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 2wdi_1_Z DATA FIRST_RESID 3 DATA SEQUENCE YRLKAYYREG EKPSALRRAG KLPGVMYNRH LNRKVYVDLV EFDKVFRQAS DATA SEQUENCE IHHVIVLELP DGQSLPTLVR QVNLDKRRRR PEHVDFFVLS DEPVEMYVPL DATA SEQUENCE RFVGTPAGVR AGGVLQEIHR DILVKVSPRN IPEFIEVDVS GLEIGDSLHA DATA SEQUENCE SDLKLPPGVE LAVSPEETIA AVVPPED 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.852 175.900 -0.079 0.000 1.272 3 Y CA 0.000 58.063 58.100 -0.062 0.000 1.940 3 Y CB 0.000 38.426 38.460 -0.057 0.000 1.050 4 R N 0.642 121.216 120.500 0.122 0.000 2.825 4 R HA 0.654 4.994 4.340 0.000 0.000 0.274 4 R C -2.831 173.452 176.300 -0.029 0.000 1.026 4 R CA -0.613 55.480 56.100 -0.012 0.000 0.867 4 R CB 1.959 32.234 30.300 -0.041 0.000 1.268 4 R HN 0.793 nan 8.270 nan 0.000 0.491 5 L N 1.595 122.767 121.223 -0.086 0.000 2.700 5 L HA 0.351 4.691 4.340 0.000 0.000 0.255 5 L C -1.476 175.329 176.870 -0.109 0.000 0.933 5 L CA -0.473 54.326 54.840 -0.068 0.000 0.920 5 L CB 1.895 43.934 42.059 -0.033 0.000 1.472 5 L HN 0.663 nan 8.230 nan 0.000 0.426 6 K N 3.143 123.481 120.400 -0.104 0.000 2.473 6 K HA 0.437 4.757 4.320 0.000 0.000 0.277 6 K C -0.164 176.304 176.600 -0.221 0.000 1.052 6 K CA 0.871 57.019 56.287 -0.231 0.000 1.114 6 K CB 0.212 32.559 32.500 -0.256 0.000 0.869 6 K HN 0.674 nan 8.250 nan 0.000 0.481 7 A N 3.564 126.151 122.820 -0.389 0.000 2.322 7 A HA 0.710 5.030 4.320 0.000 0.000 0.327 7 A C -1.360 175.900 177.584 -0.540 0.000 1.134 7 A CA -0.677 51.213 52.037 -0.245 0.000 0.831 7 A CB 0.662 19.532 19.000 -0.217 0.000 1.288 7 A HN 0.568 nan 8.150 nan 0.000 0.472 8 Y N -1.331 118.690 120.300 -0.464 0.000 2.492 8 Y HA 0.369 4.919 4.550 0.000 0.000 0.346 8 Y C -0.566 175.236 175.900 -0.164 0.000 0.997 8 Y CA -0.994 56.860 58.100 -0.409 0.000 1.025 8 Y CB 1.199 39.294 38.460 -0.607 0.000 1.263 8 Y HN 0.647 nan 8.280 nan 0.000 0.454 9 Y N 3.134 123.498 120.300 0.106 0.000 2.544 9 Y HA 0.159 4.709 4.550 0.000 0.000 0.330 9 Y C 0.751 176.838 175.900 0.313 0.000 1.136 9 Y CA -0.272 57.928 58.100 0.166 0.000 1.417 9 Y CB 0.639 39.167 38.460 0.113 0.000 1.229 9 Y HN 0.391 nan 8.280 nan 0.000 0.532 10 R N 4.044 124.852 120.500 0.513 0.000 2.310 10 R HA 0.109 4.449 4.340 0.000 0.000 0.324 10 R C 0.008 176.393 176.300 0.143 0.000 0.955 10 R CA -0.502 55.816 56.100 0.364 0.000 0.830 10 R CB 1.183 31.719 30.300 0.392 0.000 1.154 10 R HN 0.781 nan 8.270 nan 0.000 0.458 11 E N 2.864 123.115 120.200 0.084 0.000 2.047 11 E HA 0.055 4.405 4.350 0.000 0.000 0.191 11 E C 0.685 177.295 176.600 0.016 0.000 0.987 11 E CA 1.087 57.497 56.400 0.016 0.000 0.799 11 E CB 0.178 29.889 29.700 0.018 0.000 0.752 11 E HN 0.877 nan 8.360 nan 0.000 0.449 12 G N 0.407 109.221 108.800 0.023 0.000 2.614 12 G HA2 0.107 4.067 3.960 0.000 0.000 0.223 12 G HA3 0.107 4.067 3.960 0.000 0.000 0.223 12 G C -1.143 173.757 174.900 -0.001 0.000 1.171 12 G CA -0.587 44.523 45.100 0.016 0.000 0.938 12 G HN 0.073 nan 8.290 nan 0.000 0.561 13 E N 0.275 120.465 120.200 -0.017 0.000 2.372 13 E HA 0.686 5.036 4.350 0.000 0.000 0.279 13 E C 0.211 176.784 176.600 -0.046 0.000 0.946 13 E CA -0.975 55.410 56.400 -0.025 0.000 0.769 13 E CB 1.496 31.183 29.700 -0.021 0.000 1.230 13 E HN 0.253 nan 8.360 nan 0.000 0.442 14 K N 0.538 120.913 120.400 -0.041 0.000 3.125 14 K HA -0.146 4.175 4.320 0.000 0.000 0.268 14 K C -1.967 174.596 176.600 -0.062 0.000 1.078 14 K CA 0.213 56.469 56.287 -0.051 0.000 0.775 14 K CB -1.019 31.444 32.500 -0.062 0.000 1.253 14 K HN 0.348 nan 8.250 nan 0.000 0.486 15 P HA -0.222 nan 4.420 nan 0.000 0.220 15 P C 1.313 178.585 177.300 -0.048 0.000 1.144 15 P CA 1.493 64.569 63.100 -0.041 0.000 0.800 15 P CB 0.227 31.918 31.700 -0.015 0.000 0.772 16 S N -0.716 114.957 115.700 -0.045 0.000 2.311 16 S HA -0.026 4.444 4.470 0.000 0.000 0.209 16 S C 2.042 176.610 174.600 -0.052 0.000 1.029 16 S CA 1.054 59.227 58.200 -0.043 0.000 0.968 16 S CB -1.146 62.033 63.200 -0.035 0.000 0.946 16 S HN 0.062 nan 8.310 nan 0.000 0.450 17 A N 1.293 124.081 122.820 -0.053 0.000 1.986 17 A HA -0.044 4.276 4.320 0.000 0.000 0.220 17 A C 2.158 179.695 177.584 -0.078 0.000 1.171 17 A CA 1.632 53.634 52.037 -0.057 0.000 0.640 17 A CB -0.978 17.991 19.000 -0.052 0.000 0.811 17 A HN 0.538 nan 8.150 nan 0.000 0.451 18 L N -0.295 120.865 121.223 -0.105 0.000 1.989 18 L HA -0.206 4.134 4.340 0.000 0.000 0.211 18 L C 2.669 179.469 176.870 -0.116 0.000 1.071 18 L CA 2.195 56.941 54.840 -0.158 0.000 0.749 18 L CB -0.504 41.427 42.059 -0.214 0.000 0.890 18 L HN 0.378 nan 8.230 nan 0.000 0.431 19 R N -1.321 119.127 120.500 -0.088 0.000 2.105 19 R HA -0.173 4.167 4.340 0.000 0.000 0.239 19 R C 2.336 178.603 176.300 -0.055 0.000 1.135 19 R CA 1.345 57.405 56.100 -0.066 0.000 0.967 19 R CB -0.394 29.872 30.300 -0.056 0.000 