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 2woj_1_B DATA FIRST_RESID 4 DATA SEQUENCE TVEPNLHSLI TSTTHKWIFV GGKGGVGKTT SSCSIAIQMA LSQPNKQFLL DATA SEQUENCE ISTDPAHNLS DAFGEKFGKD ARKVTGMNNL SCMEIDPSAA LKDMNDMAVS DATA SEQUENCE RAXXXXXXXX XXXXXXXXXX XXLADLTGSI PGIDEALSFM EVMKHIKRQE DATA SEQUENCE XXXXXTFDTV IFDTAPTGHT LRFLQLPNTL SKLLEKFGEI XXXXXXXXXX DATA SEQUENCE XXXXXXVDIS GKLNELKANV ETIRQQFTDP DLTTFVCVCI SEFLSLYETE DATA SEQUENCE RLIQELISYD MDVNSIIVNQ LLFAENXXXX XCKRCQARWK MQKKYLDQID DATA SEQUENCE ELYEDFHVVK MPLCAGEIRG LNNLTKFSQF LNKEYNPITD GKVIYEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.721 174.700 0.035 0.000 1.109 4 T CA 0.000 62.120 62.100 0.034 0.000 1.349 4 T CB 0.000 68.893 68.868 0.042 0.000 0.612 5 V N 1.927 121.857 119.914 0.027 0.000 2.649 5 V HA 0.425 4.545 4.120 -0.000 0.000 0.292 5 V C 0.903 177.042 176.094 0.075 0.000 1.055 5 V CA -0.258 62.041 62.300 -0.001 0.000 1.023 5 V CB 1.086 32.841 31.823 -0.114 0.000 0.992 5 V HN 1.062 nan 8.190 nan 0.000 0.480 6 E N 7.283 127.577 120.200 0.156 0.000 2.480 6 E HA 0.043 4.393 4.350 -0.000 0.000 0.258 6 E C -2.020 174.758 176.600 0.296 0.000 0.984 6 E CA -1.168 55.366 56.400 0.223 0.000 0.930 6 E CB 0.664 30.511 29.700 0.246 0.000 0.936 6 E HN 0.370 nan 8.360 nan 0.000 0.466 7 P HA 0.089 nan 4.420 nan 0.000 0.226 7 P C -1.543 175.846 177.300 0.150 0.000 1.758 7 P CA -0.079 63.127 63.100 0.177 0.000 0.896 7 P CB -0.478 31.304 31.700 0.137 0.000 1.784 8 N N -0.984 117.801 118.700 0.142 0.000 2.934 8 N HA 0.226 4.966 4.740 -0.000 0.000 0.253 8 N C -0.369 175.107 175.510 -0.056 0.000 1.466 8 N CA -0.992 52.093 53.050 0.059 0.000 0.858 8 N CB 0.352 38.874 38.487 0.057 0.000 1.459 8 N HN -0.235 nan 8.380 nan 0.000 0.532 9 L N 0.227 121.406 121.223 -0.072 0.000 2.872 9 L HA 0.247 4.587 4.340 -0.000 0.000 0.245 9 L C 1.308 178.095 176.870 -0.137 0.000 1.211 9 L CA -0.139 54.601 54.840 -0.166 0.000 1.013 9 L CB -0.798 41.194 42.059 -0.112 0.000 1.326 9 L HN 0.740 nan 8.230 nan 0.000 0.525 10 H N 0.653 119.628 119.070 -0.159 0.000 2.321 10 H HA -0.206 4.350 4.556 -0.000 0.000 0.295 10 H C 2.268 177.529 175.328 -0.111 0.000 1.102 10 H CA 2.288 58.270 56.048 -0.109 0.000 1.266 10 H CB 0.311 30.033 29.762 -0.067 0.000 1.363 10 H HN 0.196 nan 8.280 nan 0.000 0.492 11 S N -0.307 115.297 115.700 -0.161 0.000 2.383 11 S HA -0.129 4.341 4.470 -0.000 0.000 0.229 11 S C 2.056 176.543 174.600 -0.188 0.000 1.030 11 S CA 1.192 59.294 58.200 -0.163 0.000 1.002 11 S CB -0.349 62.805 63.200 -0.077 0.000 0.829 11 S HN 0.391 nan 8.310 nan 0.000 0.467 12 L N 1.493 122.577 121.223 -0.231 0.000 2.095 12 L HA 0.225 4.565 4.340 -0.000 0.000 0.204 12 L C 1.810 178.557 176.870 -0.204 0.000 1.080 12 L CA 1.365 56.052 54.840 -0.254 0.000 0.759 12 L CB -0.493 41.406 42.059 -0.267 0.000 0.914 12 L HN 0.241 nan 8.230 nan 0.000 0.439 13 I N -0.296 120.150 120.570 -0.206 0.000 2.361 13 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 13 I C 1.698 177.707 176.117 -0.178 0.000 1.133 13 I CA 1.698 62.884 61.300 -0.189 0.000 1.413 13 I CB -0.496 37.399 38.000 -0.175 0.000 1.073 13 I HN 0.483 nan 8.210 nan 0.000 0.424 14 T N -3.250 111.161 114.554 -0.239 0.000 3.105 14 T HA 0.126 4.476 4.350 -0.000 0.000 0.253 14 T C 0.801 175.453 174.700 -0.080 0.000 1.047 14 T CA -0.289 61.698 62.100 -0.187 0.000 0.944 14 T CB -0.083 68.591 68.868 -0.323 0.000 1.016 14 T HN 0.104 nan 8.240 nan 0.000 0.544 15 S N 2.197 117.872 115.700 -0.042 0.000 2.560 15 S HA 0.208 4.678 4.470 -0.000 0.000 0.284 15 S C 1.403 176.052 174.600 0.083 0.000 1.327 15 S CA 0.257 58.493 58.200 0.060 0.000 1.055 15 S CB 0.541 63.845 63.200 0.174 0.000 0.868 15 S HN 0.633 nan 8.310 nan 0.000 0.506 16 T N 0.137 114.735 114.554 0.073 0.000 3.092 16 T HA 0.154 4.504 4.350 -0.000 0.000 0.258 16 T C 1.204 175.923 174.700 0.030 0.000 1.031 16 T CA 0.403 62.529 62.100 0.043 0.000 0.925 16 T CB -0.154 68.727 68.868 0.021 0.000 1.036 16 T HN 0.689 nan 8.240 nan 0.000 0.544 17 T N -2.247 112.341 114.554 0.057 0.000 2.964 17 T HA 0.210 4.560 4.350 -0.000 0.000 0.249 17 T C 0.584 175.239 174.700 -0.074 0.000 1.000 17 T CA -0.282 61.802 62.100 -0.026 0.000 0.992 17 T CB -0.405 68.420 68.868 -0.071 0.000 1.087 17 T HN 0.470 nan 8.240 nan 0.000 0.489 18 H N 1.769 120.844 119.070 0.008 0.000 2.929 18 H HA 0.278 4.834 4.556 -0.000 0.000 0.317 18 H C 0.553 175.838 175.328 -0.071 0.000 1.031 18 H CA 0.420 56.476 56.048 0.014 0.000 1.466 18 H CB 1.371 31.161 29.762 0.046 0.000 1.482 18 H HN 0.337 nan 8.280 nan 0.000 0.561 19 K N 2.756 123.104 120.400 -0.086 0.000 2.365 19 K HA 0.060 4.380 4.320 -0.000 0.000 0.195 19 K C -0.410 175.860 176.600 -0.549 0.000 1.079 19 K CA 0.473 56.498 56.287 -0.436 0.000 0.979 19 K CB 0.773 32.871 32.500 -0.670 0.000 0.929 19 K HN 0.461 nan 8.250 nan 0.000 0.523 20 W N 1.436 122.833 121.300 0.162 0.000 2.647 20 W HA 0.483 5.143 4.660 -0.000 0.000 0.328 20 W C -0.927 175.636 176.519 0.072 0.000 1.018 20 W CA -0.524 56.898 57.345 0.129 0.000 1.245 20 W CB 0.996 30.617 29.460 0.269 0.000 1.356 20 W HN -0.230 nan 8.180 nan 0.000 0.443 21 I N 3.911 124.563 120.570 0.137 0.000 2.439 21 I HA 0.330 4.500 4.170 -0.000 0.000 0.283 21 I C -0.944 175.150 176.117 -0.038 0.000 1.023 21 I CA -0.842 60.504 61.300 0.077 0.000 1.100 21 I CB 0.905 38.915 38.000 0.017 0.000 1.238 21 I HN 0.185 nan 8.210 nan 0.000 0.445 22 F N 5.750 125.738 119.950 0.063 0.000 2.404 22 F HA 0.469 4.996 4.527 -0.000 0.000 0.345 22 F C 0.194 175.681 175.800 -0.521 0.000 1.110 22 F CA -0.645 57.246 58.000 -0.181 0.000 1.130 22 F CB 1.540 40.333 39.000 -0.346 0.000 1.129 22 F HN 0.011 nan 8.300 nan 0.000 0.500 23 V N 3.054 122.816 119.914 -0.254 0.000 2.407 23 V HA 0.849 4.969 4.120 -0.000 0.000 0.291 23 V C 0.132 176.053 176.094 -0.288 0.000 1.018 23 V CA -0.492 61.630 62.300 -0.296 0.000 0.842 23 V CB 1.007 32.764 31.823 -0.109 0.000 0.996 23 V HN 0.939 nan 8.190 nan 0.000 0.426 24 G N 2.161 110.760 108.800 -0.334 0.000 2.788 24 G HA2 0.941 4.901 3.960 -0.000 0.000 0.293 24 G HA3 0.941 4.901 3.960 -0.000 0.000 0.293 24 G C -0.396 174.629 174.900 0.208 0.000 1.392 24 G CA -0.225 44.895 45.100 0.034 0.000 0.810 24 G HN 1.328 nan 8.290 nan 0.000 0.508 25 G N -1.165 107.770 108.800 0.225 0.000 2.369 25 G HA2 0.392 4.352 3.960 -0.000 0.000 0.293 25 G HA3 0.392 4.352 3.960 -0.000 0.000 0.293 25 G C -0.696 174.260 174.900 0.094 0.000 1.301 25 G CA -0.301 44.884 45.100 0.142 0.000 0.913 25 G HN 0.665 nan 8.290 nan 0.000 0.540 26 K N -0.203 120.232 120.400 0.059 0.000 2.344 26 K HA 0.448 4.768 4.320 -0.000 0.000 0.260 26 K C 1.186 177.813 176.600 0.046 0.000 0.988 26 K CA 0.437 56.752 56.287 0.047 0.000 0.909 26 K CB -0.001 32.517 32.500 0.030 0.000 0.968 26 K HN 1.068 nan 8.250 nan 0.000 0.505 27 G N 0.063 108.888 108.800 0.043 0.000 2.432 27 G HA2 0.309 4.269 3.960 -0.000 0.000 0.239 27 G HA3 0.309 4.269 3.960 -0.000 0.000 0.239 27 G C 0.735 175.649 174.900 0.024 0.000 1.291 27 G CA 0.075 45.196 45.100 0.035 0.000 0.863 27 G HN 0.966 nan 8.290 nan 0.000 0.560 28 G N -0.223 108.587 108.800 0.016 0.000 2.166 28 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 28 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 28 G C 1.223 176.126 174.900 0.004 0.000 0.986 28 G CA 1.159 46.262 45.100 0.006 0.000 0.683 28 G HN 1.958 nan 8.290 nan 0.000 0.527 29 V N -2.867 117.054 119.914 0.013 0.000 3.041 29 V HA 0.532 4.652 4.120 -0.000 0.000 0.260 29 V C 1.814 177.917 176.094 0.015 0.000 1.105 29 V CA 1.447 63.756 62.300 0.015 0.000 1.125 29 V CB -0.153 31.684 31.823 0.023 0.000 0.730 29 V HN 2.242 nan 8.190 nan 0.000 0.479 30 G N 0.251 109.054 108.800 0.005 0.000 2.186 30 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.130 30 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.130 30 G C 0.419 175.325 174.900 0.010 0.000 1.031 30 G CA 0.214 45.312 45.100 -0.004 0.000 0.697 30 G HN 0.456 nan 8.290 nan 0.000 0.494 31 K N -0.440 119.966 120.400 0.011 0.000 2.032 31 K HA -0.080 4.240 4.320 -0.000 0.000 0.209 31 K C 2.564 179.163 176.600 -0.002 0.000 1.048 31 K CA 1.964 58.257 56.287 0.010 0.000 0.927 31 K CB -0.231 32.279 32.500 0.018 0.000 0.712 31 K HN 0.312 nan 8.250 nan 0.000 0.441 32 T N 0.681 115.228 114.554 -0.011 0.000 2.777 32 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 32 T C 1.933 176.599 174.700 -0.056 0.000 1.040 32 T CA 1.706 63.792 62.100 -0.023 0.000 1.141 32 T CB -0.320 68.537 68.868 -0.018 0.000 0.868 32 T HN 0.279 nan 8.240 nan 0.000 0.444 33 T N 1.779 116.290 114.554 -0.072 0.000 2.720 33 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 33 T C 2.389 177.091 174.700 0.003 0.000 1.037 33 T CA 1.436 63.475 62.100 -0.101 0.000 1.144 33 T CB -0.348 68.413 68.868 -0.178 0.000 0.864 33 T HN 0.288 nan 8.240 nan 0.000 0.444 34 S N 1.474 117.204 115.700 0.049 0.000 2.371 34 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 34 S C 2.564 177.181 174.600 0.028 0.000 1.029 34 S CA 1.215 59.470 58.200 0.091 0.000 0.978 34 S CB -0.348 62.897 63.200 0.074 0.000 0.833 34 S HN 0.747 nan 8.310 nan 0.000 0.466 35 S N 0.974 116.672 115.700 -0.004 0.000 2.368 35 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 35 S C 2.078 176.663 174.600 -0.024 0.000 1.029 35 S CA 1.124 59.307 58.200 -0.028 0.000 0.988 35 S CB -1.106 62.076 63.200 -0.031 0.000 0.838 35 S HN 0.551 nan 8.310 nan 0.000 0.462 36 C N 1.754 121.043 119.300 -0.019 0.000 2.413 36 C HA -0.003 4.457 4.460 -0.000 0.000 0.276 36 C C 3.314 178.313 174.990 0.015 0.000 1.248 36 C CA 1.192 60.209 59.018 -0.001 0.000 1.742 36 C CB -1.628 25.994 27.740 -0.196 0.000 2.017 36 C HN 0.673 nan 8.230 nan 0.000 0.481 37 S N 0.769 116.480 115.700 0.018 0.000 2.368 37 S HA -0.070 4.400 4.470 -0.000 0.000 0.224 37 S C 1.623 176.210 174.600 -0.023 0.000 1.029 37 S CA 1.316 59.541 58.200 0.041 0.000 0.988 37 S CB -0.338 62.947 63.200 0.142 0.000 0.838 37 S HN 0.565 nan 8.310 nan 0.000 0.462 38 I N 1.718 122.264 120.570 -0.041 0.000 2.179 38 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 38 I C 2.676 178.701 176.117 -0.154 0.000 1.088 38 I CA 1.140 62.385 61.300 -0.093 0.000 1.357 38 I CB -0.456 37.493 38.000 -0.085 0.000 1.051 38 I HN 0.261 nan 8.210 nan 0.000 0.409 39 A N 0.920 123.658 122.820 -0.137 0.000 1.902 39 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 39 A C 2.298 179.735 177.584 -0.245 0.000 1.181 39 A CA 1.576 53.487 52.037 -0.209 0.000 0.623 39 A