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_A DATA FIRST_RESID 1 DATA SEQUENCE MSKVKSITRE SWILSTFPEW GSWLNEEIEQ EQVAPGTFAM WWLGCTGIWL DATA SEQUENCE KSEGGTNVCV DFWCGTGKQS HGXXXXXXXX XXXXXXXXXK LQPNLRTTPF DATA SEQUENCE VLDPFAIRQI DAVLATHDHN DHIDVNVAAA VMQNCADDVP FIGPKTCVDL DATA SEQUENCE WIGWGVPKER CIVVKPGDVV KVKDIEIHAL DAFDXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXMDDRAV NYLFKTPGGS LYHSGDSHYS NYYAKHGNEH QIDVALGSYG DATA SEQUENCE ENPRGITDKM TSADMLRMGE ALNAKVVIPF HHDIWSNFQA DPQEIRVLWE DATA SEQUENCE MKKDRLKYGF KPFIWQVGGK FTWPLDKDNF EYHYPRGFDD 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 32.600 32.600 -0.001 0.000 1.302 2 S N 0.884 116.582 115.700 -0.003 0.000 2.624 2 S HA 0.411 4.881 4.470 -0.000 0.000 0.263 2 S C 0.602 175.201 174.600 -0.003 0.000 1.287 2 S CA -0.613 57.585 58.200 -0.004 0.000 0.990 2 S CB 1.443 64.639 63.200 -0.006 0.000 0.950 2 S HN 0.797 nan 8.310 nan 0.000 0.561 3 K N -0.032 120.366 120.400 -0.003 0.000 2.097 3 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 3 K C 1.926 178.523 176.600 -0.005 0.000 1.050 3 K CA 1.100 57.386 56.287 -0.002 0.000 0.938 3 K CB -0.563 31.936 32.500 -0.002 0.000 0.718 3 K HN 0.434 nan 8.250 nan 0.000 0.442 4 V N 1.722 121.629 119.914 -0.011 0.000 2.427 4 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 4 V C 2.009 178.095 176.094 -0.013 0.000 1.051 4 V CA 1.689 63.979 62.300 -0.017 0.000 1.048 4 V CB -0.294 31.518 31.823 -0.019 0.000 0.666 4 V HN 0.275 nan 8.190 nan 0.000 0.456 5 K N 0.304 120.699 120.400 -0.008 0.000 2.098 5 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 5 K C 2.467 179.067 176.600 -0.001 0.000 1.051 5 K CA 1.371 57.654 56.287 -0.006 0.000 0.957 5 K CB -0.171 32.326 32.500 -0.005 0.000 0.738 5 K HN 0.612 nan 8.250 nan 0.000 0.447 6 S N 1.292 116.993 115.700 0.002 0.000 2.357 6 S HA -0.040 4.430 4.470 -0.000 0.000 0.221 6 S C 1.155 175.763 174.600 0.014 0.000 1.031 6 S CA 0.295 58.499 58.200 0.007 0.000 0.982 6 S CB -0.539 62.664 63.200 0.006 0.000 0.853 6 S HN 0.101 nan 8.310 nan 0.000 0.458 7 I N 3.728 124.308 120.570 0.017 0.000 2.662 7 I HA 0.084 4.254 4.170 -0.000 0.000 0.285 7 I C 0.794 176.934 176.117 0.037 0.000 1.161 7 I CA -0.048 61.272 61.300 0.033 0.000 1.415 7 I CB 0.370 38.392 38.000 0.036 0.000 1.385 7 I HN 0.422 nan 8.210 nan 0.000 0.552 8 T N 2.835 117.424 114.554 0.059 0.000 2.937 8 T HA 0.334 4.684 4.350 -0.000 0.000 0.283 8 T C 1.032 175.808 174.700 0.127 0.000 1.012 8 T CA -0.866 61.273 62.100 0.065 0.000 0.997 8 T CB 1.697 70.596 68.868 0.051 0.000 1.136 8 T HN 0.581 nan 8.240 nan 0.000 0.551 9 R N 0.309 120.888 120.500 0.132 0.000 2.091 9 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 9 R C 1.963 178.424 176.300 0.268 0.000 1.136 9 R CA 2.059 58.304 56.100 0.243 0.000 0.959 9 R CB -0.423 29.983 30.300 0.177 0.000 0.856 9 R HN 0.794 nan 8.270 nan 0.000 0.437 10 E N 0.124 120.407 120.200 0.138 0.000 2.058 10 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 10 E C 2.034 178.678 176.600 0.073 0.000 0.997 10 E CA 1.951 58.397 56.400 0.077 0.000 0.801 10 E CB -0.167 29.553 29.700 0.034 0.000 0.746 10 E HN 0.469 nan 8.360 nan 0.000 0.450 11 S N -0.164 115.593 115.700 0.095 0.000 2.383 11 S HA -0.181 4.289 4.470 -0.000 0.000 0.227 11 S C 1.897 176.570 174.600 0.121 0.000 1.026 11 S CA 0.774 59.022 58.200 0.079 0.000 0.981 11 S CB -0.666 62.576 63.200 0.070 0.000 0.818 11 S HN 0.546 nan 8.310 nan 0.000 0.472 12 W N 2.496 123.803 121.300 0.011 0.000 2.355 12 W HA 0.042 4.702 4.660 -0.000 0.000 0.309 12 W C 1.708 178.255 176.519 0.048 0.000 1.206 12 W CA 1.130 58.483 57.345 0.013 0.000 1.284 12 W CB -0.612 28.862 29.460 0.025 0.000 1.145 12 W HN 0.276 nan 8.180 nan 0.000 0.502 13 I N 0.334 120.788 120.570 -0.194 0.000 2.179 13 I HA -0.320 3.850 4.170 -0.000 0.000 0.242 13 I C 2.398 178.443 176.117 -0.121 0.000 1.088 13 I CA 1.216 62.351 61.300 -0.274 0.000 1.357 13 I CB -0.953 36.957 38.000 -0.151 0.000 1.051 13 I HN -0.019 nan 8.210 nan 0.000 0.409 14 L N 0.667 121.836 121.223 -0.089 0.000 2.081 14 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 14 L C 2.675 179.487 176.870 -0.096 0.000 1.080 14 L CA 2.251 57.042 54.840 -0.081 0.000 0.754 14 L CB -0.679 41.345 42.059 -0.059 0.000 0.893 14 L HN 0.385 nan 8.230 nan 0.000 0.433 15 S N -4.051 111.578 115.700 -0.118 0.000 2.486 15 S HA -0.012 4.458 4.470 -0.000 0.000 0.220 15 S C 1.773 176.250 174.600 -0.205 0.000 1.011 15 S CA 0.662 58.791 58.200 -0.118 0.000 0.921 15 S CB -0.290 62.870 63.200 -0.066 0.000 0.785 15 S HN 0.342 nan 8.310 nan 0.000 0.517 16 T N 1.362 115.683 114.554 -0.389 0.000 2.937 16 T HA 0.324 4.674 4.350 -0.000 0.000 0.260 16 T C -0.047 174.210 174.700 -0.737 0.000 1.051 16 T CA 0.610 62.300 62.100 -0.684 0.000 1.141 16 T CB -0.246 67.870 68.868 -1.254 0.000 0.879 16 T HN 0.390 nan 8.240 nan 0.000 0.459 17 F N 1.755 121.544 119.950 -0.269 0.000 2.507 17 F HA 0.481 5.008 4.527 -0.000 0.000 0.327 17 F C -2.050 173.645 175.800 -0.175 0.000 1.068 17 F CA -2.783 55.076 58.000 -0.236 0.000 0.965 17 F CB 0.692 39.486 39.000 -0.343 0.000 1.192 17 F HN -0.166 nan 8.300 nan 0.000 0.476 18 P HA 0.145 nan 4.420 nan 0.000 0.272 18 P C -0.091 177.292 177.300 0.139 0.000 1.230 18 P CA -0.136 63.043 63.100 0.131 0.000 0.788 18 P CB 1.120 32.901 31.700 0.135 0.000 0.949 19 E N 0.608 120.930 120.200 0.203 0.000 2.070 19 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 19 E C 1.383 178.137 176.600 0.257 0.000 1.004 19 E CA 1.982 58.483 56.400 0.167 0.000 0.805 19 E CB -0.476 29.379 29.700 0.259 0.000 0.744 19 E HN 0.558 nan 8.360 nan 0.000 0.451 20 W N 0.203 121.504 121.300 0.001 0.000 2.905 20 W HA 0.291 4.950 4.660 -0.000 0.000 0.251 20 W C 1.547 178.098 176.519 0.053 0.000 1.305 20 W CA 0.982 58.324 57.345 -0.005 0.000 1.465 20 W CB -0.551 28.931 29.460 0.037 0.000 1.122 20 W HN 0.287 nan 8.180 nan 0.000 0.659 21 G N 0.891 109.843 108.800 0.253 0.000 2.596 21 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.304 21 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.304 21 G C 0.992 176.008 174.900 0.192 0.000 1.189 21 G CA 1.630 46.830 45.100 0.167 0.000 0.986 21 G HN 0.513 nan 8.290 nan 0.000 0.548 22 S N -0.503 115.296 115.700 0.164 0.000 2.602 22 S HA 0.215 4.685 4.470 -0.000 0.000 0.240 22 S C 1.369 176.048 174.600 0.131 0.000 0.992 22 S CA 0.794 59.064 58.200 0.117 0.000 0.971 22 S CB -0.002 63.229 63.200 0.053 0.000 0.855 22 S HN 0.905 nan 8.310 nan 0.000 0.481 23 W N 1.792 123.113 121.300 0.035 0.000 2.335 23 W HA -0.143 4.517 4.660 -0.000 0.000 0.311 23 W C 1.338 177.864 176.519 0.013 0.000 1.213 23 W CA 0.807 58.157 57.345 0.008 0.000 1.274 23 W CB -0.510 28.934 29.460 -0.027 0.000 1.148 23 W HN 0.477 nan 8.180 nan 0.000 0.498 24 L N 1.975 123.391 121.223 0.322 0.000 2.109 24 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 24 L C 1.994 178.688 176.870 -0.293 0.000 1.086 24 L CA 2.234 57.127 54.840 0.088 0.000 0.760 24 L CB -1.230 40.964 42.059 0.225 0.000 0.910 24 L HN -0.073 nan 8.230 nan 0.000 0.437 25 N N -0.247 118.311 118.700 -0.236 0.000 2.036 25 N HA -0.247 4.493 4.740 -0.000 0.000 0.195 25 N C 1.660 176.954 175.510 -0.360 0.000 1.037 25 N CA 2.014 54.855 53.050 -0.349 0.000 0.855 25 N CB -0.164 38.211 38.487 -0.187 0.000 1.033 25 N HN 0.450 nan 8.380 nan 0.000 0.423 26 E N 0.319 120.353 120.200 -0.278 0.000 2.106 26 E HA -0.187 4.162 4.350 -0.000 0.000 0.192 26 E C 1.796 178.199 176.600 -0.330 0.000 0.984 26 E CA 0.732 56.964 56.400 -0.280 0.000 0.806 26 E CB -0.011 29.528 29.700 -0.268 0.000 0.750 26 E HN 0.421 nan 8.360 nan 0.000 0.458 27 E N 0.674 120.635 120.200 -0.399 0.000 2.077 27 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 27 E C 1.994 178.406 176.600 -0.313 0.000 0.989 27 E CA 0.918 57.127 56.400 -0.318 0.000 0.800 27 E CB 0.014 29.571 29.700 -0.238 0.000 0.746 27 E HN 0.242 nan 8.360 nan 0.000 0.452 28 I N 0.756 120.945 120.570 -0.636 0.000 2.252 28 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 28 I C 2.587 178.456 176.117 -0.413 0.000 1.102 28 I CA 1.082 61.859 61.300 -0.873 0.000 1.385 28 I CB -0.244 36.885 38.000 -1.452 0.000 1.064 28 I HN 0.183 nan 8.210 nan 0.000 0.414 29 E N 0.814 120.807 120.200 -0.346 0.000 2.077 29 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 29 E C 2.085 178.621 176.600 -0.107 0.000 0.989 29 E CA 1.352 57.638 56.400 -0.191 0.000 0.800 29 E CB 0.087 29.681 29.700 -0.178 0.000 0.746 29 E HN 0.528 nan 8.360 nan 0.000 0.452 30 Q N 0.075 119.807 119.800 -0.114 0.000 2.424 30 Q HA -0.014 4.326 4.340 -0.000 0.000 0.204 30 Q C -0.051 175.948 176.000 -0.002 0.000 0.933 30 Q CA -0.027 55.740 55.803 -0.061 0.000 0.929 30 Q CB 0.421 29.105 28.738 -0.089 0.000 1.037 30 Q HN 0.059 nan 8.270 nan 0.000 0.511 31 E N 1.884 122.108 120.200 0.039 0.000 2.406 31 E HA -0.084 4.266 4.350 -0.000 0.000 0.258 31 E C -0.632 176.046 176.600 0.130 0.000 1.043 31 E CA 0.350 56.839 56.400 0.148 0.000 0.929 31 E CB 0.406 30.324 29.700 0.363 0.000 0.969 31 E HN -0.036 nan 8.360 nan 0.000 0.462 32 Q N 4.129 123.987 119.800 0.097 0.000 2.571 32 Q HA 0.170 4.510 4.340 -0.000 0.000 0.222 32 Q C -0.748 175.302 176.000 0.083 0.000 1.167 32 Q CA -0.504 55.345 55.803 0.077 0.000 0.966 32 Q CB 0.956 29.722 28.738 0.046 0.000 1.274 32 Q HN 0.376 nan 8.270 nan 0.000 0.552 33 V N 2.305 122.287 119.914 0.112 0.000 2.450 33 V HA 0.038 4.158 4.120 -0.000 0.000 0.281 33 V C 0.812 176.947 176.094 0.069 0.000 1.019 33 V CA -0.198 62.165 62.300 0.105 0.000 1.062 33 V CB 0.069 31.985 31.823 0.155 0.000 0.979 33 V HN 0.666 nan 8.190 nan 0.000 0.477 34 A N 9.441 132.282 122.820 0.035 0.000 2.483 34 A HA 0.469 4.789 4.320 -0.000 0.000 0.238 34 A C -1.809 175.791 177.584 0.027 0.000 1.070 34 A CA -1.049 50.997 52.037 0.016 0.000 0.770 34 A CB -0.227 18.763 19.000 -0.016 0.000 1.008 34 A HN 0.694 nan 8.150 nan 0.000 0.497 35 P HA 0.195 nan 4.420 nan 0.000 0.269 35 P C 0.887 178.200 177.300 0.022 0.000 1.209 35 P CA 1.461 64.582 63.100 0.035 0.000 0.776 35 P CB 0.697 32.413 31.700 0.027 0.000 0.876 36 G N 1.014 109.841 108.800 0.046 0.000 2.179 36 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.260 36 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.260 36 G C 0.220 175.134 174.900 0.023 0.000 0.977 36 G CA 0.552 45.672 45.100 0.034 0.000 0.641 36 G HN 0.958 nan 8.290 nan 0.000 0.533 37 T N -1.485 113.093 114.554 0.040 0.000 2.901 37 T HA 0.799 5.149 4.350 -0.000 0.000 0.293 37 T C -0.476 174.321 174.700 0.162 0.000 1.084 37 T CA -0.365 61.738 62.100 0.005 