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 1mmo_1_B DATA FIRST_RESID 6 DATA SEQUENCE ERRRGLTDPE MAAVILKALP EAPLDGNNKM GYFVTPRWKR LTEYEALTVY DATA SEQUENCE AQPNADWIAG GLDWGDWTQK FHGGRPSWGN ETTELRTVDW FKHRDPLRRW DATA SEQUENCE HAPYVKDKAE EWRYTDRFLQ GYSADGQIRA MNPTWRTSSC NRYWGAFLFN DATA SEQUENCE EYGLFNAHSQ GAREALSDVT RVSLAFWGFD KIDIAQMIQL ERGFLAKIVP DATA SEQUENCE GFDESTAVPK AEWTNGEVYK SARLAVEGLW QEVFDWNESA FSVHAVYDAL DATA SEQUENCE FGQFVRREFF QRLAPRFGDN LTPFFINQAQ TYFQIAKQGV QDLYYNCLGD DATA SEQUENCE DPEFSDYNRT VMRNWTGKWL EPTIAALRDF MGLFAKLPAG TTDKEEITAS DATA SEQUENCE LYRVVDDWIE DYASAIDFKA DRDQIVKAVL AGLK 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.603 176.600 0.006 0.000 1.382 6 E CA 0.000 56.403 56.400 0.005 0.000 0.976 6 E CB 0.000 29.703 29.700 0.005 0.000 0.812 7 R N 2.479 122.982 120.500 0.005 0.000 1.003 7 R HA -0.150 nan 4.340 nan 0.000 0.430 7 R C -1.936 174.368 176.300 0.006 0.000 1.337 7 R CA 0.039 56.143 56.100 0.005 0.000 0.854 7 R CB 0.257 30.560 30.300 0.006 0.000 2.862 7 R HN 0.338 8.611 8.270 0.005 0.000 0.516 8 R N 3.727 124.230 120.500 0.005 0.000 2.404 8 R HA 0.215 nan 4.340 nan 0.000 0.291 8 R C -0.571 175.733 176.300 0.006 0.000 1.025 8 R CA -0.534 55.569 56.100 0.005 0.000 0.991 8 R CB 0.950 31.253 30.300 0.005 0.000 1.053 8 R HN 0.185 8.458 8.270 0.005 0.000 0.479 9 R N 1.880 122.384 120.500 0.006 0.000 2.599 9 R HA 0.252 nan 4.340 nan 0.000 0.295 9 R C 0.505 176.809 176.300 0.007 0.000 0.963 9 R CA -1.005 55.099 56.100 0.007 0.000 0.883 9 R CB 2.222 32.526 30.300 0.008 0.000 1.171 9 R HN 0.534 8.808 8.270 0.006 0.000 0.450 10 G N 2.883 111.687 108.800 0.007 0.000 2.470 10 G HA2 -0.221 nan 3.960 nan 0.000 0.220 10 G HA3 -0.221 nan 3.960 nan 0.000 0.220 10 G C -0.181 174.723 174.900 0.007 0.000 1.121 10 G CA 1.456 46.560 45.100 0.006 0.000 0.766 10 G HN 0.598 8.892 8.290 0.007 0.000 0.553 11 L N -1.869 119.359 121.223 0.008 0.000 2.131 11 L HA 0.079 nan 4.340 nan 0.000 0.206 11 L C 0.980 177.854 176.870 0.007 0.000 1.087 11 L CA 1.069 55.914 54.840 0.008 0.000 0.767 11 L CB 0.348 42.413 42.059 0.009 0.000 0.917 11 L HN -0.458 7.748 8.230 0.008 0.029 0.441 12 T N -7.902 106.656 114.554 0.007 0.000 2.969 12 T HA 0.061 nan 4.350 nan 0.000 0.250 12 T C 0.480 175.184 174.700 0.006 0.000 1.021 12 T CA -0.328 61.776 62.100 0.007 0.000 1.003 12 T CB 1.003 69.875 68.868 0.007 0.000 1.040 12 T HN -0.593 7.652 8.240 0.007 0.000 0.492 13 D N 4.338 124.741 120.400 0.006 0.000 2.371 13 D HA 0.294 nan 4.640 nan 0.000 0.256 13 D C -0.950 175.353 176.300 0.005 0.000 1.193 13 D CA -1.721 52.282 54.000 0.005 0.000 0.881 13 D CB 1.399 42.202 40.800 0.005 0.000 1.143 13 D HN -0.424 7.949 8.370 0.006 0.000 0.473 14 P HA -0.321 nan 4.420 nan 0.000 0.216 14 P C 1.158 178.461 177.300 0.004 0.000 1.153 14 P CA 2.548 65.650 63.100 0.004 0.000 0.858 14 P CB 0.234 31.936 31.700 0.004 0.000 0.789 15 E N -1.907 118.296 120.200 0.004 0.000 2.046 15 E HA -0.265 nan 4.350 nan 0.000 0.190 15 E C 2.197 178.800 176.600 0.004 0.000 0.982 15 E CA 2.824 59.227 56.400 0.004 0.000 0.800 15 E CB -0.280 29.422 29.700 0.003 0.000 0.756 15 E HN -0.478 7.994 8.360 0.004 -0.109 0.449 16 M N -0.532 119.071 119.600 0.004 0.000 2.099 16 M HA -0.357 nan 4.480 nan 0.000 0.262 16 M C 2.228 178.531 176.300 0.004 0.000 1.067 16 M CA 3.747 59.050 55.300 0.004 0.000 1.124 16 M CB 0.174 32.776 32.600 0.005 0.000 1.353 16 M HN -0.557 8.008 8.290 0.004 -0.273 0.410 17 A N -1.615 121.208 122.820 0.005 0.000 1.933 17 A HA -0.310 nan 4.320 nan 0.000 0.218 17 A C 1.608 179.195 177.584 0.004 0.000 1.175 17 A CA 3.038 55.078 52.037 0.005 0.000 0.628 17 A CB -1.051 17.952 19.000 0.005 0.000 0.814 17 A HN 0.306 8.459 8.150 0.005 0.000 0.444 18 A N -1.919 120.903 122.820 0.004 0.000 1.908 18 A HA -0.336 nan 4.320 nan 0.000 0.218 18 A C 2.153 179.739 177.584 0.003 0.000 1.181 18 A CA 3.262 55.302 52.037 0.004 0.000 0.627 18 A CB -0.720 18.282 19.000 0.003 0.000 0.818 18 A HN -0.150 8.003 8.150 0.004 0.000 0.445 19 V N -0.771 119.145 119.914 0.003 0.000 2.295 19 V HA -0.437 nan 4.120 nan 0.000 0.246 19 V C 2.335 178.431 176.094 0.003 0.000 1.049 19 V CA 4.217 66.519 62.300 0.003 0.000 1.024 19 V CB -0.573 31.252 31.823 0.003 0.000 0.648 19 V HN -0.640 7.471 8.190 0.004 0.081 0.447 20 I N -0.608 119.965 120.570 0.004 0.000 2.179 20 I HA -0.509 nan 4.170 nan 0.000 0.242 20 I C 2.374 178.493 176.117 0.004 0.000 1.088 20 I CA 3.872 65.174 61.300 0.004 0.000 1.357 20 I CB -0.170 37.833 38.000 0.005 0.000 1.051 20 I HN -0.399 7.814 8.210 0.004 0.000 0.409 21 L N -1.174 120.051 121.223 0.004 0.000 2.083 21 L HA -0.305 nan 4.340 nan 0.000 0.209 21 L C 2.063 178.935 176.870 0.003 0.000 1.083 21 L CA 2.915 57.757 54.840 0.004 0.000 0.752 21 L CB -0.950 41.111 42.059 0.004 0.000 0.899 21 L HN 0.214 8.446 8.230 0.004 0.000 0.433 22 K N -0.133 120.269 120.400 0.003 0.000 2.288 22 K HA -0.165 nan 4.320 nan 0.000 0.201 22 K C 0.503 177.105 176.600 0.002 0.000 1.048 22 K CA 2.417 58.706 56.287 0.002 0.000 0.956 22 K CB -0.369 32.132 32.500 0.002 0.000 0.746 22 K HN -0.431 7.804 8.250 0.003 0.017 0.461 23 A N -1.096 121.725 122.820 0.003 0.000 2.251 23 A HA 0.004 nan 4.320 nan 0.000 0.209 23 A C -0.178 177.407 177.584 0.002 0.000 1.187 23 A CA -0.028 52.010 52.037 0.002 0.000 0.823 23 A CB 0.265 19.267 19.000 0.003 0.000 0.846 23 A HN -0.447 7.571 8.150 0.003 0.134 0.486 24 L N 1.241 122.466 121.223 0.002 0.000 2.417 24 L HA 0.151 nan 4.340 nan 0.000 0.268 24 L C -1.260 175.611 176.870 0.002 0.000 1.158 24 L CA -1.801 53.041 54.840 0.002 0.000 0.819 24 L CB 0.017 42.078 42.059 0.003 0.000 1.112 24 L HN -0.562 7.603 8.230 0.003 0.066 0.458 25 P HA 0.066 nan 4.420 nan 0.000 0.274 25 P C -1.323 175.977 177.300 0.000 0.000 1.260 25 P CA -0.394 62.706 63.100 0.000 0.000 0.793 25 P CB 0.929 32.628 31.700 -0.001 0.000 1.048 26 E N -1.226 118.973 120.200 -0.001 0.000 2.299 26 E HA 0.065 nan 4.350 nan 0.000 0.193 26 E C -0.273 176.327 176.600 -0.001 0.000 0.998 26 E CA 1.292 57.691 56.400 -0.001 0.000 0.851 26 E CB 0.180 29.880 29.700 -0.001 0.000 0.795 26 E HN 0.387 8.746 8.360 -0.001 0.000 0.492 27 A N -1.021 121.797 122.820 -0.002 0.000 2.602 27 A HA 0.524 nan 4.320 nan 0.000 0.290 27 A C -2.598 174.984 177.584 -0.004 0.000 1.114 27 A CA -1.713 50.322 52.037 -0.003 0.000 0.683 27 A CB 0.592 19.590 19.000 -0.004 0.000 1.281 27 A HN -0.299 7.820 8.150 -0.002 0.030 0.416 28 P HA 0.117 nan 4.420 nan 0.000 0.265 28 P C -0.946 176.349 177.300 -0.009 0.000 1.193 28 P CA -0.194 62.903 63.100 -0.006 0.000 0.765 28 P CB 0.457 32.152 31.700 -0.007 0.000 0.823 29 L N 1.237 122.455 121.223 -0.008 0.000 2.622 29 L HA -0.004 nan 4.340 nan 0.000 0.233 29 L C 0.088 176.948 176.870 -0.017 0.000 1.156 29 L CA 1.825 56.659 54.840 -0.010 0.000 0.866 29 L CB -1.077 40.977 42.059 -0.007 0.000 0.980 29 L HN 0.274 8.501 8.230 -0.006 0.000 0.448 30 D N -3.817 116.570 120.400 -0.022 0.000 2.803 30 D HA 0.099 nan 4.640 nan 0.000 0.218 30 D C -0.622 175.655 176.300 -0.039 0.000 1.245 30 D CA -0.333 53.645 54.000 -0.036 0.000 0.821 30 D CB 2.718 43.492 40.800 -0.043 0.000 1.626 30 D HN -0.318 7.949 8.370 -0.019 0.092 0.487 31 G N 1.517 110.288 108.800 -0.048 0.000 2.939 31 G HA2 -0.124 nan 3.960 nan 0.000 0.210 31 G HA3 -0.124 nan 3.960 nan 0.000 0.210 31 G C -0.469 174.395 174.900 -0.059 0.000 1.160 31 G CA -0.007 45.067 45.100 -0.043 0.000 0.770 31 G HN 0.185 8.442 8.290 -0.054 0.000 0.543 32 N N 2.602 121.244 118.700 -0.097 0.000 2.807 32 N HA -0.012 nan 4.740 nan 0.000 0.259 32 N C -0.310 175.140 175.510 -0.099 0.000 1.149 32 N CA -1.049 51.915 53.050 -0.142 0.000 1.042 32 N CB -1.011 37.304 38.487 -0.287 0.000 1.367 32 N HN -0.581 7.909 8.380 -0.102 -0.171 0.516 33 N N 1.300 119.973 118.700 -0.044 0.000 2.375 33 N HA -0.057 nan 4.740 nan 0.000 0.220 33 N C 0.341 175.862 175.510 0.018 0.000 1.170 33 N CA -0.224 52.821 53.050 -0.009 0.000 0.833 33 N CB 0.341 38.826 38.487 -0.004 0.000 1.069 33 N HN -0.100 8.212 8.380 -0.040 0.044 0.479 34 K N 0.257 120.678 120.400 0.034 0.000 3.098 34 K HA -0.101 nan 4.320 nan 0.000 0.297 34 K C -0.977 175.693 176.600 0.116 0.000 1.088 34 K CA 0.379 56.716 56.287 0.083 0.000 1.451 34 K CB 0.783 33.368 32.500 0.140 0.000 1.804 34 K HN -0.570 7.737 8.250 -0.001 -0.057 0.594 35 M N -2.424 117.279 119.600 0.172 0.000 2.478 35 M HA -0.093 nan 4.480 nan 0.000 0.165 35 M C -1.724 174.581 176.300 0.008 0.000 0.849 35 M CA 0.699 56.073 55.300 0.123 0.000 0.723 35 M CB 0.762 33.386 32.600 0.040 0.000 2.439 35 M HN -0.240 8.167 8.290 0.195 0.000 0.443 36 G N 3.744 112.476 108.800 -0.113 0.000 2.143 36 G HA2 -0.361 nan 3.960 nan 0.000 0.249 36 G HA3 -0.361 nan 3.960 nan 0.000 0.249 36 G C -0.526 174.100 174.900 -0.456 0.000 0.981 36 G CA 0.352 45.169 45.100 -0.473 0.000 0.665 36 G HN 0.409 8.701 8.290 0.004 0.000 0.528 37 Y N -0.435 119.793 120.300 -0.120 0.000 2.384 37 Y HA -0.293 nan 4.550 nan 0.000 0.289 37 Y C -0.027 175.879 175.900 0.010 0.000 1.152 37 Y CA 0.842 58.930 58.100 -0.020 0.000 1.258 37 Y CB -0.998 37.501 38.460 0.065 0.000 0.979 37 Y HN -0.064 8.261 8.280 0.139 0.039 0.549 38 F N -5.391 114.176 119.950 -0.638 0.000 2.789 38 F HA 0.042 nan 4.527 nan 0.000 0.300 38 F C -0.621 175.092 175.800 -0.147 0.000 1.132 38 F CA -0.932 56.834 58.000 -0.390 0.000 1.404 38 F CB -0.756 37.915 39.000 -0.549 0.000 1.114 38 F HN -0.822 6.758 8.300 -1.104 0.057 0.584 39 V N 2.014 121.625 119.914 -0.504 0.000 2.637 39 V HA -0.071 nan 4.120 nan 0.000 0.296 39 V C 0.267 176.294 176.094 -0.111 0.000 1.046 39 V CA 0.350 62.498 62.300 -0.254 0.000 1.066 39 V CB -0.082 31.523 31.823 -0.363 0.000 0.968 39 V HN -0.542 7.098 8.190 -0.640 0.166 0.483 40 T N 7.692 122.217 114.554 -0.048 0.000 2.738 40 T HA 0.352 nan 4.350 nan 0.000 0.293 40 T C -1.675 172.977 174.700 -0.081 0.000 0.913 40 T CA -1.973 60.104 62.100 -0.038 0.000 1.103 40 T CB -0.539 68.319 68.868 -0.017 0.000 0.880 40 T HN 0.262 8.493 8.240 -0.015 0.000 0.526 41 P HA 0.241 nan 4.420 nan 0.000 0.275 41 P C -0.551 176.644 177.300 -0.175 0.000 1.227 41 P CA -0.741 62.310 63.100 -0.081 0.000 0.781 41 P CB 0.926 32.630 31.700 0.006 0.000 0.906 42 R N 4.208 124.476 120.500 -0.386 0.000 2.090 42 R HA -0.115 nan 4.340 nan 0.000 0.228 42 R C 0.209 176.116 176.300 -0.655 0.000 1.110 42 R CA 1.497 57.169 56.100 -0.714 0.000 0.973 42 R CB 0.450 29.906 30.300 -1.407 0.000 0.869 42 R HN 0.287 8.659 8.270 -0.377 -0.328 0.440 43 W N -0.441 120.878 121.300 0.031 0.000 1.948 43 W HA 0.238 nan 4.660 nan 0.000 0.335 43 W C -0.401 176.133 176.519 0.026 0.000 0.753 43 W CA -1.519 55.843 57.345 0.029 0.000 2.601 43 W CB -1.556 27.924 29.460 0.033 0.000 2.143 43 W HN -0.214 7.913 8.180 -0.088 0.000 0.636 44 K N -0.555 119.926 120.400 0.136 0.000 10.392 44 K HA -0.579 nan 4.320 nan 0.000 0.519 44 K C -0.118 176.547 176.600 0.108 0.000 0.376 44 K CA 1.963 58.315 56.287 0.107 0.000 1.951 44 K CB -1.072 31.495 32.500 0.111 0.000 0.744 44 K HN -0.068 8.220 8.250 0.062 0.000 1.160 45 R N 0.232 120.813 120.500 0.137 0.000 2.312 45 R HA 0.100 nan 4.340 nan 0.000 0.311 45 R C -0.396 175.986 176.300 0.138 0.000 1.004 45 R CA -1.093 55.074 56.100 0.111 0.000 0.902 45 R CB 0.817 31.172 30.300 0.092 0.000 1.073 45 R HN -0.152 8.186 8.270 0.173 0.036 0.457 46 L N 3.210 124.490 121.223 0.095 0.000 2.525 46 L HA -0.024 nan 4.340 nan 0.000 0.278 46 L C 0.368 177.304 176.870 0.111 0.000 1.218 46 L CA 0.934 55.825 54.840 0.085 0.000 0.878 46 L CB 0.468 42.540 42.059 0.021 0.000 1.127 46 L HN 0.278 8.551 8.230 0.072 0.000 0.492 47 T N 2.152 116.804 114.554 0.163 0.000 2.936 47 T HA 0.283 nan 4.350 nan 0.000 0.282 47 T C 0.416 175.161 174.700 0.075 0.000 1.003 47 T CA -1.750 60.446 62.100 0.160 0.000 1.005 47 T CB 2.316 71.351 68.868 0.278 0.000 1.097 47 T HN 0.182 8.802 8.240 0.194 -0.263 0.532 48 E N 2.146 122.377 120.200 0.052 0.000 2.072 48 E HA -0.304 nan 4.350 nan 0.000 0.191 48 E C 1.337 177.818 176.600 -0.198 0.000 0.985 48 E CA 3.339 59.687 56.400 -0.087 0.000 0.801 48 E CB -0.137 29.534 29.700 -0.049 0.000 0.750 48 E HN 0.561 8.977 8.360 0.093 0.000 0.452 49 Y N -0.841 119.389 120.300 -0.118 0.000 2.069 49 Y HA -0.478 nan 4.550 nan 0.000 0.278 49 Y C 1.679 177.528 175.900 -0.085 0.000 1.175 49 Y CA 3.087 61.156 58.100 -0.051 0.000 1.134 49 Y CB -0.320 38.258 38.460 0.197 0.000 0.965 49 Y HN 0.020 8.458 8.280 0.263 0.000 0.498 50 E N -1.736 118.335 120.200 -0.216 0.000 2.046 50 E HA -0.447 nan 4.350 nan 0.000 0.190 50 E C 2.240 178.648 176.600 -0.320 0.000 0.982 50 E CA 2.706 58.894 56.400 -0.354 0.000 0.800 50 E CB -0.226 29.402 29.700 -0.121 0.000 0.756 50 E HN -0.623 7.696 8.360 0.090 0.095 0.449 51 A N 0.215 122.893 122.820 -0.236 0.000 1.883 51 A HA -0.205 nan 4.320 nan 0.000 0.217 51 A C 1.902 179.329 177.584 -0.261 0.000 1.186 51 A CA 3.013 54.911 52.037 -0.233 0.000 0.624 51 A CB -0.341 18.556 19.000 -0.172 0.000 0.822 51 A HN -0.137 7.913 8.150 -0.167 0.000 0.444 52 L N -4.888 116.137 121.223 -0.330 0.000 2.552 52 L HA -0.118 nan 4.340 nan 0.000 0.227 52 L C 1.005 177.718 176.870 -0.262 0.000 1.146 52 L CA 1.587 56.232 54.840 -0.326 0.000 0.858 52 L CB 0.067 41.806 42.059 -0.534 0.000 0.969 52 L HN -0.055 7.947 8.230 -0.379 0.000 0.451 53 T N -0.489 113.878 114.554 -0.312 0.000 3.098 53 T HA 0.081 nan 4.350 nan 0.000 0.246 53 T C -0.323 174.221 174.700 -0.261 0.000 0.983 53 T CA 1.625 63.554 62.100 -0.284 0.000 1.094 53 T CB 2.291 70.902 68.868 -0.428 0.000 1.035 53 T HN -0.637 7.201 8.240 -0.365 0.182 0.456 54 V N 2.737 122.445 119.914 -0.342 0.000 2.572 54 V HA -0.140 nan 4.120 nan 0.000 0.291 54 V C -0.268 175.596 176.094 -0.384 0.000 1.039 54 V CA 1.484 63.524 62.300 -0.434 0.000 1.055 54 V CB -0.819 30.649 31.823 -0.592 0.000 0.969 54 V HN 0.004 7.967 8.190 -0.379 0.000 0.482 55 Y N 1.754 121.932 120.300 -0.203 0.000 4.786 55 Y HA -0.418 nan 4.550 nan 0.000 0.243 55 Y C -0.159 175.692 175.900 -0.082 0.000 1.027 55 Y CA 0.329 58.256 58.100 -0.289 0.000 2.052 55 Y CB -3.007 35.296 38.460 -0.262 0.000 1.578 55 Y HN 0.049 8.357 8.280 -0.442 -0.292 0.655 56 A N -0.971 121.879 122.820 0.050 0.000 2.070 56 A HA -0.238 nan 4.320 nan 0.000 0.220 56 A C -0.081 177.554 177.584 0.086 0.000 1.159 56 A CA 1.634 53.700 52.037 0.047 0.000 0.656 56 A CB 0.272 19.267 19.000 -0.009 0.000 0.800 56 A HN -0.390 7.734 8.150 -0.021 0.013 0.453 57 Q N -0.324 119.554 119.800 0.130 0.000 2.294 57 Q HA 0.197 nan 4.340 nan 0.000 0.257 57 Q C -1.405 174.729 176.000 0.223 0.000 0.955 57 Q CA -3.418 52.443 55.803 0.095 0.000 0.936 57 Q CB 0.757 29.435 28.738 -0.099 0.000 1.188 57 Q HN -0.511 8.051 8.270 0.203 -0.170 0.420 58 P HA 0.065 nan 4.420 nan 0.000 0.220 58 P C -1.474 176.013 177.300 0.311 0.000 1.778 58 P CA -0.704 62.561 63.100 0.275 0.000 0.912 58 P CB -1.145 30.730 31.700 0.291 0.000 1.861 59 N N 1.785 120.652 118.700 0.278 0.000 2.525 59 N HA -0.018 nan 4.740 nan 0.000 0.271 59 N C -0.786 174.668 175.510 -0.093 0.000 1.194 59 N CA -0.048 53.090 53.050 0.146 0.000 0.964 59 N CB 0.891 39.487 38.487 0.182 0.000 1.126 59 N HN -0.365 8.138 8.380 0.303 0.058 0.452 60 A N 1.346 123.934 122.820 -0.388 0.000 2.271 60 A HA 0.225 nan 4.320 nan 0.000 0.288 60 A C 1.101 178.568 177.584 -0.194 0.000 1.094 60 A CA -0.834 51.030 52.037 -0.288 0.000 0.828 60 A CB 1.639 20.455 19.000 -0.306 0.000 1.091 60 A HN 0.094 7.852 8.150 -0.654 0.000 0.493 61 D N 0.766 121.178 120.400 0.021 0.000 2.315 61 D HA -0.292 nan 4.640 nan 0.000 0.211 61 D C 0.853 177.249 176.300 0.161 0.000 0.977 61 D CA 2.731 56.792 54.000 0.103 0.000 0.894 61 D CB -0.373 40.514 40.800 0.144 0.000 0.910 61 D HN 0.313 8.729 8.370 0.078 0.000 0.490 62 W N -4.383 116.971 121.300 0.089 0.000 3.256 62 W HA 0.145 nan 4.660 nan 0.000 0.269 62 W C -0.937 175.668 176.519 0.144 0.000 1.310 62 W CA -2.136 55.268 57.345 0.098 0.000 1.673 62 W CB -0.490 29.009 29.460 0.066 0.000 1.115 62 W HN -0.547 7.602 8.180 0.052 0.062 0.686 63 I N 2.340 122.813 120.570 -0.161 0.000 2.354 63 I HA 0.055 nan 4.170 nan 0.000 0.286 63 I C -1.161 175.063 176.117 0.179 0.000 1.007 63 I CA -1.055 60.239 61.300 -0.009 0.000 1.167 63 I CB 1.073 38.957 38.000 -0.193 0.000 1.320 63 I HN -0.402 7.581 8.210 -0.298 0.047 0.458 64 A N 8.252 131.247 122.820 0.291 0.000 2.573 64 A HA -0.328 nan 4.320 nan 0.000 0.266 64 A C 0.658 178.431 177.584 0.314 0.000 1.007 64 A CA 2.013 54.205 52.037 0.259 0.000 0.878 64 A CB -0.805 18.280 19.000 0.141 0.000 0.886 64 A HN 0.932 9.265 8.150 0.305 0.000 0.507 65 G N 3.401 112.376 108.800 0.291 0.000 2.213 65 G HA2 -0.387 nan 3.960 nan 0.000 0.226 65 G HA3 -0.387 nan 3.960 nan 0.000 0.226 65 G C -0.216 174.942 174.900 0.430 0.000 0.992 65 G CA -0.447 44.892 45.100 0.398 0.000 0.632 65 G HN 0.683 9.108 8.290 0.225 0.000 0.511 66 G N -0.779 108.247 108.800 0.376 0.000 2.432 66 G HA2 -0.060 nan 3.960 nan 0.000 0.239 66 G HA3 -0.060 nan 3.960 nan 0.000 0.239 66 G C -0.357 174.572 174.900 0.048 0.000 1.291 66 G CA 0.031 45.277 45.100 0.243 0.000 0.863 66 G HN -0.294 8.121 8.290 0.311 0.062 0.560 67 L N 2.284 123.463 121.223 -0.073 0.000 2.463 67 L HA 0.160 nan 4.340 nan 0.000 0.219 67 L C 0.897 177.729 176.870 -0.064 0.000 1.088 67 L CA 0.542 55.295 54.840 -0.144 0.000 0.849 67 L CB 0.560 42.410 42.059 -0.348 0.000 1.012 67 L HN 0.182 8.368 8.230 -0.073 0.000 0.468 68 D N -0.572 119.791 120.400 -0.061 0.000 2.376 68 D HA 0.032 nan 4.640 nan 0.000 0.268 68 D C -1.634 174.696 176.300 0.050 0.000 1.252 68 D CA -0.005 53.948 54.000 -0.078 0.000 1.041 68 D CB 1.687 42.376 40.800 -0.184 0.000 1.109 68 D HN -0.350 7.980 8.370 -0.066 0.000 0.552 69 W N -4.436 116.838 121.300 -0.044 0.000 3.118 69 W HA 0.227 nan 4.660 nan 0.000 0.328 69 W C -1.155 175.372 176.519 0.013 0.000 1.239 69 W CA -1.193 56.157 57.345 0.008 0.000 1.176 69 W CB 2.751 32.211 29.460 0.001 0.000 1.433 69 W HN -0.014 7.867 8.180 -0.499 0.000 0.562 70 G N 0.688 109.744 108.800 0.426 0.000 2.757 70 G HA2 -0.446 nan 3.960 nan 0.000 0.638 70 G HA3 -0.446 nan 3.960 nan 0.000 0.638 70 G C -1.966 173.006 174.900 0.120 0.000 1.344 70 G CA -0.448 44.816 45.100 0.273 0.000 0.855 70 G HN 0.177 8.751 8.290 0.473 0.000 0.537 71 D N -1.186 119.237 120.400 0.038 0.000 2.398 71 D HA 0.134 nan 4.640 nan 0.000 0.247 71 D C 0.004 176.280 176.300 -0.040 0.000 1.227 71 D CA -0.786 53.223 54.000 0.016 0.000 0.980 71 D CB 0.874 41.681 40.800 0.012 0.000 1.106 71 D HN -0.050 8.351 8.370 0.052 0.000 0.493 72 W N -1.074 120.358 121.300 0.219 0.000 2.150 72 W HA 0.095 nan 4.660 nan 0.000 0.341 72 W C 1.468 178.008 176.519 0.035 0.000 1.276 72 W CA -0.423 56.986 57.345 0.107 0.000 1.238 72 W CB 0.626 30.154 29.460 0.113 0.000 1.128 72 W HN -0.166 8.136 8.180 0.203 0.000 0.581 73 T N -2.683 112.012 114.554 0.235 0.000 3.023 73 T HA -0.182 nan 4.350 nan 0.000 0.266 73 T C -0.498 174.243 174.700 0.069 0.000 1.093 73 T CA 0.740 62.902 62.100 0.104 0.000 1.129 73 T CB 0.049 68.952 68.868 0.059 0.000 0.899 73 T HN -0.078 8.334 8.240 0.286 0.000 0.491 74 Q N -0.928 118.913 119.800 0.070 0.000 2.281 74 Q HA 0.243 nan 4.340 nan 0.000 0.263 74 Q C -2.381 173.608 176.000 -0.019 0.000 0.989 74 Q CA -0.144 55.653 55.803 -0.010 0.000 0.852 74 Q CB 2.375 31.069 28.738 -0.072 0.000 1.337 74 Q HN -0.275 8.037 8.270 0.124 0.032 0.418 75 K N 1.820 122.221 120.400 0.001 0.000 2.316 75 K HA 0.521 nan 4.320 nan 0.000 0.234 75 K C -0.670 175.951 176.600 0.034 0.000 1.054 75 K CA -1.585 54.740 56.287 0.064 0.000 0.879 75 K CB 2.206 34.800 32.500 0.157 0.000 1.252 75 K HN -0.024 8.219 8.250 -0.013 0.000 0.471 76 F N -0.898 119.030 119.950 -0.038 0.000 2.444 76 F HA -0.018 nan 4.527 nan 0.000 0.331 76 F C 0.927 176.739 175.800 0.021 0.000 1.167 76 F CA 0.421 58.421 58.000 -0.000 0.000 1.262 76 F CB 0.834 39.841 39.000 0.012 0.000 1.196 76 F HN 0.352 8.967 8.300 0.525 0.000 0.583 77 H N 1.692 120.866 119.070 0.174 0.000 3.187 77 H HA -0.229 nan 4.556 nan 0.000 0.286 77 H C 1.328 176.718 175.328 0.103 0.000 0.944 77 H CA 2.489 58.599 56.048 0.103 0.000 1.429 77 H CB -0.237 29.570 29.762 0.075 0.000 1.483 77 H HN 0.411 8.967 8.280 0.461 0.000 0.555 78 G N 4.385 113.280 108.800 0.158 0.000 2.278 78 G HA2 -0.208 nan 3.960 nan 0.000 0.210 78 G HA3 -0.208 nan 3.960 nan 0.000 0.210 78 G C -0.289 174.656 174.900 0.076 0.000 1.000 78 G CA -0.387 44.773 45.100 0.101 0.000 0.635 78 G HN 0.396 8.752 8.290 0.110 0.000 0.495 79 G N -1.131 107.728 108.800 0.099 0.000 2.184 79 G HA2 -0.357 nan 3.960 nan 0.000 0.206 79 G HA3 -0.357 nan 3.960 nan 0.000 0.206 79 G C -1.056 173.916 174.900 0.121 0.000 0.995 79 G CA -0.239 44.916 45.100 0.092 0.000 0.651 79 G HN 0.225 8.412 8.290 0.132 0.182 0.511 80 R N 1.084 121.653 120.500 0.114 0.000 2.489 80 R HA 0.248 nan 4.340 nan 0.000 0.287 80 R C -1.722 174.705 176.300 0.210 0.000 1.053 80 R CA -1.929 54.198 56.100 0.046 0.000 1.036 80 R CB 0.043 30.174 30.300 -0.281 0.000 0.966 80 R HN -0.103 8.241 8.270 0.123 0.000 0.432 81 P HA 0.100 nan 4.420 nan 0.000 0.274 81 P C -1.127 176.235 177.300 0.103 0.000 1.237 81 P CA -0.902 62.408 63.100 0.350 0.000 0.793 81 P CB 0.862 32.945 31.700 0.638 0.000 0.977 82 S N 1.610 117.060 115.700 -0.416 0.000 2.423 82 S HA -0.157 nan 4.470 nan 0.000 0.302 82 S C -1.032 173.048 174.600 -0.868 0.000 1.143 82 S CA 0.841 58.473 58.200 -0.948 0.000 1.080 82 S CB -0.845 61.393 63.200 -1.604 0.000 1.081 82 S HN 0.211 8.181 8.310 -0.567 0.000 0.522 83 W N 2.015 123.158 121.300 -0.261 0.000 3.079 83 W HA -0.388 nan 4.660 nan 0.000 0.456 83 W C -1.400 175.180 176.519 0.100 0.000 1.859 83 W CA 0.128 57.384 57.345 -0.147 0.000 0.459 83 W CB -1.446 27.884 29.460 -0.217 0.000 2.859 83 W HN -0.087 7.930 8.180 -0.272 0.000 0.416 84 G N 0.984 109.964 108.800 0.300 0.000 2.684 84 G HA2 0.135 nan 3.960 nan 0.000 0.290 84 G HA3 0.135 nan 3.960 nan 0.000 0.290 84 G C -0.679 174.364 174.900 0.238 0.000 1.425 84 G CA -1.231 44.071 45.100 0.335 0.000 0.822 84 G HN -0.247 8.182 8.290 0.231 0.000 0.482 85 N N 0.593 119.465 118.700 0.285 0.000 2.309 85 N HA -0.333 nan 4.740 nan 0.000 0.182 85 N C 1.760 177.409 175.510 0.232 0.000 1.018 85 N CA 2.738 55.942 53.050 0.258 0.000 0.876 85 N CB 0.036 38.693 38.487 0.283 0.000 0.972 85 N HN 0.535 9.150 8.380 0.393 0.000 0.434 86 E N -1.847 118.485 120.200 0.221 0.000 2.478 86 E HA -0.107 nan 4.350 nan 0.000 0.198 86 E C 0.648 177.352 176.600 0.174 0.000 1.046 86 E CA 1.712 58.218 56.400 0.176 0.000 0.870 86 E CB -0.956 28.832 29.700 0.146 0.000 0.818 86 E HN 0.297 8.780 8.360 0.253 0.029 0.527 87 T N -6.364 108.317 114.554 0.212 0.000 3.129 87 T HA 0.095 nan 4.350 nan 0.000 0.251 87 T C -1.133 173.753 174.700 0.310 0.000 1.117 87 T CA 0.039 62.293 62.100 0.256 0.000 1.034 87 T CB 0.289 69.316 68.868 0.264 0.000 0.968 87 T HN -0.506 7.815 8.240 0.224 0.053 0.526 88 T N 0.270 114.968 114.554 0.241 0.000 2.923 88 T HA 0.237 nan 4.350 nan 0.000 0.311 88 T C -1.175 173.647 174.700 0.202 0.000 1.183 88 T CA -0.806 61.376 62.100 0.136 0.000 1.020 88 T CB 2.453 71.236 68.868 -0.140 0.000 1.165 88 T HN -0.777 7.562 8.240 0.241 0.045 0.482 89 E N 2.455 122.802 120.200 0.246 0.000 2.274 89 E HA -0.067 nan 4.350 nan 0.000 0.194 89 E C 0.794 177.560 176.600 0.276 0.000 0.996 89 E CA 1.182 57.742 56.400 0.267 0.000 0.840 89 E CB 0.470 30.339 29.700 0.281 0.000 0.772 89 E HN -0.052 8.789 8.360 0.276 -0.315 0.491 90 L N -0.453 120.914 121.223 0.239 0.000 2.436 90 L HA -0.049 nan 4.340 nan 0.000 0.265 90 L C -0.296 176.707 176.870 0.222 0.000 1.168 90 L CA 0.257 55.225 54.840 0.213 0.000 0.815 90 L CB 0.506 42.665 42.059 0.166 0.000 1.109 90 L HN -0.985 7.357 8.230 0.243 0.033 0.462 91 R N -0.292 120.226 120.500 0.030 0.000 2.807 91 R HA 0.286 nan 4.340 nan 0.000 0.276 91 R C -1.757 174.212 176.300 -0.551 0.000 0.979 91 R CA -1.385 54.496 56.100 -0.365 0.000 0.928 91 R CB 3.405 33.122 30.300 -0.972 0.000 1.191 91 R HN 0.077 8.719 8.270 0.116 -0.303 0.471 92 T N -0.932 113.250 114.554 -0.619 0.000 2.816 92 T HA 0.325 nan 4.350 nan 0.000 0.299 92 T C -1.225 173.385 174.700 -0.149 0.000 1.230 92 T CA -1.455 60.405 62.100 -0.400 0.000 1.007 92 T CB 2.090 70.463 68.868 -0.824 0.000 1.289 92 T HN -0.442 7.471 8.240 -0.546 0.000 0.508 93 V N 2.130 122.065 119.914 0.036 0.000 2.719 93 V HA 0.034 nan 4.120 nan 0.000 0.252 93 V C -1.266 174.840 176.094 0.021 0.000 1.065 93 V CA 1.131 63.491 62.300 0.100 0.000 1.086 93 V CB 0.588 32.466 31.823 0.092 0.000 0.700 93 V HN 0.352 8.829 8.190 -0.005 -0.290 0.467 94 D N -4.271 116.074 120.400 -0.091 0.000 2.614 94 D HA 0.130 nan 4.640 nan 0.000 0.203 94 D C -0.264 175.975 176.300 -0.103 0.000 1.312 94 D CA -0.389 53.618 54.000 0.011 0.000 0.889 94 D CB 1.342 42.201 40.800 0.099 0.000 1.615 94 D HN -0.780 7.430 8.370 -0.216 0.030 0.567 95 W N 3.478 124.774 121.300 -0.007 0.000 2.825 95 W HA -0.123 nan 4.660 nan 0.000 0.243 95 W C 1.039 177.365 176.519 -0.322 0.000 1.293 95 W CA 1.191 58.418 57.345 -0.196 0.000 1.403 95 W CB 0.537 29.788 29.460 -0.349 0.000 1.134 95 W HN 0.744 8.920 8.180 0.170 0.106 0.666 96 F N -1.910 118.104 119.950 0.107 0.000 2.693 96 F HA -0.069 nan 4.527 nan 0.000 0.303 96 F C 0.578 176.339 175.800 -0.066 0.000 1.097 96 F CA 1.130 59.106 58.000 -0.039 0.000 1.330 96 F CB -1.046 37.830 39.000 -0.207 0.000 1.067 96 F HN 0.046 8.773 8.300 0.309 -0.241 0.565 97 K N -0.136 120.322 120.400 0.096 0.000 2.097 97 K HA -0.325 nan 4.320 nan 0.000 0.205 97 K C 0.330 176.950 176.600 0.034 0.000 1.050 97 K CA 2.506 58.814 56.287 0.036 0.000 0.938 97 K CB 0.015 32.520 32.500 0.009 0.000 0.718 97 K HN -0.726 7.496 8.250 0.076 0.073 0.442 98 H N -0.617 118.445 119.070 -0.012 0.000 3.001 98 H HA -0.130 nan 4.556 nan 0.000 0.334 98 H C -0.471 174.892 175.328 0.058 0.000 1.034 98 H CA 0.722 56.780 56.048 0.016 0.000 1.420 98 H CB 0.369 30.148 29.762 0.029 0.000 1.405 98 H HN -0.240 8.144 8.280 0.174 0.000 0.593 99 R N 5.259 125.528 120.500 -0.385 0.000 2.621 99 R HA 0.102 nan 4.340 nan 0.000 0.292 99 R C -1.312 174.815 176.300 -0.289 0.000 0.969 99 R CA -2.392 53.582 56.100 -0.210 0.000 0.887 99 R CB 2.654 32.921 30.300 -0.054 0.000 1.180 99 R HN -0.146 8.290 8.270 -0.170 -0.268 0.450 100 D N 4.497 124.819 120.400 -0.129 0.000 2.346 100 D HA 0.122 nan 4.640 nan 0.000 0.260 100 D C -1.035 175.285 176.300 0.034 0.000 1.252 100 D CA -2.256 51.724 54.000 -0.033 0.000 0.895 100 D CB 1.087 41.822 40.800 -0.109 0.000 1.097 100 D HN 0.117 8.565 8.370 0.130 0.000 0.489 101 P HA -0.163 nan 4.420 nan 0.000 0.266 101 P C -1.096 176.198 177.300 -0.009 0.000 1.193 101 P CA 0.641 63.824 63.100 0.138 0.000 0.770 101 P CB 0.544 32.335 31.700 0.152 0.000 0.836 102 L N -4.931 116.230 121.223 -0.103 0.000 4.029 102 L HA -0.369 nan 4.340 nan 0.000 0.394 102 L C -0.351 176.410 176.870 -0.182 0.000 0.733 102 L CA 1.106 55.884 54.840 -0.104 0.000 2.638 102 L CB -1.577 40.476 42.059 -0.010 0.000 1.037 102 L HN 0.130 8.273 8.230 -0.143 0.000 0.655 103 R N -4.614 115.664 120.500 -0.371 0.000 3.188 103 R HA -0.442 nan 4.340 nan 0.000 0.247 103 