CB -0.862 18.067 19.000 -0.117 0.000 0.818 39 A HN 0.379 nan 8.150 nan 0.000 0.443 40 I N -0.584 119.922 120.570 -0.107 0.000 2.179 40 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 40 I C 2.764 178.790 176.117 -0.151 0.000 1.088 40 I CA 1.292 62.541 61.300 -0.084 0.000 1.357 40 I CB -0.349 37.661 38.000 0.017 0.000 1.051 40 I HN 0.329 nan 8.210 nan 0.000 0.409 41 Q N 0.074 119.784 119.800 -0.151 0.000 2.096 41 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 41 Q C 2.279 178.140 176.000 -0.232 0.000 0.982 41 Q CA 1.741 57.450 55.803 -0.157 0.000 0.850 41 Q CB -0.307 28.353 28.738 -0.131 0.000 0.901 41 Q HN 0.575 nan 8.270 nan 0.000 0.422 42 M N -0.426 118.953 119.600 -0.368 0.000 2.132 42 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 42 M C 2.274 178.142 176.300 -0.721 0.000 1.065 42 M CA 1.448 56.411 55.300 -0.561 0.000 1.122 42 M CB -0.370 31.741 32.600 -0.816 0.000 1.365 42 M HN 0.153 nan 8.290 nan 0.000 0.411 43 A N 0.546 122.901 122.820 -0.774 0.000 1.902 43 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 43 A C 2.072 179.588 177.584 -0.113 0.000 1.181 43 A CA 1.407 53.210 52.037 -0.390 0.000 0.623 43 A CB -0.922 17.944 19.000 -0.224 0.000 0.818 43 A HN 0.458 nan 8.150 nan 0.000 0.443 44 L N -0.795 120.353 121.223 -0.125 0.000 2.141 44 L HA -0.097 4.242 4.340 -0.000 0.000 0.209 44 L C 2.793 179.638 176.870 -0.043 0.000 1.094 44 L CA 1.419 56.223 54.840 -0.060 0.000 0.763 44 L CB -0.248 41.775 42.059 -0.061 0.000 0.908 44 L HN 0.497 nan 8.230 nan 0.000 0.437 45 S N -0.973 114.684 115.700 -0.071 0.000 2.470 45 S HA -0.008 4.462 4.470 -0.000 0.000 0.225 45 S C 0.917 175.520 174.600 0.006 0.000 1.006 45 S CA 0.337 58.512 58.200 -0.041 0.000 0.934 45 S CB 0.161 63.315 63.200 -0.076 0.000 0.778 45 S HN 0.444 nan 8.310 nan 0.000 0.517 46 Q N 0.713 120.545 119.800 0.055 0.000 3.064 46 Q HA 0.286 4.626 4.340 -0.000 0.000 0.258 46 Q C -2.427 173.677 176.000 0.172 0.000 0.972 46 Q CA -1.752 54.132 55.803 0.134 0.000 0.761 46 Q CB 1.717 30.599 28.738 0.240 0.000 1.281 46 Q HN 0.242 nan 8.270 nan 0.000 0.455 47 P HA -0.119 nan 4.420 nan 0.000 0.225 47 P C 0.435 177.773 177.300 0.064 0.000 1.148 47 P CA 1.062 64.207 63.100 0.077 0.000 0.779 47 P CB 0.357 32.080 31.700 0.038 0.000 0.780 48 N N -0.910 117.818 118.700 0.047 0.000 2.270 48 N HA 0.077 4.817 4.740 -0.000 0.000 0.198 48 N C 0.327 175.820 175.510 -0.029 0.000 1.117 48 N CA 0.323 53.377 53.050 0.007 0.000 0.845 48 N CB 0.379 38.862 38.487 -0.005 0.000 0.980 48 N HN 0.264 nan 8.380 nan 0.000 0.486 49 K N 0.535 120.920 120.400 -0.025 0.000 2.166 49 K HA 0.338 4.658 4.320 -0.000 0.000 0.245 49 K C -0.117 176.351 176.600 -0.221 0.000 0.967 49 K CA -0.617 55.548 56.287 -0.203 0.000 0.863 49 K CB 1.520 33.786 32.500 -0.389 0.000 1.107 49 K HN -0.149 nan 8.250 nan 0.000 0.436 50 Q N 1.878 121.482 119.800 -0.326 0.000 2.322 50 Q HA 0.373 4.713 4.340 -0.000 0.000 0.265 50 Q C -1.130 174.768 176.000 -0.170 0.000 0.985 50 Q CA -0.339 55.403 55.803 -0.103 0.000 0.849 50 Q CB 1.215 29.916 28.738 -0.061 0.000 1.274 50 Q HN 0.402 nan 8.270 nan 0.000 0.449 51 F N 1.897 121.924 119.950 0.127 0.000 2.480 51 F HA 0.468 4.995 4.527 -0.000 0.000 0.329 51 F C -0.120 175.532 175.800 -0.246 0.000 1.091 51 F CA -1.072 56.905 58.000 -0.038 0.000 0.972 51 F CB 1.407 40.349 39.000 -0.097 0.000 1.150 51 F HN 0.307 nan 8.300 nan 0.000 0.467 52 L N 4.539 125.528 121.223 -0.390 0.000 2.333 52 L HA 0.660 5.000 4.340 -0.000 0.000 0.280 52 L C -1.639 174.931 176.870 -0.499 0.000 1.004 52 L CA -0.787 53.584 54.840 -0.781 0.000 0.820 52 L CB 1.459 42.658 42.059 -1.434 0.000 1.247 52 L HN 0.557 nan 8.230 nan 0.000 0.416 53 L N 6.719 127.687 121.223 -0.425 0.000 2.280 53 L HA 0.604 4.944 4.340 -0.000 0.000 0.287 53 L C -0.978 175.684 176.870 -0.348 0.000 1.023 53 L CA -0.013 54.625 54.840 -0.336 0.000 0.819 53 L CB 1.135 43.059 42.059 -0.225 0.000 1.212 53 L HN 0.701 nan 8.230 nan 0.000 0.420 54 I N 3.749 124.113 120.570 -0.343 0.000 2.406 54 I HA 0.439 4.609 4.170 -0.000 0.000 0.290 54 I C -0.438 175.636 176.117 -0.071 0.000 0.999 54 I CA -0.244 60.915 61.300 -0.235 0.000 1.124 54 I CB 1.839 39.677 38.000 -0.269 0.000 1.289 54 I HN 0.715 nan 8.210 nan 0.000 0.441 55 S N 4.079 119.784 115.700 0.009 0.000 2.465 55 S HA 0.217 4.687 4.470 -0.000 0.000 0.279 55 S C 0.874 175.586 174.600 0.187 0.000 1.201 55 S CA -0.045 58.237 58.200 0.137 0.000 1.053 55 S CB 0.528 63.903 63.200 0.291 0.000 0.953 55 S HN 0.765 nan 8.310 nan 0.000 0.488 56 T N 0.795 115.414 114.554 0.108 0.000 3.163 56 T HA 0.177 4.527 4.350 -0.000 0.000 0.252 56 T C 0.098 174.777 174.700 -0.036 0.000 1.056 56 T CA -0.438 61.675 62.100 0.021 0.000 0.947 56 T CB -0.165 68.615 68.868 -0.146 0.000 1.016 56 T HN 0.540 nan 8.240 nan 0.000 0.554 57 D N 2.553 122.928 120.400 -0.041 0.000 2.325 57 D HA 0.247 4.887 4.640 -0.000 0.000 0.251 57 D C -1.691 174.376 176.300 -0.388 0.000 1.196 57 D CA -2.512 51.407 54.000 -0.135 0.000 0.866 57 D CB 1.923 42.679 40.800 -0.074 0.000 1.101 57 D HN -0.000 nan 8.370 nan 0.000 0.476 58 P HA -0.015 nan 4.420 nan 0.000 0.219 58 P C -0.279 176.753 177.300 -0.447 0.000 1.146 58 P CA 0.695 63.567 63.100 -0.379 0.000 0.808 58 P CB 0.254 31.840 31.700 -0.188 0.000 0.779 59 A N 0.543 123.180 122.820 -0.305 0.000 2.774 59 A HA 0.188 4.508 4.320 -0.000 0.000 0.326 59 A C -0.021 177.470 177.584 -0.154 0.000 1.478 59 A CA -0.439 51.489 52.037 -0.181 0.000 1.099 59 A CB -0.933 18.015 19.000 -0.087 0.000 1.148 59 A HN 0.111 nan 8.150 nan 0.000 0.519 60 H N 1.229 120.314 119.070 0.024 0.000 2.771 60 H HA 0.138 4.694 4.556 -0.000 0.000 0.364 60 H C 0.052 175.405 175.328 0.042 0.000 1.133 60 H CA 0.202 56.272 56.048 0.038 0.000 1.423 60 H CB 0.891 30.686 29.762 0.056 0.000 1.425 60 H HN 0.658 nan 8.280 nan 0.000 0.606 61 N N 1.325 120.135 118.700 0.184 0.000 2.116 61 N HA 0.053 4.793 4.740 -0.000 0.000 0.230 61 N C 1.624 177.217 175.510 0.138 0.000 1.326 61 N CA 0.004 53.126 53.050 0.120 0.000 0.867 61 N CB 0.801 39.322 38.487 0.055 0.000 1.174 61 N HN 0.426 nan 8.380 nan 0.000 0.506 62 L N 0.333 121.675 121.223 0.198 0.000 2.056 62 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 62 L C 2.083 179.243 176.870 0.485 0.000 1.078 62 L CA 1.082 56.091 54.840 0.282 0.000 0.749 62 L CB -0.344 41.840 42.059 0.209 0.000 0.901 62 L HN 0.028 nan 8.230 nan 0.000 0.433 63 S N -0.124 115.839 115.700 0.438 0.000 2.359 63 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 63 S C 1.547 176.234 174.600 0.145 0.000 1.035 63 S CA 1.579 59.928 58.200 0.249 0.000 1.018 63 S CB -0.352 62.897 63.200 0.083 0.000 0.876 63 S HN 0.462 nan 8.310 nan 0.000 0.448 64 D N 1.755 122.223 120.400 0.114 0.000 2.117 64 D HA -0.017 4.623 4.640 -0.000 0.000 0.197 64 D C 2.140 178.464 176.300 0.039 0.000 0.987 64 D CA 1.229 55.263 54.000 0.057 0.000 0.829 64 D CB -0.465 40.358 40.800 0.039 0.000 0.961 64 D HN 0.419 nan 8.370 nan 0.000 0.460 65 A N 0.112 122.954 122.820 0.037 0.000 1.930 65 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 65 A C 1.871 179.364 177.584 -0.153 0.000 1.175 65 A CA 0.945 52.924 52.037 -0.097 0.000 0.627 65 A CB -0.696 18.196 19.000 -0.181 0.000 0.815 65 A HN 0.138 nan 8.150 nan 0.000 0.443 66 F N -1.072 118.941 119.950 0.105 0.000 2.619 66 F HA 0.322 4.849 4.527 -0.000 0.000 0.293 66 F C 1.872 177.692 175.800 0.034 0.000 1.119 66 F CA 0.707 58.772 58.000 0.108 0.000 1.445 66 F CB 0.093 39.250 39.000 0.261 0.000 1.119 66 F HN 0.369 nan 8.300 nan 0.000 0.573 67 G N 1.196 110.089 108.800 0.154 0.000 2.149 67 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.235 67 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.235 67 G C -0.152 174.734 174.900 -0.023 0.000 1.018 67 G CA 0.310 45.438 45.100 0.048 0.000 0.728 67 G HN 0.466 nan 8.290 nan 0.000 0.508 68 E N -1.645 118.481 120.200 -0.123 0.000 2.433 68 E HA 0.694 5.044 4.350 -0.000 0.000 0.278 68 E C -0.795 175.463 176.600 -0.571 0.000 0.976 68 E CA -1.509 54.706 56.400 -0.308 0.000 0.793 68 E CB 1.217 30.717 29.700 -0.334 0.000 1.311 68 E HN 0.034 nan 8.360 nan 0.000 0.460 69 K N 1.403 121.512 120.400 -0.485 0.000 2.284 69 K HA 0.322 4.642 4.320 -0.000 0.000 0.287 69 K C -1.741 174.552 176.600 -0.512 0.000 1.081 69 K CA -0.166 55.886 56.287 -0.392 0.000 0.910 69 K CB -0.032 32.358 32.500 -0.183 0.000 1.088 69 K HN 0.354 nan 8.250 nan 0.000 0.478 70 F N 1.475 121.411 119.950 -0.023 0.000 2.461 70 F HA 0.789 5.316 4.527 -0.000 0.000 0.332 70 F C 1.298 177.058 175.800 -0.066 0.000 1.073 70 F CA -0.182 57.788 58.000 -0.050 0.000 1.017 70 F CB 1.650 40.612 39.000 -0.062 0.000 1.301 70 F HN 0.610 nan 8.300 nan 0.000 0.492 71 G N -0.117 108.767 108.800 0.140 0.000 2.570 71 G HA2 0.288 4.248 3.960 -0.000 0.000 0.310 71 G HA3 0.288 4.248 3.960 -0.000 0.000 0.310 71 G C -0.404 174.501 174.900 0.008 0.000 1.266 71 G CA -0.467 44.653 45.100 0.033 0.000 0.825 71 G HN 0.566 nan 8.290 nan 0.000 0.483 72 K N -0.687 119.722 120.400 0.015 0.000 2.365 72 K HA 0.116 4.436 4.320 -0.000 0.000 0.199 72 K C -0.263 176.363 176.600 0.042 0.000 1.045 72 K CA 0.999 57.301 56.287 0.025 0.000 0.962 72 K CB 0.212 32.736 32.500 0.039 0.000 0.759 72 K HN 0.215 nan 8.250 nan 0.000 0.469 73 D N 1.697 122.126 120.400 0.048 0.000 2.233 73 D HA 0.217 4.857 4.640 -0.000 0.000 0.240 73 D C -0.669 175.674 176.300 0.072 0.000 1.074 73 D CA -0.279 53.758 54.000 0.063 0.000 0.838 73 D CB 1.733 42.567 40.800 0.056 0.000 1.124 73 D HN 0.330 nan 8.370 nan 0.000 0.475 74 A N 3.692 126.564 122.820 0.087 0.000 2.567 74 A HA 0.084 4.404 4.320 -0.000 0.000 0.240 74 A C 0.292 177.936 177.584 0.100 0.000 1.053 74 A CA 0.538 52.621 52.037 0.076 0.000 0.755 74 A CB 0.150 19.260 19.000 0.183 0.000 0.978 74 A HN 0.537 nan 8.150 nan 0.000 0.507 75 R N 1.836 122.388 120.500 0.086 0.000 2.686 75 R HA 0.341 4.681 4.340 -0.000 0.000 0.283 75 R C -0.675 175.683 176.300 0.098 0.000 0.978 75 R CA -1.053 55.129 56.100 0.135 0.000 0.897 75 R CB 1.672 32.110 30.300 0.231 0.000 1.192 75 R HN 0.627 nan 8.270 nan 0.000 0.457 76 K N 1.553 122.004 120.400 0.086 0.000 2.448 76 K HA 0.059 4.379 4.320 -0.000 0.000 0.278 76 K C -0.123 176.511 176.600 0.058 0.000 1.009 76 K CA 0.032 56.344 56.287 0.042 0.000 0.995 76 K CB 0.770 33.292 32.500 0.037 0.000 0.917 76 K HN 0.301 nan 8.250 nan 0.000 0.481 77 V N 3.948 123.822 119.914 -0.068 0.000 2.485 77 V HA -0.040 4.080 4.120 -0.000 0.000 0.287 77 V C 