0.861 19 R HN 0.353 nan 8.270 nan 0.000 0.442 20 R N 0.471 120.938 120.500 -0.054 0.000 2.082 20 R HA -0.094 4.246 4.340 0.000 0.000 0.234 20 R C 2.279 178.554 176.300 -0.041 0.000 1.136 20 R CA 1.547 57.621 56.100 -0.043 0.000 0.935 20 R CB -0.494 29.782 30.300 -0.041 0.000 0.842 20 R HN 0.217 nan 8.270 nan 0.000 0.430 21 A N -0.087 122.703 122.820 -0.051 0.000 2.234 21 A HA -0.026 4.294 4.320 0.000 0.000 0.216 21 A C 1.406 178.969 177.584 -0.035 0.000 1.167 21 A CA 1.385 53.394 52.037 -0.046 0.000 0.698 21 A CB -0.567 18.395 19.000 -0.063 0.000 0.779 21 A HN 0.628 nan 8.150 nan 0.000 0.475 22 G N -1.881 106.898 108.800 -0.034 0.000 2.131 22 G HA2 -0.203 3.757 3.960 0.000 0.000 0.223 22 G HA3 -0.203 3.757 3.960 0.000 0.000 0.223 22 G C 0.039 174.933 174.900 -0.009 0.000 0.990 22 G CA 0.422 45.510 45.100 -0.019 0.000 0.671 22 G HN 0.561 nan 8.290 nan 0.000 0.521 23 K N -0.579 119.805 120.400 -0.027 0.000 2.095 23 K HA 0.800 5.120 4.320 0.000 0.000 0.252 23 K C -0.140 176.459 176.600 -0.002 0.000 0.977 23 K CA -0.867 55.423 56.287 0.005 0.000 0.900 23 K CB 1.673 34.116 32.500 -0.095 0.000 1.060 23 K HN 0.353 nan 8.250 nan 0.000 0.449 24 L N 3.179 124.444 121.223 0.071 0.000 2.316 24 L HA 0.528 4.869 4.340 0.000 0.000 0.280 24 L C -2.740 174.162 176.870 0.054 0.000 1.006 24 L CA -1.960 52.880 54.840 -0.001 0.000 0.836 24 L CB 1.409 43.420 42.059 -0.080 0.000 1.221 24 L HN 0.416 nan 8.230 nan 0.000 0.418 25 P HA 0.619 nan 4.420 nan 0.000 0.274 25 P C -0.538 176.663 177.300 -0.166 0.000 1.237 25 P CA -0.243 62.862 63.100 0.007 0.000 0.793 25 P CB 1.237 32.946 31.700 0.015 0.000 0.977 26 G N -0.852 107.821 108.800 -0.210 0.000 2.495 26 G HA2 0.512 4.472 3.960 0.000 0.000 0.294 26 G HA3 0.512 4.472 3.960 0.000 0.000 0.294 26 G C -2.048 172.706 174.900 -0.244 0.000 1.397 26 G CA -0.358 44.364 45.100 -0.630 0.000 0.790 26 G HN 0.539 nan 8.290 nan 0.000 0.486 27 V N 0.273 120.067 119.914 -0.199 0.000 3.012 27 V HA 0.809 4.929 4.120 0.000 0.000 0.307 27 V C -0.975 175.188 176.094 0.114 0.000 1.166 27 V CA -0.945 61.429 62.300 0.124 0.000 0.974 27 V CB 2.067 34.076 31.823 0.309 0.000 1.040 27 V HN 1.081 nan 8.190 nan 0.000 0.428 28 M N 6.787 126.507 119.600 0.199 0.000 2.190 28 M HA 0.762 5.242 4.480 0.000 0.000 0.312 28 M C -1.427 174.966 176.300 0.156 0.000 0.990 28 M CA -0.529 54.851 55.300 0.133 0.000 0.927 28 M CB 1.557 34.291 32.600 0.222 0.000 1.571 28 M HN 0.686 nan 8.290 nan 0.000 0.427 29 Y N 0.979 121.419 120.300 0.234 0.000 2.609 29 Y HA 0.773 5.323 4.550 0.000 0.000 0.342 29 Y C -0.351 175.720 175.900 0.285 0.000 1.058 29 Y CA -1.213 56.998 58.100 0.185 0.000 1.055 29 Y CB 1.083 39.593 38.460 0.083 0.000 1.292 29 Y HN 0.842 nan 8.280 nan 0.000 0.476 30 N N 0.668 119.668 118.700 0.499 0.000 1.961 30 N HA 0.049 4.789 4.740 0.000 0.000 0.219 30 N C 0.443 176.135 175.510 0.302 0.000 1.432 30 N CA 0.433 53.859 53.050 0.626 0.000 0.747 30 N CB 0.292 39.100 38.487 0.536 0.000 1.121 30 N HN 1.035 nan 8.380 nan 0.000 0.575 31 R N -0.568 120.033 120.500 0.169 0.000 1.935 31 R HA -0.201 4.139 4.340 0.000 0.000 0.176 31 R C 0.092 176.393 176.300 0.001 0.000 0.821 31 R CA 1.513 57.614 56.100 0.001 0.000 1.819 31 R CB -1.770 28.444 30.300 -0.145 0.000 0.897 31 R HN 0.273 nan 8.270 nan 0.000 0.625 32 H N 0.561 119.723 119.070 0.153 0.000 2.372 32 H HA 0.132 4.688 4.556 0.000 0.000 0.301 32 H C 0.970 176.374 175.328 0.126 0.000 1.065 32 H CA 1.439 57.557 56.048 0.116 0.000 1.364 32 H CB -0.073 29.749 29.762 0.100 0.000 1.406 32 H HN 0.187 nan 8.280 nan 0.000 0.521 33 L N 0.658 122.046 121.223 0.275 0.000 2.352 33 L HA 0.262 4.602 4.340 0.000 0.000 0.269 33 L C 0.640 177.652 176.870 0.237 0.000 1.034 33 L CA -0.104 54.878 54.840 0.237 0.000 0.806 33 L CB 1.410 43.611 42.059 0.236 0.000 1.244 33 L HN -0.087 nan 8.230 nan 0.000 0.447 34 N N -0.052 118.777 118.700 0.215 0.000 1.952 34 N HA 0.129 4.869 4.740 0.000 0.000 0.231 34 N C -0.414 175.218 175.510 0.204 0.000 1.378 34 N CA -0.209 52.965 53.050 0.208 0.000 0.828 34 N CB 0.795 39.364 38.487 0.136 0.000 1.097 34 N HN 0.422 nan 8.380 nan 0.000 0.476 35 R N 1.940 122.558 120.500 0.196 0.000 2.547 35 R HA -0.055 4.285 4.340 0.000 0.000 0.269 35 R C 0.067 176.506 176.300 0.232 0.000 0.968 35 R CA 0.714 56.928 56.100 0.190 0.000 1.101 35 R CB 0.144 30.628 30.300 0.306 0.000 0.898 35 R HN 0.179 nan 8.270 nan 0.000 0.416 36 K N 1.710 122.219 120.400 0.181 0.000 2.172 36 K HA 0.327 4.647 4.320 0.000 0.000 0.276 36 K C 0.528 177.315 176.600 0.313 0.000 1.013 36 K CA -0.584 55.831 56.287 0.213 0.000 0.913 36 K CB 1.259 33.850 32.500 0.152 0.000 1.055 36 K HN 0.455 nan 8.250 nan 0.000 0.461 37 V N -0.343 119.768 119.914 0.328 0.000 4.504 37 V HA 0.711 4.831 4.120 0.000 0.000 0.298 37 V C -1.267 175.100 176.094 0.455 