R C -0.946 175.154 176.300 -0.334 0.000 0.918 103 R CA 0.751 56.403 56.100 -0.746 0.000 0.629 103 R CB -2.420 27.648 30.300 -0.386 0.000 1.087 103 R HN -0.207 7.643 8.270 -0.328 0.222 0.462 104 R N 0.056 120.467 120.500 -0.149 0.000 2.221 104 R HA 0.099 nan 4.340 nan 0.000 0.327 104 R C -0.455 176.207 176.300 0.603 0.000 1.033 104 R CA -0.241 55.998 56.100 0.232 0.000 0.887 104 R CB 0.749 31.216 30.300 0.278 0.000 1.057 104 R HN -0.592 7.744 8.270 -0.252 -0.218 0.455 105 W N 1.687 123.239 121.300 0.421 0.000 1.770 105 W HA 0.305 nan 4.660 nan 0.000 0.299 105 W C -0.788 175.988 176.519 0.428 0.000 0.803 105 W CA -2.343 55.247 57.345 0.409 0.000 2.429 105 W CB -0.243 29.400 29.460 0.305 0.000 2.381 105 W HN 0.299 8.658 8.180 0.298 0.000 0.496 106 H N 1.940 121.287 119.070 0.462 0.000 4.988 106 H HA -0.631 nan 4.556 nan 0.000 0.062 106 H C -0.773 174.479 175.328 -0.126 0.000 0.573 106 H CA 3.647 59.837 56.048 0.237 0.000 0.989 106 H CB -1.061 28.855 29.762 0.257 0.000 0.461 106 H HN -0.085 8.644 8.280 0.750 0.000 0.781 107 A N -1.834 120.761 122.820 -0.375 0.000 1.855 107 A HA -0.086 nan 4.320 nan 0.000 0.215 107 A C -0.969 176.318 177.584 -0.496 0.000 1.191 107 A CA 4.566 56.300 52.037 -0.505 0.000 0.613 107 A CB -1.998 16.492 19.000 -0.850 0.000 0.829 107 A HN -0.087 7.678 8.150 -0.573 0.041 0.442 108 P HA -0.236 nan 4.420 nan 0.000 0.216 108 P C 0.586 177.733 177.300 -0.255 0.000 1.150 108 P CA 2.689 65.593 63.100 -0.327 0.000 0.837 108 P CB -0.629 30.913 31.700 -0.264 0.000 0.786 109 Y N -1.069 118.980 120.300 -0.419 0.000 2.163 109 Y HA -0.292 nan 4.550 nan 0.000 0.288 109 Y C 1.229 176.847 175.900 -0.470 0.000 1.136 109 Y CA 3.351 61.134 58.100 -0.528 0.000 1.147 109 Y CB -0.101 37.765 38.460 -0.991 0.000 0.987 109 Y HN -0.412 7.696 8.280 -0.228 0.035 0.509 110 V N -5.339 114.288 119.914 -0.478 0.000 2.951 110 V HA -0.223 nan 4.120 nan 0.000 0.255 110 V C 1.600 177.529 176.094 -0.275 0.000 1.088 110 V CA 2.129 64.174 62.300 -0.425 0.000 1.109 110 V CB -1.184 30.463 31.823 -0.294 0.000 0.724 110 V HN 0.001 7.957 8.190 -0.390 0.000 0.471 111 K N 1.507 121.766 120.400 -0.234 0.000 2.009 111 K HA -0.430 nan 4.320 nan 0.000 0.210 111 K C 1.692 178.201 176.600 -0.153 0.000 1.049 111 K CA 4.051 60.243 56.287 -0.159 0.000 0.929 111 K CB -0.286 32.124 32.500 -0.149 0.000 0.714 111 K HN -0.062 8.035 8.250 -0.256 0.000 0.440 112 D N -1.193 119.084 120.400 -0.205 0.000 2.117 112 D HA -0.226 nan 4.640 nan 0.000 0.197 112 D C 2.283 178.488 176.300 -0.158 0.000 0.987 112 D CA 3.322 57.222 54.000 -0.166 0.000 0.829 112 D CB -0.425 40.263 40.800 -0.186 0.000 0.961 112 D HN -0.240 7.981 8.370 -0.249 0.000 0.460 113 K N -0.351 119.878 120.400 -0.286 0.000 2.148 113 K HA -0.261 nan 4.320 nan 0.000 0.204 113 K C 1.952 178.519 176.600 -0.055 0.000 1.050 113 K CA 2.788 58.939 56.287 -0.227 0.000 0.942 113 K CB 0.038 32.268 32.500 -0.450 0.000 0.724 113 K HN -0.590 7.403 8.250 -0.429 0.000 0.446 114 A N -0.954 121.836 122.820 -0.050 0.000 1.902 114 A HA -0.263 nan 4.320 nan 0.000 0.217 114 A C 2.043 179.699 177.584 0.120 0.000 1.181 114 A CA 3.203 55.282 52.037 0.070 0.000 0.623 114 A CB -0.966 18.053 19.000 0.032 0.000 0.818 114 A HN -0.160 7.907 8.150 -0.127 0.007 0.443 115 E N -1.123 119.111 120.200 0.058 0.000 2.085 115 E HA -0.462 nan 4.350 nan 0.000 0.194 115 E C 2.651 179.340 176.600 0.148 0.000 0.994 115 E CA 3.457 59.901 56.400 0.073 0.000 0.801 115 E CB -0.182 29.530 29.700 0.020 0.000 0.743 115 E HN -0.392 7.970 8.360 0.004 0.000 0.453 116 E N -0.058 120.230 120.200 0.147 0.000 2.106 116 E HA -0.301 nan 4.350 nan 0.000 0.192 116 E C 1.988 178.776 176.600 0.313 0.000 0.984 116 E CA 2.809 59.332 56.400 0.206 0.000 0.806 116 E CB -0.305 29.491 29.700 0.160 0.000 0.750 116 E HN -0.388 7.953 8.360 0.086 0.070 0.458 117 W N 0.202 121.540 121.300 0.064 0.000 2.355 117 W HA -0.404 nan 4.660 nan 0.000 0.309 117 W C 1.752 178.324 176.519 0.088 0.000 1.206 117 W CA 2.574 59.959 57.345 0.067 0.000 1.284 117 W CB 0.570 30.047 29.460 0.028 0.000 1.145 117 W HN 0.222 8.537 8.180 0.350 0.075 0.502 118 R N -3.631 116.927 120.500 0.097 0.000 2.115 118 R HA -0.373 nan 4.340 nan 0.000 0.226 118 R C 2.356 178.685 176.300 0.048 0.000 1.100 118 R CA 3.557 59.619 56.100 -0.063 0.000 0.980 118 R CB -0.160 30.148 30.300 0.014 0.000 0.875 118 R HN -0.228 8.174 8.270 0.221 0.000 0.445 119 Y N 1.087 121.409 120.300 0.036 0.000 2.242 119 Y HA -0.267 nan 4.550 nan 0.000 0.291 119 Y C 1.439 177.428 175.900 0.148 0.000 1.137 119 Y CA 2.098 60.248 58.100 0.082 0.000 1.181 119 Y CB -0.257 38.269 38.460 0.109 0.000 0.989 119 Y HN 0.104 8.553 8.280 0.282 0.000 0.527 120 T N 2.648 117.241 114.554 0.065 0.000 2.665 120 T HA -0.525 nan 4.350 nan 0.000 0.268 120 T C 1.564 176.177 174.700 -0.145 0.000 1.035 120 T CA 5.518 67.662 62.100 0.073 0.000 1.151 120 T CB -0.871 68.203 68.868 0.344 0.000 0.862 120 T HN 0.187 8.547 8.240 0.200 0.000 0.438 121 D N 1.134 121.384 120.400 -0.251 0.000 2.123 121 D HA -0.290 nan 4.640 nan 0.000 0.196 121 D C 2.042 178.213 176.300 -0.215 0.000 0.992 121 D CA 3.591 57.403 54.000 -0.314 0.000 0.833 121 D CB 0.166 40.705 40.800 -0.436 0.000 0.954 121 D HN -0.329 7.880 8.370 -0.268 0.000 0.455 122 R N -1.241 119.173 120.500 -0.143 0.000 2.066 122 R HA -0.281 nan 4.340 nan 0.000 0.232 122 R C 2.332 178.542 176.300 -0.151 0.000 1.131 122 R CA 3.072 59.124 56.100 -0.080 0.000 0.955 122 R CB -0.039 30.300 30.300 0.065 0.000 0.851 122 R HN -0.718 7.486 8.270 -0.110 0.000 0.432 123 F N 1.891 121.564 119.950 -0.462 0.000 2.091 123 F HA -0.360 nan 4.527 nan 0.000 0.299 123 F C 1.304 176.802 175.800 -0.502 0.000 1.103 123 F CA 3.323 60.940 58.000 -0.637 0.000 1.228 123 F CB -0.077 38.130 39.000 -1.322 0.000 0.984 123 F HN 0.099 8.217 8.300 -0.303 0.000 0.477 124 L N -3.238 117.553 121.223 -0.719 0.000 2.131 124 L HA -0.489 nan 4.340 nan 0.000 0.210 124 L C 2.341 179.028 176.870 -0.306 0.000 1.092 124 L CA 3.139 57.493 54.840 -0.810 0.000 0.759 124 L CB -0.692 40.945 42.059 -0.703 0.000 0.903 124 L HN 0.337 8.295 8.230 -0.454 0.000 0.435 125 Q N -1.598 118.080 119.800 -0.205 0.000 2.187 125 Q HA -0.240 nan 4.340 nan 0.000 0.199 125 Q C 3.081 179.029 176.000 -0.086 0.000 0.957 125 Q CA 2.981 58.739 55.803 -0.075 0.000 0.857 125 Q CB -0.225 28.470 28.738 -0.073 0.000 0.929 125 Q HN -0.490 7.610 8.270 -0.249 0.021 0.453 126 G N 0.145 108.849 108.800 -0.160 0.000 2.404 126 G HA2 -0.297 nan 3.960 nan 0.000 0.215 126 G HA3 -0.297 nan 3.960 nan 0.000 0.215 126 G C 0.541 175.351 174.900 -0.149 0.000 1.174 126 G CA 1.805 46.822 45.100 -0.137 0.000 0.780 126 G HN 0.046 8.209 8.290 -0.213 0.000 0.537 127 Y N 3.123 123.167 120.300 -0.426 0.000 2.145 127 Y HA -0.387 nan 4.550 nan 0.000 0.286 127 Y C 1.676 177.508 175.900 -0.112 0.000 1.145 127 Y CA 3.218 61.105 58.100 -0.355 0.000 1.148 127 Y CB 0.394 38.450 38.460 -0.672 0.000 0.981 127 Y HN 0.095 8.119 8.280 -0.428 0.000 0.507 128 S N -1.184 114.650 115.700 0.224 0.000 2.368 128 S HA -0.382 nan 4.470 nan 0.000 0.224 128 S C 1.480 176.059 174.600 -0.035 0.000 1.029 128 S CA 2.931 61.194 58.200 0.105 0.000 0.988 128 S CB -0.148 63.127 63.200 0.125 0.000 0.838 128 S HN -0.034 8.437 8.310 0.267 0.000 0.462 129 A N 1.644 124.441 122.820 -0.040 0.000 1.969 129 A HA -0.156 nan 4.320 nan 0.000 0.218 129 A C 1.436 178.969 177.584 -0.086 0.000 1.169 129 A CA 2.020 54.022 52.037 -0.059 0.000 0.635 129 A CB 0.101 19.072 19.000 -0.049 0.000 0.810 129 A HN -0.581 7.558 8.150 -0.019 0.000 0.445 130 D N -3.051 117.277 120.400 -0.120 0.000 2.224 130 D HA -0.105 nan 4.640 nan 0.000 0.205 130 D C 0.667 176.864 176.300 -0.172 0.000 0.965 130 D CA 0.970 54.885 54.000 -0.142 0.000 0.852 130 D CB 1.188 41.884 40.800 -0.173 0.000 0.947 130 D HN -0.109 8.186 8.370 -0.125 0.000 0.494 131 G N -2.426 106.248 108.800 -0.209 0.000 2.149 131 G HA2 -0.470 nan 3.960 nan 0.000 0.235 131 G HA3 -0.470 nan 3.960 nan 0.000 0.235 131 G C 1.001 175.735 174.900 -0.277 0.000 1.018 131 G CA 0.549 45.532 45.100 -0.195 0.000 0.728 131 G HN -0.404 7.628 8.290 -0.209 0.132 0.508 132 Q N -0.115 119.371 119.800 -0.523 0.000 2.439 132 Q HA -0.344 nan 4.340 nan 0.000 0.211 132 Q C 2.016 177.796 176.000 -0.367 0.000 0.978 132 Q CA 2.568 58.036 55.803 -0.557 0.000 0.897 132 Q CB -0.312 27.874 28.738 -0.920 0.000 0.956 132 Q HN -0.574 7.292 8.270 -0.673 0.000 0.483 133 I N -2.776 117.648 120.570 -0.245 0.000 2.454 133 I HA -0.394 nan 4.170 nan 0.000 0.254 133 I C 1.578 177.704 176.117 0.014 0.000 1.156 133 I CA 2.675 63.995 61.300 0.035 0.000 1.433 133 I CB -1.021 37.024 38.000 0.075 0.000 1.082 133 I HN -0.188 7.790 8.210 -0.332 0.033 0.432 134 R N 0.678 121.154 120.500 -0.039 0.000 2.170 134 R HA -0.355 nan 4.340 nan 0.000 0.242 134 R C 1.498 177.802 176.300 0.006 0.000 1.145 134 R CA 2.808 58.898 56.100 -0.017 0.000 0.984 134 R CB -0.476 29.800 30.300 -0.040 0.000 0.869 134 R HN -0.120 8.065 8.270 -0.090 0.031 0.455 135 A N -2.980 119.842 122.820 0.003 0.000 2.275 135 A HA 0.106 nan 4.320 nan 0.000 0.212 135 A C -0.685 176.939 177.584 0.068 0.000 1.201 135 A CA -0.370 51.681 52.037 0.023 0.000 0.843 135 A CB 0.464 19.465 19.000 0.003 0.000 0.873 135 A HN -0.534 7.575 8.150 -0.023 0.028 0.492 136 M N 0.045 119.709 119.600 0.106 0.000 2.216 136 M HA -0.085 nan 4.480 nan 0.000 0.356 136 M C -1.194 175.218 176.300 0.186 0.000 1.205 136 M CA -0.080 55.323 55.300 0.170 0.000 1.122 136 M CB 1.453 34.188 32.600 0.225 0.000 1.571 136 M HN -0.419 7.747 8.290 0.092 0.179 0.464 137 N N 6.355 125.199 118.700 0.240 0.000 2.434 137 N HA 0.079 nan 4.740 nan 0.000 0.268 137 N C -0.964 174.711 175.510 0.275 0.000 1.256 137 N CA -0.381 52.834 53.050 0.274 0.000 0.914 137 N CB 1.292 40.032 38.487 0.421 0.000 1.088 137 N HN 0.090 8.621 8.380 0.252 0.000 0.478 138 P HA -0.157 nan 4.420 nan 0.000 0.218 138 P C 1.142 178.551 177.300 0.181 0.000 1.149 138 P CA 2.119 65.329 63.100 0.183 0.000 0.817 138 P CB 0.313 32.096 31.700 0.139 0.000 0.785 139 T N 0.175 114.840 114.554 0.186 0.000 2.812 139 T HA -0.147 nan 4.350 nan 0.000 0.264 139 T C 1.585 176.357 174.700 0.120 0.000 1.042 139 T CA 4.842 67.030 62.100 0.147 0.000 1.140 139 T CB -0.331 68.629 68.868 0.153 0.000 0.870 139 T HN -0.001 8.584 8.240 0.206 -0.221 0.445 140 W N 2.120 123.384 121.300 -0.060 0.000 2.355 140 W HA -0.454 nan 4.660 nan 0.000 0.309 140 W C 0.901 177.451 176.519 0.051 0.000 1.206 140 W CA 3.277 60.520 57.345 -0.170 0.000 1.284 140 W CB 0.241 29.518 29.460 -0.306 0.000 1.145 140 W HN -0.557 8.061 8.180 0.307 -0.254 0.502 141 R N -2.015 118.613 120.500 0.215 0.000 2.096 141 R HA -0.484 nan 4.340 nan 0.000 0.229 141 R C 2.006 178.447 176.300 0.234 0.000 1.134 141 R CA 4.087 60.312 56.100 0.209 0.000 0.917 141 R CB -0.011 30.435 30.300 0.242 0.000 0.832 141 R HN -0.079 8.390 8.270 0.332 0.000 0.430 142 T N -0.763 113.932 114.554 0.236 0.000 3.072 142 T HA -0.087 nan 4.350 nan 0.000 0.266 142 T C 1.071 175.812 174.700 0.069 0.000 1.127 142 T CA 3.060 65.279 62.100 0.199 0.000 1.107 142 T CB -0.607 68.350 68.868 0.149 0.000 0.910 142 T HN -0.171 8.194 8.240 0.209 0.000 0.513 143 S N -0.435 115.289 115.700 0.040 0.000 2.811 143 S HA 0.337 nan 4.470 nan 0.000 0.237 143 S C 1.408 176.036 174.600 0.048 0.000 1.038 143 S CA 2.099 60.320 58.200 0.036 0.000 0.881 143 S CB 1.521 64.767 63.200 0.077 0.000 0.815 143 S HN -0.134 8.176 8.310 0.031 0.019 0.582 144 S N 4.636 120.245 115.700 -0.152 0.000 2.368 144 S HA -0.185 nan 4.470 nan 0.000 0.224 144 S C 1.877 176.393 174.600 -0.139 0.000 1.029 144 S CA 3.996 62.045 58.200 -0.251 0.000 0.988 144 S CB -0.218 62.249 63.200 -1.222 0.000 0.838 144 S HN -0.424 7.719 8.310 -0.278 0.000 0.462 145 C N 2.152 121.297 119.300 -0.258 0.000 2.508 145 C HA -0.254 nan 4.460 nan 0.000 0.280 145 C C 1.578 176.700 174.990 0.221 0.000 1.262 145 C CA 4.653 63.712 59.018 0.068 0.000 1.706 145 C CB -1.556 26.251 27.740 0.112 0.000 2.078 145 C HN 0.419 8.375 8.230 -0.457 0.000 0.480 146 N N -0.865 117.966 118.700 0.218 0.000 2.036 146 N HA -0.382 nan 4.740 nan 0.000 0.195 146 N C 2.220 177.748 175.510 0.029 0.000 1.037 146 N CA 3.740 56.874 53.050 0.139 0.000 0.855 146 N CB 0.152 38.590 38.487 -0.082 0.000 1.033 146 N HN -0.467 8.043 8.380 0.217 0.000 0.423 147 R N -2.117 118.366 120.500 -0.027 0.000 2.087 147 R HA -0.080 nan 4.340 nan 0.000 0.216 147 R C 2.388 178.618 176.300 -0.118 0.000 1.114 147 R CA 2.979 58.977 56.100 -0.169 0.000 1.002 147 R CB 0.767 30.830 30.300 -0.396 0.000 0.903 147 R HN -0.122 8.145 8.270 -0.004 0.000 0.445 148 Y N -1.583 118.872 120.300 0.258 0.000 2.301 148 Y HA -0.157 nan 4.550 nan 0.000 0.295 148 Y C 2.084 178.334 175.900 0.583 0.000 1.119 148 Y CA 2.944 61.334 58.100 0.482 0.000 1.162 148 Y CB 0.465 39.173 38.460 0.414 0.000 1.046 148 Y HN -0.718 7.725 8.280 0.273 0.000 0.538 149 W N 0.497 121.922 121.300 0.210 0.000 2.379 149 W HA -0.368 nan 4.660 nan 0.000 0.307 149 W C 1.959 178.456 176.519 -0.037 0.000 1.200 149 W CA 2.218 59.393 57.345 -0.284 0.000 1.297 149 W CB 0.978 30.164 29.460 -0.456 0.000 1.140 149 W HN 0.467 8.983 8.180 0.561 0.000 0.507 150 G N -3.518 105.308 108.800 0.042 0.000 2.505 150 G HA2 -0.505 nan 3.960 nan 0.000 0.220 150 G HA3 -0.505 nan 3.960 nan 0.000 0.220 150 G C 1.196 176.066 174.900 -0.051 0.000 1.145 150 G CA 2.104 47.165 45.100 -0.065 0.000 0.761 150 G HN 0.139 8.551 8.290 0.203 0.000 0.571 151 A N 1.555 124.428 122.820 0.088 0.000 1.969 151 A HA -0.101 nan 4.320 nan 