0.588 176.647 176.094 -0.058 0.000 1.022 77 V CA 0.110 62.330 62.300 -0.133 0.000 1.067 77 V CB 0.483 32.026 31.823 -0.466 0.000 0.967 77 V HN 0.691 nan 8.190 nan 0.000 0.479 78 T N 4.847 119.389 114.554 -0.019 0.000 2.902 78 T HA 0.391 4.741 4.350 -0.000 0.000 0.301 78 T C 1.281 175.983 174.700 0.002 0.000 1.012 78 T CA 0.900 62.998 62.100 -0.004 0.000 1.151 78 T CB 0.693 69.560 68.868 -0.001 0.000 0.946 78 T HN 1.340 nan 8.240 nan 0.000 0.542 79 G N 2.748 111.552 108.800 0.006 0.000 2.213 79 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.236 79 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.236 79 G C 0.106 175.010 174.900 0.007 0.000 0.991 79 G CA -0.384 44.724 45.100 0.013 0.000 0.629 79 G HN 0.566 nan 8.290 nan 0.000 0.517 80 M N 0.667 120.263 119.600 -0.007 0.000 2.364 80 M HA 0.462 4.942 4.480 -0.000 0.000 0.334 80 M C 0.616 176.919 176.300 0.005 0.000 1.107 80 M CA -0.795 54.501 55.300 -0.006 0.000 0.988 80 M CB 1.401 33.984 32.600 -0.029 0.000 1.673 80 M HN -0.021 nan 8.290 nan 0.000 0.441 81 N N 1.979 120.688 118.700 0.016 0.000 2.416 81 N HA -0.041 4.699 4.740 -0.000 0.000 0.177 81 N C 0.517 176.052 175.510 0.042 0.000 1.036 81 N CA 0.793 53.856 53.050 0.023 0.000 0.901 81 N CB 0.152 38.652 38.487 0.020 0.000 0.976 81 N HN 0.659 nan 8.380 nan 0.000 0.444 82 N N -0.314 118.425 118.700 0.064 0.000 2.307 82 N HA 0.079 4.819 4.740 -0.000 0.000 0.248 82 N C -0.865 174.753 175.510 0.180 0.000 1.322 82 N CA -0.281 52.844 53.050 0.125 0.000 0.861 82 N CB -0.103 38.479 38.487 0.159 0.000 1.303 82 N HN -0.021 nan 8.380 nan 0.000 0.498 83 L N 0.530 121.799 121.223 0.077 0.000 2.381 83 L HA 0.719 5.059 4.340 -0.000 0.000 0.274 83 L C -1.023 175.803 176.870 -0.075 0.000 0.988 83 L CA -0.184 54.662 54.840 0.011 0.000 0.824 83 L CB 2.095 44.110 42.059 -0.073 0.000 1.263 83 L HN 0.054 nan 8.230 nan 0.000 0.410 84 S N 2.833 118.455 115.700 -0.129 0.000 2.600 84 S HA 0.808 5.278 4.470 -0.000 0.000 0.300 84 S C -1.130 173.210 174.600 -0.434 0.000 1.087 84 S CA -0.522 57.553 58.200 -0.209 0.000 0.965 84 S CB 1.644 64.823 63.200 -0.034 0.000 1.089 84 S HN 0.755 nan 8.310 nan 0.000 0.496 85 C N 2.166 121.103 119.300 -0.604 0.000 2.779 85 C HA 0.785 5.245 4.460 -0.000 0.000 0.314 85 C C -0.332 174.361 174.990 -0.495 0.000 1.231 85 C CA -0.700 57.856 59.018 -0.771 0.000 1.652 85 C CB 1.233 28.021 27.740 -1.586 0.000 2.198 85 C HN 0.922 nan 8.230 nan 0.000 0.483 86 M N 1.844 121.234 119.600 -0.351 0.000 2.324 86 M HA 0.433 4.913 4.480 -0.000 0.000 0.288 86 M C -1.713 174.481 176.300 -0.177 0.000 1.097 86 M CA 0.031 55.222 55.300 -0.182 0.000 0.928 86 M CB 1.720 34.234 32.600 -0.143 0.000 1.648 86 M HN 0.792 nan 8.290 nan 0.000 0.460 87 E N 6.026 126.107 120.200 -0.198 0.000 2.267 87 E HA 0.361 4.710 4.350 -0.000 0.000 0.248 87 E C -1.041 175.334 176.600 -0.375 0.000 0.899 87 E CA -0.536 55.540 56.400 -0.540 0.000 0.764 87 E CB 1.357 30.632 29.700 -0.709 0.000 1.227 87 E HN 0.687 nan 8.360 nan 0.000 0.421 88 I N 0.068 120.556 120.570 -0.137 0.000 2.533 88 I HA 0.162 4.332 4.170 -0.000 0.000 0.284 88 I C 0.211 176.409 176.117 0.135 0.000 1.109 88 I CA -0.290 61.037 61.300 0.045 0.000 1.412 88 I CB 0.242 38.315 38.000 0.121 0.000 1.396 88 I HN 0.278 nan 8.210 nan 0.000 0.543 89 D N 8.360 128.815 120.400 0.092 0.000 2.396 89 D HA 0.318 4.958 4.640 -0.000 0.000 0.225 89 D C -1.781 174.577 176.300 0.096 0.000 1.121 89 D CA -2.504 51.563 54.000 0.112 0.000 0.853 89 D CB 1.781 42.624 40.800 0.073 0.000 1.043 89 D HN 0.240 nan 8.370 nan 0.000 0.500 90 P HA -0.124 nan 4.420 nan 0.000 0.217 90 P C 1.201 178.539 177.300 0.064 0.000 1.150 90 P CA 1.046 64.195 63.100 0.082 0.000 0.832 90 P CB 0.219 31.964 31.700 0.075 0.000 0.787 91 S N -0.881 114.852 115.700 0.056 0.000 2.414 91 S HA 0.024 4.494 4.470 -0.000 0.000 0.227 91 S C 2.078 176.703 174.600 0.042 0.000 1.022 91 S CA 0.838 59.065 58.200 0.044 0.000 0.958 91 S CB -1.255 61.968 63.200 0.038 0.000 0.797 91 S HN 0.084 nan 8.310 nan 0.000 0.493 92 A N 2.218 125.066 122.820 0.046 0.000 1.897 92 A HA 0.399 4.719 4.320 -0.000 0.000 0.215 92 A C 2.515 180.125 177.584 0.043 0.000 1.181 92 A CA 1.479 53.540 52.037 0.041 0.000 0.620 92 A CB -1.436 17.588 19.000 0.040 0.000 0.821 92 A HN 0.753 nan 8.150 nan 0.000 0.443 93 A N -0.057 122.794 122.820 0.052 0.000 1.877 93 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 93 A C 2.151 179.765 177.584 0.051 0.000 1.186 93 A CA 1.592 53.663 52.037 0.056 0.000 0.620 93 A CB -0.668 18.375 19.000 0.070 0.000 0.822 93 A HN 0.473 nan 8.150 nan 0.000 0.443 94 L N -0.861 120.391 121.223 0.049 0.000 2.093 94 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 94 L C 2.552 179.443 176.870 0.035 0.000 1.085 94 L CA 1.506 56.371 54.840 0.043 0.000 0.755 94 L CB -0.413 41.671 42.059 0.041 0.000 0.904 94 L HN 0.326 nan 8.230 nan 0.000 0.435 95 K N -0.072 120.347 120.400 0.032 0.000 2.057 95 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 95 K C 1.710 178.326 176.600 0.026 0.000 1.049 95 K CA 1.481 57.784 56.287 0.027 0.000 0.931 95 K CB -0.140 32.375 32.500 0.025 0.000 0.714 95 K HN 0.250 nan 8.250 nan 0.000 0.440 96 D N 0.658 121.076 120.400 0.029 0.000 2.117 96 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 96 D C 1.870 178.186 176.300 0.027 0.000 0.982 96 D CA 1.174 55.190 54.000 0.027 0.000 0.828 96 D CB -0.050 40.768 40.800 0.029 0.000 0.967 96 D HN 0.143 nan 8.370 nan 0.000 0.464 97 M N 0.376 119.995 119.600 0.031 0.000 2.080 97 M HA -0.173 4.307 4.480 -0.000 0.000 0.260 97 M C 1.995 178.309 176.300 0.025 0.000 1.068 97 M CA 1.036 56.354 55.300 0.030 0.000 1.109 97 M CB -0.199 32.423 32.600 0.036 0.000 1.342 97 M HN -0.055 nan 8.290 nan 0.000 0.405 98 N N 0.575 119.290 118.700 0.024 0.000 2.104 98 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 98 N C 1.157 176.677 175.510 0.017 0.000 1.024 98 N CA 1.579 54.641 53.050 0.020 0.000 0.853 98 N CB -0.292 38.206 38.487 0.020 0.000 1.008 98 N HN 0.304 nan 8.380 nan 0.000 0.424 99 D N 0.349 120.759 120.400 0.017 0.000 2.117 99 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 99 D C 2.097 178.405 176.300 0.013 0.000 0.987 99 D CA 0.886 54.894 54.000 0.014 0.000 0.829 99 D CB -0.183 40.626 40.800 0.015 0.000 0.961 99 D HN 0.374 nan 8.370 nan 0.000 0.460 100 M N 0.651 120.260 119.600 0.015 0.000 2.086 100 M HA -0.139 4.341 4.480 -0.000 0.000 0.261 100 M C 2.347 178.654 176.300 0.012 0.000 1.067 100 M CA 1.546 56.853 55.300 0.013 0.000 1.116 100 M CB -0.167 32.442 32.600 0.015 0.000 1.348 100 M HN -0.030 nan 8.290 nan 0.000 0.407 101 A N -0.361 122.467 122.820 0.014 0.000 1.908 101 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 101 A C 2.229 179.820 177.584 0.011 0.000 1.181 101 A CA 1.791 53.836 52.037 0.013 0.000 0.627 101 A CB -1.079 17.929 19.000 0.014 0.000 0.818 101 A HN 0.310 nan 8.150 nan 0.000 0.445 102 V N -0.616 119.305 119.914 0.011 0.000 2.343 102 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 102 V C 2.482 178.581 176.094 0.008 0.000 1.051 102 V CA 2.369 64.674 62.300 0.009 0.000 1.036 102 V CB -0.316 31.512 31.823 0.009 0.000 0.654 102 V HN 0.544 nan 8.190 nan 0.000 0.451 103 S N -2.133 113.572 115.700 0.008 0.000 2.511 103 S HA 0.197 4.667 4.470 -0.000 0.000 0.214 103 S C 0.935 175.539 174.600 0.006 0.000 0.997 103 S CA -0.302 57.902 58.200 0.007 0.000 0.908 103 S CB 0.142 63.346 63.200 0.007 0.000 0.803 103 S HN 0.343 nan 8.310 nan 0.000 0.504 104 R N 2.095 122.599 120.500 0.007 0.000 2.643 104 R HA 0.406 4.746 4.340 -0.000 0.000 0.270 104 R C 0.612 176.915 176.300 0.005 0.000 1.061 104 R CA 0.033 56.136 56.100 0.006 0.000 1.107 104 R CB 0.407 30.711 30.300 0.007 0.000 0.999 104 R HN 0.315 nan 8.270 nan 0.000 0.460 127 A N 0.774 123.606 122.820 0.020 0.000 1.930 127 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 127 A C 1.644 179.241 177.584 0.021 0.000 1.175 127 A CA 2.192 54.243 52.037 0.023 0.000 0.627 127 A CB -0.483 18.532 19.000 0.025 0.000 0.815 127 A HN 0.562 nan 8.150 nan 0.000 0.443 128 D N 1.143 121.554 120.400 0.018 0.000 2.123 128 D HA -0.201 4.438 4.640 -0.000 0.000 0.196 128 D C 1.794 178.103 176.300 0.015 0.000 0.992 128 D CA 1.717 55.727 54.000 0.016 0.000 0.833 128 D CB -0.751 40.057 40.800 0.013 0.000 0.954 128 D HN 0.592 nan 8.370 nan 0.000 0.455 129 L N -0.495 120.736 121.223 0.014 0.000 2.102 129 L HA 0.107 4.447 4.340 -0.000 0.000 0.202 129 L C 2.426 179.305 176.870 0.014 0.000 1.076 129 L CA 1.486 56.333 54.840 0.012 0.000 0.761 129 L CB -1.503 40.562 42.059 0.010 0.000 0.921 129 L HN 0.109 nan 8.230 nan 0.000 0.444 130 T N -2.911 111.654 114.554 0.017 0.000 3.054 130 T HA 0.105 4.455 4.350 -0.000 0.000 0.259 130 T C 1.906 176.621 174.700 0.026 0.000 1.092 130 T CA 0.531 62.643 62.100 0.021 0.000 1.121 130 T CB -0.518 68.363 68.868 0.023 0.000 0.912 130 T HN 0.379 nan 8.240 nan 0.000 0.489 131 G N 1.370 110.186 108.800 0.026 0.000 2.625 131 G HA2 0.015 3.975 3.960 -0.000 0.000 0.214 131 G HA3 0.015 3.975 3.960 -0.000 0.000 0.214 131 G C 1.335 176.250 174.900 0.026 0.000 1.132 131 G CA 0.787 45.905 45.100 0.030 0.000 0.782 131 G HN 0.718 nan 8.290 nan 0.000 0.538 132 S N -0.762 114.950 115.700 0.021 0.000 2.780 132 S HA 0.354 4.824 4.470 -0.000 0.000 0.248 132 S C 0.450 175.059 174.600 0.014 0.000 1.036 132 S CA -0.597 57.613 58.200 0.016 0.000 1.061 132 S CB 0.189 63.397 63.200 0.013 0.000 1.037 132 S HN 0.176 nan 8.310 nan 0.000 0.584 133 I N 3.537 124.117 120.570 0.018 0.000 2.598 133 I HA 0.199 4.369 4.170 -0.000 0.000 0.284 133 I C -2.430 173.700 176.117 0.021 0.000 1.140 133 I CA -1.964 59.346 61.300 0.018 0.000 1.420 133 I CB 0.099 38.110 38.000 0.017 0.000 1.387 133 I HN -0.052 nan 8.210 nan 0.000 0.553 134 P HA 0.026 nan 4.420 nan 0.000 0.262 134 P C 0.827 178.153 177.300 0.042 0.000 1.182 134 P CA 0.671 63.789 63.100 0.030 0.000 0.761 134 P CB 0.612 32.336 31.700 0.040 0.000 0.795 135 G N 2.701 111.534 108.800 0.055 0.000 2.232 135 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.226 135 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.226 135 G C 0.868 175.811 174.900 0.071 0.000 0.996 135 G CA 0.196 45.338 45.100 0.071 0.000 0.626 135 G HN 0.526 nan 8.290 nan 0.000 0.509 136 I N 2.177 122.780 120.570 0.056 0.000 2.264 136 I HA -0.015 4.155 4.170 -0.000 0.000 0.248 136 I C 2.132 178.301 176.117 0.086 0.000 1.111 136 I CA 2.451 63.790 61.300 0.065 0.000 1.382 136 I CB -0.240 