0.000 1.008 37 T CB 2.565 71.363 68.868 -0.116 0.000 1.170 37 T HN 1.534 nan 8.240 nan 0.000 0.509 38 F N -0.092 119.936 119.950 0.130 0.000 2.563 38 F HA 0.924 5.451 4.527 -0.000 0.000 0.316 38 F C -0.642 175.185 175.800 0.045 0.000 1.076 38 F CA -1.503 56.560 58.000 0.106 0.000 0.921 38 F CB 1.272 40.347 39.000 0.127 0.000 1.209 38 F HN 0.894 nan 8.300 nan 0.000 0.462 39 A N 5.381 128.365 122.820 0.273 0.000 2.337 39 A HA 0.897 5.217 4.320 -0.000 0.000 0.329 39 A C -0.669 176.954 177.584 0.065 0.000 1.146 39 A CA -0.802 51.219 52.037 -0.026 0.000 0.800 39 A CB 1.297 20.167 19.000 -0.217 0.000 1.220 39 A HN 1.066 nan 8.150 nan 0.000 0.472 40 M N 0.776 120.299 119.600 -0.129 0.000 2.484 40 M HA 0.695 5.175 4.480 -0.000 0.000 0.289 40 M C -2.064 174.337 176.300 0.168 0.000 1.206 40 M CA -0.506 54.914 55.300 0.200 0.000 0.892 40 M CB 1.922 34.772 32.600 0.416 0.000 1.712 40 M HN 0.664 nan 8.290 nan 0.000 0.462 41 W N 1.714 123.334 121.300 0.534 0.000 2.702 41 W HA 0.347 5.007 4.660 -0.000 0.000 0.331 41 W C -1.470 175.163 176.519 0.190 0.000 1.049 41 W CA -0.491 57.080 57.345 0.376 0.000 1.230 41 W CB 1.840 31.419 29.460 0.199 0.000 1.408 41 W HN 0.786 nan 8.180 nan 0.000 0.492 42 W N 4.996 126.036 121.300 -0.434 0.000 2.437 42 W HA 0.294 4.954 4.660 -0.000 0.000 0.312 42 W C 0.158 176.509 176.519 -0.279 0.000 1.242 42 W CA -0.723 56.258 57.345 -0.606 0.000 1.340 42 W CB 0.275 28.912 29.460 -1.371 0.000 1.327 42 W HN 0.339 nan 8.180 nan 0.000 0.476 43 L N 6.449 127.748 121.223 0.127 0.000 2.591 43 L HA 0.316 4.656 4.340 -0.000 0.000 0.228 43 L C 1.228 177.969 176.870 -0.216 0.000 1.133 43 L CA 0.491 55.292 54.840 -0.065 0.000 0.880 43 L CB -1.064 40.974 42.059 -0.033 0.000 1.033 43 L HN 0.654 nan 8.230 nan 0.000 0.450 44 G N -1.599 106.914 108.800 -0.479 0.000 2.617 44 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.686 44 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.686 44 G C -0.012 174.749 174.900 -0.232 0.000 1.214 44 G CA -0.771 43.946 45.100 -0.638 0.000 0.796 44 G HN 0.141 nan 8.290 nan 0.000 0.654 45 C N -0.654 118.460 119.300 -0.309 0.000 2.297 45 C HA -0.316 4.144 4.460 -0.000 0.000 0.129 45 C C 2.719 177.563 174.990 -0.243 0.000 0.960 45 C CA 3.785 62.554 59.018 -0.415 0.000 0.971 45 C CB -1.176 26.199 27.740 -0.608 0.000 3.216 45 C HN 2.826 nan 8.230 nan 0.000 1.035 46 T N 0.143 114.456 114.554 -0.402 0.000 3.129 46 T HA 0.467 4.817 4.350 -0.000 0.000 0.267 46 T C 0.533 175.415 174.700 0.303 0.000 1.018 46 T CA 1.029 62.889 62.100 -0.400 0.000 0.903 46 T CB -0.115 68.528 68.868 -0.376 0.000 1.067 46 T HN 1.770 nan 8.240 nan 0.000 0.549 47 G N 2.206 111.196 108.800 0.316 0.000 2.354 47 G HA2 0.502 4.462 3.960 -0.000 0.000 0.266 47 G HA3 0.502 4.462 3.960 -0.000 0.000 0.266 47 G C -0.515 174.662 174.900 0.462 0.000 1.242 47 G CA -0.315 45.027 45.100 0.403 0.000 0.923 47 G HN 0.435 nan 8.290 nan 0.000 0.476 48 I N 3.140 123.958 120.570 0.413 0.000 2.447 48 I HA 0.275 4.445 4.170 -0.000 0.000 0.287 48 I C -0.750 175.506 176.117 0.231 0.000 1.023 48 I CA -1.344 60.189 61.300 0.388 0.000 1.083 48 I CB 1.860 40.131 38.000 0.451 0.000 1.245 48 I HN 0.539 nan 8.210 nan 0.000 0.434 49 W N 8.075 129.463 121.300 0.147 0.000 2.361 49 W HA 0.460 5.120 4.660 -0.000 0.000 0.309 49 W C -1.586 175.088 176.519 0.258 0.000 1.122 49 W CA -0.662 56.750 57.345 0.111 0.000 1.208 49 W CB 1.759 31.251 29.460 0.054 0.000 1.246 49 W HN 0.328 nan 8.180 nan 0.000 0.490 50 L N 6.656 127.905 121.223 0.042 0.000 2.362 50 L HA 0.479 4.819 4.340 -0.000 0.000 0.275 50 L C -0.996 175.991 176.870 0.196 0.000 0.998 50 L CA -0.531 54.362 54.840 0.088 0.000 0.820 50 L CB 1.704 43.551 42.059 -0.353 0.000 1.270 50 L HN 0.426 nan 8.230 nan 0.000 0.415 51 K N 3.226 123.868 120.400 0.403 0.000 2.502 51 K HA 0.551 4.870 4.320 -0.000 0.000 0.254 51 K C -0.446 176.314 176.600 0.266 0.000 0.947 51 K CA -0.394 56.119 56.287 0.378 0.000 0.834 51 K CB 1.231 34.089 32.500 0.597 0.000 1.112 51 K HN 0.850 nan 8.250 nan 0.000 0.427 52 S N 1.928 117.727 115.700 0.165 0.000 2.634 52 S HA 0.018 4.488 4.470 -0.000 0.000 0.261 52 S C 1.194 175.891 174.600 0.163 0.000 1.271 52 S CA -0.038 58.254 58.200 0.153 0.000 0.985 52 S CB 1.048 64.301 63.200 0.088 0.000 0.968 52 S HN 0.790 nan 8.310 nan 0.000 0.568 53 E N 0.132 120.421 120.200 0.149 0.000 2.150 53 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 53 E C 1.491 178.147 176.600 0.093 0.000 0.985 53 E CA 0.964 57.435 56.400 0.119 0.000 0.814 53 E CB -0.900 28.864 29.700 0.107 0.000 0.752 53 E HN 0.772 nan 8.360 nan 0.000 0.466 54 G N 0.205 109.055 108.800 0.084 0.000 3.262 54 G HA2 0.257 4.217 3.960 -0.000 0.000 0.228 54 G HA3 0.257 4.217 3.960 -0.000 0.000 0.228 54 G C 1.001 175.941 174.900 0.067 0.000 1.197 54 G CA -0.078 45.061 45.100 0.065 0.000 0.819 54 G HN 0.543 nan 8.290 nan 0.000 0.531 55 G N -0.400 108.453 108.800 0.088 0.000 2.148 55 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.254 55 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.254 55 G C 0.410 175.365 174.900 0.092 0.000 0.981 55 G CA 0.374 45.532 45.100 0.096 0.000 0.670 55 G HN 0.618 nan 8.290 nan 0.000 0.528 56 T N 1.867 116.466 114.554 0.076 0.000 2.834 56 T HA 0.383 4.733 4.350 -0.000 0.000 0.298 56 T C 0.303 175.034 174.700 0.051 0.000 0.966 56 T CA -0.151 61.974 62.100 0.042 0.000 1.141 56 T CB 0.738 69.613 68.868 0.012 0.000 0.905 56 T HN 0.320 nan 8.240 nan 0.000 0.535 57 N N 2.560 121.278 118.700 0.029 0.000 2.419 57 N HA 0.474 5.214 4.740 -0.000 0.000 0.277 57 N C -1.059 174.245 175.510 -0.344 0.000 1.006 57 N CA -0.351 52.695 53.050 -0.006 0.000 0.923 57 N CB 2.033 40.671 38.487 0.252 0.000 1.140 57 N HN 0.276 nan 8.380 nan 0.000 0.488 58 V N 1.671 121.216 119.914 -0.615 0.000 2.577 58 V HA 0.262 4.382 4.120 -0.000 0.000 0.303 58 V C -0.565 174.947 176.094 -0.971 0.000 1.042 58 V CA -0.816 61.081 62.300 -0.672 0.000 0.872 58 V CB 2.212 33.754 31.823 -0.469 0.000 0.998 58 V HN 0.756 nan 8.190 nan 0.000 0.423 59 C N 6.961 125.749 119.300 -0.854 0.000 2.281 59 C HA 0.825 5.285 4.460 -0.000 0.000 0.323 59 C C -0.382 174.433 174.990 -0.292 0.000 1.270 59 C CA -0.228 58.374 59.018 -0.694 0.000 1.559 59 C CB 0.050 27.361 27.740 -0.715 0.000 2.239 59 C HN 0.696 nan 8.230 nan 0.000 0.488 60 V N 6.076 125.900 119.914 -0.150 0.000 2.495 60 V HA 0.496 4.616 4.120 -0.000 0.000 0.298 60 V C -0.006 176.182 176.094 0.156 0.000 1.031 60 V CA -0.295 61.988 62.300 -0.028 0.000 0.871 60 V CB 1.628 33.375 31.823 -0.127 0.000 0.988 60 V HN 0.911 nan 8.190 nan 0.000 0.432 61 D N 1.569 122.102 120.400 0.222 0.000 2.811 61 D HA -0.219 4.421 4.640 -0.000 0.000 0.231 61 D C -0.321 176.200 176.300 0.368 0.000 1.157 61 D CA 0.865 55.050 54.000 0.308 0.000 0.716 61 D CB -0.832 40.182 40.800 0.358 0.000 1.077 61 D HN 0.446 nan 8.370 nan 0.000 0.428 62 F N 0.769 120.834 119.950 0.191 0.000 2.494 62 F HA 0.339 4.865 4.527 -0.000 0.000 0.369 62 F C -0.062 175.871 175.800 0.221 0.000 1.098 62 F CA -1.109 56.996 58.000 0.175 0.000 1.154 62 F CB 0.128 39.218 39.000 0.149 0.000 1.103 62 F HN 0.078 nan 8.300 nan 0.000 0.549 63 W N 7.775 129.017 121.300 -0.096 0.000 2.362 63 W HA 0.428 5.088 4.660 -0.000 0.000 0.316 63 W C -1.174 175.119 176.519 -0.376 0.000 1.024 63 W CA -1.302 55.900 57.345 -0.239 0.000 1.270 63 W CB 1.217 30.560 29.460 -0.196 0.000 1.273 63 W HN 0.478 nan 8.180 nan 0.000 0.424 64 C N 5.814 124.632 119.300 -0.803 0.000 2.469 64 C HA 0.568 5.028 4.460 -0.000 0.000 0.298 64 C C 1.143 175.779 174.990 -0.591 0.000 1.436 64 C CA -0.137 58.550 59.018 -0.551 0.000 1.783 64 C CB -1.453 26.065 27.740 -0.371 0.000 2.726 64 C HN 0.774 nan 8.230 nan 0.000 0.541 65 G N 0.087 107.998 108.800 -1.482 0.000 2.753 65 G HA2 0.669 4.629 3.960 -0.000 0.000 0.285 65 G HA3 0.669 4.629 3.960 -0.000 0.000 0.285 65 G C -0.644 173.686 174.900 -0.950 0.000 1.344 65 G CA 0.025 44.516 45.100 -1.016 0.000 1.050 65 G HN 0.265 nan 8.290 nan 0.000 0.532 66 T N -2.723 111.695 114.554 -0.226 0.000 2.812 66 T HA 0.641 4.991 4.350 -0.000 0.000 0.294 66 T C 0.661 175.656 174.700 0.493 0.000 1.159 66 T CA 0.428 62.592 62.100 0.106 0.000 1.008 66 T CB 1.203 70.095 68.868 0.040 0.000 1.289 66 T HN 0.888 nan 8.240 nan 0.000 0.514 67 G N 0.886 110.022 108.800 0.560 0.000 2.714 67 G HA2 0.421 4.381 3.960 -0.000 0.000 0.197 67 G HA3 0.421 4.381 3.960 -0.000 0.000 0.197 67 G C -0.581 174.462 174.900 0.238 0.000 1.449 67 G CA -0.487 44.936 45.100 0.538 0.000 1.065 67 G HN 0.700 nan 8.290 nan 0.000 0.575 68 K N 0.685 121.171 120.400 0.144 0.000 2.447 68 K HA 0.051 4.371 4.320 -0.000 0.000 0.281 68 K C 0.600 177.224 176.600 0.040 0.000 1.031 68 K CA 0.433 56.750 56.287 0.050 0.000 1.019 68 K CB 1.281 33.771 32.500 -0.017 0.000 0.918 68 K HN 0.493 nan 8.250 nan 0.000 0.476 69 Q N 0.471 120.284 119.800 0.022 0.000 2.217 69 Q HA 0.074 4.414 4.340 -0.000 0.000 0.217 69 Q C -0.025 175.979 176.000 0.006 0.000 0.844 69 Q CA -0.092 55.719 55.803 0.015 0.000 0.957 69 Q CB 0.985 29.729 28.738 0.009 0.000 1.127 69 Q HN 0.563 nan 8.270 nan 0.000 0.503 70 S N -2.055 113.636 115.700 -0.016 0.000 2.578 70 S HA 0.212 4.682 4.470 -0.000 0.000 0.272 70 S C -0.584 173.988 174.600 -0.046 0.000 1.145 70 S CA -0.591 57.612 58.200 0.005 0.000 0.835 70 S CB 0.666 63.891 63.200 0.041 0.000 1.104 70 S HN 0.248 nan 8.310 nan 0.000 0.458 71 H N 1.581 120.666 119.070 0.026 0.000 2.436 71 H HA 0.386 4.942 4.556 -0.000 0.000 0.294 71 H C 1.465 176.803 175.328 0.018 0.000 1.048 71 H CA 1.638 57.699 56.048 0.022 0.000 1.353 71 H CB -0.196 29.578 29.762 0.020 0.000 1.414 71 H HN 1.158 nan 8.280 nan 0.000 0.536 91 L N 3.748 124.968 121.223 -0.005 0.000 2.287 91 L HA 0.386 4.726 4.340 -0.000 0.000 0.280 91 L C -0.139 176.723 176.870 -0.013 0.000 1.055 91 L CA -0.274 54.563 54.840 -0.004 0.000 0.863 91 L CB 1.270 43.334 42.059 0.008 0.000 1.245 91 L HN 0.461 nan 8.230 nan 0.000 0.432 92 Q N 5.338 125.121 119.800 -0.029 0.000 2.333 92 Q HA 0.399 4.739 4.340 -0.000 0.000 0.268 92 Q C -2.246 173.722 176.000 -0.054 0.000 1.007 92 Q CA -1.773 54.001 55.803 -0.047 0.000 0.810 92 Q CB 2.412 31.108 28.738 -0.070 0.000 1.264 92 Q HN 0.229 nan 8.270 nan 0.000 0.452 93 P HA 0.091 nan 4.420 nan 0.000 0.208 93 P C -1.291 176.007 177.300 -0.004 0.000 1.837 93 P CA -0.335 62.748 63.100 -0.027 0.000 0.953 93 P CB -0.395 31.302 31.700 -0.006 0.000 1.870 94 N N 2.287 120.960 118.700 -0.044 0.000 2.420 94 N HA 0.175 4.915 4.740 -0.000 0.000 0.249 94 N C -0.830 174.790 175.510 0.184 0.000 1.033 94 N CA -0.393 52.645 53.050 -0.021 0.000 0.944 94 N CB 1.127 39.326 38.487 -0.479 0.000 1.113 94 N HN 0.130 nan 8.380 nan 0.000 0.502 95 L N 1.172 122.608 121.223 0.356 0.000 2.341 95 L HA 0.450 4.790 4.340 -0.000 0.000 0.278 95 L C 0.906 178.047 176.870 0.451 0.000 1.005 95 L CA -0.918 54.138 54.840 0.360 0.000 0.818 95 L CB 2.119 44.295 42.059 0.195 0.000 1.259 95 L HN 0.364 nan 8.230 nan 0.000 0.418 96 R N 1.174 121.902 120.500 0.381 0.000 2.446 96 R HA 0.039 4.379 4.340 -0.000 0.000 0.325 96 R C 0.564 176.902 176.300 0.063 0.000 0.997 96 R CA 0.336 56.509 56.100 0.121 0.000 1.010 96 R CB 0.501 30.843 30.300 0.071 0.000 0.946 96 R HN 0.834 nan 8.270 nan 0.000 0.422 97 T N -0.725 113.832 114.554 0.004 0.000 3.086 97 T HA 0.078 4.428 4.350 -0.000 0.000 0.250 97 T C 0.369 175.032 174.700 -0.063 0.000 1.074 97 T CA -0.126 61.981 62.100 0.012 0.000 0.988 97 T CB 0.397 69.296 68.868 0.051 0.000 0.988 97 T HN 0.362 nan 8.240 nan 0.000 0.530 98 T N 4.730 119.190 114.554 -0.157 0.000 2.824 98 T HA 0.539 4.889 4.350 -0.000 0.000 0.280 98 T C -2.504 172.073 174.700 -0.206 0.000 0.995 98 T CA -1.307 60.645 62.100 -0.247 0.000 1.009 98 T CB 1.937 70.552 68.868 -0.422 0.000 0.955 98 T HN 0.126 nan 8.240 nan 0.000 0.452 99 P HA 0.371 nan 4.420 nan 0.000 0.279 99 P C -0.935 176.249 177.300 -0.192 0.000 1.282 99 P CA -0.681 62.399 63.100 -0.034 0.000 0.788 99 P CB 0.580 32.290 31.700 0.016 0.000 1.139 100 F N -0.242 119.596 119.950 -0.187 0.000 2.391 100 F HA 0.099 4.626 4.527 -0.000 0.000 0.359 100 F C 1.482 177.091 175.800 -0.318 0.000 1.122 100 F CA -0.258 57.614 58.000 -0.213 0.000 1.120 100 F CB 0.716 39.652 39.000 -0.107 0.000 1.142 100 F HN 0.010 nan 8.300 nan 0.000 0.483 101 V N 1.408 121.064 119.914 -0.430 0.000 3.174 101 V HA 0.245 4.365 4.120 -0.000 0.000 0.254 101 V C -0.012 176.010 176.094 -0.120 0.000 1.120 101 V CA 0.368 62.218 62.300 -0.750 0.000 1.114 101 V CB -0.007 31.070 31.823 -1.245 0.000 0.756 101 V HN 0.470 nan 8.190 nan 0.000 0.467 102 L N 1.458 122.697 121.223 0.027 0.000 2.410 102 L HA 0.677 5.017 4.340 -0.000 0.000 0.270 102 L C -1.148 175.897 176.870 0.292 0.000 0.983 102 L CA -0.314 54.604 54.840 0.130 0.000 0.822 102 L CB 1.820 43.878 42.059 -0.001 0.000 1.285 102 L HN 0.120 nan 8.230 nan 0.000 0.409 103 D N 6.354 126.888 120.400 0.222 0.000 2.339 103 D HA 0.257 4.897 4.640 -0.000 0.000 0.241 103 D C -1.755 174.699 176.300 0.257 0.000 1.183 103 D CA -2.008 52.137 54.000 0.241 0.000 0.859 103 D CB 1.716 42.626 40.800 0.185 0.000 1.067 103 D HN 0.329 nan 8.370 nan 0.000 0.484 104 P HA -0.130 nan 4.420 nan 0.000 0.218 104 P C 1.226 178.513 177.300 -0.021 0.000 1.149 104 P CA 0.838 64.043 63.100 0.174 0.000 0.817 104 P CB -0.021 31.613 31.700 -0.110 0.000 0.785 105 F N 0.036 120.035 119.950 0.081 0.000 2.748 105 F HA 0.139 4.666 4.527 -0.000 0.000 0.299 105 F C 2.315 178.138 175.800 0.039 0.000 1.154 105 F CA 0.657 58.686 58.000 0.047 0.000 1.446 105 F CB -0.729 38.278 39.000 0.012 0.000 1.112 105 F HN -0.043 nan 8.300 nan 0.000 0.584 106 A N -0.269 122.656 122.820 0.175 0.000 2.348 106 A HA 0.277 4.597 4.320 -0.000 0.000 0.224 106 A C 0.850 178.453 177.584 0.031 0.000 1.227 106 A CA -0.252 51.838 52.037 0.088 0.000 0.885 106 A CB -0.548 18.490 19.000 0.064 0.000 0.933 106 A HN 0.197 nan 8.150 nan 0.000 0.506 107 I N 0.818 121.418 120.570 0.050 0.000 2.587 107 I HA 0.073 4.243 4.170 -0.000 0.000 0.284 107 I C 1.314 177.463 176.117 0.053 0.000 1.134 107 I CA -0.231 61.098 61.300 0.049 0.000 1.410 107 I CB 0.694 38.788 38.000 0.157 0.000 1.392 107 I HN 0.240 nan 8.210 nan 0.000 0.545 108 R N 3.875 124.396 120.500 0.034 0.000 2.306 108 R HA 0.192 4.532 4.340 -0.000 0.000 0.183 108 R C -0.008 176.320 176.300 0.046 0.000 0.937 108 R CA 0.371 56.490 56.100 0.032 0.000 1.118 108 R CB 0.090 30.395 30.300 0.008 0.000 1.224 108 R HN 0.581 nan 8.270 nan 0.000 0.597 109 Q N 1.164 120.999 119.800 0.058 0.000 2.360 109 Q HA 0.509 4.849 4.340 -0.000 0.000 0.254 109 Q C -0.776 175.326 176.000 0.171 0.000 0.975 109 Q CA -0.013 55.839 55.803 0.081 0.000 0.912 109 Q CB 1.769 30.542 28.738 0.059 0.000 1.212 109 Q HN 0.145 nan 8.270 nan 0.000 0.452 110 I N 1.101 121.724 120.570 0.088 0.000 2.827 110 I HA 0.206 4.376 4.170 -0.000 0.000 0.298 110 I C -0.675 175.396 176.117 -0.075 0.000 1.235 110 I CA -0.291 61.017 61.300 0.014 0.000 1.021 110 I CB 2.326 40.303 38.000 -0.038 0.000 1.259 110 I HN 0.577 nan 8.210 nan 0.000 0.427 111 D N 4.932 125.246 120.400 -0.143 0.000 2.455 111 D HA 0.348 4.988 4.640 -0.000 0.000 0.228 111 D C -0.140 176.042 176.300 -0.197 0.000 1.070 111 D CA 0.367 54.286 54.000 -0.135 0.000 0.881 111 D CB 1.495 42.236 40.800 -0.099 0.000 1.087 111 D HN 0.474 nan 8.370 nan 0.000 0.498 112 A N 0.632 123.281 122.820 -0.286 0.000 2.577 112 A HA 0.493 4.813 4.320 -0.000 0.000 0.297 112 A C -1.334 175.989 177.584 -0.434 0.000 1.060 112 A CA -0.519 51.317 52.037 -0.336 0.000 0.697 112 A CB 1.577 20.427 19.000 -0.250 0.000 1.281 112 A HN -0.106 nan 8.150 nan 0.000 0.402 113 V N 2.359 121.948 119.914 -0.541 0.000 2.398 113 V HA 0.621 4.741 4.120 -0.000 0.000 0.286 113 V C -0.567 175.365 176.094 -0.270 0.000 1.026 113 V CA -0.277 61.727 62.300 -0.493 0.000 0.868 113 V CB 1.046 32.366 31.823 -0.839 0.000 0.982 113 V HN 0.734 nan 8.190 nan 0.000 0.443 114 L N 3.811 124.992 121.223 -0.069 0.000 2.341 114 L HA 0.966 5.306 4.340 -0.000 0.000 0.267 114 L C -0.025 177.040 176.870 0.324 0.000 1.009 114 L CA -0.282 54.601 54.840 0.072 0.000 0.819 114 L CB 2.162 44.086 42.059 -0.224 0.000 1.323 114 L HN 0.772 nan 8.230 nan 0.000 0.425 115 A N -0.479 122.622 122.820 0.468 0.000 2.455 115 A HA 0.580 4.900 4.320 -0.000 0.000 0.300 115 A C 0.359 178.176 177.584 0.387 0.000 1.040 115 A CA 0.172 52.433 52.037 0.372 0.000 0.697 115 A CB 1.306 20.416 19.000 0.185 0.000 1.265 115 A HN 0.820 nan 8.150 nan 0.000 0.407 116 T N -0.561 114.170 114.554 0.295 0.000 2.851 116 T HA 0.207 4.557 4.350 -0.000 0.000 0.262 116 T C 0.638 175.398 174.700 0.100 0.000 1.043 116 T CA 1.645 63.834 62.100 0.150 0.000 1.140 116 T CB -0.638 68.359 68.868 0.213 0.000 0.872 116 T HN 1.245 nan 8.240 nan 0.000 0.446 117 H N -1.156 117.847 119.070 -0.112 0.000 3.042 117 H HA 0.516 5.072 4.556 -0.000 0.000 0.346 117 H C -0.438 174.829 175.328 -0.101 0.000 1.294 117 H CA -0.596 55.365 56.048 -0.144 0.000 1.141 117 H CB 0.602 30.254 29.762 -0.184 0.000 1.872 117 H HN -0.016 nan 8.280 nan 0.000 0.541 118 D N -0.537 119.788 120.400 -0.125 0.000 2.371 118 D HA -0.134 4.506 4.640 -0.000 0.000 0.234 118 D C 0.127 176.346 176.300 -0.136 0.000 1.049 118 D CA 0.151 54.041 54.000 -0.183 0.000 0.907 118 D CB -0.396 40.296 40.800 -0.181 0.000 0.891 118 D HN 0.570 nan 8.370 nan 0.000 0.531 119 H N 1.273 120.172 119.070 -0.284 0.000 2.948 119 H HA -0.052 4.504 4.556 -0.000 0.000 0.351 119 H C 1.173 176.462 175.328 -0.065 0.000 1.079 119 H CA 0.485 56.442 56.048 -0.152 0.000 1.407 119 H CB 0.983 30.641 29.762 -0.172 0.000 1.373 119 H HN 0.009 nan 8.280 nan 0.000 0.605 120 N N 2.370 120.950 118.700 -0.200 0.000 2.091 120 N HA -0.206 4.534 4.740 -0.000 0.000 0.193 120 N C 0.444 175.898 175.510 -0.094 0.000 1.021 120 N CA 2.090 55.120 53.050 -0.034 0.000 0.862 120 N CB -0.024 38.415 38.487 -0.080 0.000 1.018 120 N HN 0.575 nan 8.380 nan 0.000 0.429 121 D N -1.603 118.694 120.400 -0.171 0.000 2.336 121 D HA -0.008 4.632 4.640 -0.000 0.000 0.229 121 D C 0.535 176.314 176.300 -0.868 0.000 1.061 121 D CA 0.523 53.882 54.000 -1.068 0.000 0.875 121 D CB -0.135 40.195 40.800 -0.783 0.000 0.904 121 D HN 0.600 nan 8.370 nan 0.000 0.525 122 H N -0.854 118.091 119.070 -0.208 0.000 3.360 122 H HA 0.340 4.896 4.556 -0.000 0.000 0.262 122 H C 0.211 175.590 175.328 0.086 0.000 1.149 122 H CA -0.136 55.874 56.048 -0.063 0.000 1.181 122 H CB 2.134 31.761 29.762 -0.224 0.000 1.564 122 H HN 0.087 nan 8.280 nan 0.000 0.565 123 I N 1.267 121.983 120.570 0.243 0.000 2.686 123 I HA 0.256 4.426 4.170 -0.000 0.000 0.295 123 I C -1.658 174.726 176.117 0.445 0.000 1.114 123 I CA -0.613 60.868 61.300 0.301 0.000 1.038 123 I CB 2.934 40.969 38.000 0.059 0.000 1.238 123 I HN -0.098 nan 8.210 nan 0.000 0.420 124 D N 5.492 126.151 120.400 0.431 0.000 2.863 124 D HA 0.237 4.877 4.640 -0.000 0.000 0.245 124 D C 0.646 176.899 176.300 -0.079 0.000 1.211 124 D CA -0.391 53.707 54.000 0.163 0.000 0.888 124 D CB 2.667 43.479 40.800 0.019 0.000 1.483 124 D HN 0.346 nan 8.370 nan 0.000 0.533 125 V N 3.586 123.111 119.914 -0.649 0.000 2.343 125 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 125 V C 2.061 177.922 176.094 -0.389 0.000 1.051 125 V CA 1.257 62.947 62.300 -1.017 0.000 1.036 125 V CB -0.506 30.598 31.823 -1.197 0.000 0.654 125 V HN 0.596 nan 8.190 nan 0.000 0.451 126 N N 0.561 119.091 118.700 -0.282 0.000 2.270 126 N HA -0.071 4.669 4.740 -0.000 0.000 0.181 126 N C 1.869 177.201 175.510 -0.295 0.000 1.016 126 N CA 1.336 54.263 53.050 -0.205 0.000 0.870 126 N CB -0.155 38.260 38.487 -0.120 0.000 0.979 126 N HN 0.432 nan 8.380 nan 0.000 0.431 127 V N 2.011 121.806 119.914 -0.198 0.000 2.307 127 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 127 V C 2.633 178.771 176.094 0.073 0.000 1.045 127 V CA 1.794 64.038 62.300 -0.094 0.000 1.024 127 V CB -0.924 30.898 31.823 -0.001 0.000 0.651 127 V HN 0.264 nan 8.190 nan 0.000 0.449 128 A N 0.111 123.069 122.820 0.231 0.000 1.877 128 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 128 A C 2.443 180.122 177.584 0.158 0.000 1.186 128 A CA 2.230 54.492 52.037 0.375 0.000 0.620 128 A CB -0.874 18.409 19.000 0.472 0.000 0.822 128 A HN 0.569 nan 8.150 nan 0.000 0.443 129 A N -0.144 122.685 122.820 0.016 0.000 1.883 129 A HA 0.118 4.438 4.320 -0.000 0.000 0.217 129 A C 2.532 180.079 177.584 -0.060 0.000 1.186 129 A CA 2.334 54.363 52.037 -0.014 0.000 0.624 129 A CB -1.103 17.887 19.000 -0.017 0.000 0.822 129 A HN 1.118 nan 8.150 nan 0.000 0.444 130 A N -0.803 121.836 122.820 -0.301 0.000 1.933 130 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 130 A C 2.228 179.750 177.584 -0.103 0.000 1.175 130 A CA 1.750 53.541 52.037 -0.410 0.000 0.628 130 A CB -0.827 17.602 19.000 -0.952 0.000 0.814 130 A HN 0.385 nan 8.150 nan 0.000 0.444 131 V N -0.196 119.706 119.914 -0.020 0.000 2.358 131 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 131 V C 2.615 178.767 176.094 0.097 0.000 1.047 131 V CA 1.811 64.141 62.300 0.050 0.000 1.035 131 V CB -0.581 31.270 31.823 0.048 0.000 0.658 131 V HN 0.489 nan 8.190 nan 0.000 0.452 132 M N -0.698 118.984 119.600 