0.000 0.218 151 A C 1.510 179.018 177.584 -0.127 0.000 1.169 151 A CA 2.086 54.199 52.037 0.127 0.000 0.635 151 A CB -0.672 18.467 19.000 0.232 0.000 0.810 151 A HN -0.258 7.811 8.150 0.160 0.177 0.445 152 F N -0.102 119.616 119.950 -0.387 0.000 2.307 152 F HA -0.295 nan 4.527 nan 0.000 0.301 152 F C 0.727 176.159 175.800 -0.613 0.000 1.076 152 F CA 1.382 59.086 58.000 -0.493 0.000 1.383 152 F CB 0.122 38.879 39.000 -0.406 0.000 1.055 152 F HN -0.556 7.672 8.300 0.053 0.103 0.526 153 L N -0.529 120.281 121.223 -0.688 0.000 2.034 153 L HA -0.603 nan 4.340 nan 0.000 0.217 153 L C 1.249 177.532 176.870 -0.979 0.000 1.077 153 L CA 3.295 57.622 54.840 -0.855 0.000 0.769 153 L CB -0.398 41.125 42.059 -0.895 0.000 0.890 153 L HN -0.649 7.218 8.230 -0.547 0.034 0.435 154 F N -4.655 114.728 119.950 -0.944 0.000 2.293 154 F HA -0.345 nan 4.527 nan 0.000 0.300 154 F C 2.047 177.181 175.800 -1.111 0.000 1.086 154 F CA 4.072 61.403 58.000 -1.115 0.000 1.375 154 F CB -0.800 37.045 39.000 -1.926 0.000 1.045 154 F HN -0.407 7.385 8.300 -0.817 0.018 0.516 155 N N -0.069 117.924 118.700 -1.179 0.000 2.080 155 N HA -0.308 nan 4.740 nan 0.000 0.189 155 N C 1.884 177.117 175.510 -0.462 0.000 1.036 155 N CA 3.673 56.362 53.050 -0.600 0.000 0.846 155 N CB 0.025 38.213 38.487 -0.499 0.000 1.015 155 N HN -0.269 7.193 8.380 -1.303 0.135 0.423 156 E N -0.259 119.550 120.200 -0.650 0.000 2.110 156 E HA -0.330 nan 4.350 nan 0.000 0.193 156 E C 2.229 178.706 176.600 -0.204 0.000 0.988 156 E CA 2.629 58.800 56.400 -0.382 0.000 0.804 156 E CB -0.523 28.935 29.700 -0.404 0.000 0.745 156 E HN -0.390 7.418 8.360 -0.921 0.000 0.458 157 Y N 0.882 120.954 120.300 -0.379 0.000 2.181 157 Y HA -0.384 nan 4.550 nan 0.000 0.288 157 Y C 1.838 177.598 175.900 -0.234 0.000 1.146 157 Y CA 3.294 61.243 58.100 -0.252 0.000 1.164 157 Y CB -0.069 38.183 38.460 -0.346 0.000 0.982 157 Y HN 0.360 8.462 8.280 -0.297 0.000 0.515 158 G N -1.447 107.194 108.800 -0.265 0.000 2.408 158 G HA2 -0.361 nan 3.960 nan 0.000 0.217 158 G HA3 -0.361 nan 3.960 nan 0.000 0.217 158 G C 0.945 175.590 174.900 -0.424 0.000 1.150 158 G CA 2.085 46.951 45.100 -0.392 0.000 0.776 158 G HN 0.136 8.352 8.290 -0.123 0.000 0.542 159 L N 1.744 122.842 121.223 -0.207 0.000 2.109 159 L HA -0.127 nan 4.340 nan 0.000 0.207 159 L C 1.604 178.451 176.870 -0.038 0.000 1.086 159 L CA 1.667 56.441 54.840 -0.110 0.000 0.760 159 L CB -0.697 41.359 42.059 -0.005 0.000 0.910 159 L HN -0.293 7.843 8.230 -0.156 0.000 0.437 160 F N 0.893 120.699 119.950 -0.241 0.000 2.046 160 F HA -0.554 nan 4.527 nan 0.000 0.297 160 F C 1.793 177.400 175.800 -0.322 0.000 1.123 160 F CA 3.851 61.693 58.000 -0.264 0.000 1.199 160 F CB -0.428 38.355 39.000 -0.361 0.000 0.972 160 F HN 0.444 8.723 8.300 -0.034 0.000 0.474 161 N N -0.107 117.825 118.700 -1.281 0.000 2.289 161 N HA -0.395 nan 4.740 nan 0.000 0.184 161 N C 2.194 177.055 175.510 -1.081 0.000 1.016 161 N CA 3.553 55.659 53.050 -1.572 0.000 0.872 161 N CB -0.156 37.002 38.487 -2.216 0.000 0.973 161 N HN -0.056 7.722 8.380 -1.004 0.000 0.433 162 A N -1.488 120.875 122.820 -0.761 0.000 2.178 162 A HA -0.198 nan 4.320 nan 0.000 0.218 162 A C 0.897 178.307 177.584 -0.291 0.000 1.157 162 A CA 2.062 53.881 52.037 -0.363 0.000 0.689 162 A CB -0.526 18.304 19.000 -0.283 0.000 0.787 162 A HN -0.162 7.519 8.150 -0.768 0.008 0.465 163 H N -3.392 115.485 119.070 -0.322 0.000 2.548 163 H HA 0.080 nan 4.556 nan 0.000 0.265 163 H C 2.042 177.251 175.328 -0.198 0.000 0.969 163 H CA 1.441 57.382 56.048 -0.179 0.000 1.155 163 H CB -0.194 29.493 29.762 -0.125 0.000 1.394 163 H HN -0.272 7.679 8.280 -0.228 0.192 0.570 164 S N 0.586 116.180 115.700 -0.177 0.000 2.356 164 S HA -0.417 nan 4.470 nan 0.000 0.223 164 S C 1.539 176.097 174.600 -0.069 0.000 1.032 164 S CA 4.293 62.411 58.200 -0.137 0.000 1.005 164 S CB -0.530 62.582 63.200 -0.147 0.000 0.867 164 S HN -0.140 7.962 8.310 -0.265 0.049 0.449 165 Q N 3.231 122.998 119.800 -0.054 0.000 2.084 165 Q HA -0.225 nan 4.340 nan 0.000 0.202 165 Q C 2.186 178.167 176.000 -0.032 0.000 0.978 165 Q CA 2.700 58.486 55.803 -0.028 0.000 0.844 165 Q CB -0.465 28.261 28.738 -0.020 0.000 0.898 165 Q HN 0.061 8.293 8.270 -0.064 0.000 0.426 166 G N -2.090 106.706 108.800 -0.006 0.000 2.432 166 G HA2 -0.341 nan 3.960 nan 0.000 0.219 166 G HA3 -0.341 nan 3.960 nan 0.000 0.219 166 G C 0.816 175.613 174.900 -0.171 0.000 1.135 166 G CA 1.389 46.480 45.100 -0.014 0.000 0.767 166 G HN 0.258 8.545 8.290 -0.004 0.000 0.550 167 A N 1.309 124.066 122.820 -0.106 0.000 1.933 167 A HA -0.202 nan 4.320 nan 0.000 0.218 167 A C 1.040 178.549 177.584 -0.124 0.000 1.175 167 A CA 2.812 54.774 52.037 -0.125 0.000 0.628 167 A CB -0.473 18.482 19.000 -0.076 0.000 0.814 167 A HN -0.067 7.954 8.150 -0.060 0.093 0.444 168 R N -2.149 118.296 120.500 -0.092 0.000 2.100 168 R HA -0.085 nan 4.340 nan 0.000 0.220 168 R C 1.991 178.283 176.300 -0.012 0.000 1.091 168 R CA 2.341 58.419 56.100 -0.037 0.000 0.986 168 R CB -0.180 30.104 30.300 -0.026 0.000 0.888 168 R HN -0.396 7.710 8.270 -0.084 0.114 0.444 169 E N -2.130 117.952 120.200 -0.196 0.000 2.400 169 E HA -0.002 nan 4.350 nan 0.000 0.195 169 E C 0.169 176.131 176.600 -1.062 0.000 1.012 169 E CA -0.319 55.857 56.400 -0.374 0.000 0.875 169 E CB 0.082 29.596 29.700 -0.310 0.000 0.859 169 E HN 0.047 8.204 8.360 -0.210 0.077 0.498 170 A N 0.174 122.214 122.820 -1.300 0.000 2.555 170 A HA -0.139 nan 4.320 nan 0.000 0.233 170 A C 0.353 177.088 177.584 -1.415 0.000 1.060 170 A CA 1.042 51.928 52.037 -1.919 0.000 0.759 170 A CB 0.406 18.741 19.000 -1.108 0.000 0.995 170 A HN -0.055 7.608 8.150 -0.812 0.000 0.506 171 L N -0.166 120.242 121.223 -1.358 0.000 2.700 171 L HA 0.156 nan 4.340 nan 0.000 0.234 171 L C -1.202 175.104 176.870 -0.940 0.000 1.156 171 L CA -1.197 52.977 54.840 -1.110 0.000 0.946 171 L CB -0.725 40.563 42.059 -1.286 0.000 1.216 171 L HN 0.536 7.909 8.230 -1.428 0.000 0.493 172 S N -4.420 110.787 115.700 -0.821 0.000 2.595 172 S HA 0.161 nan 4.470 nan 0.000 0.270 172 S C -0.045 174.264 174.600 -0.485 0.000 1.145 172 S CA -1.311 56.432 58.200 -0.762 0.000 0.825 172 S CB 2.159 64.798 63.200 -0.934 0.000 1.107 172 S HN -0.941 6.838 8.310 -0.795 0.054 0.461 173 D N 3.100 123.327 120.400 -0.288 0.000 2.106 173 D HA -0.323 nan 4.640 nan 0.000 0.191 173 D C 1.888 178.073 176.300 -0.191 0.000 0.997 173 D CA 3.108 56.988 54.000 -0.200 0.000 0.834 173 D CB -1.131 39.613 40.800 -0.094 0.000 0.956 173 D HN 0.476 8.738 8.370 -0.180 0.000 0.448 174 V N -6.634 113.204 119.914 -0.127 0.000 2.490 174 V HA -0.163 nan 4.120 nan 0.000 0.250 174 V C 2.068 178.209 176.094 0.078 0.000 1.061 174 V CA 3.111 65.391 62.300 -0.034 0.000 1.064 174 V CB -1.251 30.570 31.823 -0.002 0.000 0.670 174 V HN 0.111 8.239 8.190 -0.104 0.000 0.461 175 T N -1.074 113.472 114.554 -0.014 0.000 2.809 175 T HA -0.245 nan 4.350 nan 0.000 0.260 175 T C 1.438 175.976 174.700 -0.270 0.000 1.039 175 T CA 3.437 65.483 62.100 -0.090 0.000 1.141 175 T CB -0.298 68.550 68.868 -0.033 0.000 0.869 175 T HN -0.665 7.491 8.240 -0.112 0.017 0.437 176 R N 2.502 122.801 120.500 -0.335 0.000 2.081 176 R HA -0.325 nan 4.340 nan 0.000 0.235 176 R C 1.822 177.871 176.300 -0.420 0.000 1.131 176 R CA 3.471 59.344 56.100 -0.379 0.000 0.960 176 R CB -0.085 29.988 30.300 -0.379 0.000 0.856 176 R HN -0.215 7.848 8.270 -0.344 0.000 0.436 177 V N -0.718 118.940 119.914 -0.425 0.000 2.427 177 V HA -0.346 nan 4.120 nan 0.000 0.248 177 V C 2.270 177.843 176.094 -0.869 0.000 1.051 177 V CA 4.203 66.104 62.300 -0.665 0.000 1.048 177 V CB -0.942 30.590 31.823 -0.484 0.000 0.666 177 V HN 0.453 8.446 8.190 -0.329 0.000 0.456 178 S N 0.398 115.750 115.700 -0.580 0.000 2.355 178 S HA -0.253 nan 4.470 nan 0.000 0.222 178 S C 2.068 175.845 174.600 -1.372 0.000 1.031 178 S CA 3.776 61.538 58.200 -0.729 0.000 0.993 178 S CB -0.447 62.519 63.200 -0.390 0.000 0.859 178 S HN -0.764 7.317 8.310 -0.381 0.000 0.453 179 L N 0.641 121.182 121.223 -1.138 0.000 2.043 179 L HA -0.334 nan 4.340 nan 0.000 0.212 179 L C 2.165 178.831 176.870 -0.341 0.000 1.075 179 L CA 3.157 57.543 54.840 -0.757 0.000 0.752 179 L CB -1.013 40.856 42.059 -0.317 0.000 0.891 179 L HN 0.342 8.075 8.230 -0.827 0.000 0.432 180 A N -0.653 121.941 122.820 -0.377 0.000 1.898 180 A HA -0.250 nan 4.320 nan 0.000 0.216 180 A C 2.282 179.842 177.584 -0.039 0.000 1.181 180 A CA 3.205 55.121 52.037 -0.202 0.000 0.620 180 A CB -0.726 18.100 19.000 -0.290 0.000 0.819 180 A HN -0.025 7.818 8.150 -0.500 0.007 0.442 181 F N -2.797 116.935 119.950 -0.362 0.000 2.234 181 F HA -0.132 nan 4.527 nan 0.000 0.299 181 F C 2.058 177.862 175.800 0.006 0.000 1.087 181 F CA 0.824 58.610 58.000 -0.357 0.000 1.340 181 F CB -1.099 37.547 39.000 -0.589 0.000 1.031 181 F HN -0.513 7.503 8.300 -0.474 0.000 0.500 182 W N -1.904 119.450 121.300 0.089 0.000 2.402 182 W HA -0.110 nan 4.660 nan 0.000 0.286 182 W C 2.613 179.063 176.519 -0.115 0.000 1.221 182 W CA 1.183 58.538 57.345 0.017 0.000 1.257 182 W CB -1.356 28.110 29.460 0.009 0.000 1.120 182 W HN 0.420 8.393 8.180 -0.216 0.078 0.551 183 G N -1.197 107.514 108.800 -0.149 0.000 2.411 183 G HA2 -0.273 nan 3.960 nan 0.000 0.213 183 G HA3 -0.273 nan 3.960 nan 0.000 0.213 183 G C 0.772 175.784 174.900 0.186 0.000 1.166 183 G CA 1.359 46.251 45.100 -0.348 0.000 0.802 183 G HN -0.442 7.697 8.290 -0.060 0.115 0.533 184 F N 2.342 122.333 119.950 0.069 0.000 2.171 184 F HA -0.270 nan 4.527 nan 0.000 0.300 184 F C 1.251 177.046 175.800 -0.008 0.000 1.090 184 F CA 2.411 60.441 58.000 0.049 0.000 1.293 184 F CB 0.284 39.351 39.000 0.112 0.000 1.013 184 F HN 0.152 8.652 8.300 0.334 0.000 0.486 185 D N -1.511 118.949 120.400 0.100 0.000 2.144 185 D HA -0.265 nan 4.640 nan 0.000 0.199 185 D C 2.406 178.727 176.300 0.036 0.000 0.984 185 D CA 3.631 57.608 54.000 -0.038 0.000 0.834 185 D CB -0.678 40.108 40.800 -0.023 0.000 0.955 185 D HN -0.430 8.076 8.370 0.227 0.000 0.465 186 K N -0.851 119.589 120.400 0.066 0.000 2.097 186 K HA -0.203 nan 4.320 nan 0.000 0.205 186 K C 2.504 179.035 176.600 -0.116 0.000 1.050 186 K CA 2.220 58.531 56.287 0.040 0.000 0.938 186 K CB -0.394 32.164 32.500 0.097 0.000 0.718 186 K HN -0.862 7.449 8.250 0.100 0.000 0.442 187 I N 0.117 120.504 120.570 -0.305 0.000 2.546 187 I HA -0.330 nan 4.170 nan 0.000 0.255 187 I C 1.079 176.922 176.117 -0.456 0.000 1.163 187 I CA 1.212 62.166 61.300 -0.576 0.000 1.457 187 I CB -0.160 37.101 38.000 -1.232 0.000 1.092 187 I HN -0.382 7.682 8.210 -0.244 0.000 0.434 188 D N 1.105 121.262 120.400 -0.406 0.000 2.084 188 D HA -0.256 nan 4.640 nan 0.000 0.194 188 D C 2.529 178.733 176.300 -0.159 0.000 0.990 188 D CA 3.435 57.245 54.000 -0.316 0.000 0.826 188 D CB -0.245 40.409 40.800 -0.244 0.000 0.971 188 D HN -0.390 7.645 8.370 -0.405 0.092 0.453 189 I N -0.797 119.742 120.570 -0.051 0.000 2.151 189 I HA -0.499 nan 4.170 nan 0.000 0.243 189 I C 2.036 178.039 176.117 -0.191 0.000 1.080 189 I CA 2.371 63.646 61.300 -0.041 0.000 1.339 189 I CB -1.433 36.581 38.000 0.024 0.000 1.039 189 I HN -0.111 8.097 8.210 -0.003 0.000 0.409 190 A N -1.637 121.023 122.820 -0.267 0.000 1.940 190 A HA -0.427 nan 4.320 nan 0.000 0.219 190 A C 2.397 179.753 177.584 -0.381 0.000 1.176 190 A CA 3.280 55.090 52.037 -0.378 0.000 0.631 190 A CB -0.927 17.851 19.000 -0.369 0.000 0.814 190 A HN -0.161 7.849 8.150 -0.234 0.000 0.446 191 Q N -2.146 117.455 119.800 -0.332 0.000 2.172 191 Q HA -0.243 nan 4.340 nan 0.000 0.200 191 Q C 2.691 178.527 176.000 -0.273 0.000 0.964 191 Q CA 2.804 58.419 55.803 -0.313 0.000 0.855 191 Q CB -0.009 28.533 28.738 -0.326 0.000 0.918 191 Q HN -0.161 7.813 8.270 -0.320 0.103 0.444 192 M N 0.049 119.505 119.600 -0.239 0.000 2.254 192 M HA -0.207 nan 4.480 nan 0.000 0.265 192 M C 2.371 178.433 176.300 -0.397 0.000 1.066 192 M CA 1.877 57.015 55.300 -0.270 0.000 1.123 192 M CB -0.714 31.846 32.600 -0.067 0.000 1.388 192 M HN 0.073 8.129 8.290 -0.213 0.106 0.425 193 I N 0.101 120.483 120.570 -0.313 0.000 2.226 193 I HA -0.580 nan 4.170 nan 0.000 0.245 193 I C 1.837 177.782 176.117 -0.286 0.000 1.100 193 I CA 4.260 65.359 61.300 -0.334 0.000 1.374 193 I CB -0.607 37.016 38.000 -0.628 0.000 1.057 193 I HN 0.027 8.054 8.210 -0.304 0.000 0.413 194 Q N -0.494 119.126 119.800 -0.298 0.000 2.119 194 Q HA -0.261 nan 4.340 nan 0.000 0.201 194 Q C 2.298 178.204 176.000 -0.157 0.000 0.972 194 Q CA 2.505 58.180 55.803 -0.213 0.000 0.847 194 Q CB -0.442 28.153 28.738 -0.238 0.000 0.903 194 Q HN -0.671 7.394 8.270 -0.342 0.000 0.433 195 L N 0.305 121.405 121.223 -0.205 0.000 2.042 195 L HA -0.435 nan 4.340 nan 0.000 0.210 195 L C 1.378 178.150 176.870 -0.163 0.000 1.076 195 L CA 3.557 58.307 54.840 -0.149 0.000 0.749 195 L CB -0.208 41.759 42.059 -0.153 0.000 0.893 195 L HN 0.277 8.187 8.230 -0.249 0.170 0.432 196 E N -1.050 118.939 120.200 -0.351 0.000 2.085 196 E HA -0.474 nan 4.350 nan 0.000 0.194 196 E C 2.291 178.911 176.600 0.034 0.000 0.994 196 E CA 3.625 59.915 56.400 -0.183 0.000 0.801 196 E CB -0.288 29.309 29.700 -0.173 0.000 0.743 196 E HN -0.136 7.921 8.360 -0.505 0.000 0.453 197 R N -2.203 118.329 120.500 0.054 0.000 2.092 197 R HA -0.267 nan 4.340 nan 0.000 0.231 197 R C 2.605 178.999 176.300 0.157 0.000 1.119 197 R CA 2.953 59.166 56.100 0.189 0.000 0.970 197 R CB -0.101 30.336 30.300 0.227 0.000 0.864 197 R HN -0.502 7.764 8.270 -0.007 0.000 0.440 198 G N -1.419 107.438 108.800 0.095 0.000 2.421 198 G HA2 -0.201 nan 3.960 