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 3he6_1_D DATA FIRST_RESID 3 DATA SEQUENCE AVTQSPRNKV AVTGGKVTLS cNQTNNHNNM YWYRQDTGHG LRLIHYSYGA DATA SEQUENCE GSTEKGDIPD GXYKASRPSQ ENFSLILELA TPSQTSVYFc ASGDAXXXXX DATA SEQUENCE XXXQFFGPGT RLTVLEDLKN VFPPEVAVFE PSEAEISHTQ KATLVcLATG DATA SEQUENCE FYPDHVELSW WVNGKEVHSG VCTDPQPLKE QPALNDSRYA LSSRLRVSAT DATA SEQUENCE FWQNPRNHFR cQVQFYGLSE NDEWTQDRAK PVTQIVSAEA WGRAD 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.575 177.584 -0.015 0.000 1.274 3 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 3 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 4 V N 2.572 122.505 119.914 0.031 0.000 2.347 4 V HA 0.615 4.737 4.120 0.003 0.000 0.280 4 V C -0.309 175.821 176.094 0.059 0.000 1.021 4 V CA -0.124 62.201 62.300 0.042 0.000 0.847 4 V CB 0.905 32.768 31.823 0.068 0.000 0.990 4 V HN 0.511 nan 8.190 nan 0.000 0.444 5 T N 5.264 119.847 114.554 0.048 0.000 2.859 5 T HA 0.542 4.893 4.350 0.003 0.000 0.281 5 T C -0.519 174.226 174.700 0.075 0.000 1.005 5 T CA -0.474 61.662 62.100 0.061 0.000 1.025 5 T CB 1.456 70.352 68.868 0.048 0.000 0.977 5 T HN 0.696 nan 8.240 nan 0.000 0.458 6 Q N 1.351 121.205 119.800 0.091 0.000 2.356 6 Q HA 0.647 4.988 4.340 0.003 0.000 0.270 6 Q C -1.060 174.998 176.000 0.095 0.000 1.058 6 Q CA -0.867 55.006 55.803 0.117 0.000 0.802 6 Q CB 2.318 31.145 28.738 0.148 0.000 1.303 6 Q HN 0.787 nan 8.270 nan 0.000 0.444 7 S N 1.140 116.898 115.700 0.097 0.000 2.540 7 S HA 0.723 5.195 4.470 0.003 0.000 0.275 7 S C -2.807 171.817 174.600 0.040 0.000 1.123 7 S CA -1.251 56.983 58.200 0.057 0.000 0.907 7 S CB 2.215 65.442 63.200 0.045 0.000 1.081 7 S HN 0.322 nan 8.310 nan 0.000 0.476 8 P HA 0.460 nan 4.420 nan 0.000 0.279 8 P C 0.094 177.382 177.300 -0.019 0.000 1.282 8 P CA -0.590 62.503 63.100 -0.011 0.000 0.788 8 P CB 0.803 32.478 31.700 -0.041 0.000 1.139 9 R N -0.768 119.697 120.500 -0.059 0.000 2.175 9 R HA 0.244 4.586 4.340 0.003 0.000 0.202 9 R C 0.462 176.663 176.300 -0.165 0.000 1.018 9 R CA 0.701 56.753 56.100 -0.080 0.000 1.029 9 R CB -0.311 29.950 30.300 -0.065 0.000 0.959 9 R HN 0.530 nan 8.270 nan 0.000 0.480 10 N N 1.123 119.634 118.700 -0.315 0.000 2.238 10 N HA 0.247 4.989 4.740 0.003 0.000 0.302 10 N C -1.189 174.153 175.510 -0.280 0.000 1.072 10 N CA -0.476 52.358 53.050 -0.361 0.000 0.792 10 N CB 2.767 40.687 38.487 -0.944 0.000 1.425 10 N HN -0.197 nan 8.380 nan 0.000 0.478 11 K N 0.619 120.879 120.400 -0.233 0.000 2.542 11 K HA 0.488 4.809 4.320 0.003 0.000 0.259 11 K C -2.019 174.410 176.600 -0.285 0.000 0.932 11 K CA -0.521 55.641 56.287 -0.210 0.000 0.820 11 K CB 1.545 33.973 32.500 -0.120 0.000 1.345 11 K HN 0.184 nan 8.250 nan 0.000 0.432 12 V N 2.817 122.590 119.914 -0.235 0.000 2.483 12 V HA 0.885 5.006 4.120 0.003 0.000 0.297 12 V C -0.641 175.394 176.094 -0.097 0.000 1.027 12 V CA -0.426 61.751 62.300 -0.205 0.000 0.855 12 V CB 1.245 32.928 31.823 -0.234 0.000 0.995 12 V HN 0.937 nan 8.190 nan 0.000 0.424 13 A N 4.629 127.413 122.820 -0.060 0.000 2.387 13 A HA 0.998 5.320 4.320 0.003 0.000 0.303 13 A C -0.742 176.842 177.584 0.001 0.000 1.145 13 A CA -0.658 51.361 52.037 -0.031 0.000 0.801 13 A CB 1.978 20.953 19.000 -0.041 0.000 1.342 13 A HN 0.742 nan 8.150 nan 0.000 0.440 14 V N -0.555 119.363 119.914 0.007 0.000 2.850 14 V HA 0.512 4.634 4.120 0.003 0.000 0.315 14 V C 0.350 176.449 176.094 0.007 0.000 1.064 14 V CA -0.761 61.553 62.300 0.022 0.000 0.979 14 V CB 1.375 33.215 31.823 0.029 0.000 1.039 14 V HN 0.878 nan 8.190 nan 0.000 0.452 15 T N 2.318 116.881 114.554 0.014 0.000 2.829 15 T HA 0.415 4.767 4.350 0.003 0.000 0.293 15 T C 1.173 175.868 174.700 -0.009 0.000 0.970 15 T CA 0.940 63.041 62.100 0.002 0.000 1.168 15 T CB 0.177 69.051 68.868 0.010 0.000 0.911 15 T HN 1.763 nan 8.240 nan 0.000 0.535 16 G N 2.356 111.142 108.800 -0.024 0.000 2.159 16 G HA2 -0.100 3.862 3.960 0.003 0.000 0.227 16 G HA3 -0.100 3.862 3.960 0.003 0.000 0.227 16 G C 0.380 175.260 174.900 -0.033 0.000 0.986 16 G CA -0.324 44.758 45.100 -0.029 0.000 0.651 16 G HN 1.126 nan 8.290 nan 0.000 0.523 17 G N -0.510 108.269 108.800 -0.035 0.000 2.528 17 G HA2 0.571 4.532 3.960 0.003 0.000 0.289 17 G HA3 0.571 4.532 3.960 0.003 0.000 0.289 17 G C -0.203 174.662 174.900 -0.059 0.000 1.192 17 G CA -0.015 45.062 45.100 -0.038 0.000 0.921 17 G HN 0.460 nan 8.290 nan 0.000 0.512 18 K N -0.431 119.933 120.400 -0.059 0.000 2.159 18 K HA 0.567 4.889 4.320 0.003 0.000 0.266 18 K C -1.292 175.255 176.600 -0.088 0.000 0.975 18 K CA -0.503 55.738 56.287 -0.077 0.000 0.865 18 K CB 1.550 34.010 32.500 -0.066 0.000 1.087 18 K HN 0.180 nan 8.250 nan 0.000 0.446 19 V N 3.501 123.344 119.914 -0.118 0.000 2.524 19 V HA 0.244 4.366 4.120 0.003 0.000 0.297 19 V C -0.912 175.076 176.094 -0.176 0.000 1.035 19 V CA -0.859 61.358 62.300 -0.138 0.000 0.867 19 V CB 1.980 33.712 31.823 -0.152 0.000 1.004 19 V HN 0.900 nan 8.190 nan 0.000 0.426 20 T N 6.270 120.731 114.554 -0.156 0.000 2.794 20 T HA 0.718 5.069 4.350 0.003 0.000 0.280 20 T C -0.400 174.186 174.700 -0.190 0.000 0.987 20 T CA -0.407 61.586 62.100 -0.177 0.000 0.993 20 T CB 1.100 69.898 68.868 -0.117 0.000 0.939 20 T HN 0.379 nan 8.240 nan 0.000 0.449 21 L N 2.434 123.487 121.223 -0.283 0.000 2.305 21 L HA 0.529 4.871 4.340 0.003 0.000 0.284 21 L C 0.173 177.025 176.870 -0.030 0.000 1.013 21 L CA -0.758 53.946 54.840 -0.227 0.000 0.819 21 L CB 1.639 43.410 42.059 -0.480 0.000 1.227 21 L HN 0.561 nan 8.230 nan 0.000 0.417 22 S N 1.793 117.563 115.700 0.116 0.000 2.442 22 S HA 0.404 4.875 4.470 0.003 0.000 0.297 22 S C -0.600 174.165 174.600 0.274 0.000 1.131 22 S CA -0.465 57.845 58.200 0.184 0.000 1.092 22 S CB 1.433 64.689 63.200 0.092 0.000 0.998 22 S HN 0.682 nan 8.310 nan 0.000 0.478 23 c N 4.552 123.330 118.600 0.298 0.000 2.435 23 c HA 0.734 5.306 4.570 0.003 0.000 0.333 23 c C -0.530 173.631 174.090 0.117 0.000 1.202 23 c CA -0.611 55.810 56.329 0.153 0.000 1.830 23 c CB 0.658 43.171 42.510 0.005 0.000 2.326 23 c HN 0.918 nan 8.230 nan 0.000 0.507 24 N N 2.782 121.523 118.700 0.068 0.000 2.324 24 N HA 0.465 5.207 4.740 0.003 0.000 0.285 24 N C -1.844 173.677 175.510 0.019 0.000 1.076 24 N CA -0.140 52.940 53.050 0.050 0.000 0.864 24 N CB 2.234 40.749 38.487 0.046 0.000 1.632 24 N HN 0.887 nan 8.380 nan 0.000 0.478 25 Q N 0.115 119.914 119.800 -0.002 0.000 2.331 25 Q HA 0.455 4.796 4.340 0.003 0.000 0.272 25 Q C -0.474 175.482 176.000 -0.074 0.000 1.062 25 Q CA -0.790 54.987 55.803 -0.043 0.000 0.806 25 Q CB 1.324 30.031 28.738 -0.052 0.000 1.312 25 Q HN 0.483 nan 8.270 nan 0.000 0.431 26 T N -1.640 112.853 114.554 -0.102 0.000 3.105 26 T HA 0.180 4.532 4.350 0.003 0.000 0.253 26 T C 0.342 174.933 174.700 -0.181 0.000 1.047 26 T CA -0.194 61.840 62.100 -0.110 0.000 0.944 26 T CB -0.212 68.609 68.868 -0.079 0.000 1.016 26 T HN 0.564 nan 8.240 nan 0.000 0.544 27 N N 2.469 120.994 118.700 -0.291 0.000 2.457 27 N HA -0.019 4.723 4.740 0.003 0.000 0.180 27 N C 0.765 175.980 175.510 -0.492 0.000 1.050 27 N CA 0.511 53.257 53.050 -0.508 0.000 0.906 27 N CB -0.305 37.631 38.487 -0.918 0.000 0.968 27 N HN 0.500 nan 8.380 nan 0.000 0.445 28 N N 0.409 118.924 118.700 -0.308 0.000 2.776 28 N HA -0.197 4.545 4.740 0.003 0.000 0.250 28 N C -0.909 174.544 175.510 -0.096 0.000 1.112 28 N CA 0.524 53.474 53.050 -0.166 0.000 0.733 28 N CB -2.080 36.338 38.487 -0.114 0.000 1.097 28 N HN 0.522 nan 8.380 nan 0.000 0.558 29 H N -0.637 118.395 119.070 -0.062 0.000 2.603 29 H HA 0.275 4.832 4.556 0.002 0.000 0.370 29 H C 1.198 176.503 175.328 -0.038 0.000 1.225 29 H CA -0.284 55.740 56.048 -0.040 0.000 1.410 29 H CB 0.589 30.331 29.762 -0.033 0.000 1.495 29 H HN 0.216 nan 8.280 nan 0.000 0.602 30 N N 0.649 119.420 118.700 0.119 0.000 2.436 30 N HA -0.048 4.694 4.740 0.003 0.000 0.178 30 N C -0.407 175.067 175.510 -0.060 0.000 1.026 30 N CA 0.400 53.468 53.050 0.029 0.000 0.880 30 N CB 0.134 38.654 38.487 0.055 0.000 1.061 30 N HN 0.505 nan 8.380 nan 0.000 0.434 31 N N 1.657 