0.000 1.446 37 V CA -0.845 61.691 62.300 0.394 0.000 0.890 37 V CB 0.756 32.771 31.823 0.320 0.000 1.281 37 V HN 0.948 nan 8.190 nan 0.000 0.461 38 Y N -1.645 118.807 120.300 0.255 0.000 2.860 38 Y HA 0.580 5.130 4.550 0.000 0.000 0.398 38 Y C -1.219 174.858 175.900 0.294 0.000 1.144 38 Y CA -0.669 57.555 58.100 0.207 0.000 1.499 38 Y CB -0.262 38.266 38.460 0.114 0.000 1.512 38 Y HN 1.510 nan 8.280 nan 0.000 0.549 39 V N -1.206 118.906 119.914 0.330 0.000 3.528 39 V HA 0.748 4.868 4.120 0.000 0.000 0.301 39 V C -1.076 175.185 176.094 0.279 0.000 1.332 39 V CA -0.102 62.355 62.300 0.262 0.000 1.004 39 V CB 1.655 33.704 31.823 0.376 0.000 1.222 39 V HN 1.016 nan 8.190 nan 0.000 0.478 40 D N -0.826 119.708 120.400 0.223 0.000 2.192 40 D HA 0.441 5.081 4.640 0.000 0.000 0.246 40 D C 0.872 177.276 176.300 0.172 0.000 1.042 40 D CA -0.372 53.719 54.000 0.152 0.000 0.847 40 D CB 2.013 42.880 40.800 0.112 0.000 1.186 40 D HN 0.592 nan 8.370 nan 0.000 0.461 41 L N 3.062 124.344 121.223 0.098 0.000 1.955 41 L HA -0.180 4.160 4.340 0.000 0.000 0.213 41 L C 2.565 179.497 176.870 0.104 0.000 1.072 41 L CA 1.107 55.980 54.840 0.055 0.000 0.755 41 L CB -0.504 41.552 42.059 -0.005 0.000 0.888 41 L HN 0.378 nan 8.230 nan 0.000 0.432 42 V N 0.055 120.018 119.914 0.081 0.000 2.278 42 V HA -0.360 3.760 4.120 0.000 0.000 0.251 42 V C 2.405 178.573 176.094 0.122 0.000 1.062 42 V CA 2.315 64.666 62.300 0.086 0.000 1.038 42 V CB -0.310 31.550 31.823 0.061 0.000 0.646 42 V HN 0.528 nan 8.190 nan 0.000 0.447 43 E N -0.799 119.482 120.200 0.136 0.000 2.038 43 E HA -0.256 4.094 4.350 0.000 0.000 0.195 43 E C 2.100 178.811 176.600 0.184 0.000 1.000 43 E CA 1.673 58.155 56.400 0.137 0.000 0.803 43 E CB -0.434 29.347 29.700 0.134 0.000 0.750 43 E HN 0.685 nan 8.360 nan 0.000 0.448 44 F N 2.731 122.727 119.950 0.078 0.000 2.115 44 F HA -0.296 4.231 4.527 0.000 0.000 0.300 44 F C 1.796 177.654 175.800 0.096 0.000 1.092 44 F CA 1.917 59.975 58.000 0.096 0.000 1.245 44 F CB -0.426 38.618 39.000 0.073 0.000 0.995 44 F HN -0.049 nan 8.300 nan 0.000 0.481 45 D N 0.319 120.982 120.400 0.439 0.000 2.251 45 D HA -0.256 4.384 4.640 0.000 0.000 0.215 45 D C 2.174 178.607 176.300 0.222 0.000 1.047 45 D CA 2.288 56.475 54.000 0.313 0.000 0.920 45 D CB -0.406 40.493 40.800 0.165 0.000 1.186 45 D HN 0.272 nan 8.370 nan 0.000 0.482 46 K N -0.349 120.126 120.400 0.124 0.000 2.108 46 K HA -0.254 4.066 4.320 0.000 0.000 0.219 46 K C 2.186 178.769 176.600 -0.029 0.000 1.054 46 K CA 2.062 58.381 56.287 0.053 0.000 0.945 46 K CB -0.793 31.736 32.500 0.047 0.000 0.728 46 K HN 0.120 nan 8.250 nan 0.000 0.462 47 V N 0.748 120.629 119.914 -0.055 0.000 2.223 47 V HA -0.250 3.870 4.120 0.000 0.000 0.244 47 V C 2.058 177.983 176.094 -0.282 0.000 1.045 47 V CA 2.112 64.272 62.300 -0.234 0.000 1.000 47 V CB -0.592 31.114 31.823 -0.195 0.000 0.635 47 V HN 0.245 nan 8.190 nan 0.000 0.445 48 F N 0.754 120.549 119.950 -0.257 0.000 2.186 48 F HA -0.078 4.449 4.527 0.000 0.000 0.299 48 F C 2.632 178.407 175.800 -0.042 0.000 1.090 48 F CA 1.347 59.261 58.000 -0.143 0.000 1.307 48 F CB -0.313 38.719 39.000 0.052 0.000 1.019 48 F HN -0.098 nan 8.300 nan 0.000 0.489 49 R N 0.553 121.206 120.500 0.255 0.000 2.178 49 R HA -0.241 4.099 4.340 0.000 0.000 0.257 49 R C 1.969 178.268 176.300 -0.001 0.000 1.163 49 R CA 2.306 58.504 56.100 0.163 0.000 0.981 49 R CB -0.808 29.560 30.300 0.113 0.000 0.878 49 R HN 0.531 nan 8.270 nan 0.000 0.454 50 Q N -1.727 117.996 119.800 -0.127 0.000 2.389 50 Q HA 0.190 4.530 4.340 0.000 0.000 0.201 50 Q C 2.194 178.078 176.000 -0.193 0.000 0.956 50 Q CA 0.571 56.289 55.803 -0.143 0.000 0.871 50 Q CB -0.136 28.505 28.738 -0.162 0.000 0.990 50 Q HN 0.245 nan 8.270 nan 0.000 0.554 51 A N 1.210 123.781 122.820 -0.414 0.000 1.851 51 A HA -0.252 4.068 4.320 0.000 0.000 0.216 51 A C 1.661 179.031 177.584 -0.357 0.000 1.195 51 A CA 2.049 53.925 52.037 -0.267 0.000 0.622 51 A CB -0.785 17.987 19.000 -0.380 0.000 0.831 51 A HN 0.403 nan 8.150 nan 0.000 0.444 52 S N -1.618 113.538 115.700 -0.905 0.000 4.157 52 S HA -0.311 4.159 4.470 0.000 0.000 0.578 52 S C 0.065 174.029 174.600 -1.059 0.000 1.867 52 S CA 2.468 59.675 58.200 -1.655 0.000 4.249 52 S CB -1.931 60.843 63.200 -0.709 0.000 0.208 52 S HN 1.862 nan 8.310 nan 0.000 0.457 53 I N -0.568 119.579 120.570 -0.706 0.000 2.806 53 I HA 0.654 4.824 4.170 0.000 0.000 0.272 53 I C -0.201 175.428 176.117 -0.815 0.000 1.558 53 I CA -0.383 60.610 61.300 -0.512 0.000 0.842 53 I CB 1.190 38.999 38.000 -0.318 0.000 1.567 53 I HN 0.545 nan 8.210 nan 0.000 0.561 54 H N 0.660 119.589 119.070 -0.235 0.000 3.943 54 H HA 0.306 4.862 4.556 0.000 0.000 0.265 54 H C -0.502 174.428 175.328 -0.663 0.000 1.133 54 H CA -0.118 55.680 56.048 -0.416 0.000 1.188 54 H CB 