nan 0.000 0.217 198 G HA3 -0.201 nan 3.960 nan 0.000 0.217 198 G C 1.000 175.964 174.900 0.106 0.000 1.143 198 G CA 1.437 46.594 45.100 0.095 0.000 0.784 198 G HN 0.017 8.255 8.290 0.048 0.080 0.541 199 F N 3.585 123.503 119.950 -0.054 0.000 2.051 199 F HA -0.273 nan 4.527 nan 0.000 0.296 199 F C 1.033 176.760 175.800 -0.122 0.000 1.122 199 F CA 2.453 60.414 58.000 -0.066 0.000 1.201 199 F CB 0.385 39.354 39.000 -0.052 0.000 0.978 199 F HN -0.132 8.297 8.300 0.215 0.000 0.472 200 L N -1.802 119.307 121.223 -0.190 0.000 2.021 200 L HA -0.613 nan 4.340 nan 0.000 0.215 200 L C 2.012 178.581 176.870 -0.502 0.000 1.074 200 L CA 3.188 57.696 54.840 -0.554 0.000 0.760 200 L CB -0.737 40.669 42.059 -1.087 0.000 0.889 200 L HN -0.071 8.167 8.230 0.013 0.000 0.433 201 A N -3.050 119.660 122.820 -0.183 0.000 1.978 201 A HA -0.307 nan 4.320 nan 0.000 0.220 201 A C 1.461 179.032 177.584 -0.021 0.000 1.170 201 A CA 2.846 54.945 52.037 0.103 0.000 0.636 201 A CB -0.818 18.305 19.000 0.205 0.000 0.810 201 A HN -0.185 7.901 8.150 -0.106 0.000 0.448 202 K N -2.881 117.448 120.400 -0.120 0.000 2.137 202 K HA -0.111 nan 4.320 nan 0.000 0.202 202 K C 1.665 178.143 176.600 -0.204 0.000 1.052 202 K CA 2.023 58.227 56.287 -0.139 0.000 0.961 202 K CB 0.531 32.941 32.500 -0.150 0.000 0.741 202 K HN -0.420 7.605 8.250 -0.152 0.133 0.452 203 I N -7.908 112.460 120.570 -0.338 0.000 3.228 203 I HA 0.055 nan 4.170 nan 0.000 0.279 203 I C 0.188 176.202 176.117 -0.172 0.000 1.221 203 I CA 0.992 62.114 61.300 -0.296 0.000 1.458 203 I CB 1.241 38.971 38.000 -0.450 0.000 1.105 203 I HN -0.511 7.436 8.210 -0.440 0.000 0.445 204 V N 2.707 122.536 119.914 -0.141 0.000 2.313 204 V HA 0.475 nan 4.120 nan 0.000 0.278 204 V C -2.220 173.893 176.094 0.031 0.000 1.017 204 V CA -3.013 59.261 62.300 -0.044 0.000 0.823 204 V CB -0.029 31.771 31.823 -0.038 0.000 1.010 204 V HN 0.036 8.118 8.190 -0.180 0.000 0.443 205 P HA -0.118 nan 4.420 nan 0.000 0.260 205 P C 0.180 177.525 177.300 0.074 0.000 1.172 205 P CA 1.190 64.314 63.100 0.041 0.000 0.760 205 P CB 0.165 31.879 31.700 0.023 0.000 0.773 206 G N 2.797 111.642 108.800 0.075 0.000 2.199 206 G HA2 -0.341 nan 3.960 nan 0.000 0.254 206 G HA3 -0.341 nan 3.960 nan 0.000 0.254 206 G C -0.443 174.520 174.900 0.105 0.000 0.982 206 G CA -0.379 44.763 45.100 0.070 0.000 0.632 206 G HN 0.391 8.720 8.290 0.066 0.000 0.529 207 F N 2.752 122.701 119.950 -0.002 0.000 2.504 207 F HA -0.177 nan 4.527 nan 0.000 0.369 207 F C -1.134 174.665 175.800 -0.002 0.000 1.082 207 F CA 0.735 58.737 58.000 0.002 0.000 1.216 207 F CB 0.797 39.800 39.000 0.005 0.000 1.108 207 F HN -0.503 7.901 8.300 0.270 0.057 0.554 208 D N 7.721 127.984 120.400 -0.228 0.000 2.317 208 D HA 0.065 nan 4.640 nan 0.000 0.234 208 D C -0.278 175.949 176.300 -0.122 0.000 1.112 208 D CA -1.316 52.610 54.000 -0.123 0.000 0.840 208 D CB 1.208 41.920 40.800 -0.146 0.000 1.078 208 D HN 0.150 8.239 8.370 -0.468 0.000 0.486 209 E N 2.683 122.929 120.200 0.077 0.000 2.478 209 E HA -0.168 nan 4.350 nan 0.000 0.198 209 E C 0.674 177.289 176.600 0.025 0.000 1.046 209 E CA 0.396 56.865 56.400 0.116 0.000 0.870 209 E CB -0.130 29.648 29.700 0.130 0.000 0.818 209 E HN 0.267 8.693 8.360 0.110 0.000 0.527 210 S N 0.408 116.100 115.700 -0.013 0.000 2.563 210 S HA -0.106 nan 4.470 nan 0.000 0.284 210 S C 1.016 175.604 174.600 -0.020 0.000 1.331 210 S CA -0.075 58.114 58.200 -0.019 0.000 1.047 210 S CB 1.106 64.290 63.200 -0.027 0.000 0.859 210 S HN -0.489 8.012 8.310 -0.027 -0.207 0.514 211 T N 0.411 114.963 114.554 -0.002 0.000 3.129 211 T HA 0.190 nan 4.350 nan 0.000 0.251 211 T C 1.261 175.983 174.700 0.037 0.000 1.117 211 T CA 0.374 62.496 62.100 0.038 0.000 1.034 211 T CB -0.727 68.189 68.868 0.081 0.000 0.968 211 T HN 0.396 8.634 8.240 -0.004 0.000 0.526 212 A N 1.932 124.750 122.820 -0.003 0.000 1.873 212 A HA -0.310 nan 4.320 nan 0.000 0.218 212 A C 1.198 178.760 177.584 -0.038 0.000 1.193 212 A CA 3.369 55.393 52.037 -0.022 0.000 0.629 212 A CB -0.848 18.134 19.000 -0.031 0.000 0.826 212 A HN -0.243 7.838 8.150 -0.012 0.062 0.447 213 V N -1.241 118.642 119.914 -0.051 0.000 2.244 213 V HA -0.226 nan 4.120 nan 0.000 0.244 213 V C -0.668 175.394 176.094 -0.054 0.000 1.042 213 V CA 5.654 67.913 62.300 -0.068 0.000 1.006 213 V CB -2.489 29.272 31.823 -0.102 0.000 0.641 213 V HN 0.390 8.546 8.190 -0.057 0.000 0.446 214 P HA -0.304 nan 4.420 nan 0.000 0.216 214 P C 1.520 178.823 177.300 0.004 0.000 1.153 214 P CA 2.950 66.082 63.100 0.054 0.000 0.858 214 P CB -0.400 31.387 31.700 0.146 0.000 0.789 215 K N -2.010 118.338 120.400 -0.087 0.000 2.026 215 K HA -0.333 nan 4.320 nan 0.000 0.208 215 K C 1.835 178.303 176.600 -0.219 0.000 1.048 215 K CA 3.291 59.325 56.287 -0.421 0.000 0.929 215 K CB -0.131 32.218 32.500 -0.252 0.000 0.713 215 K HN 0.189 8.446 8.250 0.011 0.000 0.439 216 A N -1.906 120.849 122.820 -0.107 0.000 1.940 216 A HA -0.290 nan 4.320 nan 0.000 0.219 216 A C 2.261 179.822 177.584 -0.039 0.000 1.176 216 A CA 3.167 55.162 52.037 -0.069 0.000 0.631 216 A CB -1.022 17.945 19.000 -0.054 0.000 0.814 216 A HN -0.039 8.058 8.150 -0.088 0.000 0.446 217 E N -0.401 119.791 120.200 -0.014 0.000 2.047 217 E HA -0.239 nan 4.350 nan 0.000 0.191 217 E C 1.859 178.556 176.600 0.160 0.000 0.987 217 E CA 2.445 58.880 56.400 0.058 0.000 0.799 217 E CB -0.269 29.452 29.700 0.035 0.000 0.752 217 E HN -0.534 7.696 8.360 -0.035 0.109 0.449 218 W N -0.474 120.770 121.300 -0.094 0.000 2.355 218 W HA -0.306 nan 4.660 nan 0.000 0.309 218 W C 2.000 178.462 176.519 -0.096 0.000 1.206 218 W CA 3.038 60.313 57.345 -0.117 0.000 1.284 218 W CB 0.665 29.878 29.460 -0.412 0.000 1.145 218 W HN 0.125 8.393 8.180 0.146 0.000 0.502 219 T N -4.939 109.536 114.554 -0.133 0.000 3.014 219 T HA -0.141 nan 4.350 nan 0.000 0.263 219 T C 1.160 175.776 174.700 -0.140 0.000 1.078 219 T CA 2.702 64.688 62.100 -0.189 0.000 1.135 219 T CB -0.459 68.348 68.868 -0.101 0.000 0.895 219 T HN 0.206 8.407 8.240 -0.065 0.000 0.480 220 N N -0.770 117.881 118.700 -0.082 0.000 2.143 220 N HA 0.221 nan 4.740 nan 0.000 0.222 220 N C -0.358 175.138 175.510 -0.024 0.000 1.264 220 N CA -0.002 53.015 53.050 -0.055 0.000 0.897 220 N CB 2.421 40.883 38.487 -0.042 0.000 1.092 220 N HN 0.042 8.282 8.380 -0.061 0.104 0.516 221 G N -0.084 108.719 108.800 0.005 0.000 2.477 221 G HA2 0.192 nan 3.960 nan 0.000 0.304 221 G HA3 0.192 nan 3.960 nan 0.000 0.304 221 G C -1.154 173.771 174.900 0.042 0.000 1.175 221 G CA -1.119 44.010 45.100 0.049 0.000 0.907 221 G HN -0.442 7.850 8.290 0.003 0.000 0.509 222 E N 0.122 120.348 120.200 0.045 0.000 2.318 222 E HA 0.031 nan 4.350 nan 0.000 0.193 222 E C 1.659 178.275 176.600 0.027 0.000 0.998 222 E CA 1.464 57.877 56.400 0.022 0.000 0.859 222 E CB 0.165 29.871 29.700 0.010 0.000 0.812 222 E HN 0.189 8.581 8.360 0.054 0.000 0.492 223 V N 0.111 120.045 119.914 0.034 0.000 2.379 223 V HA -0.232 nan 4.120 nan 0.000 0.245 223 V C 1.004 177.109 176.094 0.018 0.000 1.044 223 V CA 3.703 65.969 62.300 -0.057 0.000 1.036 223 V CB 0.046 31.764 31.823 -0.175 0.000 0.664 223 V HN -0.252 7.942 8.190 0.081 0.045 0.453 224 Y N -6.666 113.777 120.300 0.239 0.000 2.468 224 Y HA 0.086 nan 4.550 nan 0.000 0.268 224 Y C -0.858 174.983 175.900 -0.098 0.000 1.177 224 Y CA -1.109 57.118 58.100 0.212 0.000 1.265 224 Y CB -0.412 38.248 38.460 0.333 0.000 1.103 224 Y HN -0.090 8.339 8.280 0.249 0.000 0.522 225 K N 0.438 120.857 120.400 0.032 0.000 2.230 225 K HA -0.224 nan 4.320 nan 0.000 0.253 225 K C 0.740 177.312 176.600 -0.047 0.000 1.008 225 K CA 1.569 57.810 56.287 -0.077 0.000 0.910 225 K CB 0.487 32.956 32.500 -0.052 0.000 0.994 225 K HN -0.994 7.113 8.250 0.068 0.184 0.495 226 S N 0.417 116.073 115.700 -0.073 0.000 1.794 226 S HA -0.461 nan 4.470 nan 0.000 0.226 226 S C 0.776 175.327 174.600 -0.082 0.000 0.924 226 S CA 2.888 61.057 58.200 -0.052 0.000 1.546 226 S CB -1.094 62.099 63.200 -0.012 0.000 2.033 226 S HN 0.627 8.879 8.310 -0.095 0.000 0.543 227 A N 1.137 123.899 122.820 -0.096 0.000 1.855 227 A HA -0.242 nan 4.320 nan 0.000 0.215 227 A C 1.095 178.629 177.584 -0.084 0.000 1.191 227 A CA 2.908 54.863 52.037 -0.137 0.000 0.613 227 A CB -0.509 18.479 19.000 -0.020 0.000 0.829 227 A HN -0.171 7.913 8.150 -0.026 0.050 0.442 228 R N -1.060 119.244 120.500 -0.327 0.000 2.105 228 R HA -0.309 nan 4.340 nan 0.000 0.239 228 R C 2.209 178.420 176.300 -0.148 0.000 1.135 228 R CA 3.512 59.350 56.100 -0.437 0.000 0.967 228 R CB -0.122 29.539 30.300 -1.066 0.000 0.861 228 R HN -0.078 7.941 8.270 -0.418 0.000 0.442 229 L N -2.874 118.262 121.223 -0.145 0.000 2.156 229 L HA -0.166 nan 4.340 nan 0.000 0.208 229 L C 1.883 178.730 176.870 -0.038 0.000 1.095 229 L CA 2.390 57.184 54.840 -0.077 0.000 0.770 229 L CB -0.920 41.096 42.059 -0.072 0.000 0.914 229 L HN -0.168 7.957 8.230 -0.176 0.000 0.439 230 A N 0.241 123.013 122.820 -0.079 0.000 1.898 230 A HA -0.261 nan 4.320 nan 0.000 0.216 230 A C 2.256 179.691 177.584 -0.248 0.000 1.181 230 A CA 3.377 55.346 52.037 -0.113 0.000 0.620 230 A CB -0.790 18.034 19.000 -0.293 0.000 0.819 230 A HN -0.115 7.897 8.150 -0.100 0.078 0.442 231 V N -0.790 118.983 119.914 -0.236 0.000 2.343 231 V HA -0.542 nan 4.120 nan 0.000 0.247 231 V C 2.246 178.384 176.094 0.074 0.000 1.051 231 V CA 4.821 67.061 62.300 -0.100 0.000 1.036 231 V CB -0.983 30.943 31.823 0.172 0.000 0.654 231 V HN 0.364 8.447 8.190 -0.178 0.000 0.451 232 E N -1.239 119.020 120.200 0.098 0.000 2.110 232 E HA -0.386 nan 4.350 nan 0.000 0.193 232 E C 2.633 179.243 176.600 0.017 0.000 0.988 232 E CA 3.236 59.677 56.400 0.068 0.000 0.804 232 E CB -0.388 29.314 29.700 0.004 0.000 0.745 232 E HN 0.287 8.582 8.360 0.068 0.106 0.458 233 G N -0.439 108.392 108.800 0.053 0.000 2.404 233 G HA2 -0.206 nan 3.960 nan 0.000 0.214 233 G HA3 -0.206 nan 3.960 nan 0.000 0.214 233 G C 1.256 176.207 174.900 0.085 0.000 1.189 233 G CA 1.667 46.862 45.100 0.158 0.000 0.789 233 G HN -0.402 7.907 8.290 0.047 0.009 0.533 234 L N 0.892 122.000 121.223 -0.192 0.000 2.083 234 L HA -0.386 nan 4.340 nan 0.000 0.209 234 L C 0.956 177.715 176.870 -0.185 0.000 1.083 234 L CA 2.522 57.074 54.840 -0.481 0.000 0.752 234 L CB -0.185 41.446 42.059 -0.713 0.000 0.899 234 L HN -0.013 8.095 8.230 -0.204 0.000 0.433 235 W N -2.199 118.940 121.300 -0.269 0.000 2.381 235 W HA -0.370 nan 4.660 nan 0.000 0.323 235 W C 1.459 177.839 176.519 -0.233 0.000 1.194 235 W CA 2.335 59.540 57.345 -0.233 0.000 1.296 235 W CB -0.063 29.293 29.460 -0.174 0.000 1.175 235 W HN -0.162 8.069 8.180 0.084 0.000 0.465 236 Q N -5.010 114.699 119.800 -0.152 0.000 2.319 236 Q HA 0.079 nan 4.340 nan 0.000 0.209 236 Q C 1.456 177.301 176.000 -0.258 0.000 0.884 236 Q CA 0.794 56.389 55.803 -0.346 0.000 0.938 236 Q CB 0.873 29.300 28.738 -0.518 0.000 1.098 236 Q HN -0.549 7.656 8.270 -0.109 0.000 0.517 237 E N -1.074 119.067 120.200 -0.099 0.000 2.481 237 E HA 0.058 nan 4.350 nan 0.000 0.198 237 E C -0.895 175.767 176.600 0.102 0.000 1.027 237 E CA 0.177 56.598 56.400 0.036 0.000 0.900 237 E CB 1.263 31.034 29.700 0.119 0.000 0.993 237 E HN -0.127 8.097 8.360 -0.050 0.106 0.482 238 V N -0.245 119.645 119.914 -0.039 0.000 2.435 238 V HA 0.106 nan 4.120 nan 0.000 0.290 238 V C -0.835 175.172 176.094 -0.145 0.000 1.030 238 V CA -0.545 61.764 62.300 0.015 0.000 0.881 238 V CB 0.929 32.715 31.823 -0.061 0.000 0.983 238 V HN -0.427 7.617 8.190 -0.152 0.055 0.445 239 F N 3.738 123.694 119.950 0.010 0.000 2.706 239 F HA 0.044 nan 4.527 nan 0.000 0.308 239 F C -0.746 175.084 175.800 0.049 0.000 1.095 239 F CA -0.045 57.971 58.000 0.028 0.000 1.244 239 F CB 1.601 40.618 39.000 0.028 0.000 1.063 239 F HN 0.291 8.793 8.300 0.338 0.000 0.582 240 D N 0.328 120.817 120.400 0.149 0.000 2.280 240 D HA 0.040 nan 4.640 nan 0.000 0.243 240 D C 1.206 177.507 176.300 0.002 0.000 1.129 240 D CA -1.081 52.966 54.000 0.077 0.000 0.848 240 D CB 0.548 41.350 40.800 0.004 0.000 1.107 240 D HN -0.668 7.768 8.370 0.110 0.000 0.471 241 W N 5.318 126.608 121.300 -0.017 0.000 2.425 241 W HA -0.255 nan 4.660 nan 0.000 0.277 241 W C 0.304 176.811 176.519 -0.019 0.000 1.231 241 W CA 2.230 59.546 57.345 -0.048 0.000 1.248 241 W CB -0.726 28.704 29.460 -0.050 0.000 1.117 241 W HN -0.091 8.330 8.180 0.401 0.000 0.568 242 N N 0.807 119.199 118.700 -0.513 0.000 2.333 242 N HA -0.127 nan 4.740 nan 0.000 0.178 242 N C 1.370 176.680 175.510 -0.333 0.000 1.018 242 N CA 3.482 56.339 53.050 -0.321 0.000 0.882 242 N CB 0.168 38.488 38.487 -0.280 0.000 0.984 242 N HN -0.434 7.647 8.380 -0.775 -0.167 0.434 243 E N 2.010 121.774 120.200 -0.726 0.000 2.072 243 E HA -0.295 nan 4.350 nan 0.000 0.191 243 E C 2.062 178.290 176.600 -0.620 0.000 0.985 243 E CA 3.385 58.995 56.400 -1.316 0.000 0.801 243 E CB -0.067 28.810 29.700 -1.371 0.000 0.750 243 E HN -0.668 7.427 8.360 -0.552 -0.067 0.452 244 S N 0.427 115.894 115.700 -0.389 0.000 2.348 244 S HA -0.367 nan 4.470 nan 0.000 0.221 244 S C 2.027 176.466 174.600 -0.268 0.000 1.033 244 S CA 3.499 61.501 58.200 -0.331 0.000 1.010 244 S CB -0.117 62.943 63.200 -0.234 0.000 0.891 244 S HN -0.185 7.931 8.310 -0.324 0.000 0.442 245 A N 0.953 123.718 122.820 -0.092 0.000 1.930 245 A HA -0.198 nan 4.320 nan 0.000 0.217 245 A C 1.856 179.460 177.584 0.033 0.000 1.175 245 A CA 2.830 54.944 52.037 0.128 0.000 0.627 245 A CB -0.720 18.567 19.000 0.479 0.000 0.815 245 A HN -0.594 7.532 8.150 -0.039 0.000 0.443 246 F N -0.529 119.188 119.950 -0.389 0.000 2.113 