120.323 118.700 -0.056 0.000 2.408 31 N HA 0.227 4.969 4.740 0.003 0.000 0.257 31 N C -0.336 175.022 175.510 -0.253 0.000 1.064 31 N CA 0.368 53.268 53.050 -0.251 0.000 0.952 31 N CB 1.158 39.559 38.487 -0.144 0.000 1.093 31 N HN 0.149 nan 8.380 nan 0.000 0.490 32 M N 2.210 121.482 119.600 -0.546 0.000 2.465 32 M HA 0.433 4.914 4.480 0.003 0.000 0.316 32 M C -1.177 174.826 176.300 -0.495 0.000 1.121 32 M CA -0.733 54.346 55.300 -0.370 0.000 0.934 32 M CB 1.523 33.913 32.600 -0.349 0.000 1.692 32 M HN 0.361 nan 8.290 nan 0.000 0.444 33 Y N -0.399 119.895 120.300 -0.011 0.000 2.570 33 Y HA 0.519 5.071 4.550 0.003 0.000 0.345 33 Y C -1.312 174.600 175.900 0.019 0.000 1.014 33 Y CA -0.913 57.219 58.100 0.053 0.000 1.063 33 Y CB 1.523 39.937 38.460 -0.076 0.000 1.272 33 Y HN 0.636 nan 8.280 nan 0.000 0.477 34 W N 2.050 123.472 121.300 0.205 0.000 2.543 34 W HA 0.545 5.206 4.660 0.003 0.000 0.318 34 W C -1.522 174.990 176.519 -0.012 0.000 1.002 34 W CA -0.565 56.865 57.345 0.141 0.000 1.302 34 W CB 0.965 30.444 29.460 0.032 0.000 1.299 34 W HN 0.376 nan 8.180 nan 0.000 0.424 35 Y N 2.085 122.688 120.300 0.504 0.000 2.488 35 Y HA 0.672 5.224 4.550 0.003 0.000 0.325 35 Y C 0.529 176.645 175.900 0.361 0.000 1.204 35 Y CA -1.351 56.973 58.100 0.374 0.000 1.229 35 Y CB 1.294 39.965 38.460 0.351 0.000 1.274 35 Y HN 0.309 nan 8.280 nan 0.000 0.493 36 R N 0.607 121.303 120.500 0.328 0.000 2.744 36 R HA 0.596 4.937 4.340 0.003 0.000 0.279 36 R C -1.631 174.715 176.300 0.076 0.000 0.977 36 R CA -1.107 55.019 56.100 0.044 0.000 0.906 36 R CB 1.952 32.095 30.300 -0.262 0.000 1.197 36 R HN 0.711 nan 8.270 nan 0.000 0.463 37 Q N 1.936 121.752 119.800 0.026 0.000 2.331 37 Q HA 0.305 4.647 4.340 0.003 0.000 0.267 37 Q C -1.451 174.569 176.000 0.032 0.000 1.006 37 Q CA -0.625 55.243 55.803 0.108 0.000 0.818 37 Q CB 1.769 30.678 28.738 0.284 0.000 1.276 37 Q HN 0.680 nan 8.270 nan 0.000 0.450 38 D N 2.572 123.020 120.400 0.080 0.000 2.732 38 D HA 0.187 4.829 4.640 0.003 0.000 0.229 38 D C -0.648 175.740 176.300 0.146 0.000 1.152 38 D CA -0.458 53.604 54.000 0.103 0.000 0.854 38 D CB 1.946 42.821 40.800 0.125 0.000 1.590 38 D HN 0.667 nan 8.370 nan 0.000 0.468 39 T N -1.633 112.976 114.554 0.091 0.000 2.933 39 T HA 0.328 4.680 4.350 0.003 0.000 0.306 39 T C 1.350 176.053 174.700 0.004 0.000 1.045 39 T CA 0.354 62.481 62.100 0.045 0.000 1.143 39 T CB 0.751 69.634 68.868 0.025 0.000 1.003 39 T HN 0.770 nan 8.240 nan 0.000 0.540 40 G N 1.588 110.366 108.800 -0.037 0.000 2.168 40 G HA2 -0.313 3.649 3.960 0.003 0.000 0.263 40 G HA3 -0.313 3.649 3.960 0.003 0.000 0.263 40 G C 0.399 175.175 174.900 -0.206 0.000 0.977 40 G CA 0.907 45.932 45.100 -0.124 0.000 0.659 40 G HN 0.971 nan 8.290 nan 0.000 0.533 41 H N -0.598 118.476 119.070 0.006 0.000 2.430 41 H HA 0.466 5.024 4.556 0.003 0.000 0.297 41 H C 1.670 177.002 175.328 0.006 0.000 1.016 41 H CA 1.323 57.378 56.048 0.012 0.000 1.294 41 H CB 0.788 30.564 29.762 0.024 0.000 1.465 41 H HN 1.401 nan 8.280 nan 0.000 0.547 42 G N 0.675 109.547 108.800 0.120 0.000 2.733 42 G HA2 -0.215 3.747 3.960 0.003 0.000 0.686 42 G HA3 -0.215 3.747 3.960 0.003 0.000 0.686 42 G C -1.050 173.899 174.900 0.082 0.000 1.373 42 G CA -0.686 44.444 45.100 0.050 0.000 0.838 42 G HN 0.178 nan 8.290 nan 0.000 0.588 43 L N 0.753 121.994 121.223 0.030 0.000 2.514 43 L HA 0.433 4.775 4.340 0.003 0.000 0.280 43 L C 1.407 178.421 176.870 0.241 0.000 1.223 43 L CA 1.011 55.922 54.840 0.119 0.000 0.864 43 L CB 0.471 42.493 42.059 -0.061 0.000 1.118 43 L HN 0.636 nan 8.230 nan 0.000 0.494 44 R N 2.670 123.348 120.500 0.297 0.000 2.513 44 R HA 0.425 4.766 4.340 0.003 0.000 0.301 44 R C -1.263 175.147 176.300 0.182 0.000 0.968 44 R CA -1.188 55.035 56.100 0.204 0.000 0.872 44 R CB 1.641 31.968 30.300 0.045 0.000 1.177 44 R HN 0.295 nan 8.270 nan 0.000 0.444 45 L N 4.796 126.064 121.223 0.074 0.000 2.410 45 L HA 0.187 4.529 4.340 0.003 0.000 0.273 45 L C 0.374 177.200 176.870 -0.073 0.000 1.144 45 L CA 0.683 55.444 54.840 -0.132 0.000 0.863 45 L CB 0.528 42.496 42.059 -0.151 0.000 1.140 45 L HN 0.755 nan 8.230 nan 0.000 0.463 46 I N 3.822 124.342 120.570 -0.084 0.000 2.685 46 I HA 0.125 4.296 4.170 0.003 0.000 0.251 46 I C 0.175 176.135 176.117 -0.262 0.000 1.102 46 I CA 0.113 61.289 61.300 -0.206 0.000 1.442 46 I CB 0.049 37.833 38.000 -0.361 0.000 1.194 46 I HN 0.506 nan 8.210 nan 0.000 0.448 47 H N -0.887 118.265 119.070 0.136 0.000 3.046 47 H HA 0.397 4.954 4.556 0.003 0.000 0.363 47 H C -1.646 173.930 175.328 0.413 0.000 1.203 47 H CA -0.633 55.558 56.048 0.239 0.000 1.169 47 H CB 2.208 32.081 29.762 0.185 0.000 1.851 47 H HN -0.003 nan 8.280 nan 0.000 0.546 48 Y N -0.547 119.903 120.300 0.251 0.000 2.669 48 Y HA 0.700 5.251 4.550 0.003 0.000 0.335 48 Y C -0.912 174.788 175.900 -0.334 0.000 1.116 48 Y CA -1.066 56.964 58.100 -0.117 0.000 1.081 48 Y CB 1.742 39.984 38.460 -0.364 0.000 1.297 48 Y HN 0.469 nan 8.280 nan 0.000 0.484 49 S N -0.023 115.253 115.700 -0.706 0.000 2.533 49 S HA 0.455 4.926 4.470 0.003 0.000 0.271 49 S C -1.722 172.478 174.600 -0.666 0.000 1.143 49 S CA -0.549 57.214 58.200 -0.729 0.000 0.891 49 S CB 0.679 63.273 63.200 -1.011 0.000 1.105 49 S HN 0.682 nan 8.310 nan 0.000 0.468 50 Y N 2.807 122.952 120.300 -0.258 0.000 2.555 50 Y HA 0.539 5.091 4.550 0.003 0.000 0.259 50 Y C 1.326 177.150 175.900 -0.127 0.000 1.179 50 Y CA 0.629 58.641 58.100 -0.147 0.000 1.230 50 Y CB 0.853 39.264 38.460 -0.081 0.000 1.146 50 Y HN 1.067 nan 8.280 nan 0.000 0.526 51 G N -0.469 108.289 108.800 -0.070 0.000 2.369 51 G HA2 0.344 4.305 3.960 0.003 0.000 0.293 51 G HA3 0.344 4.305 3.960 0.003 0.000 0.293 51 G C -1.338 173.520 174.900 -0.071 0.000 1.301 51 G CA -0.739 44.329 45.100 -0.052 0.000 0.913 51 G HN 0.228 nan 8.290 nan 0.000 0.540 52 A N -0.572 122.224 122.820 -0.041 0.000 2.548 52 A HA 0.598 4.920 4.320 0.003 0.000 0.247 52 A C 1.828 179.399 177.584 -0.021 0.000 1.067 52 A CA 2.197 54.217 52.037 -0.028 0.000 0.757 52 A CB -0.360 18.632 19.000 -0.013 0.000 0.996 52 A HN 2.910 nan 8.150 nan 0.000 0.504 53 G N 1.380 110.171 108.800 -0.015 0.000 2.176 53 G HA2 -0.154 3.808 3.960 0.003 0.000 0.253 53 G HA3 -0.154 3.808 3.960 0.003 0.000 0.253 53 G C 0.513 175.404 174.900 -0.014 0.000 0.979 53 G CA 0.911 46.007 45.100 -0.007 0.000 0.641 53 G HN 2.261 nan 8.290 nan 0.000 0.530 54 S N -0.741 114.939 115.700 -0.033 0.000 2.549 54 S HA 0.832 5.303 4.470 0.003 0.000 0.297 54 S C -0.434 174.120 174.600 -0.077 0.000 1.115 54 S CA 0.610 58.786 58.200 -0.041 0.000 1.059 54 S CB 2.933 66.121 63.200 -0.020 0.000 1.046 54 S HN 1.423 nan 8.310 nan 0.000 0.506 55 T N 1.250 115.764 114.554 -0.067 0.000 2.932 55 T HA 0.592 4.943 4.350 0.003 0.000 0.318 55 T C -2.174 172.463 174.700 -0.105 0.000 1.265 55 T CA -0.513 61.551 62.100 -0.060 0.000 1.036 55 T CB 1.656 70.539 68.868 0.025 0.000 1.209 55 T HN 0.705 nan 8.240 nan 0.000 0.484 56 E N 2.103 122.208 120.200 -0.158 0.000 2.383 56 E HA 0.377 4.729 4.350 0.003 0.000 0.275 56 E C -0.986 175.616 176.600 0.003 0.000 0.918 56 E CA -0.861 55.367 56.400 -0.286 0.000 0.764 56 E CB 2.184 31.269 29.700 -1.025 0.000 1.252 56 E HN 0.597 nan 8.360 nan 0.000 0.449 57 K N 0.778 121.213 120.400 0.058 0.000 2.322 57 K HA 0.413 4.734 4.320 0.003 0.000 0.283 57 K C 0.626 177.319 176.600 0.156 0.000 1.042 57 K CA -0.163 56.160 56.287 0.060 0.000 0.958 57 K CB 1.100 33.632 32.500 0.053 0.000 0.984 57 K HN 0.580 nan 8.250 nan 0.000 0.473 58 G N 1.474 110.304 108.800 0.049 0.000 2.666 58 G HA2 -0.042 3.920 3.960 0.003 0.000 0.207 58 G HA3 -0.042 3.920 3.960 0.003 0.000 0.207 58 G C 0.258 175.182 174.900 0.039 0.000 1.481 58 G CA -0.237 44.938 45.100 0.125 0.000 1.071 58 G HN 0.616 nan 8.290 nan 0.000 0.572 59 D N -0.405 120.002 120.400 0.012 0.000 2.305 59 D HA -0.012 4.629 4.640 0.003 0.000 0.206 59 D C 1.284 177.583 176.300 -0.001 0.000 0.974 59 D CA 0.794 54.803 54.000 0.015 0.000 0.871 59 D CB 0.517 41.331 40.800 0.023 0.000 0.947 59 D HN 0.397 nan 8.370 nan 0.000 