37.789 38.000 0.049 0.000 1.060 136 I HN 0.369 nan 8.210 nan 0.000 0.418 137 D N 0.068 120.511 120.400 0.071 0.000 2.117 137 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 137 D C 1.929 178.306 176.300 0.127 0.000 0.987 137 D CA 1.320 55.366 54.000 0.076 0.000 0.829 137 D CB -0.057 40.754 40.800 0.017 0.000 0.961 137 D HN 0.398 nan 8.370 nan 0.000 0.460 138 E N 1.329 121.629 120.200 0.166 0.000 2.072 138 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 138 E C 2.110 178.931 176.600 0.369 0.000 0.985 138 E CA 0.975 57.565 56.400 0.317 0.000 0.801 138 E CB -0.413 29.482 29.700 0.325 0.000 0.750 138 E HN 0.215 nan 8.360 nan 0.000 0.452 139 A N 0.679 123.635 122.820 0.226 0.000 1.892 139 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 139 A C 2.231 179.984 177.584 0.281 0.000 1.188 139 A CA 1.540 53.703 52.037 0.211 0.000 0.631 139 A CB -0.851 18.222 19.000 0.122 0.000 0.822 139 A HN 0.232 nan 8.150 nan 0.000 0.447 140 L N -0.654 120.704 121.223 0.225 0.000 2.156 140 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 140 L C 2.817 179.841 176.870 0.257 0.000 1.095 140 L CA 1.235 56.200 54.840 0.209 0.000 0.770 140 L CB -0.292 41.859 42.059 0.152 0.000 0.914 140 L HN 0.329 nan 8.230 nan 0.000 0.439 141 S N -0.421 115.453 115.700 0.290 0.000 2.382 141 S HA -0.180 4.290 4.470 -0.000 0.000 0.228 141 S C 1.774 176.689 174.600 0.526 0.000 1.027 141 S CA 1.242 59.623 58.200 0.301 0.000 0.991 141 S CB -0.319 62.907 63.200 0.044 0.000 0.823 141 S HN 0.333 nan 8.310 nan 0.000 0.469 142 F N 1.945 122.203 119.950 0.512 0.000 2.186 142 F HA 0.029 4.556 4.527 -0.000 0.000 0.299 142 F C 2.110 178.049 175.800 0.232 0.000 1.090 142 F CA 1.152 59.384 58.000 0.387 0.000 1.307 142 F CB -0.336 38.784 39.000 0.200 0.000 1.019 142 F HN 0.111 nan 8.300 nan 0.000 0.489 143 M N -0.258 119.518 119.600 0.293 0.000 2.149 143 M HA -0.216 4.264 4.480 -0.000 0.000 0.261 143 M C 2.117 178.494 176.300 0.128 0.000 1.064 143 M CA 1.930 57.327 55.300 0.161 0.000 1.102 143 M CB -0.478 32.227 32.600 0.175 0.000 1.369 143 M HN 0.073 nan 8.290 nan 0.000 0.408 144 E N 0.437 120.756 120.200 0.199 0.000 2.058 144 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 144 E C 1.765 178.569 176.600 0.340 0.000 0.997 144 E CA 1.473 58.031 56.400 0.264 0.000 0.801 144 E CB -0.292 29.568 29.700 0.267 0.000 0.746 144 E HN 0.267 nan 8.360 nan 0.000 0.450 145 V N 0.654 120.706 119.914 0.230 0.000 2.332 145 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 145 V C 2.436 178.558 176.094 0.046 0.000 1.055 145 V CA 2.198 64.591 62.300 0.155 0.000 1.038 145 V CB -0.520 31.261 31.823 -0.070 0.000 0.651 145 V HN 0.381 nan 8.190 nan 0.000 0.450 146 M N 0.141 119.653 119.600 -0.146 0.000 2.175 146 M HA -0.183 4.297 4.480 -0.000 0.000 0.264 146 M C 2.312 178.631 176.300 0.032 0.000 1.063 146 M CA 2.005 57.227 55.300 -0.130 0.000 1.119 146 M CB -0.543 31.958 32.600 -0.164 0.000 1.377 146 M HN 0.478 nan 8.290 nan 0.000 0.415 147 K N -0.337 120.114 120.400 0.084 0.000 2.097 147 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 147 K C 1.611 178.229 176.600 0.031 0.000 1.049 147 K CA 1.437 57.751 56.287 0.045 0.000 0.933 147 K CB -0.594 31.913 32.500 0.012 0.000 0.717 147 K HN 0.447 nan 8.250 nan 0.000 0.442 148 H N 0.838 119.999 119.070 0.150 0.000 2.357 148 H HA -0.031 4.525 4.556 -0.000 0.000 0.301 148 H C 2.332 177.776 175.328 0.194 0.000 1.082 148 H CA 1.375 57.542 56.048 0.199 0.000 1.342 148 H CB 0.013 29.966 29.762 0.319 0.000 1.389 148 H HN 0.143 nan 8.280 nan 0.000 0.511 149 I N 1.519 122.298 120.570 0.348 0.000 2.118 149 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 149 I C 2.583 178.772 176.117 0.119 0.000 1.070 149 I CA 1.358 62.798 61.300 0.234 0.000 1.327 149 I CB -0.789 37.286 38.000 0.124 0.000 1.034 149 I HN 0.227 nan 8.210 nan 0.000 0.405 150 K N 0.892 121.336 120.400 0.074 0.000 2.063 150 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 150 K C 2.235 178.849 176.600 0.023 0.000 1.048 150 K CA 1.499 57.807 56.287 0.035 0.000 0.928 150 K CB -0.044 32.467 32.500 0.018 0.000 0.713 150 K HN 0.184 nan 8.250 nan 0.000 0.442 151 R N 0.354 120.863 120.500 0.016 0.000 2.189 151 R HA -0.052 4.288 4.340 -0.000 0.000 0.218 151 R C 2.404 178.703 176.300 -0.002 0.000 1.074 151 R CA 1.124 57.216 56.100 -0.014 0.000 0.991 151 R CB -0.037 30.226 30.300 -0.061 0.000 0.883 151 R HN 0.350 nan 8.270 nan 0.000 0.457 152 Q N 0.343 120.163 119.800 0.034 0.000 2.152 152 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 152 Q C 0.107 176.113 176.000 0.010 0.000 0.985 152 Q CA 1.379 57.198 55.803 0.025 0.000 0.863 152 Q CB 0.143 28.918 28.738 0.061 0.000 0.904 152 Q HN 0.464 nan 8.270 nan 0.000 0.422 160 F N 0.432 120.372 119.950 -0.018 0.000 2.611 160 F HA 0.465 4.992 4.527 -0.000 0.000 0.324 160 F C 1.197 176.858 175.800 -0.233 0.000 1.061 160 F CA -0.908 57.007 58.000 -0.140 0.000 0.954 160 F CB 1.256 40.166 39.000 -0.150 0.000 1.301 160 F HN 0.565 nan 8.300 nan 0.000 0.482 161 D N -0.188 120.108 120.400 -0.172 0.000 2.162 161 D HA 0.014 4.653 4.640 -0.000 0.000 0.203 161 D C 0.075 176.169 176.300 -0.343 0.000 0.967 161 D CA 1.443 55.271 54.000 -0.287 0.000 0.840 161 D CB 0.289 40.855 40.800 -0.390 0.000 0.972 161 D HN 0.356 nan 8.370 nan 0.000 0.482 162 T N 0.490 114.817 114.554 -0.378 0.000 2.952 162 T HA 0.391 4.741 4.350 -0.000 0.000 0.305 162 T C -0.594 173.953 174.700 -0.256 0.000 1.064 162 T CA -0.575 61.342 62.100 -0.305 0.000 1.008 162 T CB 3.084 71.885 68.868 -0.110 0.000 1.078 162 T HN -0.327 nan 8.240 nan 0.000 0.459 163 V N 4.018 123.717 119.914 -0.358 0.000 2.459 163 V HA 0.575 4.695 4.120 -0.000 0.000 0.295 163 V C -0.475 175.346 176.094 -0.456 0.000 1.029 163 V CA -0.767 61.248 62.300 -0.475 0.000 0.874 163 V CB 1.519 32.995 31.823 -0.578 0.000 0.985 163 V HN 0.767 nan 8.190 nan 0.000 0.438 164 I N 4.889 125.180 120.570 -0.465 0.000 2.378 164 I HA 0.470 4.640 4.170 -0.000 0.000 0.291 164 I C -0.852 174.985 176.117 -0.467 0.000 0.992 164 I CA -0.111 60.980 61.300 -0.348 0.000 1.154 164 I CB 1.418 39.305 38.000 -0.188 0.000 1.315 164 I HN 0.405 nan 8.210 nan 0.000 0.448 165 F N 3.725 123.515 119.950 -0.265 0.000 2.404 165 F HA 0.264 4.791 4.527 -0.000 0.000 0.354 165 F C 0.347 176.070 175.800 -0.128 0.000 1.122 165 F CA -0.728 57.147 58.000 -0.208 0.000 1.080 165 F CB 0.906 39.752 39.000 -0.256 0.000 1.131 165 F HN 0.376 nan 8.300 nan 0.000 0.471 166 D N 3.205 123.643 120.400 0.063 0.000 2.411 166 D HA 0.135 4.775 4.640 -0.000 0.000 0.225 166 D C 0.066 176.412 176.300 0.077 0.000 1.156 166 D CA -0.186 53.841 54.000 0.045 0.000 0.874 166 D CB 0.525 41.339 40.800 0.023 0.000 1.034 166 D HN 0.558 nan 8.370 nan 0.000 0.502 167 T N 0.562 115.163 114.554 0.077 0.000 2.902 167 T HA 0.714 5.064 4.350 -0.000 0.000 0.280 167 T C 0.605 175.342 174.700 0.062 0.000 0.992 167 T CA -0.844 61.307 62.100 0.084 0.000 1.015 167 T CB 1.385 70.331 68.868 0.130 0.000 1.044 167 T HN 0.356 nan 8.240 nan 0.000 0.520 168 A N 1.980 124.832 122.820 0.054 0.000 2.386 168 A HA 0.579 4.899 4.320 -0.000 0.000 0.246 168 A C -2.250 175.394 177.584 0.100 0.000 1.089 168 A CA -1.482 50.588 52.037 0.055 0.000 0.790 168 A CB -1.027 18.001 19.000 0.047 0.000 1.042 168 A HN 0.738 nan 8.150 nan 0.000 0.497 169 P HA 0.070 nan 4.420 nan 0.000 0.269 169 P C 1.090 178.471 177.300 0.136 0.000 1.217 169 P CA 0.347 63.513 63.100 0.109 0.000 0.783 169 P CB 0.156 31.912 31.700 0.095 0.000 0.898 170 T N 1.739 116.362 114.554 0.115 0.000 2.578 170 T HA -0.312 4.037 4.350 -0.000 0.000 0.252 170 T C 1.896 176.635 174.700 0.065 0.000 1.192 170 T CA 2.476 64.632 62.100 0.094 0.000 1.143 170 T CB -1.481 67.416 68.868 0.049 0.000 0.848 170 T HN 0.708 nan 8.240 nan 0.000 0.450 171 G N 0.369 109.183 108.800 0.023 0.000 2.476 171 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 171 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 171 G C 1.230 176.044 174.900 -0.144 0.000 1.164 171 G CA 1.388 46.431 45.100 -0.095 0.000 0.768 171 G HN 0.657 nan 8.290 nan 0.000 0.560 172 H N -0.881 118.229 119.070 0.067 0.000 2.512 172 H HA 0.153 4.709 4.556 -0.000 0.000 0.279 172 H C 2.722 178.123 175.328 0.123 0.000 0.999 172 H CA 1.262 57.358 56.048 0.079 0.000 1.283 172 H CB 0.301 30.098 29.762 0.058 0.000 1.421 172 H HN 0.268 nan 8.280 nan 0.000 0.554 173 T N 0.379 115.062 114.554 0.216 0.000 2.942 173 T HA -0.030 4.320 4.350 -0.000 0.000 0.265 173 T C 2.030 176.863 174.700 0.222 0.000 1.062 173 T CA 0.537 62.781 62.100 0.239 0.000 1.139 173 T CB -0.082 68.933 68.868 0.245 0.000 0.883 173 T HN 0.221 nan 8.240 nan 0.000 0.468 174 L N 0.573 121.882 121.223 0.143 0.000 2.079 174 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 174 L C 2.915 179.870 176.870 0.141 0.000 1.081 174 L CA 1.082 56.011 54.840 0.149 0.000 0.752 174 L CB -0.384 41.727 42.059 0.085 0.000 0.896 174 L HN 0.087 nan 8.230 nan 0.000 0.433 175 R N -0.530 120.033 120.500 0.105 0.000 2.066 175 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 175 R C 2.171 178.513 176.300 0.070 0.000 1.131 175 R CA 1.366 57.504 56.100 0.063 0.000 0.955 175 R CB -1.143 29.206 30.300 0.082 0.000 0.851 175 R HN 0.249 nan 8.270 nan 0.000 0.432 176 F N 1.857 121.823 119.950 0.028 0.000 2.091 176 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 176 F C 2.087 177.883 175.800 -0.006 0.000 1.103 176 F CA 1.478 59.497 58.000 0.031 0.000 1.228 176 F CB -0.365 38.683 39.000 0.079 0.000 0.984 176 F HN -0.108 nan 8.300 nan 0.000 0.477 177 L N -0.366 120.809 121.223 -0.080 0.000 2.201 177 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 177 L C 2.294 178.987 176.870 -0.294 0.000 1.105 177 L CA 1.054 55.774 54.840 -0.200 0.000 0.775 177 L CB -0.769 41.265 42.059 -0.043 0.000 0.913 177 L HN 0.240 nan 8.230 nan 0.000 0.440 178 Q N -0.414 119.188 119.800 -0.330 0.000 2.297 178 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 178 Q C 2.126 177.898 176.000 -0.379 0.000 0.962 178 Q CA 0.775 56.296 55.803 -0.471 0.000 0.879 178 Q CB -0.057 28.469 28.738 -0.354 0.000 0.947 178 Q HN 0.308 nan 8.270 nan 0.000 0.462 179 L N 1.271 122.254 121.223 -0.400 0.000 2.046 179 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 179 L C -1.041 175.493 176.870 -0.559 0.000 1.077 179 L CA 1.908 56.451 54.840 -0.494 0.000 0.747 179 L CB -1.043 40.632 42.059 -0.640 0.000 0.896 179 L HN 0.066 nan 8.230 nan 0.000 0.432 180 P HA -0.121 