0.136 0.000 2.213 132 M HA -0.168 4.311 4.480 -0.000 0.000 0.263 132 M C 2.120 178.462 176.300 0.069 0.000 1.062 132 M CA 1.661 57.025 55.300 0.106 0.000 1.105 132 M CB -0.973 31.670 32.600 0.072 0.000 1.385 132 M HN 0.445 nan 8.290 nan 0.000 0.417 133 Q N -0.597 119.242 119.800 0.065 0.000 2.204 133 Q HA -0.024 4.316 4.340 -0.000 0.000 0.198 133 Q C 1.288 177.327 176.000 0.065 0.000 0.946 133 Q CA 0.863 56.709 55.803 0.071 0.000 0.859 133 Q CB 0.232 29.033 28.738 0.106 0.000 0.946 133 Q HN 0.497 nan 8.270 nan 0.000 0.474 134 N N -1.246 117.490 118.700 0.060 0.000 2.250 134 N HA 0.097 4.837 4.740 -0.000 0.000 0.190 134 N C -0.242 175.293 175.510 0.042 0.000 1.116 134 N CA 0.190 53.274 53.050 0.057 0.000 0.881 134 N CB 0.722 39.251 38.487 0.069 0.000 1.006 134 N HN 0.079 nan 8.380 nan 0.000 0.491 135 C N 0.647 119.969 119.300 0.037 0.000 2.486 135 C HA 0.807 5.267 4.460 -0.000 0.000 0.348 135 C C 0.827 175.830 174.990 0.021 0.000 1.203 135 C CA -1.559 57.474 59.018 0.024 0.000 1.911 135 C CB 1.081 28.828 27.740 0.011 0.000 2.340 135 C HN 0.378 nan 8.230 nan 0.000 0.511 136 A N 1.182 124.009 122.820 0.011 0.000 2.561 136 A HA 0.163 4.483 4.320 -0.000 0.000 0.234 136 A C 0.935 178.527 177.584 0.013 0.000 1.055 136 A CA 0.543 52.585 52.037 0.009 0.000 0.756 136 A CB 0.059 19.059 19.000 0.000 0.000 0.986 136 A HN 0.991 nan 8.150 nan 0.000 0.505 137 D N 0.717 121.127 120.400 0.017 0.000 2.378 137 D HA -0.099 4.541 4.640 -0.000 0.000 0.227 137 D C 0.545 176.857 176.300 0.020 0.000 1.012 137 D CA 0.969 54.984 54.000 0.025 0.000 0.905 137 D CB 0.081 40.894 40.800 0.021 0.000 0.895 137 D HN 0.608 nan 8.370 nan 0.000 0.532 138 D N 0.274 120.678 120.400 0.006 0.000 2.340 138 D HA -0.033 4.607 4.640 -0.000 0.000 0.217 138 D C 0.140 176.428 176.300 -0.021 0.000 1.081 138 D CA -0.386 53.612 54.000 -0.003 0.000 0.842 138 D CB -0.189 40.607 40.800 -0.007 0.000 0.934 138 D HN 0.041 nan 8.370 nan 0.000 0.511 139 V N 3.514 123.408 119.914 -0.033 0.000 2.446 139 V HA 0.175 4.295 4.120 -0.000 0.000 0.276 139 V C -1.838 174.188 176.094 -0.114 0.000 1.030 139 V CA -0.972 61.268 62.300 -0.100 0.000 1.033 139 V CB 0.746 32.483 31.823 -0.144 0.000 0.993 139 V HN 0.157 nan 8.190 nan 0.000 0.477 140 P HA 0.287 nan 4.420 nan 0.000 0.278 140 P C -1.036 176.080 177.300 -0.306 0.000 1.238 140 P CA -0.366 62.663 63.100 -0.117 0.000 0.794 140 P CB 0.674 32.315 31.700 -0.098 0.000 0.955 141 F N 2.049 121.784 119.950 -0.358 0.000 2.332 141 F HA 0.408 4.935 4.527 -0.000 0.000 0.368 141 F C 0.610 176.176 175.800 -0.389 0.000 1.110 141 F CA -0.471 57.122 58.000 -0.678 0.000 1.087 141 F CB 0.535 38.782 39.000 -1.255 0.000 1.235 141 F HN 0.042 nan 8.300 nan 0.000 0.470 142 I N 3.128 123.663 120.570 -0.058 0.000 2.336 142 I HA 0.801 4.971 4.170 -0.000 0.000 0.292 142 I C 0.459 176.854 176.117 0.463 0.000 0.991 142 I CA -0.290 61.105 61.300 0.158 0.000 1.227 142 I CB 1.273 39.281 38.000 0.015 0.000 1.366 142 I HN 0.673 nan 8.210 nan 0.000 0.466 143 G N 6.264 115.354 108.800 0.484 0.000 2.441 143 G HA2 0.440 4.400 3.960 -0.000 0.000 0.294 143 G HA3 0.440 4.400 3.960 -0.000 0.000 0.294 143 G C -3.285 171.739 174.900 0.206 0.000 1.393 143 G CA -0.818 44.529 45.100 0.412 0.000 0.796 143 G HN 0.268 nan 8.290 nan 0.000 0.494 144 P HA 0.101 nan 4.420 nan 0.000 0.271 144 P C 0.694 177.991 177.300 -0.004 0.000 1.233 144 P CA -0.164 62.935 63.100 -0.001 0.000 0.789 144 P CB 1.289 32.954 31.700 -0.058 0.000 0.951 145 K N 0.206 120.594 120.400 -0.020 0.000 2.059 145 K HA -0.200 4.120 4.320 -0.000 0.000 0.212 145 K C 1.978 178.542 176.600 -0.059 0.000 1.050 145 K CA 2.368 58.641 56.287 -0.024 0.000 0.927 145 K CB -0.750 31.731 32.500 -0.032 0.000 0.714 145 K HN 0.415 nan 8.250 nan 0.000 0.447 146 T N -0.152 114.350 114.554 -0.087 0.000 2.849 146 T HA -0.139 4.211 4.350 -0.000 0.000 0.270 146 T C 1.893 176.466 174.700 -0.212 0.000 1.066 146 T CA 1.469 63.492 62.100 -0.128 0.000 1.130 146 T CB -0.250 68.551 68.868 -0.112 0.000 0.864 146 T HN 0.401 nan 8.240 nan 0.000 0.481 147 C N 0.872 120.032 119.300 -0.234 0.000 2.500 147 C HA 0.065 4.525 4.460 -0.000 0.000 0.279 147 C C 2.799 177.541 174.990 -0.412 0.000 1.288 147 C CA 0.692 59.427 59.018 -0.471 0.000 1.710 147 C CB -1.014 26.411 27.740 -0.525 0.000 2.052 147 C HN 0.654 nan 8.230 nan 0.000 0.488 148 V N 0.471 120.372 119.914 -0.021 0.000 2.490 148 V HA -0.162 3.958 4.120 -0.000 0.000 0.250 148 V C 1.766 177.870 176.094 0.016 0.000 1.061 148 V CA 2.549 64.973 62.300 0.207 0.000 1.064 148 V CB -0.945 31.006 31.823 0.214 0.000 0.670 148 V HN 0.348 nan 8.190 nan 0.000 0.461 149 D N 0.539 120.883 120.400 -0.093 0.000 2.117 149 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 149 D C 1.932 178.082 176.300 -0.251 0.000 0.987 149 D CA 1.675 55.593 54.000 -0.137 0.000 0.829 149 D CB -0.350 40.370 40.800 -0.133 0.000 0.961 149 D HN 0.481 nan 8.370 nan 0.000 0.460 150 L N -0.180 120.793 121.223 -0.417 0.000 2.093 150 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 150 L C 1.945 178.250 176.870 -0.942 0.000 1.085 150 L CA 1.245 55.623 54.840 -0.769 0.000 0.755 150 L CB -0.462 41.041 42.059 -0.926 0.000 0.904 150 L HN 0.121 nan 8.230 nan 0.000 0.435 151 W N -0.179 120.780 121.300 -0.569 0.000 2.355 151 W HA -0.136 4.524 4.660 -0.000 0.000 0.309 151 W C 2.575 178.942 176.519 -0.253 0.000 1.206 151 W CA 1.147 58.276 57.345 -0.360 0.000 1.284 151 W CB -0.868 28.449 29.460 -0.239 0.000 1.145 151 W HN 0.146 nan 8.180 nan 0.000 0.502 152 I N 0.272 120.852 120.570 0.016 0.000 2.151 152 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 152 I C 2.659 178.763 176.117 -0.021 0.000 1.080 152 I CA 1.844 63.135 61.300 -0.016 0.000 1.339 152 I CB -1.119 36.868 38.000 -0.022 0.000 1.039 152 I HN -0.054 nan 8.210 nan 0.000 0.409 153 G N -0.049 108.697 108.800 -0.089 0.000 2.442 153 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 153 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 153 G C 1.200 176.159 174.900 0.100 0.000 1.141 153 G CA 0.325 45.393 45.100 -0.054 0.000 0.763 153 G HN 0.342 nan 8.290 nan 0.000 0.554 154 W N 0.281 121.594 121.300 0.023 0.000 2.595 154 W HA 0.282 4.942 4.660 -0.000 0.000 0.257 154 W C 1.930 178.450 176.519 0.002 0.000 1.267 154 W CA 0.713 58.072 57.345 0.024 0.000 1.300 154 W CB -0.494 29.001 29.460 0.059 0.000 1.120 154 W HN 0.444 nan 8.180 nan 0.000 0.618 155 G N -1.490 107.418 108.800 0.181 0.000 2.227 155 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.168 155 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.168 155 G C -0.211 174.695 174.900 0.010 0.000 1.006 155 G CA -0.271 44.878 45.100 0.081 0.000 0.684 155 G HN -0.057 nan 8.290 nan 0.000 0.489 156 V N 2.818 122.711 119.914 -0.035 0.000 2.485 156 V HA 0.314 4.434 4.120 -0.000 0.000 0.287 156 V C -1.213 174.803 176.094 -0.131 0.000 1.022 156 V CA -0.870 61.306 62.300 -0.207 0.000 1.067 156 V CB 0.766 32.265 31.823 -0.539 0.000 0.967 156 V HN 0.149 nan 8.190 nan 0.000 0.479 157 P HA 0.035 nan 4.420 nan 0.000 0.267 157 P C 0.746 178.015 177.300 -0.052 0.000 1.201 157 P CA -0.055 63.013 63.100 -0.054 0.000 0.775 157 P CB 0.706 32.385 31.700 -0.035 0.000 0.854 158 K N 1.475 121.860 120.400 -0.025 0.000 2.097 158 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 158 K C 1.483 178.079 176.600 -0.007 0.000 1.050 158 K CA 1.434 57.713 56.287 -0.013 0.000 0.938 158 K CB -0.058 32.438 32.500 -0.007 0.000 0.718 158 K HN 0.438 nan 8.250 nan 0.000 0.442 159 E N -0.223 119.973 120.200 -0.007 0.000 2.333 159 E HA -0.151 4.199 4.350 -0.000 0.000 0.198 159 E C 1.344 177.946 176.600 0.004 0.000 1.007 159 E CA 0.723 57.122 56.400 -0.001 0.000 0.845 159 E CB 0.143 29.843 29.700 -0.001 0.000 0.766 159 E HN 0.217 nan 8.360 nan 0.000 0.507 160 R N -0.444 120.057 120.500 0.001 0.000 2.362 160 R HA 0.180 4.520 4.340 -0.000 0.000 0.227 160 R C -0.190 176.136 176.300 0.044 0.000 0.905 160 R CA -0.183 55.934 56.100 0.027 0.000 1.067 160 R CB 0.523 30.849 30.300 0.044 0.000 1.078 160 R HN 0.035 nan 8.270 nan 0.000 0.516 161 C N 1.265 120.579 119.300 0.023 0.000 2.351 161 C HA 0.529 4.989 4.460 -0.000 0.000 0.326 161 C C 0.197 175.221 174.990 0.056 0.000 1.272 161 C CA -0.935 58.114 59.018 0.051 0.000 1.650 161 C CB 0.762 28.548 27.740 0.076 0.000 2.257 161 C HN 0.287 nan 8.230 nan 0.000 0.505 162 I N 3.338 123.949 120.570 0.068 0.000 2.359 162 I HA 0.246 4.415 4.170 -0.000 0.000 0.284 162 I C -0.205 175.969 176.117 0.094 0.000 1.018 162 I CA -0.251 61.083 61.300 0.057 0.000 1.173 162 I CB 0.925 38.941 38.000 0.027 0.000 1.326 162 I HN 0.358 nan 8.210 nan 0.000 0.462 163 V N 7.238 127.197 119.914 0.075 0.000 2.521 163 V HA 0.161 4.281 4.120 -0.000 0.000 0.286 163 V C 0.335 176.460 176.094 0.052 0.000 1.034 163 V CA -0.452 61.893 62.300 0.075 0.000 1.045 163 V CB 0.979 32.829 31.823 0.044 0.000 0.974 163 V HN 0.539 nan 8.190 nan 0.000 0.480 164 V N 3.033 122.984 119.914 0.061 0.000 2.555 164 V HA 0.798 4.918 4.120 -0.000 0.000 0.302 164 V C -0.417 175.666 176.094 -0.018 0.000 1.038 164 V CA -0.971 61.346 62.300 0.028 0.000 0.887 164 V CB 1.572 33.437 31.823 0.069 0.000 0.991 164 V HN 0.961 nan 8.190 nan 0.000 0.434 165 K N 2.852 123.228 120.400 -0.040 0.000 2.350 165 K HA 0.778 5.098 4.320 -0.000 0.000 0.241 165 K C -3.126 173.422 176.600 -0.087 0.000 0.994 165 K CA -2.246 53.999 56.287 -0.069 0.000 0.839 165 K CB 1.910 34.379 32.500 -0.052 0.000 1.244 165 K HN 0.391 nan 8.250 nan 0.000 0.443 166 P HA -0.042 nan 4.420 nan 0.000 0.262 166 P C 0.520 177.790 177.300 -0.049 0.000 1.182 166 P CA 1.443 64.480 63.100 -0.105 0.000 0.761 166 P CB 0.498 32.135 31.700 -0.106 0.000 0.795 167 G N 2.045 110.826 108.800 -0.031 0.000 2.284 167 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 167 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 167 G C -0.134 174.754 174.900 -0.020 0.000 1.009 167 G CA -0.376 44.726 45.100 0.005 0.000 0.625 167 G HN 0.505 nan 8.290 nan 0.000 0.501 168 D N 0.524 120.895 120.400 -0.048 0.000 2.372 168 D HA 0.517 5.157 4.640 -0.000 0.000 0.243 168 D C 0.207 176.433 176.300 -0.124 0.000 1.121 168 D CA 0.186 54.146 54.000 -0.066 0.000 0.898 168 D CB 1.959 42.731 40.800 -0.047 0.000 1.202 168 D HN 0.243 nan 8.370 nan 0.000 0.428 169 V N 2.198 122.016 119.914 -0.160 0.000 2.483 169 V HA 0.274 4.394 4.120 -0.000 0.000 0.297 169 V C -0.170 175.825 176.094 -0.165 0.000 1.027 169 V CA -0.790 61.344 62.300 -0.277 0.000 0.855 169 V CB 1.992 33.581 31.823 -0.389 0.000 0.995 169 V HN 0.242 nan 8.190 nan 0.000 0.424 