0.516 60 I N -2.186 118.365 120.570 -0.031 0.000 2.953 60 I HA 0.269 4.440 4.170 0.003 0.000 0.325 60 I C -2.427 173.674 176.117 -0.027 0.000 1.421 60 I CA -1.543 59.749 61.300 -0.013 0.000 0.845 60 I CB 1.682 39.680 38.000 -0.003 0.000 2.186 60 I HN -0.342 nan 8.210 nan 0.000 0.604 61 P HA 0.117 nan 4.420 nan 0.000 0.249 61 P C -0.219 177.196 177.300 0.192 0.000 1.229 61 P CA 0.202 63.206 63.100 -0.159 0.000 0.788 61 P CB 0.054 31.499 31.700 -0.426 0.000 1.072 62 D N 1.141 121.647 120.400 0.176 0.000 2.412 62 D HA 0.376 5.017 4.640 0.003 0.000 0.257 62 D C 1.341 177.712 176.300 0.118 0.000 1.217 62 D CA 1.700 55.785 54.000 0.141 0.000 0.897 62 D CB -0.193 40.657 40.800 0.084 0.000 1.132 62 D HN 0.246 nan 8.370 nan 0.000 0.493 66 K N 2.155 122.574 120.400 0.032 0.000 2.164 66 K HA 0.917 5.239 4.320 0.003 0.000 0.258 66 K C -0.476 175.919 176.600 -0.342 0.000 0.951 66 K CA -0.785 55.409 56.287 -0.154 0.000 0.844 66 K CB 2.237 34.674 32.500 -0.105 0.000 1.099 66 K HN 0.681 nan 8.250 nan 0.000 0.435 67 A N 1.197 123.665 122.820 -0.586 0.000 2.313 67 A HA 0.734 5.055 4.320 0.003 0.000 0.323 67 A C -0.735 176.746 177.584 -0.173 0.000 1.133 67 A CA -0.585 51.182 52.037 -0.450 0.000 0.847 67 A CB 1.234 19.934 19.000 -0.501 0.000 1.308 67 A HN 0.697 nan 8.150 nan 0.000 0.475 68 S N -0.341 115.335 115.700 -0.039 0.000 2.543 68 S HA 0.635 5.106 4.470 0.003 0.000 0.271 68 S C -1.014 173.767 174.600 0.303 0.000 1.148 68 S CA -0.781 57.482 58.200 0.104 0.000 0.914 68 S CB 1.570 64.779 63.200 0.016 0.000 1.096 68 S HN 0.934 nan 8.310 nan 0.000 0.471 69 R N 2.681 123.334 120.500 0.255 0.000 2.396 69 R HA 0.548 4.890 4.340 0.003 0.000 0.292 69 R C -2.370 173.983 176.300 0.088 0.000 1.240 69 R CA -1.909 54.317 56.100 0.210 0.000 1.270 69 R CB 0.536 30.849 30.300 0.021 0.000 1.108 69 R HN 0.458 nan 8.270 nan 0.000 0.573 70 P HA -0.077 nan 4.420 nan 0.000 0.217 70 P C -0.477 176.841 177.300 0.030 0.000 1.150 70 P CA 0.867 63.994 63.100 0.046 0.000 0.832 70 P CB 0.338 32.064 31.700 0.044 0.000 0.787 71 S N -3.401 112.320 115.700 0.034 0.000 2.638 71 S HA 0.314 4.786 4.470 0.003 0.000 0.274 71 S C 0.809 175.412 174.600 0.005 0.000 1.157 71 S CA -0.651 57.558 58.200 0.015 0.000 0.826 71 S CB 1.452 64.661 63.200 0.015 0.000 1.139 71 S HN -0.163 nan 8.310 nan 0.000 0.474 72 Q N 0.800 120.595 119.800 -0.008 0.000 2.197 72 Q HA -0.229 4.112 4.340 0.003 0.000 0.211 72 Q C 1.486 177.477 176.000 -0.015 0.000 0.993 72 Q CA 2.781 58.572 55.803 -0.020 0.000 0.883 72 Q CB -0.440 28.287 28.738 -0.018 0.000 0.916 72 Q HN 0.849 nan 8.270 nan 0.000 0.418 73 E N -0.411 119.789 120.200 -0.000 0.000 2.122 73 E HA 0.025 4.376 4.350 0.003 0.000 0.190 73 E C -0.193 176.432 176.600 0.041 0.000 0.977 73 E CA 0.555 56.959 56.400 0.006 0.000 0.820 73 E CB 0.250 29.952 29.700 0.003 0.000 0.770 73 E HN 0.333 nan 8.360 nan 0.000 0.462 74 N N 0.180 118.924 118.700 0.072 0.000 2.321 74 N HA 0.243 4.984 4.740 0.003 0.000 0.299 74 N C -1.533 174.126 175.510 0.249 0.000 1.048 74 N CA -0.425 52.703 53.050 0.131 0.000 0.836 74 N CB 1.767 40.315 38.487 0.101 0.000 1.269 74 N HN -0.074 nan 8.380 nan 0.000 0.486 75 F N 1.375 121.380 119.950 0.092 0.000 2.771 75 F HA 0.332 4.861 4.527 0.002 0.000 0.365 75 F C -0.600 175.424 175.800 0.374 0.000 1.169 75 F CA -0.838 57.262 58.000 0.166 0.000 1.093 75 F CB 0.592 39.654 39.000 0.103 0.000 1.363 75 F HN 0.177 nan 8.300 nan 0.000 0.496 76 S N 5.386 121.145 115.700 0.097 0.000 2.562 76 S HA 0.545 5.016 4.470 0.003 0.000 0.275 76 S C -0.823 173.519 174.600 -0.430 0.000 1.281 76 S CA -0.464 57.696 58.200 -0.066 0.000 1.045 76 S CB 1.483 64.644 63.200 -0.065 0.000 0.962 76 S HN 0.570 nan 8.310 nan 0.000 0.503 77 L N 4.506 125.295 121.223 -0.725 0.000 2.272 77 L HA 0.581 4.923 4.340 0.003 0.000 0.289 77 L C -1.062 175.473 176.870 -0.557 0.000 1.032 77 L CA -0.170 54.096 54.840 -0.956 0.000 0.810 77 L CB 0.366 41.351 42.059 -1.791 0.000 1.205 77 L HN 0.580 nan 8.230 nan 0.000 0.422 78 I N 5.849 126.201 120.570 -0.363 0.000 2.404 78 I HA 0.318 4.490 4.170 0.003 0.000 0.293 78 I C -1.000 174.999 176.117 -0.196 0.000 0.992 78 I CA -0.793 60.360 61.300 -0.246 0.000 1.149 78 I CB 1.638 39.529 38.000 -0.182 0.000 1.315 78 I HN 0.380 nan 8.210 nan 0.000 0.446 79 L N 6.502 127.601 121.223 -0.207 0.000 2.337 79 L HA 0.300 4.641 4.340 0.003 0.000 0.269 79 L C 1.271 178.041 176.870 -0.167 0.000 1.018 79 L CA -0.038 54.670 54.840 -0.221 0.000 0.876 79 L CB 0.755 42.658 42.059 -0.259 0.000 1.236 79 L HN 0.489 nan 8.230 nan 0.000 0.436 80 E N 2.795 122.909 120.200 -0.143 0.000 2.051 80 E HA -0.028 4.323 4.350 0.003 0.000 0.192 80 E C 0.242 176.785 176.600 -0.094 0.000 0.991 80 E CA 1.327 57.665 56.400 -0.104 0.000 0.799 80 E CB 0.182 29.831 29.700 -0.084 0.000 0.748 80 E HN 0.417 nan 8.360 nan 0.000 0.449 81 L N 1.097 122.255 121.223 -0.107 0.000 2.433 81 L HA 0.389 4.731 4.340 0.003 0.000 0.256 81 L C -0.346 176.462 176.870 -0.104 0.000 1.063 81 L CA -0.788 54.000 54.840 -0.088 0.000 0.922 81 L CB 1.464 43.482 42.059 -0.068 0.000 1.238 81 L HN -0.121 nan 8.230 nan 0.000 0.466 82 A N 1.913 124.674 122.820 -0.098 0.000 2.531 82 A HA 0.499 4.821 4.320 0.003 0.000 0.236 82 A C 0.510 178.056 177.584 -0.063 0.000 1.062 82 A CA 0.396 52.376 52.037 -0.095 0.000 0.760 82 A CB 0.056 19.012 19.000 -0.073 0.000 0.995 82 A HN 0.627 nan 8.150 nan 0.000 0.501 83 T N 0.513 115.032 114.554 -0.057 0.000 2.909 83 T HA 0.574 4.925 4.350 0.003 0.000 0.299 83 T C -2.405 172.298 174.700 0.005 0.000 1.073 83 T CA -1.557 60.528 62.100 -0.025 0.000 0.999 83 T CB 1.729 70.577 68.868 -0.034 0.000 1.098 83 T HN 0.221 nan 8.240 nan 0.000 0.477 84 P HA -0.192 nan 4.420 nan 0.000 0.219 84 P C 1.786 179.117 177.300 0.051 0.000 1.158 84 P CA 1.419 64.546 63.100 0.046 0.000 0.895 84 P CB -0.127 31.604 31.700 0.052 0.000 0.792 85 S N -0.917 114.809 115.700 0.043 0.000 2.423 85 S HA -0.237 4.234 4.470 0.003 0.000 0.238 85 S C 1.552 176.197 174.600 0.075 0.000 1.028 85 S CA 1.234 59.465 58.200 0.052 0.000 1.000 85 S CB -0.792 62.432 63.200 0.041 0.000 0.797 85 S HN 0.443 nan 8.310 nan 0.000 0.487 86 Q N 0.482 120.329 119.800 0.078 0.000 2.365 86 Q HA 0.097 4.438 4.340 0.003 0.000 0.203 86 Q C -0.220 175.901 176.000 0.202 0.000 0.929 86 Q CA 0.104 56.004 55.803 0.162 0.000 0.948 86 Q CB 0.016 28.795 28.738 0.069 0.000 1.043 86 Q HN 0.277 nan 8.270 nan 0.000 0.505 87 T N 1.011 115.635 114.554 0.117 0.000 2.784 87 T HA 0.227 4.579 4.350 0.003 0.000 0.291 87 T C -0.135 174.585 174.700 0.033 0.000 0.942 87 T CA 0.226 62.385 62.100 0.098 0.000 1.161 87 T CB 0.625 69.540 68.868 0.079 0.000 0.885 87 T HN 0.054 nan 8.240 nan 0.000 0.534 88 S N 2.299 117.986 115.700 -0.022 0.000 2.683 88 S HA 0.562 5.034 4.470 0.003 0.000 0.269 88 S C -1.550 172.891 174.600 -0.266 0.000 1.165 88 S CA -0.724 57.338 58.200 -0.230 0.000 0.840 88 S CB 1.048 63.927 63.200 -0.534 0.000 1.169 88 S HN 0.370 nan 8.310 nan 0.000 0.490 89 V N 2.766 122.477 119.914 -0.339 0.000 2.384 89 V HA 0.521 4.642 4.120 0.003 0.000 0.287 89 V C -1.451 174.329 176.094 -0.523 0.000 1.020 89 V CA -0.346 61.743 62.300 -0.352 0.000 0.850 89 V CB 0.749 32.399 31.823 -0.289 0.000 0.987 89 V HN 0.759 nan 8.190 nan 0.000 0.436 90 Y N 4.534 124.676 120.300 -0.263 0.000 2.342 90 Y HA 0.668 5.220 4.550 0.003 0.000 0.334 90 Y C -0.311 175.492 175.900 -0.161 0.000 1.067 90 Y CA -0.678 57.397 58.100 -0.043 0.000 1.128 90 Y CB 1.444 39.979 38.460 0.125 0.000 1.200 90 Y HN 0.503 nan 8.280 nan 0.000 0.464 91 F N 2.319 122.592 119.950 0.538 0.000 2.493 91 F HA 0.519 5.048 4.527 0.002 0.000 0.329 91 F C -0.151 175.799 175.800 0.251 0.000 1.126 91 F CA -1.152 57.072 58.000 0.372 0.000 0.937 91 F CB 1.165 40.358 39.000 0.323 0.000 1.146 91 F HN 0.540 nan 8.300 nan 0.000 0.442 92 c N 1.487 120.032 118.600 -0.091 0.000 2.370 92 c HA 0.984 5.555 4.570 0.003 0.000 0.354 92 c C -0.012 174.021 174.090 -0.094 0.000 1.218 92 c CA -0.572 55.451 56.329 -0.511 0.000 2.154 92 c CB 0.316 42.010 42.510 -1.360 0.000 2.391 92 c