246 F HA -0.334 nan 4.527 nan 0.000 0.297 246 F C 1.608 177.247 175.800 -0.268 0.000 1.103 246 F CA 3.258 60.931 58.000 -0.544 0.000 1.248 246 F CB 0.527 39.163 39.000 -0.607 0.000 0.999 246 F HN 0.255 8.482 8.300 -0.122 0.000 0.475 247 S N 0.212 115.793 115.700 -0.198 0.000 2.428 247 S HA -0.249 nan 4.470 nan 0.000 0.230 247 S C 2.194 176.565 174.600 -0.381 0.000 1.014 247 S CA 4.187 62.192 58.200 -0.325 0.000 0.957 247 S CB -0.071 62.788 63.200 -0.567 0.000 0.784 247 S HN 0.156 8.368 8.310 -0.164 0.000 0.499 248 V N 2.742 122.424 119.914 -0.386 0.000 2.283 248 V HA -0.352 nan 4.120 nan 0.000 0.243 248 V C 1.563 177.452 176.094 -0.340 0.000 1.039 248 V CA 5.228 67.314 62.300 -0.358 0.000 1.016 248 V CB -0.463 31.064 31.823 -0.494 0.000 0.650 248 V HN 0.495 8.460 8.190 -0.376 0.000 0.449 249 H N -2.246 116.723 119.070 -0.168 0.000 2.547 249 H HA 0.141 nan 4.556 nan 0.000 0.272 249 H C 1.178 176.329 175.328 -0.296 0.000 0.971 249 H CA 2.280 58.219 56.048 -0.182 0.000 1.245 249 H CB 0.706 30.317 29.762 -0.250 0.000 1.440 249 H HN -0.127 8.003 8.280 -0.251 0.000 0.540 250 A N -2.351 120.230 122.820 -0.397 0.000 2.382 250 A HA 0.211 nan 4.320 nan 0.000 0.228 250 A C -0.914 176.418 177.584 -0.420 0.000 1.217 250 A CA 1.034 52.708 52.037 -0.605 0.000 0.923 250 A CB 1.338 19.915 19.000 -0.705 0.000 0.979 250 A HN 0.343 8.097 8.150 -0.483 0.106 0.515 251 V N -0.359 119.385 119.914 -0.284 0.000 3.668 251 V HA 0.138 nan 4.120 nan 0.000 0.199 251 V C 0.147 176.179 176.094 -0.103 0.000 1.241 251 V CA 2.489 64.739 62.300 -0.083 0.000 1.308 251 V CB 0.826 32.650 31.823 0.002 0.000 1.411 251 V HN -0.756 7.238 8.190 -0.328 0.000 0.535 252 Y N 1.020 121.227 120.300 -0.154 0.000 2.114 252 Y HA -0.534 nan 4.550 nan 0.000 0.284 252 Y C 1.357 177.276 175.900 0.030 0.000 1.143 252 Y CA 3.962 62.020 58.100 -0.071 0.000 1.135 252 Y CB 0.390 38.778 38.460 -0.119 0.000 0.980 252 Y HN 0.276 8.572 8.280 0.028 0.000 0.499 253 D N -2.189 118.160 120.400 -0.085 0.000 2.317 253 D HA -0.200 nan 4.640 nan 0.000 0.211 253 D C 1.783 178.125 176.300 0.069 0.000 0.966 253 D CA 2.516 56.509 54.000 -0.013 0.000 0.876 253 D CB -0.403 40.503 40.800 0.177 0.000 0.927 253 D HN 0.237 8.622 8.370 0.025 0.000 0.519 254 A N -1.959 120.881 122.820 0.034 0.000 2.014 254 A HA -0.061 nan 4.320 nan 0.000 0.218 254 A C 1.084 178.637 177.584 -0.053 0.000 1.163 254 A CA 2.434 54.511 52.037 0.067 0.000 0.652 254 A CB -0.212 18.664 19.000 -0.205 0.000 0.808 254 A HN -0.680 7.399 8.150 -0.053 0.039 0.449 255 L N -3.878 117.231 121.223 -0.189 0.000 2.453 255 L HA 0.102 nan 4.340 nan 0.000 0.190 255 L C 1.506 178.323 176.870 -0.087 0.000 1.093 255 L CA 2.111 56.838 54.840 -0.189 0.000 0.834 255 L CB 1.113 42.944 42.059 -0.380 0.000 1.090 255 L HN -0.556 7.540 8.230 -0.223 0.000 0.489 256 F N 0.056 119.844 119.950 -0.270 0.000 2.084 256 F HA -0.263 nan 4.527 nan 0.000 0.296 256 F C 1.619 177.331 175.800 -0.147 0.000 1.111 256 F CA 4.181 62.044 58.000 -0.228 0.000 1.224 256 F CB 0.383 39.137 39.000 -0.411 0.000 0.991 256 F HN -0.023 8.206 8.300 -0.119 0.000 0.471 257 G N -2.503 106.192 108.800 -0.175 0.000 2.418 257 G HA2 -0.419 nan 3.960 nan 0.000 0.217 257 G HA3 -0.419 nan 3.960 nan 0.000 0.217 257 G C 1.219 176.014 174.900 -0.175 0.000 1.158 257 G CA 2.233 47.301 45.100 -0.053 0.000 0.771 257 G HN -0.498 7.693 8.290 -0.164 0.000 0.545 258 Q N 1.665 121.322 119.800 -0.238 0.000 2.124 258 Q HA -0.288 nan 4.340 nan 0.000 0.202 258 Q C 2.362 178.243 176.000 -0.198 0.000 0.977 258 Q CA 2.704 58.336 55.803 -0.285 0.000 0.850 258 Q CB -0.397 28.166 28.738 -0.293 0.000 0.901 258 Q HN -0.373 7.770 8.270 -0.212 0.000 0.429 259 F N 1.473 121.262 119.950 -0.267 0.000 2.075 259 F HA -0.427 nan 4.527 nan 0.000 0.297 259 F C 1.752 177.403 175.800 -0.248 0.000 1.113 259 F CA 3.992 61.865 58.000 -0.212 0.000 1.218 259 F CB 0.084 38.952 39.000 -0.219 0.000 0.984 259 F HN -0.303 7.897 8.300 -0.042 0.075 0.472 260 V N -1.570 118.065 119.914 -0.465 0.000 2.287 260 V HA -0.571 nan 4.120 nan 0.000 0.248 260 V C 2.194 178.174 176.094 -0.191 0.000 1.053 260 V CA 4.639 66.612 62.300 -0.544 0.000 1.027 260 V CB -1.019 30.189 31.823 -1.026 0.000 0.646 260 V HN 0.054 7.922 8.190 -0.536 0.000 0.447 261 R N -2.333 118.041 120.500 -0.210 0.000 2.057 261 R HA -0.260 nan 4.340 nan 0.000 0.229 261 R C 2.212 178.476 176.300 -0.061 0.000 1.136 261 R CA 4.023 60.102 56.100 -0.035 0.000 0.952 261 R CB -0.001 30.311 30.300 0.020 0.000 0.848 261 R HN -0.023 8.078 8.270 -0.281 0.000 0.430 262 R N -1.788 118.625 120.500 -0.146 0.000 2.075 262 R HA -0.164 nan 4.340 nan 0.000 0.220 262 R C 2.312 178.495 176.300 -0.195 0.000 1.118 262 R CA 3.196 59.211 56.100 -0.143 0.000 0.986 262 R CB 0.317 30.532 30.300 -0.141 0.000 0.884 262 R HN 0.096 8.251 8.270 -0.192 0.000 0.439 263 E N -2.660 117.329 120.200 -0.351 0.000 2.447 263 E HA -0.072 nan 4.350 nan 0.000 0.195 263 E C 1.345 177.673 176.600 -0.453 0.000 1.028 263 E CA 1.204 57.315 56.400 -0.481 0.000 0.876 263 E CB 0.035 29.255 29.700 -0.800 0.000 0.885 263 E HN -0.232 7.783 8.360 -0.409 0.100 0.500 264 F N 1.708 121.367 119.950 -0.486 0.000 2.515 264 F HA 0.070 nan 4.527 nan 0.000 0.267 264 F C 0.329 175.975 175.800 -0.256 0.000 0.923 264 F CA 3.070 60.870 58.000 -0.332 0.000 1.107 264 F CB 1.430 40.254 39.000 -0.293 0.000 1.175 264 F HN -0.385 7.764 8.300 -0.252 0.000 0.742 265 F N -1.028 119.058 119.950 0.227 0.000 2.146 265 F HA -0.360 nan 4.527 nan 0.000 0.298 265 F C 2.347 178.091 175.800 -0.094 0.000 1.096 265 F CA 4.658 62.723 58.000 0.109 0.000 1.275 265 F CB -0.080 38.861 39.000 -0.098 0.000 1.008 265 F HN 0.164 8.678 8.300 0.358 0.000 0.480 266 Q N -0.541 119.272 119.800 0.022 0.000 2.172 266 Q HA -0.197 nan 4.340 nan 0.000 0.200 266 Q C 1.614 177.557 176.000 -0.095 0.000 0.964 266 Q CA 2.656 58.426 55.803 -0.056 0.000 0.855 266 Q CB -0.236 28.459 28.738 -0.071 0.000 0.918 266 Q HN -0.130 8.159 8.270 0.033 0.000 0.444 267 R N -1.488 118.932 120.500 -0.133 0.000 2.075 267 R HA -0.130 nan 4.340 nan 0.000 0.226 267 R C 1.937 178.116 176.300 -0.203 0.000 1.114 267 R CA 2.737 58.742 56.100 -0.158 0.000 0.972 267 R CB 0.446 30.645 30.300 -0.168 0.000 0.869 267 R HN -0.536 7.652 8.270 -0.137 0.000 0.437 268 L N -3.833 117.224 121.223 -0.277 0.000 2.416 268 L HA 0.081 nan 4.340 nan 0.000 0.216 268 L C 1.700 178.317 176.870 -0.422 0.000 1.098 268 L CA 1.217 55.854 54.840 -0.339 0.000 0.840 268 L CB 0.424 42.201 42.059 -0.470 0.000 0.981 268 L HN -0.030 8.025 8.230 -0.292 0.000 0.462 269 A N -0.347 122.251 122.820 -0.369 0.000 1.933 269 A HA -0.074 nan 4.320 nan 0.000 0.218 269 A C -1.080 176.316 177.584 -0.313 0.000 1.175 269 A CA 4.668 56.416 52.037 -0.482 0.000 0.628 269 A CB -2.520 16.503 19.000 0.038 0.000 0.814 269 A HN 0.159 8.099 8.150 -0.175 0.104 0.444 270 P HA -0.213 nan 4.420 nan 0.000 0.218 270 P C 1.525 178.703 177.300 -0.204 0.000 1.148 270 P CA 2.300 65.312 63.100 -0.147 0.000 0.822 270 P CB -0.654 30.976 31.700 -0.116 0.000 0.784 271 R N -3.336 116.980 120.500 -0.308 0.000 2.285 271 R HA -0.176 nan 4.340 nan 0.000 0.213 271 R C 0.935 176.853 176.300 -0.637 0.000 1.068 271 R CA 1.975 57.799 56.100 -0.460 0.000 1.004 271 R CB -0.391 29.564 30.300 -0.576 0.000 0.873 271 R HN -0.715 7.346 8.270 -0.308 0.024 0.467 272 F N -2.354 117.361 119.950 -0.391 0.000 2.708 272 F HA 0.217 nan 4.527 nan 0.000 0.300 272 F C -0.811 174.889 175.800 -0.166 0.000 1.118 272 F CA -0.753 57.059 58.000 -0.312 0.000 1.307 272 F CB -0.089 38.579 39.000 -0.554 0.000 0.986 272 F HN -0.416 7.537 8.300 -0.273 0.183 0.522 273 G N 0.584 109.371 108.800 -0.022 0.000 2.273 273 G HA2 -0.542 nan 3.960 nan 0.000 0.280 273 G HA3 -0.542 nan 3.960 nan 0.000 0.280 273 G C -1.096 173.863 174.900 0.098 0.000 1.047 273 G CA 0.408 45.529 45.100 0.035 0.000 0.869 273 G HN -0.348 7.809 8.290 -0.104 0.071 0.502 274 D N 0.293 120.731 120.400 0.064 0.000 2.460 274 D HA 0.222 nan 4.640 nan 0.000 0.232 274 D C -0.664 175.711 176.300 0.125 0.000 1.079 274 D CA -1.464 52.628 54.000 0.152 0.000 0.864 274 D CB 0.667 41.579 40.800 0.187 0.000 1.048 274 D HN -0.500 7.853 8.370 -0.029 0.000 0.523 275 N N 4.255 123.071 118.700 0.193 0.000 2.282 275 N HA 0.063 nan 4.740 nan 0.000 0.185 275 N C 0.900 176.517 175.510 0.177 0.000 1.099 275 N CA 0.530 53.686 53.050 0.177 0.000 0.878 275 N CB 1.305 39.933 38.487 0.235 0.000 0.993 275 N HN 0.307 8.847 8.380 0.267 0.000 0.481 276 L N 1.026 122.344 121.223 0.159 0.000 1.973 276 L HA -0.250 nan 4.340 nan 0.000 0.208 276 L C 1.770 178.727 176.870 0.145 0.000 1.073 276 L CA 3.685 58.557 54.840 0.054 0.000 0.746 276 L CB -0.207 41.839 42.059 -0.022 0.000 0.891 276 L HN -0.388 8.011 8.230 0.218 -0.038 0.433 277 T N 1.274 115.933 114.554 0.176 0.000 2.720 277 T HA -0.117 nan 4.350 nan 0.000 0.268 277 T C -0.921 173.789 174.700 0.017 0.000 1.037 277 T CA 6.066 68.234 62.100 0.114 0.000 1.144 277 T CB -2.411 66.416 68.868 -0.069 0.000 0.864 277 T HN -0.196 8.470 8.240 0.191 -0.311 0.444 278 P HA -0.204 nan 4.420 nan 0.000 0.217 278 P C 0.859 178.079 177.300 -0.133 0.000 1.148 278 P CA 2.936 65.995 63.100 -0.068 0.000 0.828 278 P CB -0.379 31.295 31.700 -0.045 0.000 0.783 279 F N -1.568 118.150 119.950 -0.386 0.000 2.134 279 F HA -0.346 nan 4.527 nan 0.000 0.299 279 F C 1.123 176.535 175.800 -0.648 0.000 1.097 279 F CA 3.952 61.528 58.000 -0.707 0.000 1.264 279 F CB 0.231 38.464 39.000 -1.279 0.000 1.001 279 F HN -0.271 7.865 8.300 -0.059 0.128 0.479 280 F N -2.209 117.709 119.950 -0.054 0.000 2.234 280 F HA -0.262 nan 4.527 nan 0.000 0.296 280 F C 1.921 177.673 175.800 -0.080 0.000 1.089 280 F CA 3.451 61.419 58.000 -0.054 0.000 1.343 280 F CB -0.239 38.849 39.000 0.146 0.000 1.040 280 F HN -0.752 7.438 8.300 -0.183 0.000 0.498 281 I N -0.219 120.389 120.570 0.064 0.000 2.676 281 I HA -0.606 nan 4.170 nan 0.000 0.259 281 I C 1.552 177.612 176.117 -0.095 0.000 1.194 281 I CA 3.765 65.081 61.300 0.027 0.000 1.473 281 I CB -0.659 37.312 38.000 -0.047 0.000 1.096 281 I HN 0.449 8.686 8.210 0.045 0.000 0.443 282 N N 0.361 118.938 118.700 -0.204 0.000 2.166 282 N HA -0.303 nan 4.740 nan 0.000 0.186 282 N C 2.410 177.728 175.510 -0.320 0.000 1.019 282 N CA 3.574 56.471 53.050 -0.255 0.000 0.856 282 N CB -0.751 37.529 38.487 -0.345 0.000 0.993 282 N HN 0.311 8.439 8.380 -0.229 0.115 0.426 283 Q N 0.128 119.670 119.800 -0.431 0.000 2.046 283 Q HA -0.266 nan 4.340 nan 0.000 0.200 283 Q C 1.829 177.330 176.000 -0.832 0.000 0.975 283 Q CA 3.149 58.555 55.803 -0.663 0.000 0.836 283 Q CB -0.204 28.188 28.738 -0.577 0.000 0.896 283 Q HN -0.670 7.255 8.270 -0.423 0.091 0.428 284 A N -0.703 121.891 122.820 -0.377 0.000 1.940 284 A HA -0.343 nan 4.320 nan 0.000 0.219 284 A C 2.508 180.099 177.584 0.013 0.000 1.176 284 A CA 3.271 55.235 52.037 -0.121 0.000 0.631 284 A CB -0.838 18.230 19.000 0.113 0.000 0.814 284 A HN -0.119 7.898 8.150 -0.223 0.000 0.446 285 Q N -3.318 116.473 119.800 -0.014 0.000 2.187 285 Q HA -0.140 nan 4.340 nan 0.000 0.199 285 Q C 2.936 179.002 176.000 0.109 0.000 0.957 285 Q CA 2.312 58.162 55.803 0.079 0.000 0.857 285 Q CB -0.449 28.297 28.738 0.014 0.000 0.929 285 Q HN 0.165 8.384 8.270 -0.085 0.000 0.453 286 T N 4.663 119.214 114.554 -0.005 0.000 2.684 286 T HA -0.254 nan 4.350 nan 0.000 0.267 286 T C 2.135 176.976 174.700 0.236 0.000 1.036 286 T CA 5.169 67.307 62.100 0.064 0.000 1.148 286 T CB -0.495 68.361 68.868 -0.021 0.000 0.863 286 T HN -0.052 8.118 8.240 -0.118 0.000 0.436 287 Y N 0.565 120.928 120.300 0.105 0.000 2.200 287 Y HA -0.259 nan 4.550 nan 0.000 0.290 287 Y C 1.686 177.666 175.900 0.133 0.000 1.137 287 Y CA -0.111 58.060 58.100 0.117 0.000 1.163 287 Y CB -1.470 37.063 38.460 0.121 0.000 0.988 287 Y HN -0.116 8.161 8.280 -0.004 0.000 0.518 288 F N 0.625 120.714 119.950 0.232 0.000 2.095 288 F HA -0.531 nan 4.527 nan 0.000 0.298 288 F C 1.744 177.626 175.800 0.138 0.000 1.104 288 F CA 4.151 62.256 58.000 0.174 0.000 1.232 288 F CB 0.269 39.360 39.000 0.152 0.000 0.987 288 F HN 0.226 8.787 8.300 0.436 0.000 0.475 289 Q N -2.260 117.697 119.800 0.262 0.000 2.172 289 Q HA -0.273 nan 4.340 nan 0.000 0.200 289 Q C 2.912 178.945 176.000 0.055 0.000 0.964 289 Q CA 2.144 58.042 55.803 0.158 0.000 0.855 289 Q CB -0.413 28.441 28.738 0.193 0.000 0.918 289 Q HN -0.317 8.158 8.270 0.340 0.000 0.444 290 I N 0.184 120.808 120.570 0.089 0.000 2.252 290 I HA -0.474 nan 4.170 nan 0.000 0.245 290 I C 1.331 177.468 176.117 0.033 0.000 1.102 290 I CA 3.508 64.860 61.300 0.087 0.000 1.385 290 I CB -0.147 37.939 38.000 0.144 0.000 1.064 290 I HN 0.015 8.235 8.210 0.150 0.080 0.414 291 A N -1.171 121.602 122.820 -0.078 0.000 1.930 291 A HA -0.323 nan 4.320 nan 0.000 0.217 291 A C 1.340 178.626 177.584 -0.496 0.000 1.175 291 A CA 3.125 54.947 52.037 -0.359 0.000 0.627 291 A CB -0.922 17.718 19.000 -0.599 0.000 0.815 291 A HN 0.196 8.319 8.150 -0.045 0.000 0.443 292 K N -1.034 119.130 120.400 -0.394 0.000 2.074 292 K HA -0.457 nan 4.320 nan 0.000 0.209 292 K C 2.053 178.582 176.600 -0.119 0.000 1.048 292 K CA 3.572 59.692 56.287 -0.277 0.000 0.926 292 K CB -0.283 32.106 32.500 -0.184 0.000 0.713 292 K HN -0.295 7.725 8.250 -0.382 0.000 0.444 293 Q N -2.682 117.092 119.800 -0.042 0.000 2.096 293 Q HA -0.324 nan 4.340 nan 0.000 0.204 293 Q C 2.666 178.736 176.000 0.117 0.000 0.982 293 Q CA 2.958 58.791 55.803 0.050 0.000 0.850 293 Q CB -0.414 28.368 28.738 0.073 0.000 0.901 293 Q HN -0.489 7.752 8.270 -0.050 0.000 