0.832 30.272 29.762 -0.536 0.000 1.486 54 H HN 0.445 nan 8.280 nan 0.000 0.795 55 H N 1.031 120.162 119.070 0.101 0.000 3.108 55 H HA 0.245 4.801 4.556 0.000 0.000 0.329 55 H C 0.317 175.686 175.328 0.068 0.000 0.978 55 H CA -0.467 55.642 56.048 0.102 0.000 1.413 55 H CB 1.896 31.760 29.762 0.170 0.000 1.670 55 H HN -0.153 nan 8.280 nan 0.000 0.512 56 V N 3.741 123.741 119.914 0.143 0.000 3.552 56 V HA -0.144 3.976 4.120 0.000 0.000 0.296 56 V C 1.041 177.178 176.094 0.071 0.000 1.193 56 V CA 0.628 62.972 62.300 0.073 0.000 1.314 56 V CB 0.149 31.991 31.823 0.032 0.000 1.053 56 V HN 0.557 nan 8.190 nan 0.000 0.507 57 I N 0.700 121.270 120.570 0.000 0.000 3.239 57 I HA 0.576 4.746 4.170 0.000 0.000 0.314 57 I C -0.671 175.379 176.117 -0.112 0.000 1.126 57 I CA -0.636 60.635 61.300 -0.048 0.000 0.973 57 I CB 2.150 40.078 38.000 -0.120 0.000 1.252 57 I HN 0.275 nan 8.210 nan 0.000 0.463 58 V N 3.891 123.720 119.914 -0.141 0.000 2.524 58 V HA 0.370 4.490 4.120 0.000 0.000 0.297 58 V C -0.213 175.752 176.094 -0.216 0.000 1.035 58 V CA -0.557 61.646 62.300 -0.161 0.000 0.867 58 V CB 1.991 33.747 31.823 -0.111 0.000 1.004 58 V HN 0.386 nan 8.190 nan 0.000 0.426 59 L N 4.132 125.189 121.223 -0.277 0.000 2.313 59 L HA 0.424 4.764 4.340 0.000 0.000 0.282 59 L C 0.638 177.354 176.870 -0.256 0.000 1.092 59 L CA -0.098 54.556 54.840 -0.310 0.000 0.831 59 L CB 0.776 42.604 42.059 -0.385 0.000 1.159 59 L HN 0.681 nan 8.230 nan 0.000 0.442 60 E N 4.525 124.570 120.200 -0.259 0.000 2.028 60 E HA 0.192 4.542 4.350 0.000 0.000 0.275 60 E C -0.307 176.091 176.600 -0.338 0.000 1.171 60 E CA -0.492 55.755 56.400 -0.256 0.000 1.186 60 E CB 0.471 30.038 29.700 -0.223 0.000 1.256 60 E HN 0.394 nan 8.360 nan 0.000 0.474 61 L N 1.924 122.948 121.223 -0.332 0.000 2.503 61 L HA -0.059 4.281 4.340 0.000 0.000 0.287 61 L C -1.125 175.542 176.870 -0.339 0.000 1.252 61 L CA -0.408 54.195 54.840 -0.395 0.000 0.835 61 L CB -0.261 41.538 42.059 -0.434 0.000 1.099 61 L HN 0.205 nan 8.230 nan 0.000 0.516 62 P HA -0.091 nan 4.420 nan 0.000 0.218 62 P C 0.134 177.357 177.300 -0.128 0.000 1.149 62 P CA 1.073 64.055 63.100 -0.196 0.000 0.817 62 P CB 0.209 31.858 31.700 -0.085 0.000 0.785 63 D N -0.474 119.845 120.400 -0.135 0.000 3.085 63 D HA 0.138 4.778 4.640 0.000 0.000 0.243 63 D C 1.556 177.799 176.300 -0.094 0.000 1.232 63 D CA 0.521 54.472 54.000 -0.081 0.000 0.913 63 D CB -0.565 40.211 40.800 -0.040 0.000 1.108 63 D HN 0.121 nan 8.370 nan 0.000 0.468 64 G N 1.111 109.850 108.800 -0.101 0.000 2.650 64 G HA2 -0.375 3.585 3.960 0.000 0.000 0.245 64 G HA3 -0.375 3.585 3.960 0.000 0.000 0.245 64 G C 0.791 175.627 174.900 -0.107 0.000 1.044 64 G CA 0.270 45.314 45.100 -0.092 0.000 0.669 64 G HN 0.409 nan 8.290 nan 0.000 0.548 65 Q N 0.363 120.091 119.800 -0.120 0.000 2.427 65 Q HA 0.304 4.644 4.340 0.000 0.000 0.310 65 Q C 0.156 176.073 176.000 -0.139 0.000 1.167 65 Q CA 1.499 57.227 55.803 -0.124 0.000 0.991 65 Q CB 0.750 29.397 28.738 -0.152 0.000 1.287 65 Q HN 0.584 nan 8.270 nan 0.000 0.443 66 S N 1.556 117.184 115.700 -0.120 0.000 2.461 66 S HA 0.455 4.925 4.470 0.000 0.000 0.245 66 S C -1.708 172.828 174.600 -0.107 0.000 1.039 66 S CA -0.629 57.497 58.200 -0.123 0.000 1.077 66 S CB -0.048 63.089 63.200 -0.105 0.000 1.171 66 S HN 0.348 nan 8.310 nan 0.000 0.433 67 L N 4.672 125.822 121.223 -0.121 0.000 2.354 67 L HA 0.726 5.066 4.340 0.000 0.000 0.269 67 L C -2.385 174.417 176.870 -0.114 0.000 1.005 67 L CA -2.141 52.639 54.840 -0.100 0.000 0.819 67 L CB 1.275 43.286 42.059 -0.081 0.000 1.311 67 L HN 0.302 nan 8.230 nan 0.000 0.423 68 P HA 0.133 nan 4.420 nan 0.000 0.273 68 P C -0.657 176.589 177.300 -0.090 0.000 1.428 68 P CA -0.161 62.888 63.100 -0.086 0.000 0.995 68 P CB 0.232 31.892 31.700 -0.066 0.000 1.286 69 T N 1.881 116.363 114.554 -0.119 0.000 2.945 69 T HA 0.703 5.053 4.350 0.000 0.000 0.286 69 T C -0.148 174.547 174.700 -0.008 0.000 1.025 69 T CA -0.868 61.177 62.100 -0.091 0.000 1.039 69 T CB 1.411 70.133 68.868 -0.243 0.000 1.068 69 T HN 0.174 nan 8.240 nan 0.000 0.497 70 L N 1.110 122.408 121.223 0.125 0.000 2.333 70 L HA 0.643 4.983 4.340 0.000 0.000 0.263 70 L C -0.863 176.215 176.870 0.348 0.000 1.014 70 L CA -1.549 53.407 54.840 0.193 0.000 0.820 70 L CB 2.617 44.763 42.059 0.145 0.000 1.352 70 L HN 0.533 nan 8.230 nan 0.000 0.421 71 V N 2.539 122.641 119.914 0.313 0.000 2.348 71 V HA 0.318 4.438 4.120 0.000 0.000 0.270 71 V C 0.866 177.095 176.094 0.225 0.000 1.037 71 V CA -0.546 61.940 62.300 0.311 0.000 0.872 71 V CB 0.984 33.071 31.823 0.440 0.000 1.002 71 V HN 0.684 nan 8.190 nan 0.000 0.464 72 R N 2.946 123.558 120.500 0.186 0.000 2.210 72 R HA 0.110 4.450 4.340 0.000 0.000 0.203 72 R C 0.403 176.780 176.300 0.128 0.000 1.010 72 R CA 0.469 56.674 56.100 