HN 1.037 nan 8.230 nan 0.000 0.540 93 A N 1.984 124.755 122.820 -0.082 0.000 2.454 93 A HA 0.868 5.190 4.320 0.003 0.000 0.302 93 A C -0.371 177.203 177.584 -0.017 0.000 1.079 93 A CA -0.100 51.785 52.037 -0.254 0.000 0.731 93 A CB 1.543 19.968 19.000 -0.958 0.000 1.299 93 A HN 1.757 nan 8.150 nan 0.000 0.413 94 S N 0.324 116.038 115.700 0.023 0.000 2.607 94 S HA 0.918 5.389 4.470 0.003 0.000 0.303 94 S C 0.091 174.830 174.600 0.232 0.000 1.086 94 S CA 0.575 58.885 58.200 0.183 0.000 0.995 94 S CB 1.450 64.775 63.200 0.209 0.000 1.084 94 S HN 2.786 nan 8.310 nan 0.000 0.507 95 G N 1.808 110.687 108.800 0.132 0.000 2.343 95 G HA2 0.171 4.132 3.960 0.003 0.000 0.465 95 G HA3 0.171 4.132 3.960 0.003 0.000 0.465 95 G C -2.220 172.636 174.900 -0.074 0.000 1.282 95 G CA -0.640 44.337 45.100 -0.205 0.000 0.996 95 G HN 0.676 nan 8.290 nan 0.000 0.521 96 D N 1.194 121.522 120.400 -0.121 0.000 2.434 96 D HA 0.693 5.335 4.640 0.003 0.000 0.275 96 D C 0.438 176.719 176.300 -0.031 0.000 1.172 96 D CA 0.899 54.884 54.000 -0.025 0.000 0.916 96 D CB 0.872 41.660 40.800 -0.020 0.000 1.041 96 D HN 1.010 nan 8.370 nan 0.000 0.501 107 F N 1.249 121.016 119.950 -0.305 0.000 2.562 107 F HA 0.581 5.109 4.527 0.002 0.000 0.319 107 F C -0.823 174.852 175.800 -0.209 0.000 1.154 107 F CA -0.603 57.341 58.000 -0.093 0.000 0.931 107 F CB 1.201 40.214 39.000 0.021 0.000 1.198 107 F HN 0.310 nan 8.300 nan 0.000 0.444 108 F N 1.296 121.293 119.950 0.078 0.000 2.443 108 F HA 0.667 5.195 4.527 0.003 0.000 0.335 108 F C 0.895 176.742 175.800 0.080 0.000 1.104 108 F CA -1.121 56.896 58.000 0.027 0.000 1.013 108 F CB 1.382 40.299 39.000 -0.138 0.000 1.136 108 F HN 0.543 nan 8.300 nan 0.000 0.470 109 G N 2.003 110.971 108.800 0.280 0.000 2.634 109 G HA2 0.308 4.270 3.960 0.003 0.000 0.255 109 G HA3 0.308 4.270 3.960 0.003 0.000 0.255 109 G C -1.828 173.278 174.900 0.344 0.000 1.205 109 G CA -1.068 44.179 45.100 0.245 0.000 0.884 109 G HN 0.494 nan 8.290 nan 0.000 0.549 110 P HA 0.142 nan 4.420 nan 0.000 0.242 110 P C 0.844 178.324 177.300 0.299 0.000 1.197 110 P CA 0.999 64.251 63.100 0.254 0.000 0.765 110 P CB -0.041 31.750 31.700 0.152 0.000 0.936 111 G N -0.641 108.328 108.800 0.282 0.000 2.705 111 G HA2 -0.087 3.875 3.960 0.003 0.000 0.686 111 G HA3 -0.087 3.875 3.960 0.003 0.000 0.686 111 G C -0.868 173.998 174.900 -0.056 0.000 1.285 111 G CA -0.757 44.295 45.100 -0.079 0.000 0.800 111 G HN 0.163 nan 8.290 nan 0.000 0.611 112 T N 1.613 116.116 114.554 -0.086 0.000 2.824 112 T HA 0.632 4.984 4.350 0.003 0.000 0.282 112 T C 0.322 175.027 174.700 0.009 0.000 0.993 112 T CA -0.633 61.474 62.100 0.011 0.000 0.967 112 T CB 1.718 70.646 68.868 0.101 0.000 0.960 112 T HN 0.699 nan 8.240 nan 0.000 0.441 113 R N 2.876 123.379 120.500 0.004 0.000 2.265 113 R HA 0.596 4.938 4.340 0.003 0.000 0.328 113 R C -1.350 175.066 176.300 0.192 0.000 0.969 113 R CA -0.729 55.398 56.100 0.044 0.000 0.832 113 R CB 0.451 30.709 30.300 -0.069 0.000 1.139 113 R HN 0.436 nan 8.270 nan 0.000 0.457 114 L N 3.285 124.629 121.223 0.201 0.000 2.341 114 L HA 0.533 4.875 4.340 0.003 0.000 0.278 114 L C -1.135 175.832 176.870 0.161 0.000 1.005 114 L CA 0.040 54.981 54.840 0.168 0.000 0.818 114 L CB 2.421 44.603 42.059 0.204 0.000 1.259 114 L HN 0.545 nan 8.230 nan 0.000 0.418 115 T N 4.033 118.633 114.554 0.076 0.000 2.829 115 T HA 0.665 5.017 4.350 0.003 0.000 0.280 115 T C -0.821 173.889 174.700 0.017 0.000 0.999 115 T CA -0.496 61.642 62.100 0.064 0.000 0.983 115 T CB 1.678 70.578 68.868 0.053 0.000 0.968 115 T HN 0.358 nan 8.240 nan 0.000 0.446 116 V N 4.300 124.238 119.914 0.041 0.000 2.417 116 V HA 0.533 4.654 4.120 0.003 0.000 0.291 116 V C -0.412 175.713 176.094 0.052 0.000 1.024 116 V CA -0.841 61.477 62.300 0.030 0.000 0.861 116 V CB 1.232 33.070 31.823 0.024 0.000 0.985 116 V HN 0.715 nan 8.190 nan 0.000 0.436 117 L N 2.670 123.928 121.223 0.059 0.000 2.334 117 L HA 0.529 4.871 4.340 0.003 0.000 0.276 117 L C 1.301 178.226 176.870 0.091 0.000 1.014 117 L CA -0.535 54.366 54.840 0.102 0.000 0.815 117 L CB 1.983 44.127 42.059 0.141 0.000 1.268 117 L HN 0.570 nan 8.230 nan 0.000 0.428 118 E N 0.716 120.977 120.200 0.101 0.000 2.086 118 E HA -0.207 4.145 4.350 0.003 0.000 0.200 118 E C 0.042 176.684 176.600 0.071 0.000 1.012 118 E CA 1.679 58.125 56.400 0.076 0.000 0.812 118 E CB 0.268 30.015 29.700 0.078 0.000 0.743 118 E HN 0.544 nan 8.360 nan 0.000 0.453 119 D N -2.481 117.978 120.400 0.098 0.000 2.753 119 D HA 0.106 4.748 4.640 0.003 0.000 0.224 119 D C 0.025 176.408 176.300 0.139 0.000 1.213 119 D CA -0.415 53.638 54.000 0.088 0.000 0.833 119 D CB 1.268 42.104 40.800 0.060 0.000 1.607 119 D HN -0.005 nan 8.370 nan 0.000 0.463 120 L N 2.422 123.726 121.223 0.135 0.000 2.610 120 L HA 0.062 4.403 4.340 0.003 0.000 0.232 120 L C 2.135 179.157 176.870 0.253 0.000 1.149 120 L CA 0.384 55.355 54.840 0.218 0.000 0.872 120 L CB -0.020 42.193 42.059 0.257 0.000 0.992 120 L HN 0.215 nan 8.230 nan 0.000 0.447 121 K N 0.102 120.583 120.400 0.134 0.000 2.152 121 K HA -0.167 4.154 4.320 0.003 0.000 0.206 121 K C 1.675 178.376 176.600 0.167 0.000 1.048 121 K CA 1.057 57.393 56.287 0.081 0.000 0.933 121 K CB -0.056 32.459 32.500 0.025 0.000 0.721 121 K HN 0.225 nan 8.250 nan 0.000 0.447 122 N N 0.670 119.509 118.700 0.232 0.000 2.270 122 N HA 0.007 4.748 4.740 0.003 0.000 0.198 122 N C -0.850 174.963 175.510 0.505 0.000 1.117 122 N CA 0.049 53.280 53.050 0.302 0.000 0.845 122 N CB 0.642 39.167 38.487 0.063 0.000 0.980 122 N HN -0.139 nan 8.380 nan 0.000 0.486 123 V N 2.070 122.218 119.914 0.389 0.000 2.555 123 V HA 0.201 4.322 4.120 0.003 0.000 0.286 123 V C -0.390 175.740 176.094 0.060 0.000 1.044 123 V CA 0.362 62.910 62.300 0.414 0.000 1.026 123 V CB 0.074 32.077 31.823 0.301 0.000 0.981 123 V HN -0.006 nan 8.190 nan 0.000 0.480 124 F N 5.548 125.671 119.950 0.288 0.000 2.578 124 F HA 0.561 5.090 4.527 0.002 0.000 0.311 124 F C -2.344 173.216 175.800 -0.400 0.000 1.094 124 F CA -2.235 55.787 58.000 0.036 0.000 0.923 124 F CB 2.558 41.603 39.000 0.075 0.000 1.230 124 F HN 0.325 nan 8.300 nan 0.000 0.450 125 P HA 0.245 nan 4.420 nan 0.000 0.274 125 P C -2.697 174.390 177.300 -0.356 0.000 1.246 125 P CA -1.514 61.083 63.100 -0.838 0.000 0.795 125 P CB 0.088 31.574 31.700 -0.358 0.000 1.006 126 P HA 0.201 nan 4.420 nan 0.000 0.277 126 P C -0.662 176.625 177.300 -0.021 0.000 1.240 126 P CA -0.089 62.987 63.100 -0.040 0.000 0.798 126 P CB 0.888 32.471 31.700 -0.195 0.000 0.979 127 E N 0.502 120.732 120.200 0.050 0.000 2.156 127 E HA 0.383 4.734 4.350 0.003 0.000 0.279 127 E C -0.688 175.933 176.600 0.035 0.000 0.965 127 E CA -0.914 55.503 56.400 0.028 0.000 0.789 127 E CB 1.516 31.238 29.700 0.037 0.000 1.098 127 E HN 0.178 nan 8.360 nan 0.000 0.397 128 V N 1.820 121.733 119.914 -0.002 0.000 2.513 128 V HA 0.743 4.864 4.120 0.003 0.000 0.299 128 V C -0.258 175.823 176.094 -0.021 0.000 1.035 128 V CA -0.665 61.628 62.300 -0.012 0.000 0.889 128 V CB 1.540 33.327 31.823 -0.060 0.000 0.988 128 V HN 0.773 nan 8.190 nan 0.000 0.440 129 A N 3.787 126.602 122.820 -0.008 0.000 2.488 129 A HA 0.830 5.151 4.320 0.003 0.000 0.298 129 A C -1.160 176.362 177.584 -0.103 0.000 1.044 129 A CA -0.513 51.461 52.037 -0.104 0.000 0.693 129 A CB 1.869 20.767 19.000 -0.169 0.000 1.272 129 A HN 0.622 nan 8.150 nan 0.000 0.402 130 V N 1.985 121.794 119.914 -0.175 0.000 2.427 130 V HA 0.529 4.651 4.120 0.003 0.000 0.286 130 V C -0.891 175.046 176.094 -0.260 0.000 1.034 130 V CA -0.179 62.096 62.300 -0.042 0.000 0.893 130 V CB 0.875 32.736 31.823 0.064 0.000 0.982 130 V HN 0.672 nan 8.190 nan 0.000 0.452 131 F N 2.002 121.989 119.950 0.062 0.000 2.427 131 F HA 0.458 4.986 4.527 0.002 0.000 0.346 131 F C 0.724 176.490 175.800 -0.057 0.000 1.120 131 F CA -0.634 57.376 58.000 0.017 0.000 1.033 131 F CB 1.219 40.225 39.000 0.010 0.000 1.126 131 F HN 0.474 nan 8.300 nan 0.000 0.462 132 E N 3.962 124.199 120.200 0.062 0.000 2.354 132 E HA 0.223 4.574 4.350 0.003 0.000 0.269 132 