170 V N 4.587 124.416 119.914 -0.143 0.000 2.384 170 V HA 0.451 4.571 4.120 -0.000 0.000 0.287 170 V C -0.028 176.020 176.094 -0.076 0.000 1.020 170 V CA -0.977 61.271 62.300 -0.086 0.000 0.850 170 V CB 1.749 33.535 31.823 -0.062 0.000 0.987 170 V HN 0.815 nan 8.190 nan 0.000 0.436 171 K N 4.468 124.835 120.400 -0.055 0.000 2.267 171 K HA 0.483 4.803 4.320 -0.000 0.000 0.282 171 K C -1.006 175.577 176.600 -0.030 0.000 1.078 171 K CA -0.100 56.166 56.287 -0.034 0.000 0.903 171 K CB 0.928 33.413 32.500 -0.025 0.000 1.111 171 K HN 0.465 nan 8.250 nan 0.000 0.475 172 V N 7.096 126.995 119.914 -0.026 0.000 2.304 172 V HA 0.227 4.347 4.120 -0.000 0.000 0.278 172 V C 0.450 176.532 176.094 -0.020 0.000 1.018 172 V CA -0.690 61.589 62.300 -0.034 0.000 0.814 172 V CB 0.450 32.239 31.823 -0.056 0.000 1.021 172 V HN 1.003 nan 8.190 nan 0.000 0.440 173 K N 2.745 123.136 120.400 -0.015 0.000 1.673 173 K HA -0.285 4.035 4.320 -0.000 0.000 0.127 173 K C 0.876 177.483 176.600 0.010 0.000 1.035 173 K CA 2.242 58.528 56.287 -0.002 0.000 0.314 173 K CB -0.649 31.850 32.500 -0.001 0.000 0.670 173 K HN 0.936 nan 8.250 nan 0.000 0.842 174 D N 1.598 122.010 120.400 0.020 0.000 2.358 174 D HA 0.148 4.788 4.640 -0.000 0.000 0.224 174 D C 0.190 176.514 176.300 0.040 0.000 1.123 174 D CA 0.264 54.284 54.000 0.033 0.000 0.833 174 D CB -0.271 40.555 40.800 0.042 0.000 0.946 174 D HN 0.328 nan 8.370 nan 0.000 0.505 175 I N 0.963 121.552 120.570 0.031 0.000 2.354 175 I HA 0.173 4.343 4.170 -0.000 0.000 0.286 175 I C 0.079 176.228 176.117 0.054 0.000 1.007 175 I CA -0.734 60.595 61.300 0.047 0.000 1.167 175 I CB 1.508 39.532 38.000 0.039 0.000 1.320 175 I HN -0.240 nan 8.210 nan 0.000 0.458 176 E N 7.170 127.419 120.200 0.082 0.000 2.070 176 E HA 0.305 4.654 4.350 -0.000 0.000 0.282 176 E C -0.567 176.109 176.600 0.126 0.000 1.104 176 E CA -0.211 56.246 56.400 0.095 0.000 0.876 176 E CB 0.947 30.759 29.700 0.187 0.000 1.055 176 E HN 0.477 nan 8.360 nan 0.000 0.401 177 I N 4.260 124.831 120.570 0.002 0.000 2.304 177 I HA 0.118 4.288 4.170 -0.000 0.000 0.291 177 I C 0.288 176.334 176.117 -0.118 0.000 1.018 177 I CA -0.368 60.869 61.300 -0.105 0.000 1.260 177 I CB 0.473 38.368 38.000 -0.175 0.000 1.390 177 I HN 0.345 nan 8.210 nan 0.000 0.475 178 H N 5.942 124.881 119.070 -0.217 0.000 2.597 178 H HA 0.409 4.965 4.556 -0.000 0.000 0.303 178 H C -0.078 175.133 175.328 -0.194 0.000 1.057 178 H CA -0.717 55.230 56.048 -0.168 0.000 1.261 178 H CB 1.546 31.194 29.762 -0.189 0.000 1.397 178 H HN 0.693 nan 8.280 nan 0.000 0.461 179 A N 6.087 128.869 122.820 -0.063 0.000 2.395 179 A HA 0.384 4.704 4.320 -0.000 0.000 0.286 179 A C -0.014 177.435 177.584 -0.225 0.000 1.193 179 A CA -0.268 51.664 52.037 -0.174 0.000 0.852 179 A CB -0.138 18.796 19.000 -0.110 0.000 1.118 179 A HN 0.621 nan 8.150 nan 0.000 0.524 180 L N 1.556 122.561 121.223 -0.363 0.000 2.286 180 L HA 0.408 4.748 4.340 -0.000 0.000 0.265 180 L C -0.508 176.146 176.870 -0.361 0.000 1.012 180 L CA -1.261 53.363 54.840 -0.359 0.000 0.818 180 L CB 1.419 43.098 42.059 -0.633 0.000 1.337 180 L HN 0.600 nan 8.230 nan 0.000 0.438 181 D N 0.893 121.177 120.400 -0.194 0.000 2.488 181 D HA 0.365 5.005 4.640 -0.000 0.000 0.238 181 D C -0.180 175.643 176.300 -0.795 0.000 1.138 181 D CA 0.298 54.115 54.000 -0.305 0.000 0.873 181 D CB 0.809 41.566 40.800 -0.072 0.000 1.183 181 D HN 0.596 nan 8.370 nan 0.000 0.458 182 A N 1.712 123.984 122.820 -0.914 0.000 2.313 182 A HA 0.800 5.120 4.320 -0.000 0.000 0.323 182 A C -1.181 175.658 177.584 -1.240 0.000 1.133 182 A CA -0.760 50.573 52.037 -1.173 0.000 0.847 182 A CB 0.815 19.448 19.000 -0.613 0.000 1.308 182 A HN 0.461 nan 8.150 nan 0.000 0.475 183 F N 0.258 120.089 119.950 -0.199 0.000 2.579 183 F HA 0.379 4.906 4.527 -0.000 0.000 0.325 183 F C -0.090 175.654 175.800 -0.092 0.000 1.162 183 F CA -0.894 56.992 58.000 -0.191 0.000 0.946 183 F CB 1.359 40.219 39.000 -0.234 0.000 1.211 183 F HN 0.573 nan 8.300 nan 0.000 0.447 206 D N 1.464 121.800 120.400 -0.107 0.000 2.264 206 D HA -0.078 4.562 4.640 -0.000 0.000 0.208 206 D C 0.577 176.819 176.300 -0.096 0.000 0.966 206 D CA 1.245 55.179 54.000 -0.110 0.000 0.864 206 D CB 0.255 41.004 40.800 -0.085 0.000 0.933 206 D HN 0.642 nan 8.370 nan 0.000 0.499 207 D N -0.063 120.289 120.400 -0.079 0.000 2.277 207 D HA -0.001 4.639 4.640 -0.000 0.000 0.208 207 D C 1.985 178.241 176.300 -0.075 0.000 0.962 207 D CA 0.449 54.409 54.000 -0.068 0.000 0.865 207 D CB 0.222 40.987 40.800 -0.058 0.000 0.939 207 D HN 0.219 nan 8.370 nan 0.000 0.510 208 R N 0.062 120.512 120.500 -0.083 0.000 2.087 208 R HA 0.341 4.681 4.340 -0.000 0.000 0.216 208 R C 0.614 176.871 176.300 -0.072 0.000 1.114 208 R CA 0.590 56.647 56.100 -0.072 0.000 1.002 208 R CB 0.505 30.767 30.300 -0.063 0.000 0.903 208 R HN -0.035 nan 8.270 nan 0.000 0.445 209 A N 0.527 123.270 122.820 -0.129 0.000 2.486 209 A HA 0.600 4.920 4.320 -0.000 0.000 0.300 209 A C -1.039 176.381 177.584 -0.274 0.000 1.048 209 A CA -0.685 51.246 52.037 -0.178 0.000 0.696 209 A CB 1.750 20.594 19.000 -0.260 0.000 1.278 209 A HN 0.012 nan 8.150 nan 0.000 0.405 210 V N -0.554 119.157 119.914 -0.338 0.000 3.007 210 V HA 0.741 4.861 4.120 -0.000 0.000 0.311 210 V C -0.970 174.759 176.094 -0.608 0.000 1.120 210 V CA -1.217 60.788 62.300 -0.491 0.000 0.980 210 V CB 2.064 33.557 31.823 -0.550 0.000 1.033 210 V HN 0.727 nan 8.190 nan 0.000 0.429 211 N N 1.225 119.555 118.700 -0.617 0.000 2.456 211 N HA 0.641 5.381 4.740 -0.000 0.000 0.296 211 N C -1.414 173.638 175.510 -0.762 0.000 1.102 211 N CA -0.245 52.452 53.050 -0.587 0.000 0.924 211 N CB 1.248 39.466 38.487 -0.448 0.000 1.186 211 N HN 0.777 nan 8.380 nan 0.000 0.492 212 Y N 0.555 120.567 120.300 -0.481 0.000 2.360 212 Y HA 0.495 5.045 4.550 -0.000 0.000 0.337 212 Y C -0.162 175.253 175.900 -0.809 0.000 1.039 212 Y CA -0.969 56.728 58.100 -0.671 0.000 1.109 212 Y CB 1.355 39.313 38.460 -0.837 0.000 1.201 212 Y HN 0.278 nan 8.280 nan 0.000 0.458 213 L N 4.605 125.496 121.223 -0.554 0.000 2.342 213 L HA 0.575 4.915 4.340 -0.000 0.000 0.276 213 L C -1.798 174.840 176.870 -0.386 0.000 0.997 213 L CA -0.780 53.813 54.840 -0.412 0.000 0.838 213 L CB -0.061 41.800 42.059 -0.330 0.000 1.224 213 L HN 0.368 nan 8.230 nan 0.000 0.416 214 F N 4.299 124.182 119.950 -0.113 0.000 2.404 214 F HA 0.423 4.950 4.527 -0.000 0.000 0.358 214 F C 0.607 176.315 175.800 -0.153 0.000 1.120 214 F CA -0.361 57.558 58.000 -0.134 0.000 1.144 214 F CB 0.733 39.601 39.000 -0.220 0.000 1.133 214 F HN 0.281 nan 8.300 nan 0.000 0.495 215 K N 3.061 123.504 120.400 0.072 0.000 2.292 215 K HA 0.311 4.631 4.320 -0.000 0.000 0.270 215 K C 0.118 176.752 176.600 0.057 0.000 1.062 215 K CA -0.518 55.794 56.287 0.042 0.000 0.916 215 K CB 1.071 33.603 32.500 0.054 0.000 1.166 215 K HN 0.691 nan 8.250 nan 0.000 0.458 216 T N -0.857 113.716 114.554 0.032 0.000 2.936 216 T HA 0.334 4.684 4.350 -0.000 0.000 0.282 216 T C -1.882 172.891 174.700 0.121 0.000 1.003 216 T CA -1.999 60.141 62.100 0.067 0.000 1.005 216 T CB 1.386 70.286 68.868 0.055 0.000 1.097 216 T HN 0.131 nan 8.240 nan 0.000 0.532 217 P HA 0.155 nan 4.420 nan 0.000 0.230 217 P C 1.459 178.861 177.300 0.171 0.000 1.158 217 P CA 0.517 63.693 63.100 0.126 0.000 0.769 217 P CB -0.250 31.509 31.700 0.099 0.000 0.807 218 G N -1.284 107.661 108.800 0.243 0.000 2.492 218 G HA2 0.398 4.357 3.960 -0.000 0.000 0.214 218 G HA3 0.398 4.357 3.960 -0.000 0.000 0.214 218 G C 0.633 175.835 174.900 0.503 0.000 1.147 218 G CA 0.648 45.941 45.100 0.323 0.000 0.809 218 G HN 0.548 nan 8.290 nan 0.000 0.533 219 G N -1.052 108.075 108.800 0.545 0.000 2.315 219 G HA2 0.478 4.438 3.960 -0.000 0.000 0.294 219 G HA3 0.478 4.438 3.960 -0.000 0.000 0.294 219 G C -1.079 173.953 174.900 0.220 0.000 1.300 219 G CA 0.185 45.588 45.100 0.504 0.000 0.843 219 G HN 0.899 nan 8.290 nan 0.000 0.527 220 S N -1.173 114.534 115.700 0.011 0.000 2.501 220 S HA 0.790 5.260 4.470 -0.000 0.000 0.301 220 S C -0.990 173.501 174.600 -0.180 0.000 1.096 220 S CA -0.720 57.416 58.200 -0.105 0.000 1.063 220 S CB 1.948 65.105 63.200 -0.072 0.000 1.042 220 S HN 1.573 nan 8.310 nan 0.000 0.494 221 L N 2.826 123.945 121.223 -0.173 0.000 2.356 221 L HA 0.579 4.919 4.340 -0.000 0.000 0.277 221 L C -1.744 175.197 176.870 0.119 0.000 0.996 221 L CA -0.740 54.050 54.840 -0.083 0.000 0.822 221 L CB 1.530 43.438 42.059 -0.250 0.000 1.256 221 L HN 0.865 nan 8.230 nan 0.000 0.413 222 Y N 4.888 125.159 120.300 -0.049 0.000 2.385 222 Y HA 0.388 4.938 4.550 -0.000 0.000 0.341 222 Y C -0.723 175.208 175.900 0.052 0.000 0.965 222 Y CA -0.270 57.820 58.100 -0.018 0.000 1.180 222 Y CB 0.293 38.692 38.460 -0.102 0.000 1.139 222 Y HN 0.633 nan 8.280 nan 0.000 0.502 223 H N 4.428 123.441 119.070 -0.095 0.000 2.581 223 H HA 0.196 4.752 4.556 -0.000 0.000 0.308 223 H C 0.380 175.697 175.328 -0.019 0.000 1.040 223 H CA 0.219 56.330 56.048 0.104 0.000 1.231 223 H CB 1.487 31.490 29.762 0.401 0.000 1.396 223 H HN 0.770 nan 8.280 nan 0.000 0.467 224 S N 2.681 118.534 115.700 0.256 0.000 2.575 224 S HA 0.174 4.644 4.470 -0.000 0.000 0.215 224 S C 1.362 176.178 174.600 0.360 0.000 0.966 224 S CA 0.326 58.726 58.200 0.334 0.000 0.911 224 S CB 0.052 63.584 63.200 0.552 0.000 0.780 224 S HN 0.963 nan 8.310 nan 0.000 0.514 225 G N 2.302 111.467 108.800 0.608 0.000 2.596 225 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.304 225 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.304 225 G C 0.001 175.118 174.900 0.361 0.000 1.189 225 G CA 0.626 46.044 45.100 0.530 0.000 0.986 225 G HN 0.606 nan 8.290 nan 0.000 0.548 226 D N 0.729 121.175 120.400 0.076 0.000 2.891 226 D HA 0.493 5.133 4.640 -0.000 0.000 0.332 226 D C 0.341 176.527 176.300 -0.190 0.000 1.369 226 D CA 0.323 54.305 54.000 -0.030 0.000 0.827 226 D CB -0.152 40.643 40.800 -0.008 0.000 1.141 226 D HN 0.369 nan 8.370 nan 0.000 0.464 227 S N 0.317 116.007 115.700 -0.017 0.000 2.548 227 S HA 0.206 4.676 4.470 -0.000 0.000 0.277 227 S C -0.044 174.648 174.600 0.153 0.000 1.315 227 S CA -0.375 57.890 58.200 0.109 0.000 1.050 227 S CB 0.405 63.798 63.200 0.321 0.000 0.918 227 S HN 0.359 nan 8.310 nan 0.000 0.497 228 H N 0.543 119.705 119.070 0.154 0.000 2.679 228 H HA 0.165 4.720 4.556 -0.000 0.000 0.369 228 H C -0.219 175.248 175.328 0.231 0.000 1.178 228 H CA -0.224 55.930 56.048 0.177 0.000 1.419 228 H CB 0.143 29.974 29.762 0.114 0.000 1.458 228 H HN 0.623 nan 8.280 nan 0.000 0.605 229 Y N 0.954 121.422 120.300 0.279 0.000 2.717 