0.175 0.000 1.008 72 R CB 0.234 30.631 30.300 0.162 0.000 0.923 72 R HN 0.978 nan 8.270 nan 0.000 0.469 73 Q N -1.650 118.215 119.800 0.109 0.000 2.795 73 Q HA 0.156 4.496 4.340 0.000 0.000 0.225 73 Q C -1.800 174.221 176.000 0.035 0.000 0.967 73 Q CA -0.444 55.403 55.803 0.074 0.000 1.105 73 Q CB 0.733 29.511 28.738 0.066 0.000 1.759 73 Q HN -0.189 nan 8.270 nan 0.000 0.514 74 V N 2.847 122.757 119.914 -0.007 0.000 2.383 74 V HA 0.363 4.483 4.120 0.000 0.000 0.275 74 V C -0.489 175.557 176.094 -0.079 0.000 1.036 74 V CA -0.603 61.631 62.300 -0.110 0.000 0.889 74 V CB 1.165 32.828 31.823 -0.267 0.000 0.985 74 V HN 0.721 nan 8.190 nan 0.000 0.459 75 N N 5.244 123.906 118.700 -0.064 0.000 2.437 75 N HA 0.379 5.119 4.740 0.000 0.000 0.243 75 N C -0.542 174.916 175.510 -0.087 0.000 1.041 75 N CA -0.378 52.635 53.050 -0.060 0.000 0.940 75 N CB 0.700 39.152 38.487 -0.058 0.000 1.133 75 N HN 0.466 nan 8.380 nan 0.000 0.506 76 L N 1.058 122.232 121.223 -0.082 0.000 2.439 76 L HA 0.260 4.600 4.340 0.000 0.000 0.261 76 L C 0.496 177.325 176.870 -0.067 0.000 1.153 76 L CA -0.171 54.618 54.840 -0.085 0.000 0.808 76 L CB 0.867 42.886 42.059 -0.067 0.000 1.126 76 L HN 0.558 nan 8.230 nan 0.000 0.460 77 D N 1.021 121.382 120.400 -0.066 0.000 2.329 77 D HA 0.095 4.735 4.640 0.000 0.000 0.232 77 D C 0.615 176.890 176.300 -0.042 0.000 1.088 77 D CA -0.418 53.550 54.000 -0.053 0.000 0.835 77 D CB 0.936 41.703 40.800 -0.055 0.000 1.078 77 D HN 0.195 nan 8.370 nan 0.000 0.495 78 K N 3.157 123.536 120.400 -0.035 0.000 2.642 78 K HA -0.058 4.262 4.320 0.000 0.000 0.194 78 K C -0.010 176.576 176.600 -0.024 0.000 1.039 78 K CA 0.603 56.874 56.287 -0.027 0.000 0.947 78 K CB -0.418 32.068 32.500 -0.024 0.000 0.784 78 K HN 0.481 nan 8.250 nan 0.000 0.491 79 R N 0.395 120.879 120.500 -0.027 0.000 2.538 79 R HA 0.281 4.621 4.340 0.000 0.000 0.292 79 R C 0.121 176.406 176.300 -0.024 0.000 1.008 79 R CA -0.822 55.265 56.100 -0.023 0.000 0.896 79 R CB 1.488 31.774 30.300 -0.022 0.000 1.187 79 R HN -0.121 nan 8.270 nan 0.000 0.440 80 R N 2.034 122.522 120.500 -0.020 0.000 3.946 80 R HA -0.252 4.088 4.340 0.000 0.000 0.329 80 R C 0.277 176.563 176.300 -0.024 0.000 1.209 80 R CA 1.350 57.438 56.100 -0.019 0.000 0.909 80 R CB -1.303 28.985 30.300 -0.019 0.000 1.355 80 R HN 1.046 nan 8.270 nan 0.000 0.539 81 R N -1.719 118.765 120.500 -0.027 0.000 3.973 81 R HA -0.255 4.085 4.340 0.000 0.000 0.322 81 R C 0.318 176.587 176.300 -0.053 0.000 1.238 81 R CA 1.871 57.950 56.100 -0.035 0.000 0.937 81 R CB -1.622 28.664 30.300 -0.023 0.000 1.340 81 R HN 0.366 nan 8.270 nan 0.000 0.552 82 R N 2.098 122.564 120.500 -0.056 0.000 2.756 82 R HA 0.098 4.438 4.340 0.000 0.000 0.264 82 R C -1.860 174.375 176.300 -0.110 0.000 1.026 82 R CA -0.673 55.381 56.100 -0.078 0.000 1.121 82 R CB 0.448 30.707 30.300 -0.068 0.000 0.999 82 R HN 0.093 nan 8.270 nan 0.000 0.449 83 P HA 0.115 nan 4.420 nan 0.000 0.292 83 P C -0.534 176.654 177.300 -0.186 0.000 1.287 83 P CA -0.229 62.738 63.100 -0.221 0.000 0.800 83 P CB 1.327 32.797 31.700 -0.383 0.000 0.945 84 E N 1.491 121.611 120.200 -0.134 0.000 2.051 84 E HA -0.076 4.274 4.350 0.000 0.000 0.189 84 E C 0.583 177.175 176.600 -0.013 0.000 0.979 84 E CA 1.455 57.810 56.400 -0.074 0.000 0.803 84 E CB 0.038 29.706 29.700 -0.055 0.000 0.761 84 E HN 0.637 nan 8.360 nan 0.000 0.451 85 H N -0.953 118.009 119.070 -0.181 0.000 3.114 85 H HA 0.223 4.779 4.556 0.000 0.000 0.325 85 H C -1.555 173.646 175.328 -0.211 0.000 1.206 85 H CA -0.688 55.261 56.048 -0.165 0.000 1.316 85 H CB 0.705 30.411 29.762 -0.094 0.000 1.981 85 H HN -0.136 nan 8.280 nan 0.000 0.527 86 V N 1.655 121.320 119.914 -0.414 0.000 2.715 86 V HA 0.558 4.678 4.120 0.000 0.000 0.310 86 V C -0.246 175.544 176.094 -0.506 0.000 1.054 86 V CA -0.953 61.126 62.300 -0.368 0.000 0.928 86 V CB 1.922 33.480 31.823 -0.442 0.000 1.007 86 V HN 0.678 nan 8.190 nan 0.000 0.437 87 D N 2.043 122.284 120.400 -0.265 0.000 2.175 87 D HA 0.619 5.259 4.640 0.000 0.000 0.248 87 D C -1.067 175.016 176.300 -0.362 0.000 1.047 87 D CA 0.180 54.048 54.000 -0.218 0.000 0.883 87 D CB 1.581 42.423 40.800 0.070 0.000 1.180 87 D HN 0.561 nan 8.370 nan 0.000 0.438 88 F N 1.898 121.719 119.950 -0.215 0.000 2.513 88 F HA 0.271 4.798 4.527 0.000 0.000 0.358 88 F C -0.425 175.258 175.800 -0.194 0.000 1.118 88 F CA -1.071 56.853 58.000 -0.126 0.000 1.037 88 F CB 0.981 39.945 39.000 -0.059 0.000 1.276 88 F HN 0.244 nan 8.300 nan 0.000 0.446 89 F N 5.448 125.370 119.950 -0.046 0.000 2.423 89 F HA 0.351 4.878 4.527 0.000 0.000 0.356 89 F C -0.088 175.717 175.800 0.009 0.000 1.170 89 F CA -0.922 57.033 58.000 -0.075 0.000 1.163 89 F CB 0.490 39.505 39.000 0.025 0.000 1.318 89 F HN 0.003 nan 8.300 nan 0.000 0.569 90 V N 7.164 127.221 119.914 0.238 