E C -2.233 174.232 176.600 -0.224 0.000 1.036 132 E CA -1.828 54.500 56.400 -0.119 0.000 0.876 132 E CB 0.390 30.140 29.700 0.084 0.000 1.009 132 E HN 0.261 nan 8.360 nan 0.000 0.416 133 P HA -0.081 nan 4.420 nan 0.000 0.266 133 P C -0.522 176.649 177.300 -0.215 0.000 1.195 133 P CA 0.139 62.950 63.100 -0.481 0.000 0.768 133 P CB 0.584 31.750 31.700 -0.890 0.000 0.838 134 S N 2.040 117.665 115.700 -0.125 0.000 2.564 134 S HA 0.023 4.495 4.470 0.003 0.000 0.278 134 S C 1.189 175.785 174.600 -0.006 0.000 1.333 134 S CA -0.206 57.970 58.200 -0.040 0.000 1.048 134 S CB 0.183 63.360 63.200 -0.038 0.000 0.900 134 S HN 0.403 nan 8.310 nan 0.000 0.505 135 E N 3.296 123.518 120.200 0.037 0.000 2.058 135 E HA -0.164 4.188 4.350 0.003 0.000 0.194 135 E C 2.378 179.008 176.600 0.049 0.000 0.997 135 E CA 1.382 57.821 56.400 0.064 0.000 0.801 135 E CB -0.458 29.284 29.700 0.069 0.000 0.746 135 E HN 0.886 nan 8.360 nan 0.000 0.450 136 A N 1.564 124.402 122.820 0.029 0.000 1.948 136 A HA -0.296 4.026 4.320 0.003 0.000 0.220 136 A C 2.066 179.675 177.584 0.041 0.000 1.177 136 A CA 1.824 53.874 52.037 0.023 0.000 0.636 136 A CB -0.527 18.465 19.000 -0.013 0.000 0.815 136 A HN 0.288 nan 8.150 nan 0.000 0.449 137 E N -0.419 119.794 120.200 0.021 0.000 2.106 137 E HA -0.138 4.213 4.350 0.003 0.000 0.192 137 E C 1.872 178.505 176.600 0.054 0.000 0.984 137 E CA 1.061 57.479 56.400 0.031 0.000 0.806 137 E CB -0.174 29.511 29.700 -0.025 0.000 0.750 137 E HN 0.694 nan 8.360 nan 0.000 0.458 138 I N 0.729 121.329 120.570 0.049 0.000 2.202 138 I HA -0.250 3.922 4.170 0.003 0.000 0.242 138 I C 2.452 178.616 176.117 0.078 0.000 1.091 138 I CA 1.055 62.398 61.300 0.071 0.000 1.368 138 I CB -0.123 37.941 38.000 0.106 0.000 1.058 138 I HN 0.039 nan 8.210 nan 0.000 0.410 139 S N -0.719 115.032 115.700 0.086 0.000 2.383 139 S HA -0.257 4.215 4.470 0.003 0.000 0.227 139 S C 1.972 176.629 174.600 0.095 0.000 1.026 139 S CA 1.459 59.709 58.200 0.083 0.000 0.981 139 S CB -0.473 62.777 63.200 0.084 0.000 0.818 139 S HN 0.508 nan 8.310 nan 0.000 0.472 140 H N 1.212 120.288 119.070 0.010 0.000 2.448 140 H HA 0.051 4.610 4.556 0.005 0.000 0.292 140 H C 2.052 177.381 175.328 0.002 0.000 1.035 140 H CA 1.802 57.852 56.048 0.004 0.000 1.349 140 H CB 0.149 29.910 29.762 -0.002 0.000 1.425 140 H HN 0.497 nan 8.280 nan 0.000 0.539 141 T N -3.807 110.766 114.554 0.033 0.000 2.986 141 T HA 0.097 4.448 4.350 0.003 0.000 0.264 141 T C 0.497 175.193 174.700 -0.007 0.000 0.964 141 T CA 0.147 62.237 62.100 -0.016 0.000 0.895 141 T CB 0.537 69.425 68.868 0.033 0.000 1.163 141 T HN 0.225 nan 8.240 nan 0.000 0.517 142 Q N 0.042 119.852 119.800 0.017 0.000 2.362 142 Q HA -0.164 4.178 4.340 0.003 0.000 0.220 142 Q C -0.482 175.541 176.000 0.040 0.000 0.713 142 Q CA 1.413 57.236 55.803 0.032 0.000 1.345 142 Q CB -2.181 26.568 28.738 0.019 0.000 1.570 142 Q HN 0.692 nan 8.270 nan 0.000 0.701 143 K N -0.162 120.251 120.400 0.022 0.000 2.281 143 K HA 0.848 5.169 4.320 0.003 0.000 0.242 143 K C -0.635 175.949 176.600 -0.027 0.000 0.971 143 K CA -0.048 56.240 56.287 0.003 0.000 0.834 143 K CB 2.132 34.618 32.500 -0.024 0.000 1.181 143 K HN 0.140 nan 8.250 nan 0.000 0.435 144 A N 1.167 123.943 122.820 -0.074 0.000 2.353 144 A HA 0.490 4.812 4.320 0.003 0.000 0.299 144 A C -1.022 176.379 177.584 -0.305 0.000 1.089 144 A CA -0.714 51.197 52.037 -0.209 0.000 0.736 144 A CB 1.069 19.895 19.000 -0.289 0.000 1.195 144 A HN 0.565 nan 8.150 nan 0.000 0.447 145 T N 3.612 117.979 114.554 -0.312 0.000 2.770 145 T HA 0.511 4.863 4.350 0.003 0.000 0.297 145 T C -0.084 174.397 174.700 -0.364 0.000 0.997 145 T CA -0.241 61.673 62.100 -0.309 0.000 0.949 145 T CB 0.213 68.963 68.868 -0.197 0.000 0.941 145 T HN 0.405 nan 8.240 nan 0.000 0.457 146 L N 3.000 123.950 121.223 -0.455 0.000 2.436 146 L HA 0.574 4.916 4.340 0.003 0.000 0.265 146 L C 0.081 176.897 176.870 -0.090 0.000 1.168 146 L CA -0.435 54.205 54.840 -0.332 0.000 0.815 146 L CB 0.473 42.284 42.059 -0.414 0.000 1.109 146 L HN 0.330 nan 8.230 nan 0.000 0.462 147 V N 1.118 121.125 119.914 0.156 0.000 2.577 147 V HA 0.308 4.429 4.120 0.003 0.000 0.303 147 V C -0.619 175.751 176.094 0.461 0.000 1.042 147 V CA -0.652 61.817 62.300 0.282 0.000 0.872 147 V CB 1.938 33.837 31.823 0.127 0.000 0.998 147 V HN 0.927 nan 8.190 nan 0.000 0.423 148 c N 6.133 125.022 118.600 0.481 0.000 2.370 148 c HA 0.845 5.417 4.570 0.003 0.000 0.354 148 c C -0.482 173.739 174.090 0.218 0.000 1.218 148 c CA -0.372 56.109 56.329 0.254 0.000 2.154 148 c CB 0.715 43.161 42.510 -0.106 0.000 2.391 148 c HN 0.786 nan 8.230 nan 0.000 0.540 149 L N 4.824 126.170 121.223 0.206 0.000 2.504 149 L HA 0.590 4.932 4.340 0.003 0.000 0.265 149 L C -0.053 176.913 176.870 0.159 0.000 0.975 149 L CA 0.124 55.092 54.840 0.214 0.000 0.864 149 L CB 1.173 43.441 42.059 0.348 0.000 1.212 149 L HN 0.856 nan 8.230 nan 0.000 0.416 150 A N 2.706 125.613 122.820 0.146 0.000 2.274 150 A HA 0.842 5.163 4.320 0.003 0.000 0.309 150 A C -0.144 177.642 177.584 0.336 0.000 1.226 150 A CA -0.073 52.059 52.037 0.157 0.000 0.853 150 A CB 0.338 19.354 19.000 0.027 0.000 1.146 150 A HN 0.636 nan 8.150 nan 0.000 0.518 151 T N -0.973 113.766 114.554 0.308 0.000 2.909 151 T HA 0.640 4.992 4.350 0.003 0.000 0.299 151 T C 0.668 175.503 174.700 0.225 0.000 1.073 151 T CA -0.045 62.205 62.100 0.251 0.000 0.999 151 T CB 1.438 70.388 68.868 0.137 0.000 1.098 151 T HN 2.276 nan 8.240 nan 0.000 0.477 152 G N 1.330 110.178 108.800 0.080 0.000 2.179 152 G HA2 -0.200 3.761 3.960 0.003 0.000 0.257 152 G HA3 -0.200 3.761 3.960 0.003 0.000 0.257 152 G C -0.136 174.804 174.900 0.066 0.000 1.010 152 G CA 0.434 45.523 45.100 -0.017 0.000 0.736 152 G HN 1.284 nan 8.290 nan 0.000 0.513 153 F N -1.261 118.754 119.950 0.109 0.000 2.403 153 F HA 0.859 5.388 4.527 0.003 0.000 0.326 153 F C -0.273 175.793 175.800 0.442 0.000 1.081 153 F CA -2.724 55.370 58.000 0.156 0.000 1.041 153 F CB 1.168 40.185 39.000 0.029 0.000 1.234 153 F HN 0.191 nan 8.300 nan 0.000 0.503 154 Y N 2.648 123.244 120.300 0.492 0.000 2.376 154 Y HA 0.484 5.035 4.550 0.003 0.000 0.321 154 Y C -3.095 173.179 175.900 0.624 0.000 1.189 154 Y CA -2.294 56.114 58.100 0.513 0.000 1.069 154 Y CB 2.119 40.811 38.460 0.387 0.000 1.292 154 Y HN 0.512 nan 8.280 nan 0.000 0.430 155 P HA 0.223 nan 4.420 nan 0.000 0.287 155 P C -0.390 177.074 177.300 0.274 0.000 1.296 155 P CA -0.211 62.825 63.100 -0.106 0.000 0.811 155 P CB 0.944 32.486 31.700 -0.265 0.000 1.211 156 D N -2.419 117.935 120.400 -0.077 0.000 2.355 156 D HA -0.117 4.525 4.640 0.003 0.000 0.253 156 D C -0.061 176.303 176.300 0.107 0.000 1.187 156 D CA 0.380 54.330 54.000 -0.083 0.000 0.900 156 D CB -1.335 39.001 40.800 -0.773 0.000 0.915 156 D HN 0.374 nan 8.370 nan 0.000 0.516 157 H N 0.647 119.782 119.070 0.109 0.000 3.092 157 H HA 0.274 4.831 4.556 0.003 0.000 0.263 157 H C 0.008 175.435 175.328 0.164 0.000 1.611 157 H CA -0.309 55.788 56.048 0.081 0.000 1.457 157 H CB 0.145 29.907 29.762 0.000 0.000 1.731 157 H HN 0.095 nan 8.280 nan 0.000 0.532 158 V N 0.606 120.619 119.914 0.165 0.000 2.789 158 V HA 0.484 4.605 4.120 0.003 0.000 0.311 158 V C -0.386 175.750 176.094 0.070 0.000 1.073 158 V CA -1.150 61.188 62.300 0.062 0.000 0.921 158 V CB 2.806 34.495 31.823 -0.223 0.000 1.009 158 V HN 0.407 nan 8.190 nan 0.000 0.426 159 E N 3.292 123.537 120.200 0.075 0.000 2.187 159 E HA 0.690 5.041 4.350 0.003 0.000 0.268 159 E C -1.211 175.403 176.600 0.024 0.000 0.896 159 E CA -0.503 55.942 56.400 0.075 0.000 0.766 159 E CB 2.726 32.508 29.700 0.136 0.000 1.142 159 E HN 0.789 nan 8.360 nan 0.000 0.408 160 L N 2.717 123.953 121.223 0.022 0.000 2.356 160 L HA 0.551 4.892 4.340 0.003 0.000 0.277 160 L C -0.966 175.909 176.870 0.009 0.000 0.996 160 L CA -0.293 54.534 54.840 -0.022 0.000 0.822 160 L CB 1.162 43.190 42.059 -0.052 0.000 1.256 160 L HN 0.685 nan 8.230 nan 0.000 0.413 161 S N 2.047 117.752 115.700 0.008 0.000 2.599 161 S HA 0.630 5.102 4.470 0.003 0.000 0.294 161 S C -1.481 173.108 174.600 -0.018 0.000 1.094 161 S CA -0.746 57.488 58.200 0.057 0.000 0.931 161 S CB 1.349 64.664 63.200 0.191 0.000 1.093 161 S HN 0.568 nan 8.310 nan 0.000 0.488 162 W N 0.691 121.983 121.300 -0.012 0.000 2.529 162 W HA 0.639 5.303 4.660 0.007 0.000 0.321 162 W C -1.494 174.940 176.519 -0.141 0.000 1.047 162 W CA -0.360 57.004 57.345 0.032 0.000 1.216 162 W CB 1.394 30.858 29.460 0.006 0.000 1.357 162 W HN 0.666 nan 8.180 nan 0.000 0.489 163 W N 3.583 125.055 121.300 0.287 0.000 2.600 163 W HA 0.631 5.294 4.660 0.005 0.000 0.325 163 W C -1.145 175.488 176.519 0.190 0.000 1.034 163 W CA -0.908 56.537 57.345 0.166 0.000 1.226 163 W CB 1.384 30.899 29.460 0.093 0.000 1.379 163 W HN -0.184 nan 8.180 nan 0.000 0.466 164 V N 4.982 125.071 119.914 0.291 0.000 2.443 164 V HA 0.242 4.364 4.120 0.003 0.000 0.293 164 V C 0.137 176.317 176.094 0.143 0.000 1.021 164 V CA -1.045 61.371 62.300 0.194 0.000 0.848 164 V CB 1.377 33.327 31.823 0.211 0.000 0.998 164 V HN 0.746 nan 8.190 nan 0.000 0.424 165 N N 3.987 122.732 118.700 0.075 0.000 2.708 165 N HA -0.215 4.526 4.740 0.003 0.000 0.251 165 N C 1.055 176.627 175.510 0.103 0.000 1.123 165 N CA 1.507 54.593 53.050 0.060 0.000 0.739 165 N CB -0.848 37.666 38.487 0.045 0.000 1.113 165 N HN 1.551 nan 8.380 nan 0.000 0.561 166 G N -0.915 107.999 108.800 0.189 0.000 2.131 166 G HA2 -0.289 3.673 3.960 0.003 0.000 0.223 166 G HA3 -0.289 3.673 3.960 0.003 0.000 0.223 166 G C -0.149 174.959 174.900 0.348 0.000 0.990 166 G CA 0.605 45.837 45.100 0.220 0.000 0.671 166 G HN 0.480 nan 8.290 nan 0.000 0.521 167 K N 0.090 120.690 120.400 0.334 0.000 2.513 167 K HA 0.367 4.689 4.320 0.003 0.000 0.251 167 K C -0.359 176.164 176.600 -0.129 0.000 0.939 167 K CA -0.745 55.641 56.287 0.165 0.000 0.793 167 K CB 1.978 34.518 32.500 0.067 0.000 1.241 167 K HN 0.219 nan 8.250 nan 0.000 0.431 168 E N 3.003 122.786 120.200 -0.695 0.000 2.366 168 E HA 0.080 4.432 4.350 0.003 0.000 0.266 168 E C -0.370 175.834 176.600 -0.660 0.000 1.015 168 E CA -0.434 55.295 56.400 -1.119 0.000 0.906 168 E CB 0.630 29.390 29.700 -1.566 0.000 0.979 168 E HN 0.362 nan 8.360 nan 0.000 0.443 169 V N 2.839 122.453 119.914 -0.500 0.000 2.834 169 V HA 0.328 4.449 4.120 0.003 0.000 0.313 169 V C 0.289 176.092 176.094 -0.484 0.000 1.060 169 V CA -0.397 61.685 62.300 -0.364 0.000 0.989 169 V CB 1.691 33.425 31.823 -0.148 0.000 1.041 169 V HN 0.799 nan 8.190 nan 0.000 0.459 170 H N 0.124 119.151 119.070 -0.072 0.000 3.067 170 H HA 0.313 4.870 4.556 0.001 0.000 0.241 170 H C 1.286 176.580 175.328 -0.056 0.000 0.961 170 H CA 0.656 56.675 56.048 -0.049 0.000 1.123 170 H CB 0.642 30.376 29.762 -0.048 0.000 1.448 170 H HN 0.701 nan 8.280 nan 0.000 0.457 171 S N 0.273 115.989 115.700 0.026 0.000 2.549 171 S HA 0.277 4.749 4.470 0.003 0.000 0.286 171 S C 1.216 175.766 174.600 -0.083 0.000 1.314 171 S CA 0.854 59.035 58.200 -0.032 0.000 1.062 171 S CB -0.021 63.141 63.200 -0.063 0.000 0.865 171 S HN 0.786 nan 8.310 nan 0.000 0.498 172 G N 2.938 111.689 108.800 -0.083 0.000 2.283 172 G HA2 -0.193 3.768 3.960 0.003 0.000 0.280 172 G HA3 -0.193 3.768 3.960 0.003 0.000 0.280 172 G C -0.043 174.761 174.900 -0.161 0.000 1.029 172 G CA 0.348 45.374 45.100 -0.123 0.000 0.840 172 G HN 0.860 nan 8.290 nan 0.000 0.505 173 V N -0.867 118.994 119.914 -0.089 0.000 2.667 173 V HA 0.765 4.886 4.120 0.003 0.000 0.308 173 V C 0.394 176.506 176.094 0.029 0.000 1.048 173 V CA -0.659 61.608 62.300 -0.056 0.000 0.928 173 V CB 2.106 33.979 31.823 0.083 0.000 1.004 173 V HN 0.480 nan 8.190 nan 0.000 0.444 174 C N 2.480 121.833 119.300 0.088 0.000 2.783 174 C HA 0.822 5.284 4.460 0.003 0.000 0.312 174 C C -0.218 174.878 174.990 0.177 0.000 1.182 174 C CA -0.088 58.990 59.018 0.100 0.000 1.432 174 C CB 1.753 29.525 27.740 0.053 0.000 1.933 174 C HN 1.011 nan 8.230 nan 0.000 0.473 175 T N 3.149 117.784 114.554 0.135 0.000 2.952 175 T HA 0.341 4.693 4.350 0.003 0.000 0.305 175 T C -1.365 173.391 174.700 0.093 0.000 1.064 175 T CA -0.595 61.585 62.100 0.132 0.000 1.008 175 T CB 1.371 70.316 68.868 0.129 0.000 1.078 175 T HN 0.644 nan 8.240 nan 0.000 0.459 176 D N 3.091 123.546 120.400 0.091 0.000 2.478 176 D HA 0.100 4.741 4.640 0.003 0.000 0.234 176 D C -1.321 175.019 176.300 0.068 0.000 1.154 176 D CA -1.373 52.673 54.000 0.075 0.000 0.874 176 D CB 0.482 41.332 40.800 0.084 0.000 1.198 176 D HN 0.201 nan 8.370 nan 0.000 0.455 177 P HA -0.088 nan 4.420 nan 0.000 0.217 177 P C 0.081 177.410 177.300 0.048 0.000 1.150 177 P CA 1.228 64.354 63.100 0.043 0.000 0.832 177 P CB 0.357 32.076 31.700 0.032 0.000 0.787 178 Q N -0.805 119.031 119.800 0.060 0.000 2.342 178 Q HA 0.429 4.770 4.340 0.003 0.000 0.267 178 Q C -2.546 173.519 176.000 0.109 0.000 1.038 178 Q CA -2.495 53.351 55.803 0.071 0.000 0.832 178 Q CB 0.775 29.555 28.738 0.070 0.000 1.323 178 Q HN 0.019 nan 8.270 nan 0.000 0.448 179 P HA 0.216 nan 4.420 nan 0.000 0.274 179 P C -0.714 176.718 177.300 0.220 0.000 1.260 179 P CA -0.335 62.895 63.100 0.217 0.000 0.793 179 P CB 0.416 32.264 31.700 0.246 0.000 1.048 180 L N -2.973 118.386 121.223 0.226 0.000 2.388 180 L HA 0.626 4.967 4.340 0.003 0.000 0.264 180 L C -0.649 176.269 176.870 0.081 0.000 0.998 180 L CA -1.179 53.754 54.840 0.154 0.000 0.817 180 L CB 2.017 44.126 42.059 0.082 0.000 1.338 180 L HN 0.041 nan 8.230 nan 0.000 0.414 181 K N 1.769 122.151 120.400 -0.030 0.000 2.412 181 K HA 0.101 4.422 4.320 0.003 0.000 0.281 181 K C 0.363 176.867 176.600 -0.159 0.000 1.027 181 K CA 0.039 56.182 56.287 -0.240 0.000 0.989 181 K CB 1.114 33.477 32.500 -0.228 0.000 0.935 181 K HN 0.723 nan 8.250 nan 0.000 0.475 182 E N 1.961 122.041 120.200 -0.201 0.000 2.274 182 E HA -0.141 4.211 4.350 0.003 0.000 0.194 182 E C -0.181 176.348 176.600 -0.119 0.000 0.996 182 E CA 0.907 57.227 56.400 -0.132 0.000 0.840 182 E CB 0.285 29.903 29.700 -0.136 0.000 0.772 182 E HN 0.437 nan 8.360 nan 0.000 0.491 183 Q N -0.384 119.329 119.800 -0.144 0.000 2.533 183 Q HA 0.136 4.478 4.340 0.003 0.000 0.251 183 Q C -2.231 173.704 176.000 -0.108 0.000 0.966 183 Q CA -1.575 54.162 55.803 -0.111 0.000 0.714 183 Q CB 1.931 30.603 28.738 -0.110 0.000 1.284 183 Q HN -0.062 nan 8.270 nan 0.000 0.478 184 P HA -0.165 nan 4.420 nan 0.000 0.218 184 P C 0.800 178.072 177.300 -0.047 0.000 1.149 184 P CA 1.051 64.115 63.100 -0.060 0.000 0.817 184 P CB 0.402 32.080 31.700 -0.037 0.000 0.785 185 A N -0.683 122.111 122.820 -0.045 0.000 1.897 185 A HA -0.018 4.304 4.320 0.003 0.000 0.215 185 A C 1.184 178.747 177.584 -0.035 0.000 1.181 185 A CA 0.631 52.648 52.037 -0.033 0.000 0.620 185 A CB -1.260 17.722 19.000 -0.030 0.000 0.821 185 A HN 0.106 nan 8.150 nan 0.000 0.443 186 L N 0.521 121.712 121.223 -0.053 0.000 2.416 186 L HA 0.094 4.436 4.340 0.003 0.000 0.272 186 L C 1.296 178.135 176.870 -0.052 0.000 1.161 186 L CA -0.513 54.294 54.840 -0.055 0.000 0.845 186 L CB 0.333 42.346 42.059 -0.077 0.000 1.119 186 L HN 0.243 nan 8.230 nan 0.000 0.464 187 N N 1.137 119.822 118.700 -0.026 0.000 2.376 187 N HA -0.122 4.619 4.740 0.003 0.000 0.177 187 N C 0.886 176.414 175.510 0.030 0.000 1.024 187 N CA 0.733 53.788 53.050 0.009 0.000 0.893 187 N CB 0.209 38.714 38.487 0.029 0.000 0.980 187 N HN 0.688 nan 8.380 nan 0.000 0.439 188 D N -1.493 118.889 120.400 -0.029 0.000 2.427 188 D HA 0.034 4.676 4.640 0.003 0.000 0.224 188 D C -0.007 176.121 176.300 -0.287 0.000 1.157 188 D CA -0.145 53.799 54.000 -0.093 0.000 0.828 188 D CB -0.279 40.435 40.800 -0.143 0.000 0.974 188 D HN -0.117 nan 8.370 nan 0.000 0.498 189 S N 0.518 116.098 115.700 -0.200 0.000 2.559 189 S HA 0.023 4.495 4.470 0.003 0.000 0.282 189 S C 0.602 174.987 174.600 -0.358 0.000 1.336 189 S CA -0.326 57.704 58.200 -0.284 0.000 1.037 189 S CB 0.719 63.752 63.200 -0.278 0.000 0.853 189 S HN 0.185 nan 8.310 nan 0.000 0.523 190 R N 1.404 121.712 120.500 -0.320 0.000 2.577 190 R HA 0.343 4.685 4.340 0.003 0.000 0.269 190 R C -0.892 175.149 176.300 -0.431 0.000 1.084 190 R CA -0.222 55.738 56.100 -0.232 0.000 