nan 4.420 nan 0.000 0.215 180 P C 0.942 178.107 177.300 -0.225 0.000 1.153 180 P CA 1.830 64.747 63.100 -0.305 0.000 0.853 180 P CB -0.207 31.413 31.700 -0.134 0.000 0.788 181 N N -1.553 117.009 118.700 -0.230 0.000 2.216 181 N HA -0.083 4.657 4.740 -0.000 0.000 0.183 181 N C 1.571 176.981 175.510 -0.168 0.000 1.017 181 N CA 1.445 54.385 53.050 -0.183 0.000 0.861 181 N CB -0.845 37.509 38.487 -0.222 0.000 0.986 181 N HN 0.092 nan 8.380 nan 0.000 0.428 182 T N 0.919 115.350 114.554 -0.204 0.000 2.812 182 T HA -0.011 4.339 4.350 -0.000 0.000 0.264 182 T C 1.749 176.367 174.700 -0.137 0.000 1.042 182 T CA 0.513 62.517 62.100 -0.159 0.000 1.140 182 T CB -0.236 68.528 68.868 -0.173 0.000 0.870 182 T HN -0.005 nan 8.240 nan 0.000 0.445 183 L N 1.447 122.554 121.223 -0.194 0.000 1.971 183 L HA -0.128 4.212 4.340 -0.000 0.000 0.215 183 L C 2.805 179.625 176.870 -0.083 0.000 1.072 183 L CA 1.745 56.492 54.840 -0.155 0.000 0.758 183 L CB -1.329 40.594 42.059 -0.226 0.000 0.889 183 L HN 0.252 nan 8.230 nan 0.000 0.433 184 S N -1.010 114.640 115.700 -0.084 0.000 2.365 184 S HA -0.259 4.211 4.470 -0.000 0.000 0.225 184 S C 2.088 176.670 174.600 -0.031 0.000 1.039 184 S CA 1.592 59.763 58.200 -0.048 0.000 1.033 184 S CB -0.152 63.016 63.200 -0.053 0.000 0.887 184 S HN 0.395 nan 8.310 nan 0.000 0.447 185 K N 0.321 120.697 120.400 -0.040 0.000 2.148 185 K HA 0.047 4.367 4.320 -0.000 0.000 0.204 185 K C 2.162 178.772 176.600 0.016 0.000 1.050 185 K CA 1.013 57.287 56.287 -0.022 0.000 0.942 185 K CB -0.340 32.139 32.500 -0.035 0.000 0.724 185 K HN 0.414 nan 8.250 nan 0.000 0.446 186 L N 0.584 121.827 121.223 0.034 0.000 2.046 186 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 186 L C 2.015 178.969 176.870 0.140 0.000 1.077 186 L CA 0.723 55.637 54.840 0.124 0.000 0.747 186 L CB -0.319 41.781 42.059 0.067 0.000 0.896 186 L HN 0.101 nan 8.230 nan 0.000 0.432 187 L N -0.487 120.774 121.223 0.063 0.000 2.275 187 L HA -0.148 4.192 4.340 -0.000 0.000 0.215 187 L C 2.415 179.315 176.870 0.049 0.000 1.119 187 L CA 1.516 56.391 54.840 0.058 0.000 0.790 187 L CB -0.897 41.178 42.059 0.026 0.000 0.919 187 L HN 0.335 nan 8.230 nan 0.000 0.443 188 E N -1.123 119.094 120.200 0.028 0.000 2.127 188 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 188 E C 1.914 178.501 176.600 -0.022 0.000 0.964 188 E CA 0.095 56.496 56.400 0.002 0.000 0.832 188 E CB 0.045 29.738 29.700 -0.012 0.000 0.790 188 E HN 0.273 nan 8.360 nan 0.000 0.465 189 K N 0.647 121.027 120.400 -0.034 0.000 2.032 189 K HA -0.075 4.245 4.320 -0.000 0.000 0.209 189 K C 1.349 177.804 176.600 -0.242 0.000 1.048 189 K CA 1.096 57.288 56.287 -0.158 0.000 0.927 189 K CB -0.205 32.184 32.500 -0.184 0.000 0.712 189 K HN 0.111 nan 8.250 nan 0.000 0.441 190 F N -0.062 119.877 119.950 -0.020 0.000 2.750 190 F HA 0.208 4.735 4.527 -0.000 0.000 0.297 190 F C 1.712 177.504 175.800 -0.013 0.000 1.138 190 F CA -0.315 57.675 58.000 -0.016 0.000 1.346 190 F CB 0.229 39.218 39.000 -0.017 0.000 0.965 190 F HN 0.021 nan 8.300 nan 0.000 0.514 191 G N -0.416 108.444 108.800 0.099 0.000 2.443 191 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.219 191 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.219 191 G C 0.596 175.528 174.900 0.053 0.000 1.131 191 G CA 0.039 45.178 45.100 0.065 0.000 0.775 191 G HN 0.294 nan 8.290 nan 0.000 0.547 192 E N 0.050 120.277 120.200 0.045 0.000 2.223 192 E HA 0.515 4.865 4.350 -0.000 0.000 0.282 192 E C -0.970 175.667 176.600 0.062 0.000 1.046 192 E CA -0.177 56.245 56.400 0.036 0.000 0.857 192 E CB 1.851 31.558 29.700 0.012 0.000 1.055 192 E HN 0.147 nan 8.360 nan 0.000 0.409 211 D N 6.402 126.807 120.400 0.008 0.000 2.470 211 D HA 0.135 4.775 4.640 -0.000 0.000 0.226 211 D C 1.281 177.586 176.300 0.009 0.000 1.196 211 D CA 0.027 54.032 54.000 0.008 0.000 0.979 211 D CB 0.794 41.599 40.800 0.008 0.000 1.059 211 D HN 0.636 nan 8.370 nan 0.000 0.515 212 I N 2.279 122.854 120.570 0.009 0.000 2.202 212 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 212 I C 1.503 177.626 176.117 0.012 0.000 1.091 212 I CA 1.527 62.833 61.300 0.010 0.000 1.368 212 I CB -0.809 37.196 38.000 0.009 0.000 1.058 212 I HN 0.312 nan 8.210 nan 0.000 0.410 213 S N 1.628 117.335 115.700 0.012 0.000 2.372 213 S HA -0.170 4.300 4.470 -0.000 0.000 0.227 213 S C 2.257 176.864 174.600 0.012 0.000 1.044 213 S CA 1.433 59.640 58.200 0.013 0.000 1.050 213 S CB -1.906 61.300 63.200 0.012 0.000 0.901 213 S HN 0.624 nan 8.310 nan 0.000 0.447 214 G N 1.820 110.627 108.800 0.011 0.000 2.408 214 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.217 214 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.217 214 G C 1.521 176.429 174.900 0.012 0.000 1.150 214 G CA 0.573 45.679 45.100 0.011 0.000 0.776 214 G HN 0.384 nan 8.290 nan 0.000 0.542 215 K N -0.336 120.072 120.400 0.013 0.000 2.097 215 K HA 0.007 4.327 4.320 -0.000 0.000 0.206 215 K C 2.443 179.054 176.600 0.018 0.000 1.049 215 K CA 0.590 56.886 56.287 0.016 0.000 0.933 215 K CB -0.292 32.217 32.500 0.016 0.000 0.717 215 K HN 0.201 nan 8.250 nan 0.000 0.442 216 L N 1.413 122.646 121.223 0.017 0.000 2.093 216 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 216 L C 1.730 178.612 176.870 0.019 0.000 1.085 216 L CA 1.531 56.383 54.840 0.019 0.000 0.755 216 L CB -1.155 40.915 42.059 0.018 0.000 0.904 216 L HN 0.252 nan 8.230 nan 0.000 0.435 217 N N -0.766 117.943 118.700 0.016 0.000 2.120 217 N HA -0.222 4.518 4.740 -0.000 0.000 0.188 217 N C 1.733 177.251 175.510 0.015 0.000 1.024 217 N CA 0.966 54.025 53.050 0.014 0.000 0.852 217 N CB -0.040 38.454 38.487 0.012 0.000 1.003 217 N HN 0.429 nan 8.380 nan 0.000 0.424 218 E N 1.085 121.294 120.200 0.015 0.000 2.118 218 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 218 E C 2.018 178.631 176.600 0.021 0.000 0.992 218 E CA 0.809 57.218 56.400 0.016 0.000 0.804 218 E CB 0.048 29.758 29.700 0.016 0.000 0.741 218 E HN 0.220 nan 8.360 nan 0.000 0.458 219 L N 1.488 122.727 121.223 0.027 0.000 2.023 219 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 219 L C 2.396 179.289 176.870 0.038 0.000 1.073 219 L CA 2.072 56.936 54.840 0.040 0.000 0.745 219 L CB -0.630 41.456 42.059 0.044 0.000 0.900 219 L HN -0.048 nan 8.230 nan 0.000 0.435 220 K N 0.591 121.007 120.400 0.026 0.000 2.074 220 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 220 K C 1.918 178.526 176.600 0.013 0.000 1.048 220 K CA 2.144 58.442 56.287 0.018 0.000 0.926 220 K CB -0.876 31.631 32.500 0.013 0.000 0.713 220 K HN 0.445 nan 8.250 nan 0.000 0.444 221 A N 0.999 123.826 122.820 0.012 0.000 1.898 221 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 221 A C 2.258 179.844 177.584 0.003 0.000 1.181 221 A CA 1.736 53.777 52.037 0.007 0.000 0.620 221 A CB -0.917 18.088 19.000 0.009 0.000 0.819 221 A HN 0.598 nan 8.150 nan 0.000 0.442 222 N N 0.399 119.103 118.700 0.006 0.000 2.104 222 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 222 N C 1.722 177.216 175.510 -0.026 0.000 1.024 222 N CA 1.926 54.970 53.050 -0.010 0.000 0.853 222 N CB -0.164 38.321 38.487 -0.004 0.000 1.008 222 N HN 0.232 nan 8.380 nan 0.000 0.424 223 V N 1.773 121.698 119.914 0.017 0.000 2.358 223 V HA -0.129 3.991 4.120 -0.000 0.000 0.246 223 V C 2.370 178.447 176.094 -0.028 0.000 1.047 223 V CA 1.416 63.742 62.300 0.043 0.000 1.035 223 V CB -0.480 31.386 31.823 0.072 0.000 0.658 223 V HN 0.245 nan 8.190 nan 0.000 0.452 224 E N 0.342 120.528 120.200 -0.023 0.000 2.085 224 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 224 E C 2.347 178.923 176.600 -0.040 0.000 0.994 224 E CA 1.910 58.292 56.400 -0.029 0.000 0.801 224 E CB -0.714 28.978 29.700 -0.013 0.000 0.743 224 E HN 0.612 nan 8.360 nan 0.000 0.453 225 T N 1.471 116.002 114.554 -0.038 0.000 2.746 225 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 225 T C 2.149 176.793 174.700 -0.093 0.000 1.039 225 T CA 0.937 63.019 62.100 -0.030 0.000 1.142 225 T CB -0.214 68.652 68.868 -0.002 0.000 0.866 225 T HN 0.105 nan 8.240 nan 0.000 0.444 226 I N 0.792 121.233 120.570 -0.216 0.000 2.163 226 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 226 I C 2.788 178.608 176.117 -0.496 0.000 1.085 226 I CA 1.411 62.389 61.300 -0.536 0.000 1.347 226 I CB -0.311 37.254 38.000 -0.724 0.000 1.044 226 I HN 0.131 nan 8.210 nan 0.000 0.408 227 R N 0.101 120.450 120.500 -0.252 0.000 2.096 227 R HA -0.225 4.115 4.340 -0.000 0.000 0.235 227 R C 2.308 178.599 176.300 -0.016 0.000 1.127 227 R CA 1.421 57.451 56.100 -0.117 0.000 0.968 227 R CB -0.414 29.845 30.300 -0.068 0.000 0.861 227 R HN 0.478 nan 8.270 nan 0.000 0.440 228 Q N 0.893 120.686 119.800 -0.012 0.000 2.084 228 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 228 Q C 1.994 178.059 176.000 0.108 0.000 0.978 228 Q CA 1.570 57.400 55.803 0.045 0.000 0.844 228 Q CB 0.166 28.926 28.738 0.037 0.000 0.898 228 Q HN 0.457 nan 8.270 nan 0.000 0.426 229 Q N -0.841 119.035 119.800 0.126 0.000 2.123 229 Q HA -0.103 4.237 4.340 -0.000 0.000 0.199 229 Q C 1.869 178.141 176.000 0.452 0.000 0.966 229 Q CA 0.812 56.792 55.803 0.294 0.000 0.845 229 Q CB 0.034 29.036 28.738 0.441 0.000 0.907 229 Q HN 0.345 nan 8.270 nan 0.000 0.439 230 F N 0.888 120.894 119.950 0.094 0.000 2.269 230 F HA -0.107 4.420 4.527 -0.000 0.000 0.301 230 F C 2.391 178.267 175.800 0.127 0.000 1.082 230 F CA 1.449 59.514 58.000 0.108 0.000 1.360 230 F CB -0.841 38.161 39.000 0.003 0.000 1.041 230 F HN 0.112 nan 8.300 nan 0.000 0.512 231 T N -3.482 111.240 114.554 0.280 0.000 3.206 231 T HA 0.064 4.414 4.350 -0.000 0.000 0.253 231 T C 0.158 174.950 174.700 0.154 0.000 1.042 231 T CA -0.266 61.944 62.100 0.183 0.000 0.931 231 T CB -0.233 68.711 68.868 0.127 0.000 1.029 231 T HN -0.063 nan 8.240 nan 0.000 0.564 232 D N 1.983 122.493 120.400 0.183 0.000 2.392 232 D HA 0.323 4.963 4.640 -0.000 0.000 0.228 232 D C -1.937 174.441 176.300 0.129 0.000 1.074 232 D CA -2.550 51.531 54.000 0.136 0.000 0.838 232 D CB 2.280 43.160 40.800 0.134 0.000 1.067 232 D HN -0.052 nan 8.370 nan 0.000 0.511 233 P HA -0.065 nan 4.420 nan 0.000 0.219 233 P C 0.552 177.878 177.300 0.043 0.000 1.146 233 P CA 0.781 63.947 63.100 0.110 0.000 0.808 233 P CB 0.463 32.217 31.700 0.090 0.000 0.779 234 D N -1.355 119.015 120.400 -0.050 0.000 2.317 234 D HA 0.035 4.675 4.640 -0.000 0.000 0.211 234 D C 1.822 177.809 176.300 -0.521 0.000 0.966 234 D CA 0.765 54.621 54.000 -0.240 0.000 