229 Y HA 0.092 4.642 4.550 -0.000 0.000 0.330 229 Y C 0.383 176.280 175.900 -0.005 0.000 1.217 229 Y CA 0.617 58.870 58.100 0.256 0.000 1.506 229 Y CB 0.287 38.861 38.460 0.189 0.000 1.268 229 Y HN 0.535 nan 8.280 nan 0.000 0.561 230 S N 3.808 118.923 115.700 -0.974 0.000 2.599 230 S HA 0.333 4.803 4.470 -0.000 0.000 0.287 230 S C 0.385 174.383 174.600 -1.004 0.000 1.105 230 S CA -0.973 56.632 58.200 -0.992 0.000 0.899 230 S CB 1.078 63.329 63.200 -1.582 0.000 1.100 230 S HN 0.829 nan 8.310 nan 0.000 0.482 231 N N 1.136 119.585 118.700 -0.419 0.000 2.453 231 N HA -0.027 4.713 4.740 -0.000 0.000 0.183 231 N C 0.571 175.854 175.510 -0.379 0.000 1.041 231 N CA 1.008 53.889 53.050 -0.281 0.000 0.900 231 N CB -0.361 38.028 38.487 -0.165 0.000 0.961 231 N HN 0.614 nan 8.380 nan 0.000 0.443 232 Y N -0.587 119.326 120.300 -0.645 0.000 2.583 232 Y HA -0.003 4.547 4.550 -0.000 0.000 0.293 232 Y C 1.341 176.870 175.900 -0.619 0.000 1.157 232 Y CA -0.032 57.755 58.100 -0.521 0.000 1.315 232 Y CB -0.498 37.794 38.460 -0.280 0.000 1.021 232 Y HN 0.046 nan 8.280 nan 0.000 0.536 233 Y N -0.498 119.541 120.300 -0.435 0.000 2.274 233 Y HA -0.213 4.337 4.550 -0.000 0.000 0.290 233 Y C 2.464 178.229 175.900 -0.225 0.000 1.145 233 Y CA 0.644 58.575 58.100 -0.281 0.000 1.203 233 Y CB -0.914 37.339 38.460 -0.345 0.000 0.984 233 Y HN 0.127 nan 8.280 nan 0.000 0.533 234 A N 0.065 122.841 122.820 -0.074 0.000 1.902 234 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 234 A C 2.342 179.891 177.584 -0.059 0.000 1.181 234 A CA 1.834 53.837 52.037 -0.058 0.000 0.623 234 A CB -0.625 18.331 19.000 -0.074 0.000 0.818 234 A HN 0.400 nan 8.150 nan 0.000 0.443 235 K N -0.707 119.614 120.400 -0.132 0.000 2.009 235 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 235 K C 1.870 178.524 176.600 0.090 0.000 1.049 235 K CA 2.003 58.249 56.287 -0.068 0.000 0.929 235 K CB -0.409 32.019 32.500 -0.120 0.000 0.714 235 K HN 0.775 nan 8.250 nan 0.000 0.440 236 H N -1.384 117.783 119.070 0.161 0.000 2.352 236 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 236 H C 2.122 177.538 175.328 0.146 0.000 1.097 236 H CA 0.731 56.902 56.048 0.206 0.000 1.311 236 H CB -0.179 29.712 29.762 0.216 0.000 1.377 236 H HN 0.453 nan 8.280 nan 0.000 0.504 237 G N 0.862 109.751 108.800 0.148 0.000 2.422 237 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 237 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 237 G C 1.568 176.509 174.900 0.069 0.000 1.146 237 G CA 0.861 45.993 45.100 0.054 0.000 0.769 237 G HN 0.334 nan 8.290 nan 0.000 0.547 238 N N 0.775 119.515 118.700 0.066 0.000 2.171 238 N HA -0.036 4.704 4.740 -0.000 0.000 0.184 238 N C 2.046 177.580 175.510 0.040 0.000 1.021 238 N CA 0.956 54.032 53.050 0.042 0.000 0.854 238 N CB -0.206 38.294 38.487 0.021 0.000 0.994 238 N HN 0.486 nan 8.380 nan 0.000 0.426 239 E N -0.619 119.629 120.200 0.079 0.000 2.435 239 E HA 0.036 4.386 4.350 -0.000 0.000 0.195 239 E C -0.097 176.346 176.600 -0.261 0.000 1.029 239 E CA 0.492 56.870 56.400 -0.036 0.000 0.865 239 E CB 0.272 29.993 29.700 0.035 0.000 0.833 239 E HN 0.424 nan 8.360 nan 0.000 0.510 240 H N -0.174 118.914 119.070 0.031 0.000 2.851 240 H HA 0.194 4.750 4.556 -0.000 0.000 0.372 240 H C -0.914 174.406 175.328 -0.012 0.000 1.158 240 H CA -0.692 55.353 56.048 -0.005 0.000 1.159 240 H CB 1.512 31.263 29.762 -0.019 0.000 1.757 240 H HN -0.058 nan 8.280 nan 0.000 0.546 241 Q N 2.760 122.614 119.800 0.090 0.000 2.361 241 Q HA 0.304 4.644 4.340 -0.000 0.000 0.250 241 Q C -0.937 175.074 176.000 0.019 0.000 1.023 241 Q CA -0.388 55.443 55.803 0.047 0.000 0.915 241 Q CB 0.034 28.797 28.738 0.042 0.000 1.238 241 Q HN 0.425 nan 8.270 nan 0.000 0.451 242 I N 4.163 124.722 120.570 -0.018 0.000 2.354 242 I HA 0.140 4.310 4.170 -0.000 0.000 0.292 242 I C 0.244 176.256 176.117 -0.175 0.000 0.989 242 I CA -0.496 60.753 61.300 -0.086 0.000 1.188 242 I CB 1.515 39.445 38.000 -0.116 0.000 1.342 242 I HN 0.644 nan 8.210 nan 0.000 0.457 243 D N 4.216 124.427 120.400 -0.315 0.000 2.527 243 D HA 0.111 4.751 4.640 -0.000 0.000 0.249 243 D C 0.254 176.157 176.300 -0.662 0.000 1.029 243 D CA 1.252 54.852 54.000 -0.666 0.000 0.951 243 D CB 0.444 40.462 40.800 -1.302 0.000 1.093 243 D HN 0.148 nan 8.370 nan 0.000 0.464 244 V N 1.192 120.778 119.914 -0.548 0.000 2.417 244 V HA 0.640 4.760 4.120 -0.000 0.000 0.291 244 V C -0.269 175.656 176.094 -0.281 0.000 1.024 244 V CA -0.857 61.195 62.300 -0.413 0.000 0.861 244 V CB 1.372 32.974 31.823 -0.370 0.000 0.985 244 V HN 0.201 nan 8.190 nan 0.000 0.436 245 A N 6.196 128.823 122.820 -0.321 0.000 2.303 245 A HA 0.887 5.207 4.320 -0.000 0.000 0.320 245 A C -0.900 176.469 177.584 -0.358 0.000 1.192 245 A CA -0.505 51.372 52.037 -0.267 0.000 0.821 245 A CB 0.747 19.528 19.000 -0.366 0.000 1.188 245 A HN 0.799 nan 8.150 nan 0.000 0.492 246 L N 2.547 123.553 121.223 -0.361 0.000 2.296 246 L HA 0.670 5.010 4.340 -0.000 0.000 0.286 246 L C 0.629 177.191 176.870 -0.514 0.000 1.023 246 L CA -0.302 54.102 54.840 -0.727 0.000 0.812 246 L CB 2.087 43.393 42.059 -1.255 0.000 1.223 246 L HN 0.802 nan 8.230 nan 0.000 0.421 247 G N 0.857 109.451 108.800 -0.343 0.000 2.513 247 G HA2 0.387 4.347 3.960 -0.000 0.000 0.317 247 G HA3 0.387 4.347 3.960 -0.000 0.000 0.317 247 G C -0.719 174.443 174.900 0.436 0.000 1.277 247 G CA -0.401 44.744 45.100 0.075 0.000 0.955 247 G HN 0.425 nan 8.290 nan 0.000 0.484 248 S N 1.339 117.358 115.700 0.533 0.000 2.519 248 S HA 0.106 4.576 4.470 -0.000 0.000 0.320 248 S C -0.396 174.405 174.600 0.335 0.000 1.179 248 S CA -0.129 58.321 58.200 0.417 0.000 1.173 248 S CB -0.528 62.764 63.200 0.154 0.000 1.224 248 S HN 0.440 nan 8.310 nan 0.000 0.542 249 Y N 2.728 123.190 120.300 0.270 0.000 2.354 249 Y HA 0.683 5.233 4.550 -0.000 0.000 0.322 249 Y C 0.497 176.533 175.900 0.227 0.000 1.253 249 Y CA -0.429 57.782 58.100 0.186 0.000 1.272 249 Y CB 1.144 39.663 38.460 0.097 0.000 1.255 249 Y HN 0.628 nan 8.280 nan 0.000 0.500 250 G N 3.085 111.638 108.800 -0.412 0.000 2.377 250 G HA2 0.298 4.258 3.960 -0.000 0.000 0.297 250 G HA3 0.298 4.258 3.960 -0.000 0.000 0.297 250 G C -2.041 172.750 174.900 -0.183 0.000 1.547 250 G CA -1.091 43.890 45.100 -0.199 0.000 0.833 250 G HN 0.536 nan 8.290 nan 0.000 0.583 251 E N 1.030 121.229 120.200 -0.002 0.000 2.044 251 E HA 0.289 4.639 4.350 -0.000 0.000 0.282 251 E C 0.163 176.777 176.600 0.024 0.000 1.031 251 E CA -0.575 55.823 56.400 -0.004 0.000 0.824 251 E CB 0.124 29.815 29.700 -0.015 0.000 1.076 251 E HN 0.347 nan 8.360 nan 0.000 0.395 252 N N 5.697 124.429 118.700 0.053 0.000 2.468 252 N HA 0.114 4.854 4.740 -0.000 0.000 0.265 252 N C -2.258 173.163 175.510 -0.149 0.000 1.199 252 N CA -0.902 52.152 53.050 0.006 0.000 0.928 252 N CB 0.566 39.120 38.487 0.111 0.000 1.059 252 N HN 0.382 nan 8.380 nan 0.000 0.467 253 P HA 0.069 nan 4.420 nan 0.000 0.272 253 P C 0.148 177.385 177.300 -0.105 0.000 1.223 253 P CA -0.328 62.632 63.100 -0.233 0.000 0.784 253 P CB 0.698 32.207 31.700 -0.319 0.000 0.923 254 R N 1.899 122.357 120.500 -0.069 0.000 2.485 254 R HA 0.131 4.471 4.340 -0.000 0.000 0.304 254 R C 0.915 177.202 176.300 -0.021 0.000 0.934 254 R CA 1.368 57.449 56.100 -0.032 0.000 1.102 254 R CB -1.177 29.109 30.300 -0.024 0.000 0.906 254 R HN 0.863 nan 8.270 nan 0.000 0.407 255 G N 4.003 112.801 108.800 -0.002 0.000 2.147 255 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 255 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 255 G C -0.067 174.845 174.900 0.019 0.000 1.005 255 G CA 0.202 45.307 45.100 0.008 0.000 0.713 255 G HN 0.588 nan 8.290 nan 0.000 0.515 256 I N -0.323 120.264 120.570 0.027 0.000 2.619 256 I HA 0.550 4.720 4.170 -0.000 0.000 0.292 256 I C -0.197 175.987 176.117 0.113 0.000 1.100 256 I CA -0.691 60.648 61.300 0.066 0.000 1.043 256 I CB 2.654 40.690 38.000 0.059 0.000 1.239 256 I HN 0.031 nan 8.210 nan 0.000 0.420 257 T N 3.158 117.803 114.554 0.151 0.000 3.241 257 T HA 0.284 4.634 4.350 -0.000 0.000 0.387 257 T C -0.314 174.581 174.700 0.324 0.000 1.451 257 T CA -0.201 62.021 62.100 0.203 0.000 1.363 257 T CB -0.015 68.945 68.868 0.154 0.000 1.074 257 T HN 0.685 nan 8.240 nan 0.000 0.598 258 D N 2.090 122.657 120.400 0.278 0.000 2.498 258 D HA 0.292 4.932 4.640 -0.000 0.000 0.223 258 D C 0.211 176.400 176.300 -0.185 0.000 1.125 258 D CA 0.150 54.233 54.000 0.139 0.000 0.835 258 D CB 0.460 41.336 40.800 0.127 0.000 1.086 258 D HN 0.235 nan 8.370 nan 0.000 0.510 259 K N 0.135 120.516 120.400 -0.033 0.000 2.482 259 K HA 0.395 4.715 4.320 -0.000 0.000 0.257 259 K C -0.616 176.015 176.600 0.052 0.000 0.969 259 K CA -0.682 55.555 56.287 -0.084 0.000 0.842 259 K CB 1.899 34.372 32.500 -0.044 0.000 1.359 259 K HN 0.009 nan 8.250 nan 0.000 0.441 260 M N 1.540 121.199 119.600 0.099 0.000 2.242 260 M HA 0.104 4.584 4.480 -0.000 0.000 0.344 260 M C 0.792 177.245 176.300 0.255 0.000 1.140 260 M CA -0.037 55.381 55.300 0.197 0.000 1.160 260 M CB 0.967 33.708 32.600 0.236 0.000 1.491 260 M HN 0.702 nan 8.290 nan 0.000 0.459 261 T N -1.138 113.552 114.554 0.228 0.000 2.788 261 T HA 0.187 4.537 4.350 -0.000 0.000 0.280 261 T C 1.235 176.147 174.700 0.354 0.000 0.984 261 T CA -0.351 61.909 62.100 0.267 0.000 0.972 261 T CB 0.747 69.710 68.868 0.158 0.000 1.039 261 T HN 0.768 nan 8.240 nan 0.000 0.530 262 S N 0.425 116.351 115.700 0.377 0.000 2.383 262 S HA -0.063 4.407 4.470 -0.000 0.000 0.227 262 S C 2.381 177.019 174.600 0.063 0.000 1.026 262 S CA 0.599 58.885 58.200 0.143 0.000 0.981 262 S CB -1.205 62.084 63.200 0.147 0.000 0.818 262 S HN 0.991 nan 8.310 nan 0.000 0.472 263 A N 2.357 125.226 122.820 0.082 0.000 1.930 263 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 263 A C 1.925 179.490 177.584 -0.033 0.000 1.175 263 A CA 1.629 53.692 52.037 0.043 0.000 0.627 263 A CB -0.876 18.147 19.000 0.038 0.000 0.815 263 A HN 0.450 nan 8.150 nan 0.000 0.443 264 D N -0.443 119.932 120.400 -0.042 0.000 2.123 264 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 264 D C 1.963 178.213 176.300 -0.082 0.000 0.992 264 D CA 1.127 55.050 54.000 -0.129 0.000 0.833 264 D CB -0.302 40.511 40.800 0.022 0.000 0.954 264 D HN 0.234 nan 8.370 nan 0.000 0.455 265 M N 0.020 119.595 119.600 -0.041 0.000 2.108 265 M HA -0.113 4.367 4.480 -0.000 0.000 0.261 265 M C 2.304 178.480 176.300 -0.205 0.000 1.066 265 M CA 1.022 56.249 55.300 -0.122 0.000 1.107 265 M CB -0.842 31.646 32.600 -0.187 0.000 1.356 265 M HN 0.103 nan 8.290 nan 0.000 0.406 266 L N -1.329 119.827 121.223 -0.112 