.770 336 R N 2.507 123.017 120.500 0.017 0.000 2.048 336 R HA 0.109 4.449 4.340 -0.000 0.000 0.221 336 R C 1.539 177.639 176.300 -0.334 0.000 1.174 336 R CA 0.936 56.981 56.100 -0.090 0.000 0.971 336 R CB -0.524 29.694 30.300 -0.136 0.000 0.863 336 R HN 0.536 nan 8.270 nan 0.000 0.439 337 G N -0.056 108.514 108.800 -0.383 0.000 2.516 337 G HA2 0.191 4.151 3.960 -0.000 0.000 0.276 337 G HA3 0.191 4.151 3.960 -0.000 0.000 0.276 337 G C -0.452 174.027 174.900 -0.702 0.000 1.390 337 G CA -0.503 44.165 45.100 -0.721 0.000 1.050 337 G HN 0.206 nan 8.290 nan 0.000 0.519 338 F N 0.456 120.432 119.950 0.044 0.000 2.664 338 F HA 0.344 4.871 4.527 -0.000 0.000 0.322 338 F C -0.324 175.504 175.800 0.047 0.000 1.324 338 F CA -1.051 56.980 58.000 0.052 0.000 1.154 338 F CB 0.418 39.441 39.000 0.039 0.000 1.236 338 F HN 0.055 nan 8.300 nan 0.000 0.532 339 D N 0.000 120.472 120.400 0.120 0.000 6.856 339 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 339 D CA 0.000 54.054 54.000 0.091 0.000 0.868 339 D CB 0.000 40.827 40.800 0.046 0.000 0.688 339 D HN 0.000 nan 8.370 nan 0.000 0.683