0.876 234 D CB 0.049 40.789 40.800 -0.099 0.000 0.927 234 D HN 0.255 nan 8.370 nan 0.000 0.519 235 L N -0.470 120.631 121.223 -0.203 0.000 2.425 235 L HA 0.114 4.454 4.340 -0.000 0.000 0.215 235 L C 0.305 177.274 176.870 0.165 0.000 1.065 235 L CA 0.732 55.545 54.840 -0.044 0.000 0.842 235 L CB 0.556 42.717 42.059 0.171 0.000 1.033 235 L HN -0.189 nan 8.230 nan 0.000 0.474 236 T N -0.916 113.801 114.554 0.272 0.000 2.916 236 T HA 0.463 4.813 4.350 -0.000 0.000 0.298 236 T C -0.634 174.331 174.700 0.440 0.000 1.031 236 T CA -0.280 62.102 62.100 0.470 0.000 0.993 236 T CB 2.889 72.057 68.868 0.500 0.000 1.045 236 T HN -0.118 nan 8.240 nan 0.000 0.454 237 T N 1.665 116.499 114.554 0.467 0.000 2.843 237 T HA 0.710 5.060 4.350 -0.000 0.000 0.302 237 T C -2.033 172.904 174.700 0.395 0.000 1.232 237 T CA -0.612 61.709 62.100 0.369 0.000 1.009 237 T CB 1.181 70.216 68.868 0.278 0.000 1.254 237 T HN 0.472 nan 8.240 nan 0.000 0.504 238 F N 3.242 123.303 119.950 0.185 0.000 2.449 238 F HA 0.704 5.231 4.527 -0.000 0.000 0.342 238 F C -0.854 175.020 175.800 0.124 0.000 1.127 238 F CA -0.622 57.488 58.000 0.183 0.000 0.975 238 F CB 1.283 40.338 39.000 0.091 0.000 1.146 238 F HN 0.304 nan 8.300 nan 0.000 0.444 239 V N 5.970 125.909 119.914 0.043 0.000 2.350 239 V HA 0.192 4.312 4.120 -0.000 0.000 0.276 239 V C -0.212 175.946 176.094 0.107 0.000 1.028 239 V CA -0.732 61.622 62.300 0.091 0.000 0.860 239 V CB 0.738 32.561 31.823 0.001 0.000 0.990 239 V HN 0.865 nan 8.190 nan 0.000 0.453 240 C N 5.440 124.894 119.300 0.257 0.000 2.536 240 C HA 0.615 5.075 4.460 -0.000 0.000 0.396 240 C C 0.428 175.477 174.990 0.098 0.000 1.279 240 C CA -0.597 58.562 59.018 0.236 0.000 2.148 240 C CB 0.648 28.482 27.740 0.158 0.000 2.584 240 C HN 0.653 nan 8.230 nan 0.000 0.579 241 V N 2.842 122.805 119.914 0.082 0.000 2.555 241 V HA 0.709 4.829 4.120 -0.000 0.000 0.302 241 V C 0.163 176.278 176.094 0.034 0.000 1.038 241 V CA -0.341 61.990 62.300 0.051 0.000 0.887 241 V CB 1.178 33.029 31.823 0.048 0.000 0.991 241 V HN 1.184 nan 8.190 nan 0.000 0.434 242 C N 4.207 123.517 119.300 0.018 0.000 3.323 242 C HA 0.889 5.349 4.460 -0.000 0.000 0.324 242 C C -0.550 174.445 174.990 0.008 0.000 1.428 242 C CA -1.006 58.012 59.018 -0.001 0.000 1.368 242 C CB 1.186 28.904 27.740 -0.037 0.000 1.731 242 C HN 0.989 nan 8.230 nan 0.000 0.455 243 I N -0.739 119.830 120.570 -0.002 0.000 2.750 243 I HA 0.628 4.798 4.170 -0.000 0.000 0.308 243 I C 0.179 176.291 176.117 -0.008 0.000 1.016 243 I CA -0.250 61.054 61.300 0.007 0.000 1.098 243 I CB 1.935 39.942 38.000 0.013 0.000 1.279 243 I HN 0.678 nan 8.210 nan 0.000 0.454 244 S N 2.860 118.573 115.700 0.022 0.000 4.139 244 S HA 0.263 4.733 4.470 -0.000 0.000 0.215 244 S C -0.400 174.245 174.600 0.074 0.000 1.390 244 S CA -0.275 57.955 58.200 0.051 0.000 0.885 244 S CB -1.055 62.193 63.200 0.081 0.000 1.560 244 S HN 0.693 nan 8.310 nan 0.000 0.449 245 E N 0.924 121.048 120.200 -0.127 0.000 2.408 245 E HA 0.215 4.565 4.350 -0.000 0.000 0.275 245 E C -0.101 176.156 176.600 -0.571 0.000 0.935 245 E CA -0.830 55.414 56.400 -0.260 0.000 0.775 245 E CB 0.790 30.474 29.700 -0.026 0.000 1.277 245 E HN 0.360 nan 8.360 nan 0.000 0.455 246 F N 1.193 120.649 119.950 -0.822 0.000 2.043 246 F HA -0.295 4.232 4.527 -0.000 0.000 0.297 246 F C 1.737 177.469 175.800 -0.113 0.000 1.118 246 F CA 1.723 59.438 58.000 -0.475 0.000 1.202 246 F CB 0.073 38.965 39.000 -0.180 0.000 0.965 246 F HN 0.420 nan 8.300 nan 0.000 0.482 247 L N -0.365 120.992 121.223 0.223 0.000 2.046 247 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 247 L C 2.770 179.671 176.870 0.052 0.000 1.077 247 L CA 2.052 57.003 54.840 0.184 0.000 0.747 247 L CB -1.209 40.924 42.059 0.124 0.000 0.896 247 L HN 0.287 nan 8.230 nan 0.000 0.432 248 S N -0.987 114.703 115.700 -0.017 0.000 2.371 248 S HA -0.125 4.345 4.470 -0.000 0.000 0.224 248 S C 2.000 176.543 174.600 -0.094 0.000 1.029 248 S CA 0.983 59.159 58.200 -0.040 0.000 0.978 248 S CB -0.317 62.860 63.200 -0.038 0.000 0.833 248 S HN 0.290 nan 8.310 nan 0.000 0.466 249 L N 0.702 121.815 121.223 -0.183 0.000 2.012 249 L HA 0.006 4.346 4.340 -0.000 0.000 0.210 249 L C 1.900 178.567 176.870 -0.337 0.000 1.073 249 L CA 2.016 56.691 54.840 -0.276 0.000 0.748 249 L CB -1.100 40.714 42.059 -0.409 0.000 0.891 249 L HN 0.416 nan 8.230 nan 0.000 0.431 250 Y N -0.091 120.019 120.300 -0.318 0.000 2.286 250 Y HA -0.141 4.409 4.550 0.000 0.000 0.293 250 Y C 2.689 178.508 175.900 -0.135 0.000 1.124 250 Y CA 1.573 59.513 58.100 -0.268 0.000 1.178 250 Y CB -0.237 37.983 38.460 -0.400 0.000 1.010 250 Y HN 0.372 nan 8.280 nan 0.000 0.536 251 E N -0.259 119.959 120.200 0.029 0.000 2.085 251 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 251 E C 1.823 178.402 176.600 -0.035 0.000 0.994 251 E CA 1.981 58.385 56.400 0.007 0.000 0.801 251 E CB -0.048 29.662 29.700 0.016 0.000 0.743 251 E HN 0.344 nan 8.360 nan 0.000 0.453 252 T N 0.511 115.026 114.554 -0.064 0.000 2.788 252 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 252 T C 1.661 176.305 174.700 -0.094 0.000 1.044 252 T CA 1.314 63.364 62.100 -0.084 0.000 1.139 252 T CB -0.205 68.595 68.868 -0.113 0.000 0.867 252 T HN 0.284 nan 8.240 nan 0.000 0.454 253 E N 0.945 121.090 120.200 -0.092 0.000 2.077 253 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 253 E C 2.441 179.008 176.600 -0.054 0.000 0.989 253 E CA 0.842 57.211 56.400 -0.051 0.000 0.800 253 E CB 0.050 29.655 29.700 -0.158 0.000 0.746 253 E HN 0.397 nan 8.360 nan 0.000 0.452 254 R N 0.083 120.551 120.500 -0.053 0.000 2.092 254 R HA -0.131 4.209 4.340 -0.000 0.000 0.231 254 R C 2.532 178.772 176.300 -0.100 0.000 1.119 254 R CA 0.889 56.958 56.100 -0.053 0.000 0.970 254 R CB -0.343 29.944 30.300 -0.021 0.000 0.864 254 R HN 0.189 nan 8.270 nan 0.000 0.440 255 L N 1.291 122.446 121.223 -0.113 0.000 2.017 255 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 255 L C 1.946 178.662 176.870 -0.256 0.000 1.073 255 L CA 1.692 56.422 54.840 -0.184 0.000 0.745 255 L CB -0.333 41.635 42.059 -0.152 0.000 0.894 255 L HN 0.110 nan 8.230 nan 0.000 0.432 256 I N -0.817 119.647 120.570 -0.177 0.000 2.179 256 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 256 I C 2.504 178.547 176.117 -0.123 0.000 1.088 256 I CA 0.822 62.041 61.300 -0.135 0.000 1.357 256 I CB -0.428 37.564 38.000 -0.014 0.000 1.051 256 I HN 0.360 nan 8.210 nan 0.000 0.409 257 Q N 0.420 120.162 119.800 -0.098 0.000 2.096 257 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 257 Q C 2.038 177.927 176.000 -0.185 0.000 0.982 257 Q CA 1.646 57.392 55.803 -0.096 0.000 0.850 257 Q CB -0.402 28.296 28.738 -0.067 0.000 0.901 257 Q HN 0.456 nan 8.270 nan 0.000 0.422 258 E N 0.456 120.489 120.200 -0.277 0.000 2.051 258 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 258 E C 2.110 178.215 176.600 -0.825 0.000 0.991 258 E CA 0.741 56.845 56.400 -0.493 0.000 0.799 258 E CB -0.226 29.183 29.700 -0.486 0.000 0.748 258 E HN 0.266 nan 8.360 nan 0.000 0.449 259 L N 0.098 120.925 121.223 -0.660 0.000 2.042 259 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 259 L C 2.430 179.122 176.870 -0.296 0.000 1.076 259 L CA 1.109 55.607 54.840 -0.570 0.000 0.749 259 L CB -0.472 41.286 42.059 -0.502 0.000 0.893 259 L HN 0.225 nan 8.230 nan 0.000 0.432 260 I N -0.182 120.271 120.570 -0.195 0.000 2.264 260 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 260 I C 2.774 178.862 176.117 -0.048 0.000 1.111 260 I CA 1.675 62.931 61.300 -0.074 0.000 1.382 260 I CB -0.332 37.652 38.000 -0.026 0.000 1.060 260 I HN 0.377 nan 8.210 nan 0.000 0.418 261 S N 0.203 115.847 115.700 -0.092 0.000 2.447 261 S HA -0.153 4.317 4.470 -0.000 0.000 0.233 261 S C 1.765 176.464 174.600 0.164 0.000 1.006 261 S CA 0.753 58.958 58.200 0.009 0.000 0.957 261 S CB -0.446 62.755 63.200 0.002 0.000 0.773 261 S HN 0.397 nan 8.310 nan 0.000 0.507 262 Y N 1.373 121.645 120.300 -0.046 0.000 2.490 262 Y HA 0.268 4.818 4.550 -0.000 0.000 0.281 262 Y C 0.664 176.553 175.900 -0.019 0.000 1.174 262 Y CA -0.971 57.103 58.100 -0.044 0.000 1.295 262 Y CB -1.316 37.099 38.460 -0.074 0.000 1.062 262 Y HN 0.249 nan 8.280 nan 0.000 0.522 263 D N -0.993 119.483 120.400 0.126 0.000 2.945 263 D HA -0.226 4.414 4.640 -0.000 0.000 0.225 263 D C 0.013 176.371 176.300 0.096 0.000 1.158 263 D CA 0.669 54.722 54.000 0.089 0.000 0.805 263 D CB -1.022 39.829 40.800 0.085 0.000 1.098 263 D HN 0.238 nan 8.370 nan 0.000 0.426 264 M N 0.840 120.489 119.600 0.081 0.000 2.216 264 M HA 0.321 4.801 4.480 -0.000 0.000 0.356 264 M C -0.315 176.025 176.300 0.067 0.000 1.205 264 M CA -0.518 54.829 55.300 0.079 0.000 1.122 264 M CB 1.266 33.886 32.600 0.033 0.000 1.571 264 M HN 0.010 nan 8.290 nan 0.000 0.464 265 D N 2.987 123.457 120.400 0.117 0.000 2.390 265 D HA 0.387 5.027 4.640 -0.000 0.000 0.249 265 D C -1.469 174.902 176.300 0.118 0.000 1.144 265 D CA 0.104 54.167 54.000 0.105 0.000 0.880 265 D CB 0.799 41.686 40.800 0.146 0.000 1.182 265 D HN 0.549 nan 8.370 nan 0.000 0.451 266 V N 4.479 124.419 119.914 0.044 0.000 2.612 266 V HA 0.494 4.614 4.120 -0.000 0.000 0.301 266 V C -1.063 174.927 176.094 -0.173 0.000 1.059 266 V CA -0.526 61.814 62.300 0.066 0.000 0.886 266 V CB 1.616 33.507 31.823 0.113 0.000 1.007 266 V HN 0.804 nan 8.190 nan 0.000 0.426 267 N N 2.927 121.533 118.700 -0.158 0.000 2.286 267 N HA 0.226 4.966 4.740 -0.000 0.000 0.245 267 N C -0.913 174.561 175.510 -0.061 0.000 1.363 267 N CA -0.138 52.602 53.050 -0.517 0.000 0.822 267 N CB 0.900 39.162 38.487 -0.376 0.000 1.345 267 N HN 0.442 nan 8.380 nan 0.000 0.494 268 S N 0.667 116.489 115.700 0.204 0.000 2.548 268 S HA 0.644 5.114 4.470 -0.000 0.000 0.276 268 S C -0.788 173.961 174.600 0.248 0.000 1.129 268 S CA -0.599 57.763 58.200 0.271 0.000 0.931 268 S CB 1.703 65.006 63.200 0.171 0.000 1.068 268 S HN 0.225 nan 8.310 nan 0.000 0.480 269 I N 2.753 123.431 120.570 0.181 0.000 2.478 269 I HA 0.434 4.604 4.170 -0.000 0.000 0.287 269 I C -1.017 175.139 176.117 0.065 0.000 1.042 269 I CA -0.571 60.762 61.300 0.055 0.000 1.067 269 I CB 1.636 39.562 38.000 -0.125 0.000 1.233 269 I HN 0.495 nan 8.210 nan 0.000 0.431 270 I N 6.567 127.172 120.570 0.057 0.000 2.325 270 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 270 I C -0.298 175.851 176.117 0.054 0.000 1.019 270 I CA -0.688 60.650 61.300 0.064 0.000 1.302 270 I CB 1.325 39.365 38.000 0.066 