0.000 2.450 90 V HA -0.095 4.025 4.120 0.000 0.000 0.281 90 V C 0.338 176.388 176.094 -0.074 0.000 1.019 90 V CA -0.210 62.126 62.300 0.060 0.000 1.062 90 V CB 0.229 32.112 31.823 0.099 0.000 0.979 90 V HN 0.460 nan 8.190 nan 0.000 0.477 91 L N 4.861 125.991 121.223 -0.154 0.000 2.439 91 L HA 0.220 4.560 4.340 0.000 0.000 0.269 91 L C 1.097 177.913 176.870 -0.090 0.000 1.179 91 L CA 1.091 55.804 54.840 -0.212 0.000 0.828 91 L CB 0.978 42.933 42.059 -0.172 0.000 1.106 91 L HN 0.728 nan 8.230 nan 0.000 0.467 92 S N 0.106 115.761 115.700 -0.075 0.000 3.049 92 S HA 0.171 4.641 4.470 0.000 0.000 0.182 92 S C 0.449 175.042 174.600 -0.011 0.000 0.725 92 S CA 0.664 58.872 58.200 0.013 0.000 0.811 92 S CB 0.157 63.424 63.200 0.111 0.000 0.801 92 S HN 0.983 nan 8.310 nan 0.000 0.627 93 D N -1.402 118.991 120.400 -0.011 0.000 1.865 93 D HA 0.031 4.671 4.640 0.000 0.000 0.724 93 D C -0.631 175.663 176.300 -0.009 0.000 0.664 93 D CA -0.242 53.751 54.000 -0.013 0.000 1.254 93 D CB -0.621 40.180 40.800 0.001 0.000 1.302 93 D HN 0.160 nan 8.370 nan 0.000 0.400 94 E N 1.668 121.871 120.200 0.004 0.000 2.696 94 E HA 0.006 4.356 4.350 0.000 0.000 0.270 94 E C -1.961 174.637 176.600 -0.002 0.000 0.958 94 E CA -0.380 56.027 56.400 0.012 0.000 0.964 94 E CB -0.085 29.631 29.700 0.027 0.000 0.948 94 E HN 0.211 nan 8.360 nan 0.000 0.472 95 P HA -0.011 nan 4.420 nan 0.000 0.235 95 P C -0.414 176.893 177.300 0.012 0.000 1.670 95 P CA 0.126 63.229 63.100 0.005 0.000 1.017 95 P CB -0.039 31.666 31.700 0.009 0.000 1.945 96 V N 0.898 120.813 119.914 0.002 0.000 2.999 96 V HA -0.068 4.052 4.120 0.000 0.000 0.307 96 V C 1.178 177.296 176.094 0.041 0.000 1.084 96 V CA 0.223 62.535 62.300 0.020 0.000 1.155 96 V CB 0.313 32.098 31.823 -0.065 0.000 0.975 96 V HN 0.336 nan 8.190 nan 0.000 0.490 97 E N 3.828 124.084 120.200 0.094 0.000 2.313 97 E HA 0.663 5.013 4.350 0.000 0.000 0.272 97 E C -0.271 176.399 176.600 0.115 0.000 1.038 97 E CA -0.251 56.193 56.400 0.074 0.000 0.863 97 E CB 1.310 31.059 29.700 0.082 0.000 1.060 97 E HN 0.668 nan 8.360 nan 0.000 0.402 98 M N -0.026 119.614 119.600 0.068 0.000 2.624 98 M HA 0.290 4.770 4.480 0.000 0.000 0.286 98 M C -1.993 174.395 176.300 0.147 0.000 1.095 98 M CA -0.771 54.639 55.300 0.183 0.000 0.865 98 M CB 0.887 33.573 32.600 0.144 0.000 1.762 98 M HN 0.347 nan 8.290 nan 0.000 0.527 99 Y N 0.958 121.288 120.300 0.050 0.000 2.307 99 Y HA 0.783 5.333 4.550 0.000 0.000 0.324 99 Y C -0.022 175.940 175.900 0.103 0.000 1.238 99 Y CA -1.145 56.993 58.100 0.064 0.000 1.280 99 Y CB 1.583 40.094 38.460 0.085 0.000 1.248 99 Y HN 0.509 nan 8.280 nan 0.000 0.508 100 V N 2.797 122.856 119.914 0.241 0.000 2.735 100 V HA 0.355 4.475 4.120 0.000 0.000 0.310 100 V C -2.412 173.744 176.094 0.105 0.000 1.061 100 V CA -2.724 59.673 62.300 0.162 0.000 0.913 100 V CB 1.951 33.828 31.823 0.090 0.000 1.005 100 V HN 0.562 nan 8.190 nan 0.000 0.428 101 P HA 0.160 nan 4.420 nan 0.000 0.267 101 P C -1.162 176.150 177.300 0.019 0.000 1.201 101 P CA 0.032 63.051 63.100 -0.134 0.000 0.775 101 P CB 0.363 31.958 31.700 -0.175 0.000 0.854 102 L N 3.109 124.262 121.223 -0.118 0.000 2.365 102 L HA 0.504 4.844 4.340 0.000 0.000 0.273 102 L C 0.280 176.798 176.870 -0.587 0.000 1.000 102 L CA 0.028 54.764 54.840 -0.174 0.000 0.819 102 L CB 1.780 43.770 42.059 -0.114 0.000 1.284 102 L HN 0.237 nan 8.230 nan 0.000 0.418 103 R N 3.041 123.249 120.500 -0.487 0.000 2.502 103 R HA 0.580 4.920 4.340 0.000 0.000 0.300 103 R C -1.600 174.486 176.300 -0.356 0.000 0.984 103 R CA -0.489 55.230 56.100 -0.635 0.000 0.882 103 R CB 1.557 31.399 30.300 -0.763 0.000 1.180 103 R HN 0.296 nan 8.270 nan 0.000 0.444 104 F N 2.135 122.079 119.950 -0.011 0.000 2.453 104 F HA 0.175 4.702 4.527 0.000 0.000 0.358 104 F C 0.509 176.305 175.800 -0.006 0.000 1.129 104 F CA -1.268 56.739 58.000 0.013 0.000 1.200 104 F CB 1.147 40.155 39.000 0.015 0.000 1.431 104 F HN 0.157 nan 8.300 nan 0.000 0.503 105 V N 4.039 124.019 119.914 0.111 0.000 2.357 105 V HA 0.555 4.675 4.120 0.000 0.000 0.239 105 V C 0.491 176.626 176.094 0.069 0.000 1.168 105 V CA 1.233 63.565 62.300 0.053 0.000 1.262 105 V CB -0.881 30.962 31.823 0.033 0.000 1.314 105 V HN 0.973 nan 8.190 nan 0.000 0.486 106 G N 3.825 112.669 108.800 0.072 0.000 2.347 106 G HA2 0.240 4.200 3.960 0.000 0.000 0.477 106 G HA3 0.240 4.200 3.960 0.000 0.000 0.477 106 G C -0.484 174.455 174.900 0.065 0.000 1.349 106 G CA -0.332 44.803 45.100 0.058 0.000 1.000 106 G HN 1.385 nan 8.290 nan 0.000 0.605 107 T N 0.233 114.812 114.554 0.042 0.000 2.809 107 T HA 0.797 5.147 4.350 0.000 0.000 0.284 107 T C -1.552 173.159 174.700 0.018 0.000 0.992 107 T CA -1.002 61.117 62.100 0.032 0.000 0.957 107 T CB 2.327 71.210 68.868 0.026 0.000 0.942 107 T HN 0.677 nan 8.240 