1.163 190 R CB 0.347 30.535 30.300 -0.187 0.000 1.100 190 R HN 0.623 nan 8.270 nan 0.000 0.547 191 Y N -0.997 119.056 120.300 -0.412 0.000 2.587 191 Y HA 0.614 5.165 4.550 0.003 0.000 0.337 191 Y C 0.004 175.493 175.900 -0.685 0.000 1.065 191 Y CA -0.773 56.972 58.100 -0.591 0.000 1.126 191 Y CB 2.229 40.216 38.460 -0.788 0.000 1.279 191 Y HN 0.652 nan 8.280 nan 0.000 0.489 192 A N 1.725 124.509 122.820 -0.060 0.000 2.515 192 A HA 0.767 5.088 4.320 0.003 0.000 0.298 192 A C -2.385 175.407 177.584 0.346 0.000 1.059 192 A CA -0.591 51.577 52.037 0.219 0.000 0.698 192 A CB 1.605 20.683 19.000 0.129 0.000 1.289 192 A HN 0.594 nan 8.150 nan 0.000 0.404 193 L N 1.847 123.325 121.223 0.424 0.000 2.409 193 L HA 0.745 5.086 4.340 0.003 0.000 0.272 193 L C 0.148 177.127 176.870 0.183 0.000 0.980 193 L CA 0.101 55.109 54.840 0.280 0.000 0.826 193 L CB 1.968 44.195 42.059 0.281 0.000 1.268 193 L HN 0.967 nan 8.230 nan 0.000 0.407 194 S N 3.199 118.985 115.700 0.143 0.000 2.690 194 S HA 0.909 5.381 4.470 0.003 0.000 0.291 194 S C -0.410 174.275 174.600 0.142 0.000 1.138 194 S CA -0.300 57.977 58.200 0.128 0.000 1.013 194 S CB 1.650 64.908 63.200 0.096 0.000 1.053 194 S HN 0.891 nan 8.310 nan 0.000 0.539 195 S N 0.286 116.103 115.700 0.194 0.000 2.533 195 S HA 0.602 5.073 4.470 0.003 0.000 0.271 195 S C -1.541 173.322 174.600 0.439 0.000 1.143 195 S CA -0.840 57.544 58.200 0.306 0.000 0.891 195 S CB 1.128 64.509 63.200 0.302 0.000 1.105 195 S HN 0.836 nan 8.310 nan 0.000 0.468 196 R N 1.635 122.335 120.500 0.334 0.000 2.637 196 R HA 0.723 5.065 4.340 0.003 0.000 0.291 196 R C -1.475 174.697 176.300 -0.213 0.000 0.963 196 R CA -0.755 55.410 56.100 0.109 0.000 0.901 196 R CB 1.754 32.059 30.300 0.009 0.000 1.160 196 R HN 0.432 nan 8.270 nan 0.000 0.457 197 L N 2.306 123.147 121.223 -0.635 0.000 2.372 197 L HA 0.481 4.823 4.340 0.003 0.000 0.274 197 L C -1.038 175.496 176.870 -0.560 0.000 0.988 197 L CA -0.305 53.990 54.840 -0.908 0.000 0.833 197 L CB 1.399 42.377 42.059 -1.803 0.000 1.236 197 L HN 0.540 nan 8.230 nan 0.000 0.410 198 R N 4.487 124.767 120.500 -0.368 0.000 2.445 198 R HA 0.850 5.191 4.340 0.003 0.000 0.308 198 R C -1.173 174.995 176.300 -0.220 0.000 0.961 198 R CA -0.512 55.429 56.100 -0.265 0.000 0.862 198 R CB 1.461 31.653 30.300 -0.181 0.000 1.144 198 R HN 0.610 nan 8.270 nan 0.000 0.447 199 V N 0.172 119.984 119.914 -0.170 0.000 3.156 199 V HA 0.599 4.720 4.120 0.003 0.000 0.311 199 V C -0.090 176.005 176.094 0.001 0.000 1.208 199 V CA -1.072 61.166 62.300 -0.103 0.000 1.063 199 V CB 1.510 33.281 31.823 -0.087 0.000 1.098 199 V HN 0.871 nan 8.190 nan 0.000 0.452 200 S N 0.636 116.372 115.700 0.060 0.000 2.572 200 S HA 0.485 4.957 4.470 0.003 0.000 0.279 200 S C 1.365 176.096 174.600 0.218 0.000 1.341 200 S CA 0.158 58.429 58.200 0.120 0.000 1.043 200 S CB 0.973 64.251 63.200 0.129 0.000 0.887 200 S HN 1.969 nan 8.310 nan 0.000 0.516 201 A N 2.983 125.908 122.820 0.174 0.000 1.869 201 A HA -0.148 4.173 4.320 0.003 0.000 0.218 201 A C 2.537 180.285 177.584 0.273 0.000 1.203 201 A CA 2.599 54.775 52.037 0.232 0.000 0.638 201 A CB -2.277 16.820 19.000 0.162 0.000 0.831 201 A HN 1.367 nan 8.150 nan 0.000 0.450 202 T N -3.406 111.270 114.554 0.203 0.000 2.849 202 T HA -0.189 4.162 4.350 0.003 0.000 0.270 202 T C 1.650 176.471 174.700 0.202 0.000 1.066 202 T CA 1.590 63.789 62.100 0.165 0.000 1.130 202 T CB -0.524 68.419 68.868 0.125 0.000 0.864 202 T HN 0.354 nan 8.240 nan 0.000 0.481 203 F N 0.619 120.662 119.950 0.156 0.000 2.128 203 F HA 0.106 4.634 4.527 0.002 0.000 0.295 203 F C 2.340 178.330 175.800 0.316 0.000 1.100 203 F CA 1.026 59.145 58.000 0.197 0.000 1.260 203 F CB -0.289 38.827 39.000 0.193 0.000 1.009 203 F HN 0.280 nan 8.300 nan 0.000 0.476 204 W N 1.248 122.746 121.300 0.329 0.000 2.402 204 W HA -0.177 4.482 4.660 -0.001 0.000 0.286 204 W C 1.645 178.260 176.519 0.161 0.000 1.221 204 W CA 1.257 58.755 57.345 0.255 0.000 1.257 204 W CB -0.481 29.035 29.460 0.094 0.000 1.120 204 W HN 0.154 nan 8.180 nan 0.000 0.551 205 Q N 0.482 120.255 119.800 -0.045 0.000 2.364 205 Q HA -0.137 4.204 4.340 0.003 0.000 0.207 205 Q C 0.650 176.536 176.000 -0.191 0.000 0.970 205 Q CA 0.505 56.199 55.803 -0.182 0.000 0.888 205 Q CB -0.324 28.412 28.738 -0.004 0.000 0.951 205 Q HN -0.012 nan 8.270 nan 0.000 0.469 206 N N 1.149 119.752 118.700 -0.162 0.000 2.420 206 N HA 0.006 4.747 4.740 0.003 0.000 0.262 206 N C -1.924 173.482 175.510 -0.173 0.000 1.144 206 N CA -1.720 51.230 53.050 -0.167 0.000 0.952 206 N CB 1.105 39.462 38.487 -0.216 0.000 1.081 206 N HN -0.054 nan 8.380 nan 0.000 0.480 207 P HA -0.077 nan 4.420 nan 0.000 0.223 207 P C 1.010 178.320 177.300 0.016 0.000 1.151 207 P CA 0.692 63.745 63.100 -0.080 0.000 0.787 207 P CB 0.484 32.125 31.700 -0.099 0.000 0.788 208 R N -0.470 120.015 120.500 -0.024 0.000 2.152 208 R HA 0.023 4.364 4.340 0.003 0.000 0.232 208 R C 0.569 176.910 176.300 0.069 0.000 1.117 208 R CA 0.577 56.694 56.100 0.028 0.000 0.981 208 R CB -0.658 29.623 30.300 -0.032 0.000 0.870 208 R HN 0.284 nan 8.270 nan 0.000 0.451 209 N N 1.174 119.814 118.700 -0.100 0.000 2.513 209 N HA -0.037 4.705 4.740 0.003 0.000 0.268 209 N C -0.512 174.761 175.510 -0.395 0.000 1.180 209 N CA 0.324 53.175 53.050 -0.331 0.000 0.948 209 N CB 0.682 38.779 38.487 -0.651 0.000 1.083 209 N HN 0.154 nan 8.380 nan 0.000 0.455 210 H N 1.188 119.841 119.070 -0.695 0.000 2.489 210 H HA 0.473 5.030 4.556 0.002 0.000 0.343 210 H C -1.277 173.554 175.328 -0.828 0.000 1.086 210 H CA -0.597 54.900 56.048 -0.918 0.000 1.198 210 H CB 0.410 29.604 29.762 -0.947 0.000 1.490 210 H HN 0.328 nan 8.280 nan 0.000 0.504 211 F N 3.814 123.333 119.950 -0.718 0.000 2.493 211 F HA 0.479 5.006 4.527 0.000 0.000 0.329 211 F C 0.029 175.594 175.800 -0.392 0.000 1.126 211 F CA -0.856 56.988 58.000 -0.260 0.000 0.937 211 F CB 1.649 40.688 39.000 0.066 0.000 1.146 211 F HN 0.374 nan 8.300 nan 0.000 0.442 212 R N 2.364 122.949 120.500 0.141 0.000 2.538 212 R HA 0.594 4.936 4.340 0.003 0.000 0.292 212 R C -1.748 174.641 176.300 0.148 0.000 1.008 212 R CA -0.477 55.687 56.100 0.106 0.000 0.896 212 R CB 1.578 31.942 30.300 0.106 0.000 1.187 212 R HN 0.912 nan 8.270 nan 0.000 0.440 213 c N 4.066 122.606 118.600 -0.101 0.000 2.347 213 c HA 0.373 4.945 4.570 0.003 0.000 0.353 213 c C -0.292 173.668 174.090 -0.218 0.000 1.273 213 c CA -0.111 55.963 56.329 -0.425 0.000 1.861 213 c CB 0.737 42.832 42.510 -0.693 0.000 2.420 213 c HN 0.851 nan 8.230 nan 0.000 0.542 214 Q N 4.472 124.186 119.800 -0.144 0.000 2.325 214 Q HA 0.643 4.984 4.340 0.003 0.000 0.270 214 Q C -1.605 174.342 176.000 -0.088 0.000 1.020 214 Q CA -0.426 55.324 55.803 -0.088 0.000 0.785 214 Q CB 1.743 30.459 28.738 -0.036 0.000 1.259 214 Q HN 0.692 nan 8.270 nan 0.000 0.452 215 V N 3.950 123.797 119.914 -0.111 0.000 2.409 215 V HA 0.245 4.366 4.120 0.003 0.000 0.291 215 V C -0.494 175.542 176.094 -0.097 0.000 1.020 215 V CA -0.743 61.490 62.300 -0.112 0.000 0.848 215 V CB 1.598 33.327 31.823 -0.157 0.000 0.990 215 V HN 0.753 nan 8.190 nan 0.000 0.430 216 Q N 4.079 123.826 119.800 -0.087 0.000 2.296 216 Q HA 0.506 4.847 4.340 0.003 0.000 0.257 216 Q C -1.334 174.553 176.000 -0.187 0.000 0.942 216 Q CA -0.131 55.578 55.803 -0.157 0.000 0.939 216 Q CB 1.250 29.884 28.738 -0.174 0.000 1.198 216 Q HN 0.624 nan 8.270 nan 0.000 0.429 217 F N 4.432 124.159 119.950 -0.372 0.000 2.469 217 F HA 0.509 5.037 4.527 0.002 0.000 0.332 217 F C -1.737 173.826 175.800 -0.396 0.000 1.103 217 F CA -0.875 56.950 58.000 -0.291 0.000 0.979 217 F CB 0.993 39.889 39.000 -0.172 0.000 1.137 217 F HN 0.558 nan 8.300 nan 0.000 0.463 218 Y N 4.875 124.586 120.300 -0.981 0.000 2.331 218 Y HA 0.600 5.152 4.550 0.002 0.000 0.338 218 Y C 0.606 175.784 175.900 -1.203 0.000 0.976 218 Y CA 0.002 57.618 58.100 -0.808 0.000 1.137 218 Y CB 1.537 39.749 38.460 -0.415 0.000 1.172 218 Y HN 0.801 nan 8.280 nan 0.000 0.478 219 G N 2.013 110.464 108.800 -0.582 0.000 3.324 219 G HA2 0.431 4.393 