0.000 1.401 270 I HN 0.205 nan 8.210 nan 0.000 0.485 271 V N 6.265 126.218 119.914 0.065 0.000 2.318 271 V HA 0.260 4.380 4.120 -0.000 0.000 0.271 271 V C 0.159 176.297 176.094 0.073 0.000 1.030 271 V CA -0.540 61.794 62.300 0.056 0.000 0.844 271 V CB 0.842 32.700 31.823 0.058 0.000 1.015 271 V HN 0.669 nan 8.190 nan 0.000 0.460 272 N N 2.821 121.562 118.700 0.069 0.000 2.485 272 N HA 0.341 5.080 4.740 -0.000 0.000 0.280 272 N C 0.288 175.833 175.510 0.059 0.000 1.205 272 N CA -0.358 52.748 53.050 0.094 0.000 0.959 272 N CB 1.062 39.611 38.487 0.104 0.000 1.206 272 N HN 0.638 nan 8.380 nan 0.000 0.545 273 Q N -0.885 118.952 119.800 0.061 0.000 2.503 273 Q HA -0.195 4.145 4.340 -0.000 0.000 0.267 273 Q C -0.723 175.275 176.000 -0.002 0.000 1.030 273 Q CA 0.380 56.196 55.803 0.022 0.000 1.041 273 Q CB -1.905 26.841 28.738 0.014 0.000 1.406 273 Q HN 0.492 nan 8.270 nan 0.000 0.524 274 L N 0.717 121.912 121.223 -0.046 0.000 2.416 274 L HA 0.079 4.419 4.340 -0.000 0.000 0.272 274 L C 1.714 178.441 176.870 -0.238 0.000 1.161 274 L CA -0.095 54.627 54.840 -0.195 0.000 0.845 274 L CB 0.340 42.070 42.059 -0.549 0.000 1.119 274 L HN 0.213 nan 8.230 nan 0.000 0.464 275 L N 2.759 123.865 121.223 -0.195 0.000 2.209 275 L HA 0.024 4.364 4.340 -0.000 0.000 0.207 275 L C 0.446 177.065 176.870 -0.417 0.000 1.094 275 L CA 0.254 54.981 54.840 -0.189 0.000 0.790 275 L CB -0.115 41.930 42.059 -0.023 0.000 0.932 275 L HN 0.498 nan 8.230 nan 0.000 0.447 276 F N 0.206 119.492 119.950 -1.107 0.000 2.970 276 F HA -0.329 4.198 4.527 -0.000 0.000 0.251 276 F C 1.643 176.768 175.800 -1.125 0.000 0.993 276 F CA 0.294 57.412 58.000 -1.469 0.000 0.869 276 F CB -1.887 36.788 39.000 -0.542 0.000 0.762 276 F HN 0.125 nan 8.300 nan 0.000 0.817 277 A N -0.448 121.649 122.820 -1.206 0.000 2.070 277 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 277 A C 2.018 179.446 177.584 -0.260 0.000 1.159 277 A CA 1.702 53.468 52.037 -0.452 0.000 0.656 277 A CB -0.365 18.544 19.000 -0.151 0.000 0.800 277 A HN 0.636 nan 8.150 nan 0.000 0.453 278 E N -0.036 119.985 120.200 -0.300 0.000 2.478 278 E HA -0.053 4.297 4.350 -0.000 0.000 0.198 278 E C -0.088 176.491 176.600 -0.036 0.000 1.046 278 E CA 0.440 56.830 56.400 -0.018 0.000 0.870 278 E CB -0.072 29.727 29.700 0.165 0.000 0.818 278 E HN 0.804 nan 8.360 nan 0.000 0.527 286 K N 1.931 122.355 120.400 0.041 0.000 2.103 286 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 286 K C 2.080 178.711 176.600 0.052 0.000 1.048 286 K CA 1.787 58.100 56.287 0.044 0.000 0.930 286 K CB 0.103 32.624 32.500 0.034 0.000 0.716 286 K HN 0.741 nan 8.250 nan 0.000 0.444 287 R N 0.958 121.487 120.500 0.049 0.000 2.062 287 R HA -0.088 4.252 4.340 -0.000 0.000 0.229 287 R C 2.237 178.580 176.300 0.071 0.000 1.128 287 R CA 1.532 57.663 56.100 0.053 0.000 0.960 287 R CB -0.366 29.961 30.300 0.044 0.000 0.855 287 R HN 0.189 nan 8.270 nan 0.000 0.432 288 C N 0.625 119.969 119.300 0.072 0.000 2.425 288 C HA -0.035 4.424 4.460 -0.000 0.000 0.277 288 C C 2.622 177.698 174.990 0.143 0.000 1.280 288 C CA 0.582 59.655 59.018 0.092 0.000 1.744 288 C CB -0.637 27.142 27.740 0.064 0.000 1.989 288 C HN 0.558 nan 8.230 nan 0.000 0.491 289 Q N 0.921 120.797 119.800 0.126 0.000 2.079 289 Q HA -0.020 4.320 4.340 -0.000 0.000 0.200 289 Q C 2.344 178.439 176.000 0.158 0.000 0.974 289 Q CA 2.059 57.960 55.803 0.164 0.000 0.840 289 Q CB -0.534 28.272 28.738 0.113 0.000 0.898 289 Q HN 0.641 nan 8.270 nan 0.000 0.430 290 A N 0.303 123.186 122.820 0.104 0.000 1.877 290 A HA -0.211 4.108 4.320 -0.000 0.000 0.216 290 A C 2.035 179.669 177.584 0.084 0.000 1.186 290 A CA 1.679 53.761 52.037 0.074 0.000 0.620 290 A CB -0.434 18.599 19.000 0.054 0.000 0.822 290 A HN 0.317 nan 8.150 nan 0.000 0.443 291 R N -1.797 118.771 120.500 0.113 0.000 2.115 291 R HA -0.110 4.230 4.340 -0.000 0.000 0.226 291 R C 2.149 178.552 176.300 0.172 0.000 1.100 291 R CA 1.100 57.272 56.100 0.120 0.000 0.980 291 R CB -0.326 30.042 30.300 0.113 0.000 0.875 291 R HN 0.876 nan 8.270 nan 0.000 0.445 292 W N 2.585 123.884 121.300 -0.002 0.000 2.381 292 W HA -0.207 4.453 4.660 -0.000 0.000 0.301 292 W C 1.789 178.297 176.519 -0.019 0.000 1.205 292 W CA 1.094 58.428 57.345 -0.019 0.000 1.285 292 W CB 0.014 29.470 29.460 -0.006 0.000 1.133 292 W HN 0.001 nan 8.180 nan 0.000 0.521 293 K N 0.712 121.052 120.400 -0.099 0.000 2.063 293 K HA -0.307 4.013 4.320 -0.000 0.000 0.208 293 K C 2.324 178.756 176.600 -0.279 0.000 1.048 293 K CA 2.202 58.343 56.287 -0.244 0.000 0.928 293 K CB -0.747 31.698 32.500 -0.090 0.000 0.713 293 K HN 0.199 nan 8.250 nan 0.000 0.442 294 M N 0.700 120.210 119.600 -0.150 0.000 2.086 294 M HA -0.239 4.241 4.480 -0.000 0.000 0.261 294 M C 2.013 178.226 176.300 -0.144 0.000 1.067 294 M CA 1.727 56.950 55.300 -0.128 0.000 1.116 294 M CB -0.086 32.529 32.600 0.025 0.000 1.348 294 M HN 0.229 nan 8.290 nan 0.000 0.407 295 Q N 0.107 119.839 119.800 -0.112 0.000 2.096 295 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 295 Q C 2.065 177.867 176.000 -0.330 0.000 0.982 295 Q CA 1.666 57.409 55.803 -0.100 0.000 0.850 295 Q CB -0.213 28.525 28.738 0.001 0.000 0.901 295 Q HN 0.313 nan 8.270 nan 0.000 0.422 296 K N 1.551 121.524 120.400 -0.711 0.000 2.097 296 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 296 K C 1.765 178.121 176.600 -0.406 0.000 1.050 296 K CA 1.406 57.248 56.287 -0.742 0.000 0.938 296 K CB -0.128 31.746 32.500 -1.044 0.000 0.718 296 K HN 0.040 nan 8.250 nan 0.000 0.442 297 K N -0.874 119.285 120.400 -0.403 0.000 2.032 297 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 297 K C 1.722 178.114 176.600 -0.348 0.000 1.048 297 K CA 1.719 57.773 56.287 -0.388 0.000 0.927 297 K CB -0.282 31.912 32.500 -0.510 0.000 0.712 297 K HN 0.129 nan 8.250 nan 0.000 0.441 298 Y N 0.923 121.161 120.300 -0.103 0.000 2.373 298 Y HA -0.055 4.495 4.550 -0.000 0.000 0.293 298 Y C 2.021 177.869 175.900 -0.087 0.000 1.129 298 Y CA 0.611 58.666 58.100 -0.075 0.000 1.226 298 Y CB -0.215 38.219 38.460 -0.044 0.000 1.000 298 Y HN 0.026 nan 8.280 nan 0.000 0.549 299 L N -0.350 120.874 121.223 0.002 0.000 2.046 299 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 299 L C 1.858 178.719 176.870 -0.015 0.000 1.077 299 L CA 1.337 56.171 54.840 -0.009 0.000 0.747 299 L CB -0.374 41.655 42.059 -0.050 0.000 0.896 299 L HN 0.152 nan 8.230 nan 0.000 0.432 300 D N -0.377 119.987 120.400 -0.061 0.000 2.123 300 D HA -0.213 4.427 4.640 -0.000 0.000 0.196 300 D C 2.268 178.543 176.300 -0.042 0.000 0.992 300 D CA 1.147 55.114 54.000 -0.053 0.000 0.833 300 D CB -0.153 40.597 40.800 -0.084 0.000 0.954 300 D HN 0.393 nan 8.370 nan 0.000 0.455 301 Q N -0.031 119.747 119.800 -0.037 0.000 2.084 301 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 301 Q C 2.484 178.442 176.000 -0.071 0.000 0.978 301 Q CA 0.789 56.563 55.803 -0.047 0.000 0.844 301 Q CB -0.067 28.668 28.738 -0.005 0.000 0.898 301 Q HN 0.342 nan 8.270 nan 0.000 0.426 302 I N 1.062 121.628 120.570 -0.006 0.000 2.179 302 I HA -0.288 3.881 4.170 -0.000 0.000 0.242 302 I C 1.724 177.874 176.117 0.055 0.000 1.088 302 I CA 1.130 62.471 61.300 0.068 0.000 1.357 302 I CB -0.213 37.844 38.000 0.096 0.000 1.051 302 I HN 0.161 nan 8.210 nan 0.000 0.409 303 D N 0.223 120.640 120.400 0.028 0.000 2.144 303 D HA -0.208 4.432 4.640 -0.000 0.000 0.200 303 D C 1.998 178.290 176.300 -0.014 0.000 0.978 303 D CA 1.115 55.134 54.000 0.032 0.000 0.833 303 D CB -0.082 40.739 40.800 0.035 0.000 0.961 303 D HN 0.450 nan 8.370 nan 0.000 0.470 304 E N -0.022 120.142 120.200 -0.059 0.000 2.028 304 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 304 E C 2.055 178.549 176.600 -0.178 0.000 0.988 304 E CA 0.443 56.788 56.400 -0.093 0.000 0.799 304 E CB 0.030 29.675 29.700 -0.092 0.000 0.755 304 E HN -0.013 nan 8.360 nan 0.000 0.447 305 L N 0.147 121.181 121.223 -0.315 0.000 2.042 305 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 305 L C 1.044 177.427 176.870 -0.812 0.000 1.076 305 L CA 1.653 56.109 54.840 -0.640 0.000 0.749 305 L CB -0.459 41.007 42.059 -0.988 0.000 0.893 305 L HN 0.296 nan 8.230 nan 0.000 0.432 306 Y N -1.320 118.831 120.300 -0.247 0.000 2.781 306 Y HA 0.225 4.775 4.550 -0.000 0.000 0.326 306 Y C 1.651 177.529 175.900 -0.037 0.000 1.019 306 Y CA -0.651 57.236 58.100 -0.355 0.000 1.372 306 Y CB -0.651 37.402 38.460 -0.680 0.000 1.260 306 Y HN 0.189 nan 8.280 nan 0.000 0.546 307 E N 0.755 120.991 120.200 0.060 0.000 2.130 307 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 307 E C 0.442 177.126 176.600 0.140 0.000 0.998 307 E CA 1.896 58.345 56.400 0.083 0.000 0.806 307 E CB 0.062 29.781 29.700 0.032 0.000 0.738 307 E HN 0.773 nan 8.360 nan 0.000 0.459 308 D N -1.459 119.082 120.400 0.234 0.000 2.388 308 D HA 0.078 4.718 4.640 -0.000 0.000 0.221 308 D C -0.179 176.250 176.300 0.216 0.000 1.133 308 D CA -0.113 53.996 54.000 0.181 0.000 0.831 308 D CB -0.194 40.673 40.800 0.111 0.000 0.962 308 D HN 0.006 nan 8.370 nan 0.000 0.502 309 F N 0.609 120.566 119.950 0.011 0.000 2.440 309 F HA 0.288 4.815 4.527 -0.000 0.000 0.328 309 F C 1.267 177.016 175.800 -0.084 0.000 1.070 309 F CA -1.384 56.609 58.000 -0.011 0.000 1.011 309 F CB 0.935 39.981 39.000 0.077 0.000 1.226 309 F HN -0.060 nan 8.300 nan 0.000 0.491 310 H N 2.108 121.302 119.070 0.207 0.000 3.145 310 H HA 0.118 4.674 4.556 -0.000 0.000 0.263 310 H C -0.468 174.963 175.328 0.172 0.000 1.057 310 H CA 0.049 56.188 56.048 0.152 0.000 1.477 310 H CB 0.376 30.195 29.762 0.096 0.000 1.529 310 H HN 0.147 nan 8.280 nan 0.000 0.508 311 V N 6.013 126.070 119.914 0.239 0.000 2.318 311 V HA 0.075 4.195 4.120 -0.000 0.000 0.271 311 V C 0.302 176.493 176.094 0.162 0.000 1.030 311 V CA -0.603 61.803 62.300 0.177 0.000 0.844 311 V CB 1.268 33.179 31.823 0.148 0.000 1.015 311 V HN 0.404 nan 8.190 nan 0.000 0.460 312 V N 6.156 126.154 119.914 0.141 0.000 2.347 312 V HA 0.387 4.507 4.120 -0.000 0.000 0.280 312 V C 0.166 176.337 176.094 0.128 0.000 1.021 312 V CA -0.905 61.471 62.300 0.127 0.000 0.847 312 V CB 1.194 33.074 31.823 0.095 0.000 0.990 312 V HN 0.771 nan 8.190 nan 0.000 0.444 313 K N 6.047 126.550 120.400 0.172 0.000 2.234 313 K HA 0.650 4.970 4.320 -0.000 0.000 0.277 313 K C -0.778 175.959 176.600 0.227 0.000 1.038 313 K CA -0.517 55.911 56.287 0.235 0.000 0.888 313 K CB 1.304 34.029 32.500 0.376 0.000 1.091 313 K HN 0.457 nan 8.250 nan 0.000 0.467 