nan 0.000 0.439 108 P HA 0.145 nan 4.420 nan 0.000 0.278 108 P C 1.327 178.626 177.300 -0.002 0.000 1.270 108 P CA -0.187 62.911 63.100 -0.003 0.000 0.800 108 P CB 0.141 31.829 31.700 -0.019 0.000 1.142 109 A N 0.183 123.000 122.820 -0.005 0.000 1.971 109 A HA -0.116 4.204 4.320 0.000 0.000 0.222 109 A C 1.729 179.312 177.584 -0.002 0.000 1.182 109 A CA 1.842 53.877 52.037 -0.003 0.000 0.649 109 A CB -1.862 17.135 19.000 -0.006 0.000 0.818 109 A HN 0.743 nan 8.150 nan 0.000 0.458 110 G N -0.607 108.191 108.800 -0.004 0.000 2.472 110 G HA2 0.390 4.350 3.960 0.000 0.000 0.291 110 G HA3 0.390 4.350 3.960 0.000 0.000 0.291 110 G C -0.324 174.577 174.900 0.002 0.000 0.898 110 G CA 0.832 45.930 45.100 -0.002 0.000 1.645 110 G HN 1.211 nan 8.290 nan 0.000 0.459 111 V N 3.458 123.374 119.914 0.003 0.000 5.349 111 V HA 0.497 4.617 4.120 0.000 0.000 0.311 111 V C 0.013 176.109 176.094 0.005 0.000 1.082 111 V CA -0.055 62.248 62.300 0.005 0.000 1.755 111 V CB -0.374 31.454 31.823 0.007 0.000 0.289 111 V HN 1.000 nan 8.190 nan 0.000 0.452 112 R N 2.515 123.018 120.500 0.004 0.000 4.750 112 R HA 0.397 4.737 4.340 0.000 0.000 0.036 112 R C 1.239 177.541 176.300 0.004 0.000 0.797 112 R CA 1.079 57.181 56.100 0.004 0.000 2.150 112 R CB -0.418 29.884 30.300 0.003 0.000 1.192 112 R HN 0.683 nan 8.270 nan 0.000 0.453 113 A N -0.067 122.755 122.820 0.003 0.000 2.287 113 A HA 0.512 4.832 4.320 0.000 0.000 0.214 113 A C 0.375 177.961 177.584 0.003 0.000 1.228 113 A CA 0.710 52.749 52.037 0.003 0.000 0.939 113 A CB 1.445 20.446 19.000 0.002 0.000 0.992 113 A HN 0.461 nan 8.150 nan 0.000 0.502 114 G N -0.863 107.939 108.800 0.003 0.000 3.288 114 G HA2 0.562 4.522 3.960 0.000 0.000 0.285 114 G HA3 0.562 4.522 3.960 0.000 0.000 0.285 114 G C -0.376 174.525 174.900 0.002 0.000 3.680 114 G CA 0.422 45.523 45.100 0.003 0.000 0.508 114 G HN 1.292 nan 8.290 nan 0.000 0.300 115 G N -0.523 108.279 108.800 0.003 0.000 1.984 115 G HA2 0.593 4.553 3.960 0.000 0.000 0.313 115 G HA3 0.593 4.553 3.960 0.000 0.000 0.313 115 G C -1.469 173.434 174.900 0.005 0.000 1.632 115 G CA -0.212 44.889 45.100 0.002 0.000 0.963 115 G HN 1.293 nan 8.290 nan 0.000 0.595 116 V N 4.014 123.932 119.914 0.006 0.000 2.663 116 V HA 0.312 4.432 4.120 0.000 0.000 0.286 116 V C 0.491 176.593 176.094 0.013 0.000 1.085 116 V CA -0.726 61.581 62.300 0.012 0.000 0.916 116 V CB 1.406 33.238 31.823 0.015 0.000 1.039 116 V HN 1.028 nan 8.190 nan 0.000 0.453 117 L N 3.372 124.602 121.223 0.013 0.000 2.535 117 L HA 0.088 4.428 4.340 0.000 0.000 0.301 117 L C 0.354 177.244 176.870 0.032 0.000 1.275 117 L CA 0.916 55.761 54.840 0.009 0.000 0.843 117 L CB 0.579 42.642 42.059 0.007 0.000 1.094 117 L HN 0.863 nan 8.230 nan 0.000 0.532 118 Q N 2.218 122.038 119.800 0.032 0.000 2.387 118 Q HA 0.218 4.558 4.340 0.000 0.000 0.273 118 Q C -1.099 174.954 176.000 0.090 0.000 1.089 118 Q CA -0.951 54.883 55.803 0.051 0.000 0.824 118 Q CB 1.547 30.305 28.738 0.034 0.000 1.367 118 Q HN 0.655 nan 8.270 nan 0.000 0.443 119 E N 4.247 124.506 120.200 0.098 0.000 1.791 119 E HA 0.141 4.491 4.350 0.000 0.000 0.263 119 E C -0.541 176.129 176.600 0.117 0.000 1.213 119 E CA 0.128 56.608 56.400 0.133 0.000 0.991 119 E CB -0.433 29.327 29.700 0.100 0.000 1.068 119 E HN 0.451 nan 8.360 nan 0.000 0.417 120 I N 2.706 123.362 120.570 0.144 0.000 2.361 120 I HA 0.136 4.306 4.170 0.000 0.000 0.282 120 I C -0.165 176.094 176.117 0.236 0.000 1.075 120 I CA -0.681 60.690 61.300 0.118 0.000 1.205 120 I CB -0.433 37.620 38.000 0.088 0.000 1.406 120 I HN 0.602 nan 8.210 nan 0.000 0.481 121 H N 3.639 122.792 119.070 0.139 0.000 3.054 121 H HA -0.128 4.428 4.556 0.000 0.000 0.354 121 H C 1.256 176.694 175.328 0.183 0.000 1.271 121 H CA -0.251 55.895 56.048 0.162 0.000 1.210 121 H CB -0.339 29.523 29.762 0.167 0.000 1.562 121 H HN 0.579 nan 8.280 nan 0.000 0.440 122 R N 0.700 121.357 120.500 0.262 0.000 2.211 122 R HA -0.131 4.209 4.340 0.000 0.000 0.240 122 R C 0.358 176.716 176.300 0.097 0.000 1.144 122 R CA 1.898 58.085 56.100 0.146 0.000 0.992 122 R CB -0.039 30.299 30.300 0.063 0.000 0.869 122 R HN 0.554 nan 8.270 nan 0.000 0.462 123 D N -1.560 118.956 120.400 0.193 0.000 2.581 123 D HA 0.411 5.051 4.640 0.000 0.000 0.232 123 D C -0.935 175.492 176.300 0.212 0.000 1.143 123 D CA -0.807 53.306 54.000 0.190 0.000 0.881 123 D CB 1.466 42.444 40.800 0.296 0.000 1.500 123 D HN -0.042 nan 8.370 nan 0.000 0.458 124 I N 0.667 121.331 120.570 0.156 0.000 2.647 124 I HA 0.451 4.621 4.170 0.000 0.000 0.295 124 I C -1.393 174.666 176.117 -0.097 0.000 1.078 124 I CA -1.446 59.845 61.300 -0.015 0.000 1.048 124 I CB 1.631 39.582 38.000 -0.082 0.000 1.239 124 I HN 0.563 nan 8.210 nan 0.000 0.421 125 L N 8.637 129.547 121.223 -0.521 0.000 2.461 125 L HA 0.528 4.868 