3.960 0.003 0.000 0.188 219 G HA3 0.431 4.393 3.960 0.003 0.000 0.188 219 G C -1.108 173.713 174.900 -0.133 0.000 1.384 219 G CA -0.574 44.345 45.100 -0.301 0.000 0.841 219 G HN 0.266 nan 8.290 nan 0.000 0.758 220 L N 1.079 122.256 121.223 -0.078 0.000 2.416 220 L HA 0.638 4.979 4.340 0.003 0.000 0.262 220 L C 0.991 177.827 176.870 -0.058 0.000 1.093 220 L CA -0.265 54.539 54.840 -0.061 0.000 0.801 220 L CB 1.736 43.755 42.059 -0.066 0.000 1.191 220 L HN 0.655 nan 8.230 nan 0.000 0.459 221 S N -0.952 114.726 115.700 -0.037 0.000 2.795 221 S HA 0.442 4.913 4.470 0.003 0.000 0.308 221 S C 0.824 175.411 174.600 -0.021 0.000 1.098 221 S CA -0.581 57.602 58.200 -0.029 0.000 0.934 221 S CB 0.657 63.844 63.200 -0.021 0.000 1.300 221 S HN 0.591 nan 8.310 nan 0.000 0.566 222 E N 1.188 121.379 120.200 -0.015 0.000 2.026 222 E HA -0.180 4.172 4.350 0.003 0.000 0.206 222 E C 0.510 177.111 176.600 0.002 0.000 1.028 222 E CA 1.387 57.782 56.400 -0.008 0.000 0.845 222 E CB -0.395 29.301 29.700 -0.006 0.000 0.772 222 E HN 0.574 nan 8.360 nan 0.000 0.462 223 N N 1.952 120.654 118.700 0.003 0.000 3.259 223 N HA 0.014 4.756 4.740 0.003 0.000 0.308 223 N C -1.178 174.344 175.510 0.019 0.000 1.334 223 N CA 0.001 53.057 53.050 0.011 0.000 1.202 223 N CB 0.234 38.723 38.487 0.003 0.000 1.485 223 N HN 0.079 nan 8.380 nan 0.000 0.549 224 D N 0.780 121.201 120.400 0.035 0.000 2.492 224 D HA 0.082 4.723 4.640 0.003 0.000 0.248 224 D C -0.179 176.187 176.300 0.110 0.000 1.101 224 D CA -0.334 53.704 54.000 0.063 0.000 0.840 224 D CB 1.512 42.347 40.800 0.059 0.000 1.209 224 D HN 0.192 nan 8.370 nan 0.000 0.524 225 E N 2.389 122.653 120.200 0.107 0.000 2.366 225 E HA 0.051 4.402 4.350 0.003 0.000 0.266 225 E C -0.891 175.842 176.600 0.222 0.000 1.015 225 E CA -0.256 56.215 56.400 0.119 0.000 0.906 225 E CB 0.773 30.507 29.700 0.058 0.000 0.979 225 E HN 0.423 nan 8.360 nan 0.000 0.443 226 W N 6.009 127.304 121.300 -0.009 0.000 2.631 226 W HA 0.133 4.795 4.660 0.003 0.000 0.321 226 W C -0.306 176.207 176.519 -0.010 0.000 1.004 226 W CA -0.472 56.866 57.345 -0.012 0.000 1.291 226 W CB 1.544 30.996 29.460 -0.014 0.000 1.300 226 W HN 0.695 nan 8.180 nan 0.000 0.422 227 T N -0.335 113.993 114.554 -0.376 0.000 2.990 227 T HA 0.068 4.420 4.350 0.003 0.000 0.250 227 T C 0.818 175.286 174.700 -0.387 0.000 1.041 227 T CA 0.131 62.068 62.100 -0.271 0.000 1.010 227 T CB 0.410 69.165 68.868 -0.188 0.000 1.003 227 T HN 0.282 nan 8.240 nan 0.000 0.499 228 Q N 1.755 121.067 119.800 -0.813 0.000 2.651 228 Q HA 0.170 4.512 4.340 0.003 0.000 0.224 228 Q C 0.685 176.566 176.000 -0.198 0.000 1.094 228 Q CA -0.090 55.354 55.803 -0.599 0.000 1.018 228 Q CB 0.485 28.673 28.738 -0.917 0.000 1.292 228 Q HN 0.180 nan 8.270 nan 0.000 0.588 229 D N 0.244 120.620 120.400 -0.040 0.000 2.144 229 D HA -0.045 4.596 4.640 0.003 0.000 0.207 229 D C 0.317 176.719 176.300 0.170 0.000 0.970 229 D CA 0.517 54.555 54.000 0.063 0.000 0.853 229 D CB 0.398 41.222 40.800 0.040 0.000 1.007 229 D HN 0.457 nan 8.370 nan 0.000 0.469 230 R N 0.662 121.294 120.500 0.220 0.000 2.905 230 R HA 0.363 4.704 4.340 0.003 0.000 0.273 230 R C 0.325 176.797 176.300 0.287 0.000 1.033 230 R CA -0.263 55.980 56.100 0.238 0.000 1.182 230 R CB 0.106 30.548 30.300 0.237 0.000 1.097 230 R HN -0.112 nan 8.270 nan 0.000 0.504 231 A N 1.183 124.076 122.820 0.120 0.000 2.483 231 A HA 0.045 4.367 4.320 0.003 0.000 0.238 231 A C 0.041 177.475 177.584 -0.250 0.000 1.070 231 A CA -0.255 51.778 52.037 -0.006 0.000 0.770 231 A CB 0.125 19.108 19.000 -0.028 0.000 1.008 231 A HN 0.710 nan 8.150 nan 0.000 0.497 232 K N 2.894 123.014 120.400 -0.467 0.000 2.412 232 K HA 0.157 4.479 4.320 0.003 0.000 0.284 232 K C -2.045 174.169 176.600 -0.643 0.000 1.046 232 K CA -1.283 54.407 56.287 -0.995 0.000 0.999 232 K CB 0.442 32.540 32.500 -0.671 0.000 0.941 232 K HN 0.423 nan 8.250 nan 0.000 0.474 233 P HA 0.004 nan 4.420 nan 0.000 0.225 233 P C -0.093 177.145 177.300 -0.103 0.000 1.768 233 P CA -0.323 62.587 63.100 -0.316 0.000 0.943 233 P CB -0.352 31.162 31.700 -0.311 0.000 1.936 234 V N -1.308 118.525 119.914 -0.135 0.000 3.237 234 V HA 0.193 4.314 4.120 0.003 0.000 0.305 234 V C 0.663 176.766 176.094 0.016 0.000 1.096 234 V CA -0.141 62.114 62.300 -0.074 0.000 1.130 234 V CB -0.732 31.034 31.823 -0.094 0.000 1.048 234 V HN 0.141 nan 8.190 nan 0.000 0.484 235 T N 4.585 119.103 114.554 -0.060 0.000 2.793 235 T HA 0.365 4.717 4.350 0.003 0.000 0.289 235 T C 0.035 174.681 174.700 -0.090 0.000 0.956 235 T CA 0.313 62.336 62.100 -0.130 0.000 1.177 235 T CB -0.507 68.278 68.868 -0.138 0.000 0.897 235 T HN 1.024 nan 8.240 nan 0.000 0.533 236 Q N 2.691 122.460 119.800 -0.053 0.000 2.565 236 Q HA 0.651 4.992 4.340 0.003 0.000 0.294 236 Q C -1.559 174.400 176.000 -0.068 0.000 1.005 236 Q CA -1.120 54.656 55.803 -0.045 0.000 0.771 236 Q CB 1.403 30.140 28.738 -0.002 0.000 1.486 236 Q HN 0.485 nan 8.270 nan 0.000 0.422 237 I N 1.573 122.095 120.570 -0.080 0.000 2.354 237 I HA 0.448 4.620 4.170 0.003 0.000 0.292 237 I C -0.830 175.238 176.117 -0.081 0.000 0.989 237 I CA -1.154 60.091 61.300 -0.092 0.000 1.188 237 I CB 1.930 39.863 38.000 -0.112 0.000 1.342 237 I HN 0.387 nan 8.210 nan 0.000 0.457 238 V N 4.778 124.642 119.914 -0.083 0.000 2.495 238 V HA 0.492 4.613 4.120 0.003 0.000 0.298 238 V C -0.095 175.942 176.094 -0.095 0.000 1.031 238 V CA -0.413 61.838 62.300 -0.082 0.000 0.871 238 V CB 1.680 33.455 31.823 -0.080 0.000 0.988 238 V HN 0.733 nan 8.190 nan 0.000 0.432 239 S N 2.192 117.839 115.700 -0.088 0.000 2.526 239 S HA 0.895 5.366 4.470 0.003 0.000 0.293 239 S C -0.198 174.362 174.600 -0.067 0.000 1.092 239 S CA -0.327 57.816 58.200 -0.094 0.000 0.980 239 S CB 1.953 65.089 63.200 -0.106 0.000 1.048 239 S HN 1.127 nan 8.310 nan 0.000 0.483 240 A N 2.161 124.937 122.820 -0.073 0.000 2.386 240 A HA 0.930 5.252 4.320 0.003 0.000 0.308 240 A C -0.818 176.750 177.584 -0.027 0.000 1.128 240 A CA -0.757 51.252 52.037 -0.045 0.000 0.789 240 A CB 1.191 20.156 19.000 -0.059 0.000 1.325 240 A HN 0.857 nan 8.150 nan 0.000 0.437 241 E N -0.622 119.581 120.200 0.005 0.000 2.412 241 E HA 0.749 5.101 4.350 0.003 0.000 0.279 241 E C -0.944 175.676 176.600 0.033 0.000 0.984 241 E CA -0.932 55.462 56.400 -0.010 0.000 0.788 241 E CB 1.963 31.662 29.700 -0.003 0.000 1.277 241 E HN 1.313 nan 8.360 nan 0.000 0.455 242 A N 1.119 123.932 122.820 -0.012 0.000 2.572 242 A HA 0.686 5.007 4.320 0.003 0.000 0.295 242 A C -2.082 175.580 177.584 0.131 0.000 1.072 242 A CA -0.895 51.255 52.037 0.188 0.000 0.691 242 A CB 0.839 20.047 19.000 0.347 0.000 1.291 242 A HN 0.571 nan 8.150 nan 0.000 0.404 243 W N 0.424 121.904 121.300 0.299 0.000 2.647 243 W HA 0.599 5.260 4.660 0.002 0.000 0.353 243 W C 0.845 177.405 176.519 0.069 0.000 1.080 243 W CA 0.103 57.569 57.345 0.202 0.000 1.208 243 W CB 1.416 30.926 29.460 0.083 0.000 1.396 243 W HN 1.046 nan 8.180 nan 0.000 0.573 244 G N 1.013 109.925 108.800 0.186 0.000 2.634 244 G HA2 0.609 4.571 3.960 0.003 0.000 0.255 244 G HA3 0.609 4.571 3.960 0.003 0.000 0.255 244 G C -0.757 173.850 174.900 -0.488 0.000 1.205 244 G CA -0.577 44.255 45.100 -0.446 0.000 0.884 244 G HN 0.438 nan 8.290 nan 0.000 0.549 245 R N -0.726 119.327 120.500 -0.744 0.000 2.604 245 R HA 0.413 4.754 4.340 0.003 0.000 0.270 245 R C 0.413 176.540 176.300 -0.287 0.000 1.052 245 R CA -0.367 55.506 56.100 -0.378 0.000 0.902 245 R CB 1.922 32.075 30.300 -0.246 0.000 1.233 245 R HN 0.560 nan 8.270 nan 0.000 0.455 246 A N 1.472 124.203 122.820 -0.148 0.000 2.169 246 A HA 0.094 4.415 4.320 0.003 0.000 0.212 246 A C 0.193 177.759 177.584 -0.029 0.000 1.153 246 A CA 1.379 53.370 52.037 -0.077 0.000 0.756 246 A CB -0.292 18.675 19.000 -0.055 0.000 0.813 246 A HN 0.895 nan 8.150 nan 0.000 0.471 247 D N 0.000 120.383 120.400 -0.028 0.000 6.856 247 D HA 0.000 4.642 4.640 0.003 0.000 0.175 247 D CA 0.000 54.008 54.000 0.014 0.000 0.868 247 D CB 0.000 40.828 40.800 0.046 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683