0.000 2.109 266 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 266 L C 2.523 179.278 176.870 -0.192 0.000 1.086 266 L CA 0.871 55.666 54.840 -0.076 0.000 0.760 266 L CB -0.517 41.634 42.059 0.155 0.000 0.910 266 L HN 0.263 nan 8.230 nan 0.000 0.437 267 R N -0.552 119.868 120.500 -0.133 0.000 2.115 267 R HA -0.117 4.223 4.340 -0.000 0.000 0.230 267 R C 2.286 178.593 176.300 0.012 0.000 1.111 267 R CA 1.088 57.134 56.100 -0.091 0.000 0.976 267 R CB -0.175 29.932 30.300 -0.321 0.000 0.870 267 R HN 0.323 nan 8.270 nan 0.000 0.445 268 M N -0.135 119.428 119.600 -0.061 0.000 2.067 268 M HA -0.092 4.388 4.480 -0.000 0.000 0.260 268 M C 2.076 178.084 176.300 -0.487 0.000 1.069 268 M CA 2.171 57.307 55.300 -0.273 0.000 1.117 268 M CB -0.381 31.939 32.600 -0.467 0.000 1.334 268 M HN 0.284 nan 8.290 nan 0.000 0.407 269 G N -0.118 108.243 108.800 -0.731 0.000 2.442 269 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 269 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 269 G C 1.288 175.770 174.900 -0.696 0.000 1.141 269 G CA 1.278 45.727 45.100 -1.084 0.000 0.763 269 G HN 0.698 nan 8.290 nan 0.000 0.554 270 E N 0.484 120.438 120.200 -0.410 0.000 2.028 270 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 270 E C 2.783 179.381 176.600 -0.003 0.000 0.988 270 E CA 1.022 57.436 56.400 0.023 0.000 0.799 270 E CB -0.315 29.505 29.700 0.199 0.000 0.755 270 E HN 0.296 nan 8.360 nan 0.000 0.447 271 A N 1.144 123.947 122.820 -0.030 0.000 1.908 271 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 271 A C 2.183 179.727 177.584 -0.066 0.000 1.181 271 A CA 1.246 53.280 52.037 -0.006 0.000 0.627 271 A CB -0.628 18.405 19.000 0.055 0.000 0.818 271 A HN 0.362 nan 8.150 nan 0.000 0.445 272 L N -1.380 119.731 121.223 -0.186 0.000 2.554 272 L HA -0.002 4.338 4.340 -0.000 0.000 0.226 272 L C 0.125 176.903 176.870 -0.153 0.000 1.137 272 L CA 0.447 55.145 54.840 -0.235 0.000 0.863 272 L CB -0.692 41.076 42.059 -0.485 0.000 0.985 272 L HN 0.522 nan 8.230 nan 0.000 0.451 273 N N -0.270 118.372 118.700 -0.096 0.000 2.727 273 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 273 N C 0.204 175.692 175.510 -0.037 0.000 1.048 273 N CA 0.332 53.373 53.050 -0.016 0.000 0.714 273 N CB -0.730 37.768 38.487 0.019 0.000 0.959 273 N HN 0.476 nan 8.380 nan 0.000 0.544 274 A N 0.087 122.831 122.820 -0.126 0.000 2.280 274 A HA 0.395 4.715 4.320 -0.000 0.000 0.268 274 A C 1.276 178.860 177.584 0.001 0.000 1.111 274 A CA 0.106 52.054 52.037 -0.148 0.000 0.814 274 A CB 0.544 19.366 19.000 -0.297 0.000 1.093 274 A HN 0.150 nan 8.150 nan 0.000 0.498 275 K N -0.881 119.509 120.400 -0.017 0.000 2.350 275 K HA 0.248 4.568 4.320 -0.000 0.000 0.196 275 K C -0.251 176.423 176.600 0.124 0.000 1.084 275 K CA 0.725 57.094 56.287 0.136 0.000 0.967 275 K CB 0.251 32.919 32.500 0.279 0.000 0.950 275 K HN 0.417 nan 8.250 nan 0.000 0.512 276 V N 1.835 121.729 119.914 -0.033 0.000 2.656 276 V HA 0.381 4.501 4.120 -0.000 0.000 0.307 276 V C -0.574 175.376 176.094 -0.241 0.000 1.051 276 V CA -0.997 61.237 62.300 -0.109 0.000 0.893 276 V CB 2.458 34.169 31.823 -0.185 0.000 0.999 276 V HN -0.243 nan 8.190 nan 0.000 0.426 277 V N 5.891 125.674 119.914 -0.218 0.000 2.407 277 V HA 0.535 4.655 4.120 -0.000 0.000 0.291 277 V C -0.444 175.483 176.094 -0.278 0.000 1.018 277 V CA -0.261 61.844 62.300 -0.325 0.000 0.842 277 V CB 1.619 33.181 31.823 -0.436 0.000 0.996 277 V HN 0.706 nan 8.190 nan 0.000 0.426 278 I N 7.834 128.197 120.570 -0.347 0.000 2.389 278 I HA 0.425 4.594 4.170 -0.000 0.000 0.288 278 I C -2.375 173.560 176.117 -0.303 0.000 0.999 278 I CA -2.093 59.025 61.300 -0.303 0.000 1.129 278 I CB 2.652 40.408 38.000 -0.407 0.000 1.288 278 I HN 0.394 nan 8.210 nan 0.000 0.444 279 P HA 0.254 nan 4.420 nan 0.000 0.275 279 P C -1.117 176.293 177.300 0.184 0.000 1.227 279 P CA 0.178 63.259 63.100 -0.031 0.000 0.781 279 P CB 0.627 32.193 31.700 -0.224 0.000 0.906 280 F N -0.693 119.341 119.950 0.140 0.000 2.715 280 F HA 0.526 5.053 4.527 -0.000 0.000 0.318 280 F C 0.739 176.818 175.800 0.466 0.000 1.141 280 F CA -1.153 56.927 58.000 0.133 0.000 0.950 280 F CB 1.228 39.997 39.000 -0.385 0.000 1.374 280 F HN 0.398 nan 8.300 nan 0.000 0.477 281 H N 0.688 119.920 119.070 0.270 0.000 4.291 281 H HA -0.205 4.351 4.556 -0.000 0.000 0.127 281 H C 1.348 176.736 175.328 0.100 0.000 0.703 281 H CA 1.995 58.047 56.048 0.007 0.000 1.250 281 H CB -1.416 28.267 29.762 -0.132 0.000 0.705 281 H HN 0.930 nan 8.280 nan 0.000 0.553 282 H N 1.199 120.502 119.070 0.388 0.000 2.529 282 H HA 0.008 4.564 4.556 -0.000 0.000 0.277 282 H C 1.571 177.050 175.328 0.252 0.000 0.999 282 H CA 1.088 57.313 56.048 0.295 0.000 1.256 282 H CB -0.110 29.842 29.762 0.317 0.000 1.402 282 H HN 0.601 nan 8.280 nan 0.000 0.566 283 D N 1.058 121.329 120.400 -0.214 0.000 2.224 283 D HA -0.112 4.528 4.640 -0.000 0.000 0.205 283 D C 1.904 178.083 176.300 -0.202 0.000 0.965 283 D CA 0.302 54.150 54.000 -0.253 0.000 0.852 283 D CB -0.277 40.227 40.800 -0.493 0.000 0.947 283 D HN 0.416 nan 8.370 nan 0.000 0.494 284 I N -1.144 119.274 120.570 -0.254 0.000 2.867 284 I HA 0.132 4.302 4.170 -0.000 0.000 0.265 284 I C 0.021 175.883 176.117 -0.425 0.000 1.162 284 I CA 0.127 61.127 61.300 -0.500 0.000 1.471 284 I CB 0.350 37.836 38.000 -0.857 0.000 1.123 284 I HN -0.075 nan 8.210 nan 0.000 0.440 285 W N 0.658 122.031 121.300 0.122 0.000 2.361 285 W HA 0.261 4.921 4.660 -0.000 0.000 0.314 285 W C 1.779 178.421 176.519 0.205 0.000 1.041 285 W CA -0.378 57.081 57.345 0.190 0.000 1.241 285 W CB 1.320 30.948 29.460 0.281 0.000 1.279 285 W HN -0.003 nan 8.180 nan 0.000 0.436 286 S N 1.155 117.121 115.700 0.443 0.000 2.378 286 S HA -0.392 4.078 4.470 -0.000 0.000 0.229 286 S C 1.647 176.379 174.600 0.221 0.000 1.052 286 S CA 2.131 60.492 58.200 0.269 0.000 1.084 286 S CB -0.545 62.783 63.200 0.215 0.000 0.950 286 S HN 0.701 nan 8.310 nan 0.000 0.440 287 N N 1.254 120.081 118.700 0.211 0.000 2.453 287 N HA -0.045 4.695 4.740 -0.000 0.000 0.183 287 N C 0.905 176.355 175.510 -0.101 0.000 1.041 287 N CA 0.876 53.939 53.050 0.022 0.000 0.900 287 N CB -0.846 37.592 38.487 -0.081 0.000 0.961 287 N HN 0.583 nan 8.380 nan 0.000 0.443 288 F N 0.765 120.811 119.950 0.159 0.000 2.664 288 F HA 0.231 4.758 4.527 -0.000 0.000 0.303 288 F C 1.100 176.969 175.800 0.114 0.000 1.092 288 F CA -0.703 57.377 58.000 0.132 0.000 1.305 288 F CB -0.029 39.088 39.000 0.196 0.000 1.054 288 F HN -0.021 nan 8.300 nan 0.000 0.565 289 Q N 2.248 122.198 119.800 0.249 0.000 2.436 289 Q HA 0.174 4.514 4.340 -0.000 0.000 0.326 289 Q C -0.573 175.516 176.000 0.147 0.000 1.079 289 Q CA 0.247 56.167 55.803 0.196 0.000 1.049 289 Q CB 0.477 29.306 28.738 0.151 0.000 1.047 289 Q HN 0.349 nan 8.270 nan 0.000 0.386 290 A N 4.203 127.127 122.820 0.172 0.000 2.479 290 A HA 0.415 4.735 4.320 -0.000 0.000 0.296 290 A C -1.474 176.239 177.584 0.214 0.000 1.121 290 A CA -0.772 51.324 52.037 0.099 0.000 0.743 290 A CB 1.833 20.719 19.000 -0.190 0.000 1.323 290 A HN 0.778 nan 8.150 nan 0.000 0.415 291 D N 0.793 121.323 120.400 0.218 0.000 2.373 291 D HA 0.496 5.136 4.640 -0.000 0.000 0.227 291 D C -1.873 174.613 176.300 0.310 0.000 1.091 291 D CA -1.863 52.282 54.000 0.241 0.000 0.840 291 D CB 1.518 42.421 40.800 0.171 0.000 1.060 291 D HN 0.059 nan 8.370 nan 0.000 0.502 292 P HA -0.123 nan 4.420 nan 0.000 0.220 292 P C 1.200 178.501 177.300 0.001 0.000 1.148 292 P CA 0.727 63.854 63.100 0.044 0.000 0.803 292 P CB 0.318 32.020 31.700 0.004 0.000 0.782 293 Q N -0.153 119.689 119.800 0.070 0.000 2.368 293 Q HA -0.210 4.130 4.340 -0.000 0.000 0.210 293 Q C 1.976 178.015 176.000 0.064 0.000 0.982 293 Q CA 1.124 56.961 55.803 0.057 0.000 0.884 293 Q CB -0.557 28.224 28.738 0.071 0.000 0.933 293 Q HN 0.505 nan 8.270 nan 0.000 0.460 294 E N 0.342 120.595 120.200 0.088 0.000 2.110 294 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 294 E C 1.876 178.518 176.600 0.070 0.000 0.988 294 E CA 0.676 57.139 56.400 0.105 0.000 0.804 294 E CB 0.010 29.820 29.700 0.183 0.000 0.745 294 E HN 0.363 nan 8.360 nan 0.000 0.458 295 I N 0.177 120.736 120.570 -0.018 0.000 2.252 295 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 295 I C 2.623 178.799 176.117 0.099 0.000 1.102 295 I CA 0.898 62.180 61.300 -0.031 0.000 1.385 295 I CB -0.194 37.679 38.000 -0.212 0.000 1.064 295 I HN 0.022 nan 8.210 nan 0.000 0.414 296 R N 1.158 121.702 120.500 0.075 0.000 2.081 296 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 296 R C 2.075 178.511 176.300 0.226 0.000 1.131 296 R CA 1.620 57.802 56.100 0.137 0.000 0.960 296 R CB -0.816 29.511 30.300 0.044 0.000 0.856 296 R HN 0.141 nan 8.270 nan 0.000 0.436 297 V N 0.767 120.769 119.914 0.146 0.000 2.295 297 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 297 V C 2.365 178.547 176.094 0.146 0.000 1.049 297 V CA 1.884 64.260 62.300 0.126 0.000 1.024 297 V CB -0.472 31.403 31.823 0.087 0.000 0.648 297 V HN 0.308 nan 8.190 nan 0.000 0.447 298 L N -1.596 119.724 121.223 0.162 0.000 2.046 298 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 298 L C 2.331 179.338 176.870 0.227 0.000 1.077 298 L CA 2.205 57.143 54.840 0.164 0.000 0.747 298 L CB -0.549 41.607 42.059 0.163 0.000 0.896 298 L HN 0.538 nan 8.230 nan 0.000 0.432 299 W N 1.411 122.782 121.300 0.119 0.000 2.318 299 W HA -0.232 4.428 4.660 -0.000 0.000 0.313 299 W C 2.487 179.061 176.519 0.093 0.000 1.221 299 W CA 1.578 59.021 57.345 0.163 0.000 1.266 299 W CB 0.018 29.562 29.460 0.141 0.000 1.150 299 W HN 0.062 nan 8.180 nan 0.000 0.496 300 E N -0.253 120.071 120.200 0.208 0.000 2.265 300 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 300 E C 2.057 178.590 176.600 -0.112 0.000 0.996 300 E CA 1.525 57.916 56.400 -0.016 0.000 0.832 300 E CB -0.607 29.150 29.700 0.095 0.000 0.756 300 E HN 0.517 nan 8.360 nan 0.000 0.491 301 M N -0.288 119.278 119.600 -0.058 0.000 2.334 301 M HA -0.047 4.433 4.480 -0.000 0.000 0.266 301 M C 1.699 177.908 176.300 -0.152 0.000 1.082 301 M CA 1.178 56.432 55.300 -0.077 0.000 1.141 301 M CB 0.114 32.702 32.600 -0.020 0.000 1.380 301 M HN -0.104 nan 8.290 nan 0.000 0.440 302 K N 0.117 120.396 120.400 -0.202 0.000 2.370 302 K HA 0.048 4.368 4.320 -0.000 0.000 0.194 302 K C 1.742 177.959 176.600 -0.640 0.000 1.070 302 K CA 0.143 56.236 56.287 -0.325 0.000 0.998 302 K CB 0.259 32.647 32.500 -0.187 0.000 0.911 302 K HN 0.210 nan 8.250 nan 0.000 0.533 303 K N 1.197 121.158 120.400 -0.731 0.000 2.074 303 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 