0.422 294 G N -0.417 108.477 108.800 0.158 0.000 2.404 294 G HA2 -0.272 nan 3.960 nan 0.000 0.215 294 G HA3 -0.272 nan 3.960 nan 0.000 0.215 294 G C 1.183 176.254 174.900 0.284 0.000 1.174 294 G CA 1.727 47.076 45.100 0.415 0.000 0.780 294 G HN -0.623 7.724 8.290 0.094 0.000 0.537 295 V N 3.576 123.409 119.914 -0.133 0.000 2.282 295 V HA -0.545 nan 4.120 nan 0.000 0.249 295 V C 2.299 178.396 176.094 0.004 0.000 1.057 295 V CA 4.033 66.244 62.300 -0.148 0.000 1.032 295 V CB -0.822 30.785 31.823 -0.359 0.000 0.645 295 V HN 0.195 8.164 8.190 -0.368 0.000 0.447 296 Q N -1.798 118.006 119.800 0.007 0.000 2.123 296 Q HA -0.391 nan 4.340 nan 0.000 0.199 296 Q C 2.244 178.307 176.000 0.106 0.000 0.966 296 Q CA 3.349 59.189 55.803 0.061 0.000 0.845 296 Q CB -0.269 28.612 28.738 0.237 0.000 0.907 296 Q HN 0.327 8.606 8.270 0.014 0.000 0.439 297 D N 0.355 120.847 120.400 0.154 0.000 2.117 297 D HA -0.248 nan 4.640 nan 0.000 0.198 297 D C 1.952 178.333 176.300 0.136 0.000 0.982 297 D CA 3.494 57.611 54.000 0.195 0.000 0.828 297 D CB 0.211 41.180 40.800 0.281 0.000 0.967 297 D HN -0.491 7.980 8.370 0.170 0.000 0.464 298 L N -0.191 121.043 121.223 0.019 0.000 2.007 298 L HA -0.273 nan 4.340 nan 0.000 0.205 298 L C 1.556 178.196 176.870 -0.384 0.000 1.073 298 L CA 3.326 57.995 54.840 -0.285 0.000 0.744 298 L CB -0.175 41.498 42.059 -0.643 0.000 0.898 298 L HN -0.156 8.112 8.230 0.063 0.000 0.435 299 Y N -4.137 116.096 120.300 -0.112 0.000 2.395 299 Y HA -0.294 nan 4.550 nan 0.000 0.293 299 Y C 2.216 178.050 175.900 -0.111 0.000 1.123 299 Y CA 4.409 62.412 58.100 -0.161 0.000 1.227 299 Y CB 0.013 38.361 38.460 -0.188 0.000 1.012 299 Y HN 0.108 8.248 8.280 -0.233 0.000 0.552 300 Y N -2.222 118.211 120.300 0.221 0.000 2.472 300 Y HA -0.071 nan 4.550 nan 0.000 0.288 300 Y C 1.654 177.608 175.900 0.090 0.000 1.154 300 Y CA 0.569 58.760 58.100 0.151 0.000 1.238 300 Y CB 0.158 38.703 38.460 0.141 0.000 1.287 300 Y HN 0.091 8.209 8.280 -0.089 0.108 0.524 301 N N -0.065 118.769 118.700 0.224 0.000 2.142 301 N HA -0.283 nan 4.740 nan 0.000 0.186 301 N C 1.813 177.371 175.510 0.081 0.000 1.023 301 N CA 3.623 56.755 53.050 0.137 0.000 0.852 301 N CB 0.750 39.311 38.487 0.123 0.000 0.998 301 N HN -0.442 8.075 8.380 0.229 0.000 0.424 302 C N -1.427 117.904 119.300 0.051 0.000 2.564 302 C HA 0.017 nan 4.460 nan 0.000 0.281 302 C C 1.957 176.926 174.990 -0.035 0.000 1.314 302 C CA 3.053 62.069 59.018 -0.003 0.000 1.706 302 C CB -0.196 27.530 27.740 -0.024 0.000 2.109 302 C HN 0.162 8.424 8.230 0.054 0.000 0.502 303 L N -1.508 119.688 121.223 -0.044 0.000 2.130 303 L HA 0.002 nan 4.340 nan 0.000 0.200 303 L C 2.889 179.785 176.870 0.043 0.000 1.075 303 L CA 1.353 56.168 54.840 -0.041 0.000 0.768 303 L CB -1.178 40.847 42.059 -0.057 0.000 0.933 303 L HN 0.159 8.358 8.230 -0.052 0.000 0.451 304 G N -0.598 108.268 108.800 0.110 0.000 2.475 304 G HA2 -0.360 nan 3.960 nan 0.000 0.220 304 G HA3 -0.360 nan 3.960 nan 0.000 0.220 304 G C 0.239 175.203 174.900 0.107 0.000 1.125 304 G CA 2.536 47.725 45.100 0.147 0.000 0.755 304 G HN 0.530 8.784 8.290 0.136 0.118 0.565 305 D N -2.027 118.429 120.400 0.094 0.000 2.424 305 D HA 0.297 nan 4.640 nan 0.000 0.220 305 D C -0.658 175.668 176.300 0.043 0.000 1.150 305 D CA -1.472 52.568 54.000 0.065 0.000 0.831 305 D CB 0.203 41.044 40.800 0.068 0.000 0.981 305 D HN -0.520 7.900 8.370 0.102 0.011 0.500 306 D N 1.764 122.193 120.400 0.047 0.000 2.488 306 D HA 0.008 nan 4.640 nan 0.000 0.238 306 D C 0.109 176.422 176.300 0.020 0.000 1.138 306 D CA -0.816 53.209 54.000 0.041 0.000 0.873 306 D CB 2.038 42.888 40.800 0.083 0.000 1.183 306 D HN -0.557 7.677 8.370 0.059 0.171 0.458 307 P HA -0.072 nan 4.420 nan 0.000 0.222 307 P C -0.157 177.076 177.300 -0.112 0.000 1.147 307 P CA 1.985 65.060 63.100 -0.041 0.000 0.790 307 P CB 0.330 32.011 31.700 -0.032 0.000 0.780 308 E N -3.330 116.757 120.200 -0.189 0.000 2.290 308 E HA 0.047 nan 4.350 nan 0.000 0.199 308 E C 0.381 176.579 176.600 -0.669 0.000 0.912 308 E CA 1.171 57.268 56.400 -0.505 0.000 0.924 308 E CB 1.750 30.984 29.700 -0.776 0.000 0.901 308 E HN -0.400 8.117 8.360 -0.096 -0.214 0.487 309 F N -2.493 117.463 119.950 0.009 0.000 2.654 309 F HA 0.360 nan 4.527 nan 0.000 0.303 309 F C 0.389 176.233 175.800 0.073 0.000 1.099 309 F CA -0.721 57.314 58.000 0.058 0.000 1.270 309 F CB 0.806 39.844 39.000 0.063 0.000 1.024 309 F HN -0.393 8.193 8.300 0.019 -0.274 0.548 310 S N 1.747 117.522 115.700 0.125 0.000 2.365 310 S HA -0.492 nan 4.470 nan 0.000 0.225 310 S C 1.456 176.105 174.600 0.081 0.000 1.039 310 S CA 5.289 63.542 58.200 0.089 0.000 1.033 310 S CB -0.094 63.134 63.200 0.047 0.000 0.887 310 S HN -0.376 7.967 8.310 0.056 0.000 0.447 311 D N -0.675 119.772 120.400 0.079 0.000 2.144 311 D HA -0.253 nan 4.640 nan 0.000 0.200 311 D C 1.250 177.597 176.300 0.080 0.000 0.978 311 D CA 3.022 57.060 54.000 0.063 0.000 0.833 311 D CB -0.242 40.590 40.800 0.054 0.000 0.961 311 D HN 0.276 8.688 8.370 0.070 0.000 0.470 312 Y N -0.694 119.636 120.300 0.050 0.000 2.114 312 Y HA -0.400 nan 4.550 nan 0.000 0.284 312 Y C 1.220 177.108 175.900 -0.020 0.000 1.143 312 Y CA 3.418 61.546 58.100 0.047 0.000 1.135 312 Y CB 0.016 38.566 38.460 0.151 0.000 0.980 312 Y HN -0.207 8.248 8.280 0.292 0.000 0.499 313 N N -1.755 116.862 118.700 -0.139 0.000 2.270 313 N HA -0.238 nan 4.740 nan 0.000 0.181 313 N C 2.589 177.915 175.510 -0.305 0.000 1.016 313 N CA 3.003 55.869 53.050 -0.308 0.000 0.870 313 N CB -0.484 37.967 38.487 -0.061 0.000 0.979 313 N HN -0.027 8.436 8.380 0.137 0.000 0.431 314 R N 0.187 120.598 120.500 -0.149 0.000 2.092 314 R HA -0.226 nan 4.340 nan 0.000 0.231 314 R C 2.153 178.363 176.300 -0.150 0.000 1.119 314 R CA 4.233 60.274 56.100 -0.099 0.000 0.970 314 R CB -0.169 30.125 30.300 -0.011 0.000 0.864 314 R HN 0.200 8.429 8.270 -0.068 0.000 0.440 315 T N 3.422 117.863 114.554 -0.189 0.000 2.708 315 T HA -0.232 nan 4.350 nan 0.000 0.266 315 T C 2.178 176.678 174.700 -0.334 0.000 1.037 315 T CA 4.887 66.871 62.100 -0.193 0.000 1.146 315 T CB -0.522 68.249 68.868 -0.162 0.000 0.865 315 T HN -0.399 7.652 8.240 -0.180 0.081 0.435 316 V N 2.174 121.738 119.914 -0.584 0.000 2.358 316 V HA -0.351 nan 4.120 nan 0.000 0.246 316 V C 1.601 177.087 176.094 -1.013 0.000 1.047 316 V CA 4.605 66.406 62.300 -0.832 0.000 1.035 316 V CB -0.901 30.288 31.823 -1.056 0.000 0.658 316 V HN -0.198 7.594 8.190 -0.663 0.000 0.452 317 M N -1.368 117.731 119.600 -0.835 0.000 2.229 317 M HA -0.467 nan 4.480 nan 0.000 0.264 317 M C 2.222 178.410 176.300 -0.187 0.000 1.063 317 M CA 4.467 59.342 55.300 -0.709 0.000 1.114 317 M CB -0.411 31.807 32.600 -0.636 0.000 1.387 317 M HN -0.023 7.847 8.290 -0.700 0.000 0.420 318 R N -0.925 119.535 120.500 -0.067 0.000 2.081 318 R HA -0.408 nan 4.340 nan 0.000 0.235 318 R C 2.107 178.518 176.300 0.185 0.000 1.131 318 R CA 3.963 60.170 56.100 0.179 0.000 0.960 318 R CB -0.405 30.023 30.300 0.214 0.000 0.856 318 R HN 0.413 8.600 8.270 -0.139 0.000 0.436 319 N N 0.019 118.728 118.700 0.014 0.000 2.043 319 N HA -0.288 nan 4.740 nan 0.000 0.193 319 N C 2.052 177.682 175.510 0.201 0.000 1.037 319 N CA 3.429 56.507 53.050 0.047 0.000 0.851 319 N CB -0.161 38.258 38.487 -0.114 0.000 1.027 319 N HN -0.386 7.829 8.380 -0.127 0.089 0.422 320 W N -1.693 119.669 121.300 0.104 0.000 2.374 320 W HA -0.045 nan 4.660 nan 0.000 0.288 320 W C 2.596 179.311 176.519 0.326 0.000 1.218 320 W CA 1.987 59.470 57.345 0.229 0.000 1.245 320 W CB -1.096 28.501 29.460 0.230 0.000 1.126 320 W HN 0.341 8.440 8.180 -0.136 0.000 0.545 321 T N 2.361 117.192 114.554 0.461 0.000 2.708 321 T HA -0.328 nan 4.350 nan 0.000 0.266 321 T C 2.054 176.813 174.700 0.099 0.000 1.037 321 T CA 5.590 67.806 62.100 0.193 0.000 1.146 321 T CB -0.535 68.148 68.868 -0.310 0.000 0.865 321 T HN 0.320 8.800 8.240 0.399 0.000 0.435 322 G N 1.095 110.011 108.800 0.192 0.000 2.418 322 G HA2 -0.355 nan 3.960 nan 0.000 0.217 322 G HA3 -0.355 nan 3.960 nan 0.000 0.217 322 G C 0.680 175.680 174.900 0.166 0.000 1.158 322 G CA 1.839 47.120 45.100 0.301 0.000 0.771 322 G HN 0.148 8.577 8.290 0.232 0.000 0.545 323 K N 1.010 121.483 120.400 0.121 0.000 2.057 323 K HA -0.271 nan 4.320 nan 0.000 0.207 323 K C 1.424 177.862 176.600 -0.270 0.000 1.049 323 K CA 2.366 58.595 56.287 -0.096 0.000 0.931 323 K CB 0.156 32.591 32.500 -0.108 0.000 0.714 323 K HN -0.309 8.063 8.250 0.203 0.000 0.440 324 W N -3.814 117.546 121.300 0.101 0.000 3.278 324 W HA 0.019 nan 4.660 nan 0.000 0.308 324 W C 1.152 177.694 176.519 0.038 0.000 1.253 324 W CA 0.202 57.577 57.345 0.051 0.000 1.759 324 W CB 0.693 30.176 29.460 0.038 0.000 1.093 324 W HN -0.363 7.988 8.180 0.285 0.000 0.648 325 L N 1.524 122.857 121.223 0.183 0.000 2.093 325 L HA -0.438 nan 4.340 nan 0.000 0.208 325 L C 0.896 177.812 176.870 0.076 0.000 1.085 325 L CA 3.720 58.618 54.840 0.097 0.000 0.755 325 L CB -0.262 41.871 42.059 0.123 0.000 0.904 325 L HN 0.353 8.690 8.230 0.180 0.000 0.435 326 E N -0.728 119.510 120.200 0.064 0.000 2.051 326 E HA -0.206 nan 4.350 nan 0.000 0.192 326 E C -0.899 175.723 176.600 0.037 0.000 0.991 326 E CA 5.298 61.719 56.400 0.034 0.000 0.799 326 E CB -1.961 27.741 29.700 0.004 0.000 0.748 326 E HN -0.237 8.160 8.360 0.061 0.000 0.449 327 P HA -0.197 nan 4.420 nan 0.000 0.216 327 P C 1.859 179.235 177.300 0.126 0.000 1.150 327 P CA 2.883 66.031 63.100 0.080 0.000 0.837 327 P CB -0.447 31.335 31.700 0.137 0.000 0.786 328 T N 1.307 115.970 114.554 0.183 0.000 2.708 328 T HA -0.292 nan 4.350 nan 0.000 0.266 328 T C 2.211 176.963 174.700 0.088 0.000 1.037 328 T CA 5.293 67.509 62.100 0.194 0.000 1.146 328 T CB -0.434 68.516 68.868 0.137 0.000 0.865 328 T HN -0.590 7.773 8.240 0.205 0.000 0.435 329 I N 1.100 121.692 120.570 0.037 0.000 2.226 329 I HA -0.526 nan 4.170 nan 0.000 0.245 329 I C 1.272 177.408 176.117 0.031 0.000 1.100 329 I CA 4.113 65.419 61.300 0.011 0.000 1.374 329 I CB -0.425 37.574 38.000 -0.001 0.000 1.057 329 I HN 0.184 8.417 8.210 0.038 0.000 0.413 330 A N -1.134 121.707 122.820 0.035 0.000 1.972 330 A HA -0.343 nan 4.320 nan 0.000 0.219 330 A C 1.697 179.308 177.584 0.045 0.000 1.169 330 A CA 3.191 55.246 52.037 0.031 0.000 0.635 330 A CB -1.117 17.893 19.000 0.017 0.000 0.810 330 A HN 0.218 8.389 8.150 0.036 0.000 0.446 331 A N -0.919 121.927 122.820 0.043 0.000 1.873 331 A HA -0.242 nan 4.320 nan 0.000 0.215 331 A C 2.099 179.806 177.584 0.206 0.000 1.186 331 A CA 2.864 54.894 52.037 -0.012 0.000 0.616 331 A CB -0.775 18.064 19.000 -0.269 0.000 0.823 331 A HN -0.171 7.905 8.150 0.053 0.106 0.442 332 L N -1.828 119.549 121.223 0.258 0.000 2.046 332 L HA -0.449 nan 4.340 nan 0.000 0.208 332 L C 2.112 179.073 176.870 0.151 0.000 1.077 332 L CA 2.919 57.906 54.840 0.244 0.000 0.747 332 L CB -0.350 41.740 42.059 0.052 0.000 0.896 332 L HN 0.055 8.387 8.230 0.171 0.000 0.432 333 R N -1.132 119.421 120.500 0.088 0.000 2.081 333 R HA -0.416 nan 4.340 nan 0.000 0.235 333 R C 2.112 178.460 176.300 0.080 0.000 1.131 333 R CA 3.635 59.768 56.100 0.055 0.000 0.960 333 R CB -0.221 30.097 30.300 0.030 0.000 0.856 333 R HN 0.127 8.442 8.270 0.075 0.000 0.436 334 D N -2.064 118.398 120.400 0.104 0.000 2.149 334 D HA -0.145 nan 4.640 nan 0.000 0.201 334 D C 2.407 178.759 176.300 0.085 0.000 0.972 334 D CA 3.193 57.242 54.000 0.081 0.000 0.835 334 D CB -0.048 40.798 40.800 0.077 0.000 0.966 334 D HN -0.581 7.858 8.370 0.114 0.000 0.476 335 F N 2.323 122.297 119.950 0.040 0.000 2.269 335 F HA -0.271 nan 4.527 nan 0.000 0.301 335 F C 1.204 176.982 175.800 -0.038 0.000 1.082 335 F CA 3.035 61.019 58.000 -0.026 0.000 1.360 335 F CB 0.313 39.393 39.000 0.134 0.000 1.041 335 F HN -0.520 8.004 8.300 0.374 0.000 0.512 336 M N -2.222 117.433 119.600 0.092 0.000 2.346 336 M HA -0.322 nan 4.480 nan 0.000 0.263 336 M C 2.659 179.019 176.300 0.101 0.000 1.064 336 M CA 0.766 56.186 55.300 0.200 0.000 1.083 336 M CB -2.028 30.662 32.600 0.150 0.000 1.399 336 M HN -0.358 7.915 8.290 0.158 0.112 0.435 337 G N -1.203 107.558 108.800 -0.064 0.000 2.470 337 G HA2 -0.247 nan 3.960 nan 0.000 0.220 337 G HA3 -0.247 nan 3.960 nan 0.000 0.220 337 G C 1.235 176.014 174.900 -0.202 0.000 1.121 337 G CA 1.569 46.617 45.100 -0.087 0.000 0.766 337 G HN -0.174 7.925 8.290 -0.070 0.149 0.553 338 L N 1.271 122.199 121.223 -0.492 0.000 2.201 338 L HA -0.198 nan 4.340 nan 0.000 0.212 338 L C 1.615 178.230 176.870 -0.424 0.000 1.105 338 L CA 1.938 56.355 54.840 -0.705 0.000 0.775 338 L CB -0.272 40.943 42.059 -1.407 0.000 0.913 338 L HN -0.106 7.591 8.230 -0.631 0.154 0.440 339 F N -0.515 119.356 119.950 -0.132 0.000 2.161 339 F HA -0.417 nan 4.527 nan 0.000 0.300 339 F C 1.718 177.515 175.800 -0.004 0.000 1.089 339 F CA 4.162 62.181 58.000 0.032 0.000 1.282 339 F CB -1.382 37.657 39.000 0.065 0.000 1.010 339 F HN -0.570 7.675 8.300 -0.050 0.025 0.485 340 A N -1.783 121.122 122.820 0.142 0.000 2.084 340 A HA -0.256 nan 4.320 nan 0.000 0.221 340 A C 0.959 178.566 177.584 0.039 0.000 1.161 340 A CA 2.607 54.688 52.037 0.074 0.000 0.653 340 A CB -1.015 18.008 19.000 0.037 0.000 0.802 340 A HN 0.012 8.244 8.150 0.137 0.000 0.457 341 K N -3.612 116.779 120.400 -0.014 0.000 2.314 341 K HA -0.030 nan 4.320 nan 0.000 0.198 341 K C -0.001 176.616 176.600 0.029 0.000 1.045 341 K CA 0.085 56.358 56.287 -0.023 0.000 0.988 341 K CB 0.449 32.871 32.500 -0.130 0.000 0.783 341 K HN -0.350 7.689 8.250 -0.062 0.175 0.484 342 L N 1.077 122.345 121.223 0.074 