314 M N 3.964 123.655 119.600 0.151 0.000 2.456 314 M HA 0.401 4.881 4.480 -0.000 0.000 0.324 314 M C -2.552 173.792 176.300 0.072 0.000 1.124 314 M CA -2.961 52.348 55.300 0.016 0.000 0.959 314 M CB 1.285 33.892 32.600 0.011 0.000 1.692 314 M HN 0.292 nan 8.290 nan 0.000 0.444 315 P HA 0.251 nan 4.420 nan 0.000 0.277 315 P C -0.548 176.753 177.300 0.001 0.000 1.240 315 P CA -0.697 62.354 63.100 -0.081 0.000 0.798 315 P CB 0.655 32.004 31.700 -0.585 0.000 0.979 316 L N 3.398 124.613 121.223 -0.014 0.000 2.418 316 L HA 0.118 4.458 4.340 -0.000 0.000 0.274 316 L C -0.260 176.561 176.870 -0.081 0.000 1.135 316 L CA 0.200 55.018 54.840 -0.035 0.000 0.870 316 L CB -0.620 41.421 42.059 -0.031 0.000 1.154 316 L HN 0.404 nan 8.230 nan 0.000 0.462 317 C N 3.440 122.683 119.300 -0.096 0.000 2.403 317 C HA 0.533 4.993 4.460 -0.000 0.000 0.361 317 C C 1.689 176.595 174.990 -0.139 0.000 1.274 317 C CA -0.154 58.784 59.018 -0.134 0.000 2.433 317 C CB 0.852 28.527 27.740 -0.107 0.000 2.323 317 C HN 0.968 nan 8.230 nan 0.000 0.614 318 A N 0.319 123.035 122.820 -0.173 0.000 2.276 318 A HA 0.524 4.844 4.320 -0.000 0.000 0.212 318 A C 0.770 178.341 177.584 -0.021 0.000 1.230 318 A CA 0.788 52.772 52.037 -0.089 0.000 0.844 318 A CB -0.722 18.246 19.000 -0.053 0.000 0.860 318 A HN 1.285 nan 8.150 nan 0.000 0.486 319 G N -0.732 108.038 108.800 -0.050 0.000 2.495 319 G HA2 0.446 4.406 3.960 -0.000 0.000 0.294 319 G HA3 0.446 4.406 3.960 -0.000 0.000 0.294 319 G C -0.848 174.004 174.900 -0.080 0.000 1.397 319 G CA -0.328 44.747 45.100 -0.042 0.000 0.790 319 G HN 0.356 nan 8.290 nan 0.000 0.486 320 E N -0.973 119.180 120.200 -0.078 0.000 2.409 320 E HA 0.348 4.698 4.350 -0.000 0.000 0.257 320 E C -0.582 175.934 176.600 -0.140 0.000 1.150 320 E CA -0.213 56.120 56.400 -0.111 0.000 0.942 320 E CB 1.331 30.980 29.700 -0.085 0.000 0.979 320 E HN 0.310 nan 8.360 nan 0.000 0.447 321 I N 1.776 122.226 120.570 -0.200 0.000 2.388 321 I HA 0.322 4.492 4.170 -0.000 0.000 0.281 321 I C -0.087 175.913 176.117 -0.195 0.000 1.046 321 I CA -0.389 60.773 61.300 -0.230 0.000 1.187 321 I CB 0.537 38.282 38.000 -0.425 0.000 1.351 321 I HN 0.324 nan 8.210 nan 0.000 0.472 322 R N 3.891 124.311 120.500 -0.133 0.000 2.744 322 R HA 0.804 5.144 4.340 -0.000 0.000 0.279 322 R C -0.393 175.862 176.300 -0.076 0.000 0.977 322 R CA -0.943 55.085 56.100 -0.121 0.000 0.906 322 R CB 2.421 32.673 30.300 -0.080 0.000 1.197 322 R HN 0.728 nan 8.270 nan 0.000 0.463 323 G N 0.950 109.708 108.800 -0.070 0.000 2.692 323 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.686 323 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.686 323 G C -0.092 174.837 174.900 0.049 0.000 1.243 323 G CA -0.377 44.740 45.100 0.028 0.000 0.782 323 G HN 0.531 nan 8.290 nan 0.000 0.625 324 L N 1.296 122.628 121.223 0.181 0.000 2.017 324 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 324 L C 2.399 179.336 176.870 0.112 0.000 1.073 324 L CA 2.937 57.915 54.840 0.231 0.000 0.745 324 L CB -0.955 41.251 42.059 0.245 0.000 0.894 324 L HN 0.752 nan 8.230 nan 0.000 0.432 325 N N -0.329 118.418 118.700 0.079 0.000 2.036 325 N HA -0.243 4.497 4.740 -0.000 0.000 0.195 325 N C 1.551 177.088 175.510 0.044 0.000 1.037 325 N CA 1.942 55.024 53.050 0.053 0.000 0.855 325 N CB -0.363 38.150 38.487 0.043 0.000 1.033 325 N HN 0.545 nan 8.380 nan 0.000 0.423 326 N N 0.628 119.346 118.700 0.030 0.000 2.142 326 N HA -0.064 4.676 4.740 -0.000 0.000 0.186 326 N C 1.708 177.240 175.510 0.037 0.000 1.023 326 N CA 0.606 53.671 53.050 0.024 0.000 0.852 326 N CB -0.066 38.413 38.487 -0.012 0.000 0.998 326 N HN 0.130 nan 8.380 nan 0.000 0.424 327 L N 0.531 121.752 121.223 -0.003 0.000 2.083 327 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 327 L C 2.321 179.240 176.870 0.082 0.000 1.083 327 L CA 1.070 55.915 54.840 0.009 0.000 0.752 327 L CB -0.634 41.356 42.059 -0.115 0.000 0.899 327 L HN 0.218 nan 8.230 nan 0.000 0.433 328 T N -0.650 113.939 114.554 0.059 0.000 2.708 328 T HA -0.244 4.106 4.350 -0.000 0.000 0.266 328 T C 1.907 176.612 174.700 0.008 0.000 1.037 328 T CA 1.615 63.735 62.100 0.033 0.000 1.146 328 T CB -0.104 68.781 68.868 0.028 0.000 0.865 328 T HN 0.267 nan 8.240 nan 0.000 0.435 329 K N 0.155 120.577 120.400 0.037 0.000 2.057 329 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 329 K C 2.046 178.678 176.600 0.054 0.000 1.049 329 K CA 1.192 57.492 56.287 0.021 0.000 0.931 329 K CB -0.337 32.205 32.500 0.070 0.000 0.714 329 K HN 0.305 nan 8.250 nan 0.000 0.440 330 F N 1.619 121.569 119.950 0.001 0.000 2.186 330 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 330 F C 2.282 178.104 175.800 0.037 0.000 1.090 330 F CA 1.706 59.756 58.000 0.083 0.000 1.307 330 F CB -0.418 38.602 39.000 0.033 0.000 1.019 330 F HN 0.177 nan 8.300 nan 0.000 0.489 331 S N 0.548 116.255 115.700 0.012 0.000 2.447 331 S HA -0.273 4.197 4.470 -0.000 0.000 0.233 331 S C 1.949 176.414 174.600 -0.225 0.000 1.006 331 S CA 0.909 59.050 58.200 -0.098 0.000 0.957 331 S CB -1.084 62.104 63.200 -0.020 0.000 0.773 331 S HN 0.778 nan 8.310 nan 0.000 0.507 332 Q N 0.333 119.918 119.800 -0.358 0.000 2.248 332 Q HA -0.133 4.207 4.340 -0.000 0.000 0.208 332 Q C 1.329 177.041 176.000 -0.481 0.000 0.984 332 Q CA 1.440 56.961 55.803 -0.470 0.000 0.875 332 Q CB -0.909 27.447 28.738 -0.637 0.000 0.910 332 Q HN 0.710 nan 8.270 nan 0.000 0.433 333 F N 0.568 120.419 119.950 -0.166 0.000 2.811 333 F HA 0.164 4.691 4.527 -0.000 0.000 0.301 333 F C 1.644 177.355 175.800 -0.149 0.000 1.151 333 F CA 0.078 57.988 58.000 -0.149 0.000 1.412 333 F CB 0.170 39.055 39.000 -0.192 0.000 1.113 333 F HN -0.011 nan 8.300 nan 0.000 0.579 334 L N -0.318 120.868 121.223 -0.062 0.000 2.313 334 L HA -0.090 4.250 4.340 -0.000 0.000 0.214 334 L C 2.086 178.944 176.870 -0.021 0.000 1.119 334 L CA 0.647 55.459 54.840 -0.046 0.000 0.809 334 L CB -0.359 41.655 42.059 -0.075 0.000 0.933 334 L HN 0.167 nan 8.230 nan 0.000 0.449 335 N N 0.263 118.945 118.700 -0.030 0.000 2.428 335 N HA -0.045 4.695 4.740 -0.000 0.000 0.181 335 N C 0.533 176.052 175.510 0.015 0.000 1.028 335 N CA 0.699 53.756 53.050 0.012 0.000 0.877 335 N CB 0.484 38.968 38.487 -0.004 0.000 1.064 335 N HN -0.028 nan 8.380 nan 0.000 0.434 336 K N 2.091 122.489 120.400 -0.003 0.000 2.413 336 K HA 0.136 4.456 4.320 -0.000 0.000 0.257 336 K C -0.697 175.976 176.600 0.122 0.000 0.946 336 K CA -0.443 55.855 56.287 0.019 0.000 0.823 336 K CB 1.157 33.647 32.500 -0.017 0.000 1.109 336 K HN 0.171 nan 8.250 nan 0.000 0.427 337 E N 3.742 124.005 120.200 0.104 0.000 2.437 337 E HA -0.128 4.222 4.350 -0.000 0.000 0.263 337 E C -0.748 175.957 176.600 0.176 0.000 1.030 337 E CA -0.175 56.310 56.400 0.140 0.000 0.934 337 E CB 0.152 29.907 29.700 0.091 0.000 0.943 337 E HN 0.549 nan 8.360 nan 0.000 0.444 338 Y N 2.674 122.963 120.300 -0.018 0.000 2.442 338 Y HA 0.099 4.649 4.550 -0.000 0.000 0.330 338 Y C -0.296 175.414 175.900 -0.317 0.000 1.129 338 Y CA -0.161 57.755 58.100 -0.306 0.000 1.365 338 Y CB 0.685 38.775 38.460 -0.616 0.000 1.233 338 Y HN 0.560 nan 8.280 nan 0.000 0.529 339 N N 8.090 126.267 118.700 -0.871 0.000 2.524 339 N HA 0.366 5.106 4.740 -0.000 0.000 0.261 339 N C -2.505 172.323 175.510 -1.136 0.000 0.998 339 N CA -2.696 49.894 53.050 -0.767 0.000 0.915 339 N CB 1.891 40.154 38.487 -0.375 0.000 1.187 339 N HN 0.282 nan 8.380 nan 0.000 0.507 340 P HA -0.042 nan 4.420 nan 0.000 0.218 340 P C 1.362 178.378 177.300 -0.474 0.000 1.148 340 P CA 0.997 63.552 63.100 -0.908 0.000 0.822 340 P CB 0.498 31.774 31.700 -0.707 0.000 0.784 341 I N -1.749 118.599 120.570 -0.370 0.000 2.394 341 I HA -0.160 4.010 4.170 -0.000 0.000 0.251 341 I C 2.159 178.164 176.117 -0.186 0.000 1.136 341 I CA 1.622 62.795 61.300 -0.212 0.000 1.425 341 I CB -0.466 37.442 38.000 -0.154 0.000 1.079 341 I HN 0.046 nan 8.210 nan 0.000 0.425 342 T N -1.491 112.921 114.554 -0.238 0.000 2.969 342 T HA 0.036 4.386 4.350 -0.000 0.000 0.250 342 T C 1.057 175.659 174.700 -0.163 0.000 1.021 342 T CA 0.342 62.344 62.100 -0.163 0.000 1.003 342 T CB 0.141 68.931 68.868 -0.130 0.000 1.040 342 T HN 0.131 nan 8.240 nan 0.000 0.492 343 D N 0.327 120.541 120.400 -0.310 0.000 2.398 343 D HA 0.264 4.904 4.640 -0.000 0.000 0.210 343 D C 1.914 178.160 176.300 -0.090 0.000 1.094 343 D CA 0.160 54.032 54.000 -0.214 0.000 0.839 343 D CB 0.071 40.642 40.800 -0.382 0.000 0.963 343 D HN 0.462 nan 8.370 nan 0.000 0.506 344 G N 1.493 110.220 108.800 -0.122 0.000 2.450 344 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.220 344 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.220 344 G C 1.714 176.683 174.900 0.115 0.000 1.130 344 G CA 0.817 45.934 45.100 0.029 0.000 0.760 344 G HN 0.169 nan 8.290 nan 0.000 0.557 345 K N 0.613 121.093 120.400 0.133 0.000 2.211 345 K HA -0.033 4.287 4.320 -0.000 0.000 0.204 345 K C 2.331 179.051 176.600 0.200 0.000 1.047 345 K CA 1.056 57.473 56.287 0.216 0.000 0.935 345 K CB -0.491 32.095 32.500 0.143 0.000 0.728 345 K HN 0.198 nan 8.250 nan 0.000 0.452 346 V N 1.946 121.958 119.914 0.163 0.000 2.594 346 V HA -0.225 3.895 4.120 -0.000 0.000 0.253 346 V C 2.066 178.206 176.094 0.077 0.000 1.069 346 V CA 1.769 64.176 62.300 0.179 0.000 1.082 346 V CB -0.928 31.094 31.823 0.332 0.000 0.680 346 V HN 0.531 nan 8.190 nan 0.000 0.469 347 I N -2.905 117.611 120.570 -0.090 0.000 2.756 347 I HA -0.162 4.008 4.170 -0.000 0.000 0.262 347 I C 1.891 177.788 176.117 -0.366 0.000 1.225 347 I CA 1.698 62.829 61.300 -0.281 0.000 1.472 347 I CB -0.510 37.220 38.000 -0.450 0.000 1.094 347 I HN 0.242 nan 8.210 nan 0.000 0.454 348 Y N 1.273 121.607 120.300 0.056 0.000 2.485 348 Y HA 0.308 4.857 4.550 -0.000 0.000 0.260 348 Y C 1.546 177.471 175.900 0.042 0.000 1.173 348 Y CA -0.208 57.916 58.100 0.040 0.000 1.252 348 Y CB -0.159 38.319 38.460 0.031 0.000 1.123 348 Y HN 0.257 nan 8.280 nan 0.000 0.524 349 E N -0.221 120.066 120.200 0.145 0.000 2.476 349 E HA 0.101 4.450 4.350 -0.000 0.000 0.196 349 E C -0.010 176.641 176.600 0.085 0.000 1.029 349 E CA -0.081 56.390 56.400 0.119 0.000 0.896 349 E CB 0.422 30.193 29.700 0.119 0.000 1.012 349 E HN 0.159 nan 8.360 nan 0.000 0.475 350 L N 0.000 121.265 121.223 0.070 0.000 2.949 350 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 350 L CA 0.000 54.867 54.840 0.044 0.000 0.813 350 L CB 0.000 42.069 42.059 0.017 0.000 0.961 350 L HN 0.000 nan 8.230 nan 0.000 0.502