303 K C 0.975 177.207 176.600 -0.614 0.000 1.048 303 K CA 2.030 57.781 56.287 -0.893 0.000 0.926 303 K CB -0.153 31.551 32.500 -1.327 0.000 0.713 303 K HN -0.046 nan 8.250 nan 0.000 0.444 304 D N 0.615 120.742 120.400 -0.455 0.000 2.120 304 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 304 D C 2.127 178.269 176.300 -0.263 0.000 0.972 304 D CA 0.909 54.730 54.000 -0.298 0.000 0.837 304 D CB -0.188 40.477 40.800 -0.224 0.000 0.989 304 D HN 0.280 nan 8.370 nan 0.000 0.469 305 R N 0.152 120.488 120.500 -0.273 0.000 2.096 305 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 305 R C 1.543 177.697 176.300 -0.244 0.000 1.127 305 R CA 0.924 56.893 56.100 -0.218 0.000 0.968 305 R CB -0.044 30.142 30.300 -0.190 0.000 0.861 305 R HN 0.054 nan 8.270 nan 0.000 0.440 306 L N 1.007 121.994 121.223 -0.393 0.000 2.607 306 L HA 0.144 4.484 4.340 -0.000 0.000 0.228 306 L C 0.277 176.956 176.870 -0.318 0.000 1.123 306 L CA 0.690 55.291 54.840 -0.400 0.000 0.890 306 L CB 0.204 41.877 42.059 -0.643 0.000 1.103 306 L HN 0.077 nan 8.230 nan 0.000 0.468 307 K N -0.333 119.886 120.400 -0.302 0.000 3.096 307 K HA -0.236 4.084 4.320 -0.000 0.000 0.266 307 K C -0.746 175.837 176.600 -0.029 0.000 1.043 307 K CA 0.328 56.528 56.287 -0.146 0.000 0.758 307 K CB -1.916 30.546 32.500 -0.064 0.000 1.260 307 K HN 0.101 nan 8.250 nan 0.000 0.481 308 Y N 0.294 120.511 120.300 -0.139 0.000 2.712 308 Y HA 0.063 4.613 4.550 -0.000 0.000 0.333 308 Y C 1.906 177.761 175.900 -0.075 0.000 1.225 308 Y CA 0.874 58.885 58.100 -0.148 0.000 1.499 308 Y CB 0.327 38.501 38.460 -0.476 0.000 1.288 308 Y HN 0.279 nan 8.280 nan 0.000 0.575 309 G N 3.196 112.141 108.800 0.241 0.000 3.337 309 G HA2 0.234 4.194 3.960 -0.000 0.000 0.246 309 G HA3 0.234 4.194 3.960 -0.000 0.000 0.246 309 G C -0.329 174.722 174.900 0.250 0.000 1.131 309 G CA -0.116 45.107 45.100 0.205 0.000 0.773 309 G HN 0.465 nan 8.290 nan 0.000 0.544 310 F N -1.173 118.901 119.950 0.207 0.000 2.611 310 F HA 0.858 5.384 4.527 -0.000 0.000 0.324 310 F C -0.530 175.371 175.800 0.168 0.000 1.061 310 F CA -1.887 56.179 58.000 0.109 0.000 0.954 310 F CB 1.612 40.597 39.000 -0.026 0.000 1.301 310 F HN -0.324 nan 8.300 nan 0.000 0.482 311 K N 1.873 122.323 120.400 0.083 0.000 2.316 311 K HA 0.505 4.824 4.320 -0.000 0.000 0.251 311 K C -2.870 173.560 176.600 -0.284 0.000 0.934 311 K CA -2.043 54.017 56.287 -0.378 0.000 0.802 311 K CB 2.336 34.509 32.500 -0.545 0.000 1.171 311 K HN 0.389 nan 8.250 nan 0.000 0.426 312 P HA 0.173 nan 4.420 nan 0.000 0.278 312 P C -1.224 176.027 177.300 -0.081 0.000 1.238 312 P CA -0.244 62.718 63.100 -0.229 0.000 0.794 312 P CB 0.509 32.057 31.700 -0.252 0.000 0.955 313 F N 2.647 122.479 119.950 -0.197 0.000 2.562 313 F HA 0.490 5.017 4.527 -0.000 0.000 0.319 313 F C -0.971 174.797 175.800 -0.052 0.000 1.154 313 F CA -1.042 56.887 58.000 -0.119 0.000 0.931 313 F CB 1.053 39.934 39.000 -0.198 0.000 1.198 313 F HN 0.085 nan 8.300 nan 0.000 0.444 314 I N 6.350 126.600 120.570 -0.532 0.000 2.304 314 I HA 0.152 4.322 4.170 -0.000 0.000 0.291 314 I C -0.846 175.075 176.117 -0.326 0.000 1.018 314 I CA -0.333 60.806 61.300 -0.269 0.000 1.260 314 I CB 0.459 38.412 38.000 -0.078 0.000 1.390 314 I HN 0.550 nan 8.210 nan 0.000 0.475 315 W N 6.163 127.366 121.300 -0.162 0.000 2.485 315 W HA 0.467 5.127 4.660 -0.000 0.000 0.364 315 W C -0.513 176.221 176.519 0.360 0.000 1.171 315 W CA -0.584 56.797 57.345 0.060 0.000 1.304 315 W CB 1.347 30.869 29.460 0.104 0.000 1.335 315 W HN 0.311 nan 8.180 nan 0.000 0.643 316 Q N 1.445 121.463 119.800 0.363 0.000 2.394 316 Q HA 0.367 4.707 4.340 -0.000 0.000 0.273 316 Q C -0.900 174.987 176.000 -0.189 0.000 1.089 316 Q CA -1.113 54.781 55.803 0.152 0.000 0.812 316 Q CB 2.027 30.772 28.738 0.011 0.000 1.353 316 Q HN 0.198 nan 8.270 nan 0.000 0.438 317 V N 1.208 120.833 119.914 -0.482 0.000 2.585 317 V HA 0.273 4.393 4.120 -0.000 0.000 0.296 317 V C 1.390 177.255 176.094 -0.382 0.000 1.035 317 V CA 1.810 63.606 62.300 -0.841 0.000 1.084 317 V CB 0.423 31.587 31.823 -1.098 0.000 0.953 317 V HN 1.092 nan 8.190 nan 0.000 0.483 318 G N 3.751 112.302 108.800 -0.416 0.000 2.217 318 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.246 318 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.246 318 G C 0.583 175.684 174.900 0.335 0.000 0.990 318 G CA -0.087 44.891 45.100 -0.204 0.000 0.627 318 G HN 1.362 nan 8.290 nan 0.000 0.522 319 G N 0.072 108.896 108.800 0.040 0.000 2.467 319 G HA2 0.501 4.461 3.960 -0.000 0.000 0.257 319 G HA3 0.501 4.461 3.960 -0.000 0.000 0.257 319 G C -0.059 174.937 174.900 0.160 0.000 1.227 319 G CA 0.360 45.413 45.100 -0.077 0.000 0.835 319 G HN 0.541 nan 8.290 nan 0.000 0.556 320 K N 0.620 121.200 120.400 0.300 0.000 2.143 320 K HA 0.494 4.814 4.320 -0.000 0.000 0.272 320 K C -1.417 175.362 176.600 0.298 0.000 1.001 320 K CA -0.695 55.626 56.287 0.057 0.000 0.915 320 K CB 0.873 33.243 32.500 -0.217 0.000 1.047 320 K HN 0.300 nan 8.250 nan 0.000 0.458 321 F N 1.947 121.874 119.950 -0.040 0.000 2.508 321 F HA 0.395 4.922 4.527 -0.000 0.000 0.325 321 F C -0.992 174.570 175.800 -0.397 0.000 1.090 321 F CA -0.315 57.438 58.000 -0.412 0.000 0.945 321 F CB 2.159 40.538 39.000 -1.035 0.000 1.156 321 F HN 0.402 nan 8.300 nan 0.000 0.463 322 T N 5.777 119.728 114.554 -1.005 0.000 2.809 322 T HA 0.137 4.487 4.350 -0.000 0.000 0.284 322 T C -1.312 172.826 174.700 -0.937 0.000 0.992 322 T CA -0.376 61.284 62.100 -0.732 0.000 0.957 322 T CB 0.769 69.342 68.868 -0.493 0.000 0.942 322 T HN 0.631 nan 8.240 nan 0.000 0.439 323 W N 6.779 127.528 121.300 -0.919 0.000 2.365 323 W HA 0.346 5.006 4.660 -0.000 0.000 0.316 323 W C -2.454 173.740 176.519 -0.542 0.000 1.164 323 W CA -2.738 54.155 57.345 -0.753 0.000 1.204 323 W CB 1.854 30.671 29.460 -1.072 0.000 1.213 323 W HN 0.449 nan 8.180 nan 0.000 0.539 324 P HA 0.035 nan 4.420 nan 0.000 0.266 324 P C 1.404 178.215 177.300 -0.816 0.000 1.381 324 P CA 0.286 62.470 63.100 -1.527 0.000 0.940 324 P CB 0.271 30.785 31.700 -1.976 0.000 1.435 325 L N -0.170 120.663 121.223 -0.649 0.000 2.079 325 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 325 L C 1.224 177.808 176.870 -0.477 0.000 1.081 325 L CA 1.586 56.136 54.840 -0.482 0.000 0.752 325 L CB -0.807 41.015 42.059 -0.394 0.000 0.896 325 L HN -0.012 nan 8.230 nan 0.000 0.433 326 D N -0.375 119.607 120.400 -0.698 0.000 2.349 326 D HA -0.038 4.602 4.640 -0.000 0.000 0.214 326 D C 1.872 177.877 176.300 -0.493 0.000 1.063 326 D CA 0.186 53.770 54.000 -0.693 0.000 0.847 326 D CB 0.134 40.232 40.800 -1.170 0.000 0.933 326 D HN 0.435 nan 8.370 nan 0.000 0.513 327 K N 0.646 120.845 120.400 -0.334 0.000 2.286 327 K HA -0.150 4.170 4.320 -0.000 0.000 0.203 327 K C 0.356 176.864 176.600 -0.154 0.000 1.045 327 K CA 1.183 57.424 56.287 -0.077 0.000 0.935 327 K CB 0.143 32.612 32.500 -0.051 0.000 0.737 327 K HN -0.097 nan 8.250 nan 0.000 0.460 328 D N 0.171 120.457 120.400 -0.191 0.000 2.398 328 D HA 0.040 4.680 4.640 -0.000 0.000 0.210 328 D C 0.704 176.915 176.300 -0.148 0.000 1.094 328 D CA -0.013 53.846 54.000 -0.235 0.000 0.839 328 D CB 0.192 40.910 40.800 -0.137 0.000 0.963 328 D HN 0.196 nan 8.370 nan 0.000 0.506 329 N N 0.486 119.189 118.700 0.005 0.000 2.364 329 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 329 N C 0.715 176.447 175.510 0.370 0.000 1.022 329 N CA 0.343 53.516 53.050 0.205 0.000 0.883 329 N CB -0.067 38.595 38.487 0.292 0.000 0.965 329 N HN 0.115 nan 8.380 nan 0.000 0.438 330 F N -0.833 119.294 119.950 0.296 0.000 2.571 330 F HA -0.351 4.176 4.527 -0.000 0.000 0.671 330 F C 0.237 176.008 175.800 -0.050 0.000 0.488 330 F CA 1.633 59.711 58.000 0.129 0.000 0.731 330 F CB -0.699 38.311 39.000 0.017 0.000 1.619 330 F HN 0.067 nan 8.300 nan 0.000 0.262 331 E N -1.493 118.790 120.200 0.138 0.000 2.292 331 E HA 0.384 4.734 4.350 -0.000 0.000 0.272 331 E C -1.470 175.130 176.600 0.000 0.000 0.881 331 E CA -0.909 55.423 56.400 -0.113 0.000 0.754 331 E CB 2.272 31.992 29.700 0.033 0.000 1.201 331 E HN 0.154 nan 8.360 nan 0.000 0.425 332 Y N 2.707 122.869 120.300 -0.229 0.000 2.299 332 Y HA 0.220 4.770 4.550 -0.000 0.000 0.326 332 Y C -0.648 175.329 175.900 0.129 0.000 1.164 332 Y CA -0.001 58.169 58.100 0.117 0.000 1.234 332 Y CB 0.727 39.363 38.460 0.293 0.000 1.219 332 Y HN 0.482 nan 8.280 nan 0.000 0.497 333 H N 5.325 124.001 119.070 -0.657 0.000 2.637 333 H HA 0.250 4.806 4.556 -0.000 0.000 0.363 333 H C -1.300 173.487 175.328 -0.902 0.000 1.131 333 H CA -0.732 54.997 56.048 -0.532 0.000 1.183 333 H CB 0.917 30.581 29.762 -0.163 0.000 1.637 333 H HN 0.752 nan 8.280 nan 0.000 0.531 334 Y N 2.825 122.915 120.300 -0.351 0.000 2.550 334 Y HA 0.055 4.605 4.550 -0.000 0.000 0.343 334 Y C -1.516 174.487 175.900 0.172 0.000 1.245 334 Y CA -1.236 56.882 58.100 0.031 0.000 1.462 334 Y CB -0.326 38.211 38.460 0.127 0.000 1.340 334 Y HN 0.496 nan 8.280 nan 0.000 0.604 335 P HA -0.015 nan 4.420 nan 0.000 0.260 335 P C 0.046 177.492 177.300 0.243 0.000 1.172 335 P CA 0.540 63.794 63.100 0.257 0.000 0.760 335 P CB 0.519 32.379 31.700 0.266 0.000 0.773 336 R N 2.800 123.420 120.500 0.200 0.000 2.223 336 R HA 0.173 4.513 4.340 -0.000 0.000 0.198 336 R C 1.404 177.839 176.300 0.226 0.000 0.984 336 R CA 0.633 56.856 56.100 0.206 0.000 1.018 336 R CB -0.288 30.085 30.300 0.122 0.000 0.945 336 R HN 0.766 nan 8.270 nan 0.000 0.479 337 G N 1.568 110.457 108.800 0.148 0.000 2.601 337 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.252 337 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.252 337 G C -0.359 174.645 174.900 0.174 0.000 1.294 337 G CA -0.151 44.986 45.100 0.063 0.000 0.912 337 G HN 0.302 nan 8.290 nan 0.000 0.574 338 F N -0.877 119.088 119.950 0.025 0.000 2.267 338 F HA -0.085 4.442 4.527 -0.000 0.000 0.352 338 F C 0.071 175.879 175.800 0.014 0.000 1.111 338 F CA 1.432 59.441 58.000 0.015 0.000 1.207 338 F CB -0.963 38.042 39.000 0.009 0.000 1.743 338 F HN 0.623 nan 8.300 nan 0.000 0.776 339 D N 2.162 122.636 120.400 0.124 0.000 2.412 339 D HA 0.490 5.130 4.640 -0.000 0.000 0.276 339 D C -0.561 175.782 176.300 0.073 0.000 1.196 339 D CA -0.471 53.581 54.000 0.087 0.000 0.905 339 D CB 0.772 41.603 40.800 0.051 0.000 1.081 339 D HN 0.431 nan 8.370 nan 0.000 0.502 340 D N 0.000 120.454 120.400 0.090 0.000 6.856 340 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 340 D CA 0.000 54.044 54.000 0.073 0.000 0.868 340 D CB 0.000 40.860 40.800 0.099 0.000 0.688 340 D HN 0.000 nan 8.370 nan 0.000 0.683