0.000 2.483 342 L HA 0.008 nan 4.340 nan 0.000 0.276 342 L C -1.148 175.822 176.870 0.167 0.000 1.213 342 L CA -2.152 52.782 54.840 0.155 0.000 0.843 342 L CB -0.981 41.219 42.059 0.235 0.000 1.107 342 L HN -0.539 7.627 8.230 0.081 0.112 0.487 343 P HA -0.108 nan 4.420 nan 0.000 0.261 343 P C -0.925 176.464 177.300 0.148 0.000 1.158 343 P CA 0.288 63.499 63.100 0.186 0.000 0.758 343 P CB 0.510 32.363 31.700 0.256 0.000 0.763 344 A N 4.623 127.502 122.820 0.098 0.000 2.561 344 A HA -0.233 nan 4.320 nan 0.000 0.234 344 A C 1.056 178.667 177.584 0.046 0.000 1.055 344 A CA 1.105 53.182 52.037 0.067 0.000 0.756 344 A CB -0.216 18.813 19.000 0.049 0.000 0.986 344 A HN 0.351 8.556 8.150 0.092 0.000 0.505 345 G N 2.315 111.131 108.800 0.027 0.000 2.175 345 G HA2 -0.385 nan 3.960 nan 0.000 0.244 345 G HA3 -0.385 nan 3.960 nan 0.000 0.244 345 G C 0.631 175.514 174.900 -0.028 0.000 0.982 345 G CA 0.304 45.401 45.100 -0.005 0.000 0.641 345 G HN 0.318 8.628 8.290 0.034 0.000 0.527 346 T N 2.023 116.579 114.554 0.002 0.000 2.770 346 T HA -0.107 nan 4.350 nan 0.000 0.263 346 T C -0.669 174.012 174.700 -0.033 0.000 1.039 346 T CA 2.922 64.999 62.100 -0.038 0.000 1.142 346 T CB 0.523 69.448 68.868 0.095 0.000 0.868 346 T HN -0.083 8.134 8.240 0.052 0.055 0.435 347 T N 0.299 114.865 114.554 0.020 0.000 2.843 347 T HA 0.396 nan 4.350 nan 0.000 0.302 347 T C -2.301 172.390 174.700 -0.015 0.000 1.232 347 T CA -1.298 60.803 62.100 0.002 0.000 1.009 347 T CB 2.897 71.796 68.868 0.053 0.000 1.254 347 T HN -0.260 8.009 8.240 0.049 0.000 0.504 348 D N -0.891 119.480 120.400 -0.048 0.000 2.531 348 D HA 0.275 nan 4.640 nan 0.000 0.244 348 D C 0.060 176.304 176.300 -0.093 0.000 1.090 348 D CA -1.904 52.062 54.000 -0.056 0.000 0.989 348 D CB 2.210 42.988 40.800 -0.037 0.000 1.433 348 D HN -0.065 8.273 8.370 -0.054 0.000 0.492 349 K N -0.615 119.734 120.400 -0.085 0.000 2.152 349 K HA -0.371 nan 4.320 nan 0.000 0.206 349 K C 1.554 178.121 176.600 -0.055 0.000 1.048 349 K CA 3.465 59.697 56.287 -0.092 0.000 0.933 349 K CB 0.039 32.502 32.500 -0.061 0.000 0.721 349 K HN 0.331 8.542 8.250 -0.064 0.000 0.447 350 E N -2.127 118.054 120.200 -0.032 0.000 2.107 350 E HA -0.262 nan 4.350 nan 0.000 0.191 350 E C 2.509 179.110 176.600 0.001 0.000 0.982 350 E CA 3.174 59.571 56.400 -0.006 0.000 0.809 350 E CB -0.547 29.149 29.700 -0.007 0.000 0.756 350 E HN -0.212 8.255 8.360 -0.034 -0.128 0.459 351 E N 0.170 120.358 120.200 -0.020 0.000 2.072 351 E HA -0.265 nan 4.350 nan 0.000 0.190 351 E C 2.486 179.089 176.600 0.006 0.000 0.982 351 E CA 2.743 59.137 56.400 -0.010 0.000 0.803 351 E CB 0.070 29.752 29.700 -0.030 0.000 0.755 351 E HN -0.683 7.873 8.360 -0.036 -0.218 0.453 352 I N -0.215 120.325 120.570 -0.050 0.000 2.142 352 I HA -0.553 nan 4.170 nan 0.000 0.240 352 I C 1.793 177.938 176.117 0.047 0.000 1.078 352 I CA 4.616 65.886 61.300 -0.050 0.000 1.343 352 I CB -0.182 37.619 38.000 -0.333 0.000 1.046 352 I HN -0.154 7.998 8.210 -0.096 0.000 0.405 353 T N 1.279 115.846 114.554 0.022 0.000 2.699 353 T HA -0.410 nan 4.350 nan 0.000 0.268 353 T C 1.707 176.531 174.700 0.206 0.000 1.036 353 T CA 5.040 67.189 62.100 0.083 0.000 1.147 353 T CB -0.807 68.120 68.868 0.099 0.000 0.862 353 T HN -0.003 8.224 8.240 -0.021 0.000 0.446 354 A N 0.634 123.559 122.820 0.174 0.000 1.930 354 A HA -0.249 nan 4.320 nan 0.000 0.217 354 A C 1.835 179.538 177.584 0.199 0.000 1.175 354 A CA 3.124 55.275 52.037 0.190 0.000 0.627 354 A CB -0.713 18.345 19.000 0.098 0.000 0.815 354 A HN -0.395 7.811 8.150 0.109 0.010 0.443 355 S N -0.359 115.448 115.700 0.178 0.000 2.371 355 S HA -0.256 nan 4.470 nan 0.000 0.224 355 S C 2.223 177.010 174.600 0.311 0.000 1.029 355 S CA 2.812 61.130 58.200 0.196 0.000 0.978 355 S CB 0.143 63.439 63.200 0.159 0.000 0.833 355 S HN -0.406 7.897 8.310 0.156 0.101 0.466 356 L N 2.500 123.929 121.223 0.342 0.000 2.013 356 L HA -0.352 nan 4.340 nan 0.000 0.212 356 L C 2.116 179.048 176.870 0.102 0.000 1.073 356 L CA 3.060 58.016 54.840 0.192 0.000 0.753 356 L CB -1.317 40.703 42.059 -0.064 0.000 0.890 356 L HN 0.267 8.688 8.230 0.318 0.000 0.432 357 Y N -2.584 117.794 120.300 0.130 0.000 2.352 357 Y HA -0.432 nan 4.550 nan 0.000 0.292 357 Y C 2.585 178.561 175.900 0.127 0.000 1.136 357 Y CA 4.056 62.224 58.100 0.115 0.000 1.227 357 Y CB -0.588 37.924 38.460 0.087 0.000 0.991 357 Y HN -0.331 8.083 8.280 0.223 0.000 0.545 358 R N -0.415 120.247 120.500 0.270 0.000 2.073 358 R HA -0.380 nan 4.340 nan 0.000 0.234 358 R C 2.304 178.725 176.300 0.201 0.000 1.134 358 R CA 4.005 60.225 56.100 0.199 0.000 0.952 358 R CB -0.274 30.109 30.300 0.139 0.000 0.850 358 R HN -0.410 7.912 8.270 0.262 0.105 0.433 359 V N 0.796 120.833 119.914 0.206 0.000 2.295 359 V HA -0.328 nan 4.120 nan 0.000 0.246 359 V C 1.927 178.164 176.094 0.237 0.000 1.049 359 V CA 4.754 67.175 62.300 0.201 0.000 1.024 359 V CB -0.614 31.348 31.823 0.231 0.000 0.648 359 V HN -0.336 7.988 8.190 0.224 0.000 0.447 360 V N -0.594 119.449 119.914 0.215 0.000 2.343 360 V HA -0.506 nan 4.120 nan 0.000 0.247 360 V C 1.789 178.114 176.094 0.385 0.000 1.051 360 V CA 4.618 67.082 62.300 0.274 0.000 1.036 360 V CB -1.024 30.895 31.823 0.161 0.000 0.654 360 V HN 0.275 8.569 8.190 0.174 0.000 0.451 361 D N -1.160 119.433 120.400 0.321 0.000 2.194 361 D HA -0.132 nan 4.640 nan 0.000 0.204 361 D C 2.325 178.779 176.300 0.257 0.000 0.964 361 D CA 3.357 57.524 54.000 0.278 0.000 0.846 361 D CB -0.768 40.166 40.800 0.225 0.000 0.962 361 D HN 0.111 8.662 8.370 0.301 0.000 0.490 362 D N 1.240 121.803 120.400 0.271 0.000 2.117 362 D HA -0.207 nan 4.640 nan 0.000 0.197 362 D C 1.943 178.465 176.300 0.369 0.000 0.987 362 D CA 3.242 57.399 54.000 0.263 0.000 0.829 362 D CB -0.348 40.601 40.800 0.249 0.000 0.961 362 D HN 0.041 8.571 8.370 0.267 0.000 0.460 363 W N 1.312 122.778 121.300 0.277 0.000 2.355 363 W HA -0.348 nan 4.660 nan 0.000 0.309 363 W C 1.961 178.680 176.519 0.332 0.000 1.206 363 W CA 4.363 61.945 57.345 0.395 0.000 1.284 363 W CB 0.115 29.713 29.460 0.231 0.000 1.145 363 W HN -0.203 8.311 8.180 0.556 0.000 0.502 364 I N -2.207 118.504 120.570 0.235 0.000 2.208 364 I HA -0.722 nan 4.170 nan 0.000 0.245 364 I C 2.434 178.518 176.117 -0.054 0.000 1.097 364 I CA 4.274 65.561 61.300 -0.023 0.000 1.363 364 I CB -0.339 37.752 38.000 0.152 0.000 1.051 364 I HN 0.150 8.656 8.210 0.494 0.000 0.413 365 E N -0.163 120.053 120.200 0.027 0.000 2.046 365 E HA -0.318 nan 4.350 nan 0.000 0.190 365 E C 1.594 178.134 176.600 -0.101 0.000 0.982 365 E CA 3.020 59.409 56.400 -0.018 0.000 0.800 365 E CB 0.021 29.737 29.700 0.026 0.000 0.756 365 E HN -0.439 7.986 8.360 0.110 0.000 0.449 366 D N -3.449 116.879 120.400 -0.120 0.000 2.277 366 D HA -0.047 nan 4.640 nan 0.000 0.208 366 D C 0.657 176.617 176.300 -0.567 0.000 0.962 366 D CA 2.439 56.227 54.000 -0.353 0.000 0.865 366 D CB 0.772 41.293 40.800 -0.465 0.000 0.939 366 D HN -0.052 8.317 8.370 -0.003 0.000 0.510 367 Y N -2.791 117.380 120.300 -0.215 0.000 3.105 367 Y HA 0.090 nan 4.550 nan 0.000 0.216 367 Y C 1.617 177.231 175.900 -0.476 0.000 0.943 367 Y CA 1.193 59.122 58.100 -0.285 0.000 1.535 367 Y CB 0.546 38.849 38.460 -0.261 0.000 1.475 367 Y HN -0.258 7.920 8.280 -0.171 0.000 0.435 368 A N 0.106 122.584 122.820 -0.570 0.000 1.940 368 A HA -0.380 nan 4.320 nan 0.000 0.219 368 A C 1.855 179.345 177.584 -0.158 0.000 1.176 368 A CA 3.242 55.013 52.037 -0.443 0.000 0.631 368 A CB -0.870 17.721 19.000 -0.682 0.000 0.814 368 A HN -0.187 7.409 8.150 -0.924 0.000 0.446 369 S N -1.189 114.398 115.700 -0.187 0.000 2.423 369 S HA -0.275 nan 4.470 nan 0.000 0.231 369 S C 2.358 176.870 174.600 -0.146 0.000 1.014 369 S CA 3.221 61.350 58.200 -0.118 0.000 0.965 369 S CB -0.251 62.886 63.200 -0.104 0.000 0.785 369 S HN -0.222 7.947 8.310 -0.235 0.000 0.495 370 A N 1.195 123.840 122.820 -0.292 0.000 2.019 370 A HA -0.127 nan 4.320 nan 0.000 0.219 370 A C 0.435 177.910 177.584 -0.182 0.000 1.164 370 A CA 2.468 54.274 52.037 -0.385 0.000 0.644 370 A CB -0.187 18.163 19.000 -1.084 0.000 0.805 370 A HN -0.461 7.444 8.150 -0.371 0.023 0.449 371 I N -10.983 109.541 120.570 -0.078 0.000 3.936 371 I HA 0.428 nan 4.170 nan 0.000 0.330 371 I C -1.313 174.849 176.117 0.075 0.000 1.509 371 I CA -1.745 59.588 61.300 0.055 0.000 1.126 371 I CB 0.214 38.310 38.000 0.160 0.000 1.115 371 I HN -0.884 7.239 8.210 -0.100 0.027 0.424 372 D N -1.549 118.877 120.400 0.043 0.000 2.772 372 D HA -0.458 nan 4.640 nan 0.000 0.233 372 D C -1.093 175.264 176.300 0.096 0.000 1.143 372 D CA 1.875 55.903 54.000 0.046 0.000 0.700 372 D CB -2.185 38.630 40.800 0.026 0.000 1.076 372 D HN -0.262 7.934 8.370 -0.003 0.172 0.430 373 F N 1.027 120.973 119.950 -0.007 0.000 2.438 373 F HA -0.004 nan 4.527 nan 0.000 0.356 373 F C -1.089 174.728 175.800 0.029 0.000 1.099 373 F CA 0.142 58.161 58.000 0.033 0.000 1.185 373 F CB 1.136 40.175 39.000 0.066 0.000 1.115 373 F HN -0.320 8.099 8.300 0.220 0.013 0.526 374 K N 8.862 128.979 120.400 -0.472 0.000 2.231 374 K HA 0.054 nan 4.320 nan 0.000 0.275 374 K C -1.439 174.954 176.600 -0.345 0.000 1.105 374 K CA -0.710 55.410 56.287 -0.279 0.000 0.931 374 K CB -0.390 31.977 32.500 -0.222 0.000 1.296 374 K HN 0.257 8.075 8.250 -0.719 0.000 0.446 375 A N 5.977 128.780 122.820 -0.028 0.000 2.312 375 A HA 0.194 nan 4.320 nan 0.000 0.328 375 A C -1.381 176.302 177.584 0.164 0.000 1.158 375 A CA -0.653 51.504 52.037 0.200 0.000 0.821 375 A CB 1.524 20.877 19.000 0.588 0.000 1.170 375 A HN -0.247 7.934 8.150 0.051 0.000 0.490 376 D N 1.839 122.340 120.400 0.169 0.000 2.453 376 D HA 0.131 nan 4.640 nan 0.000 0.238 376 D C 0.563 176.968 176.300 0.175 0.000 1.088 376 D CA -1.403 52.680 54.000 0.138 0.000 0.854 376 D CB 1.433 42.287 40.800 0.089 0.000 1.076 376 D HN 0.104 8.590 8.370 0.194 0.000 0.533 377 R N 4.392 125.019 120.500 0.212 0.000 2.096 377 R HA -0.425 nan 4.340 nan 0.000 0.240 377 R C 1.167 177.575 176.300 0.179 0.000 1.139 377 R CA 3.087 59.331 56.100 0.239 0.000 0.952 377 R CB -0.480 30.038 30.300 0.363 0.000 0.854 377 R HN 0.500 8.894 8.270 0.207 0.000 0.436 378 D N -0.570 119.964 120.400 0.223 0.000 2.117 378 D HA -0.206 nan 4.640 nan 0.000 0.197 378 D C 2.501 178.847 176.300 0.077 0.000 0.987 378 D CA 3.219 57.335 54.000 0.193 0.000 0.829 378 D CB -0.642 40.268 40.800 0.184 0.000 0.961 378 D HN -0.160 8.344 8.370 0.223 0.000 0.460 379 Q N -0.643 119.201 119.800 0.073 0.000 2.172 379 Q HA -0.186 nan 4.340 nan 0.000 0.200 379 Q C 2.761 178.775 176.000 0.022 0.000 0.964 379 Q CA 2.789 58.620 55.803 0.046 0.000 0.855 379 Q CB 0.176 28.947 28.738 0.055 0.000 0.918 379 Q HN -0.705 7.622 8.270 0.095 0.000 0.444 380 I N 0.060 120.645 120.570 0.026 0.000 2.202 380 I HA -0.411 nan 4.170 nan 0.000 0.242 380 I C 1.716 177.785 176.117 -0.080 0.000 1.091 380 I CA 4.455 65.750 61.300 -0.007 0.000 1.368 380 I CB 0.065 38.077 38.000 0.020 0.000 1.058 380 I HN -0.477 7.750 8.210 0.056 0.017 0.410 381 V N -2.892 116.927 119.914 -0.159 0.000 2.427 381 V HA -0.429 nan 4.120 nan 0.000 0.248 381 V C 1.601 177.608 176.094 -0.145 0.000 1.051 381 V CA 3.912 66.059 62.300 -0.254 0.000 1.048 381 V CB -1.288 30.180 31.823 -0.592 0.000 0.666 381 V HN 0.286 8.385 8.190 -0.151 0.000 0.456 382 K N 0.483 120.836 120.400 -0.078 0.000 2.063 382 K HA -0.412 nan 4.320 nan 0.000 0.208 382 K C 2.237 178.817 176.600 -0.033 0.000 1.048 382 K CA 3.602 59.868 56.287 -0.035 0.000 0.928 382 K CB -0.427 32.074 32.500 0.000 0.000 0.713 382 K HN 0.261 8.473 8.250 -0.063 0.000 0.442 383 A N -1.062 121.740 122.820 -0.030 0.000 1.877 383 A HA -0.191 nan 4.320 nan 0.000 0.216 383 A C 2.844 180.408 177.584 -0.032 0.000 1.186 383 A CA 3.024 55.049 52.037 -0.021 0.000 0.620 383 A CB -0.681 18.313 19.000 -0.011 0.000 0.822 383 A HN -0.286 7.847 8.150 -0.029 0.000 0.443 384 V N 0.321 120.199 119.914 -0.059 0.000 2.343 384 V HA -0.370 nan 4.120 nan 0.000 0.247 384 V C 2.001 178.058 176.094 -0.063 0.000 1.051 384 V CA 4.036 66.293 62.300 -0.071 0.000 1.036 384 V CB -0.635 31.108 31.823 -0.134 0.000 0.654 384 V HN -0.385 7.761 8.190 -0.073 0.000 0.451 385 L N -1.569 119.612 121.223 -0.071 0.000 2.353 385 L HA -0.349 nan 4.340 nan 0.000 0.220 385 L C 2.111 178.962 176.870 -0.032 0.000 1.133 385 L CA 2.707 57.513 54.840 -0.058 0.000 0.798 385 L CB -1.101 40.925 42.059 -0.056 0.000 0.922 385 L HN 0.429 8.609 8.230 -0.082 0.000 0.445 386 A N -0.860 121.946 122.820 -0.023 0.000 2.131 386 A HA -0.183 nan 4.320 nan 0.000 0.220 386 A C 1.270 178.852 177.584 -0.005 0.000 1.158 386 A CA 2.186 54.217 52.037 -0.011 0.000 0.665 386 A CB -0.788 18.207 19.000 -0.007 0.000 0.795 386 A HN -0.426 7.570 8.150 -0.027 0.138 0.460 387 G N -2.982 105.817 108.800 -0.002 0.000 3.126 387 G HA2 0.195 nan 3.960 nan 0.000 0.224 387 G HA3 0.195 nan 3.960 nan 0.000 0.224 387 G C 0.356 175.267 174.900 0.019 0.000 1.142 387 G CA -0.758 44.348 45.100 0.010 0.000 0.759 387 G HN -0.387 7.858 8.290 -0.008 0.040 0.550 388 L N -1.369 119.859 121.223 0.009 0.000 2.141 388 L HA -0.120 nan 4.340 nan 0.000 0.209 388 L C -1.366 175.516 176.870 0.020 0.000 1.094 388 L CA 1.969 56.818 54.840 0.016 0.000 0.763 388 L CB 0.165 42.198 42.059 -0.042 0.000 0.908 388 L HN -0.688 7.486 8.230 -0.007 0.052 0.437 389 K N 0.000 120.405 120.400 0.009 0.000 2.780 389 K HA 0.000 nan 4.320 nan 0.000 0.191 389 K CA 0.000 56.294 56.287 0.011 0.000 0.838 389 K CB 0.000 32.503 32.500 0.005 0.000 1.064 389 K HN 0.000 8.252 8.250 0.004 0.000 0.543