4.340 0.000 0.000 0.272 125 L C -0.549 176.132 176.870 -0.314 0.000 1.197 125 L CA 0.561 54.926 54.840 -0.791 0.000 0.836 125 L CB 1.190 42.570 42.059 -1.131 0.000 1.105 125 L HN 0.520 nan 8.230 nan 0.000 0.477 126 V N 1.152 120.944 119.914 -0.204 0.000 3.130 126 V HA 0.597 4.717 4.120 0.000 0.000 0.308 126 V C -1.063 174.995 176.094 -0.061 0.000 1.413 126 V CA -1.126 61.114 62.300 -0.099 0.000 1.053 126 V CB 1.676 33.469 31.823 -0.051 0.000 1.075 126 V HN 0.847 nan 8.190 nan 0.000 0.465 127 K N 0.772 121.151 120.400 -0.035 0.000 2.530 127 K HA 0.784 5.104 4.320 0.000 0.000 0.230 127 K C -1.743 174.851 176.600 -0.010 0.000 1.002 127 K CA -0.335 55.942 56.287 -0.016 0.000 1.014 127 K CB 1.499 33.990 32.500 -0.014 0.000 1.286 127 K HN 0.797 nan 8.250 nan 0.000 0.480 128 V N 1.303 121.214 119.914 -0.005 0.000 3.167 128 V HA 0.506 4.626 4.120 0.000 0.000 0.310 128 V C -1.036 175.052 176.094 -0.009 0.000 1.207 128 V CA -0.644 61.653 62.300 -0.006 0.000 1.059 128 V CB 2.483 34.304 31.823 -0.004 0.000 1.079 128 V HN 0.717 nan 8.190 nan 0.000 0.446 129 S N 1.573 117.266 115.700 -0.012 0.000 2.651 129 S HA 0.569 5.039 4.470 0.000 0.000 0.291 129 S C -2.286 172.300 174.600 -0.024 0.000 1.141 129 S CA -1.476 56.712 58.200 -0.019 0.000 1.027 129 S CB 1.749 64.940 63.200 -0.014 0.000 1.043 129 S HN 0.632 nan 8.310 nan 0.000 0.530 130 P HA 0.060 nan 4.420 nan 0.000 0.261 130 P C 0.017 177.301 177.300 -0.027 0.000 1.288 130 P CA 0.738 63.814 63.100 -0.041 0.000 0.751 130 P CB 0.022 31.687 31.700 -0.057 0.000 1.103 131 R N -2.239 118.249 120.500 -0.019 0.000 2.428 131 R HA 0.171 4.511 4.340 0.000 0.000 0.193 131 R C 0.498 176.791 176.300 -0.011 0.000 0.852 131 R CA -0.049 56.041 56.100 -0.016 0.000 1.055 131 R CB -0.109 30.180 30.300 -0.017 0.000 1.343 131 R HN 0.012 nan 8.270 nan 0.000 0.655 132 N N 2.167 120.860 118.700 -0.010 0.000 3.303 132 N HA 0.157 4.897 4.740 0.000 0.000 0.304 132 N C -0.757 174.753 175.510 0.000 0.000 1.302 132 N CA 0.434 53.478 53.050 -0.008 0.000 1.213 132 N CB 0.539 39.019 38.487 -0.012 0.000 1.481 132 N HN 0.210 nan 8.380 nan 0.000 0.546 133 I N 2.718 123.295 120.570 0.011 0.000 2.361 133 I HA 0.198 4.368 4.170 0.000 0.000 0.282 133 I C -1.484 174.667 176.117 0.056 0.000 1.075 133 I CA -1.540 59.781 61.300 0.034 0.000 1.205 133 I CB 0.733 38.761 38.000 0.046 0.000 1.406 133 I HN -0.012 nan 8.210 nan 0.000 0.481 134 P HA -0.005 nan 4.420 nan 0.000 0.278 134 P C 0.300 177.684 177.300 0.141 0.000 1.270 134 P CA -0.009 63.116 63.100 0.041 0.000 0.800 134 P CB 1.252 32.940 31.700 -0.020 0.000 1.142 135 E N -1.260 119.038 120.200 0.163 0.000 2.413 135 E HA 0.123 4.473 4.350 0.000 0.000 0.203 135 E C 0.081 176.971 176.600 0.483 0.000 0.957 135 E CA -0.142 56.492 56.400 0.390 0.000 0.950 135 E CB 0.353 30.285 29.700 0.386 0.000 0.957 135 E HN 0.515 nan 8.360 nan 0.000 0.497 136 F N -1.870 118.096 119.950 0.026 0.000 3.449 136 F HA 0.293 4.820 4.527 0.000 0.000 0.298 136 F C -2.110 173.687 175.800 -0.006 0.000 0.816 136 F CA -1.256 56.734 58.000 -0.016 0.000 0.818 136 F CB 0.673 39.637 39.000 -0.060 0.000 2.945 136 F HN -0.266 nan 8.300 nan 0.000 0.317 137 I N 1.771 122.239 120.570 -0.171 0.000 2.630 137 I HA 0.177 4.347 4.170 0.000 0.000 0.279 137 I C -0.698 175.530 176.117 0.186 0.000 1.235 137 I CA -0.592 60.562 61.300 -0.243 0.000 1.096 137 I CB 1.765 39.719 38.000 -0.077 0.000 1.318 137 I HN 0.738 nan 8.210 nan 0.000 0.457 138 E N 5.528 125.908 120.200 0.300 0.000 2.494 138 E HA 0.358 4.708 4.350 0.000 0.000 0.262 138 E C -0.803 175.975 176.600 0.297 0.000 1.294 138 E CA -0.482 56.185 56.400 0.446 0.000 1.062 138 E CB 0.877 30.842 29.700 0.441 0.000 0.982 138 E HN 0.206 nan 8.360 nan 0.000 0.495 139 V N 1.241 121.358 119.914 0.339 0.000 2.817 139 V HA 0.060 4.180 4.120 0.000 0.000 0.303 139 V C -1.056 175.161 176.094 0.205 0.000 1.151 139 V CA -0.839 61.632 62.300 0.285 0.000 0.929 139 V CB 1.890 33.945 31.823 0.387 0.000 1.030 139 V HN 0.880 nan 8.190 nan 0.000 0.427 140 D N 2.912 123.377 120.400 0.108 0.000 3.134 140 D HA -0.001 4.639 4.640 0.000 0.000 0.248 140 D C 0.605 176.922 176.300 0.029 0.000 1.273 140 D CA -0.310 53.732 54.000 0.071 0.000 0.904 140 D CB 1.057 41.886 40.800 0.048 0.000 1.089 140 D HN 0.255 nan 8.370 nan 0.000 0.478 141 V N 1.668 121.588 119.914 0.010 0.000 2.506 141 V HA -0.035 4.085 4.120 0.000 0.000 0.313 141 V C 0.997 177.076 176.094 -0.026 0.000 1.716 141 V CA 0.691 62.956 62.300 -0.059 0.000 1.690 141 V CB -1.257 30.455 31.823 -0.185 0.000 1.389 141 V HN 0.456 nan 8.190 nan 0.000 0.483 142 S N 0.930 116.627 115.700 -0.004 0.000 2.556 142 S HA 0.273 4.743 4.470 0.000 0.000 0.216 142 S C 1.177 175.772 174.600 -0.007 0.000 0.970 142 S CA 0.297 58.499 58.200 0.003 0.000 0.912 142 S CB 0.783 63.992 63.200 0.016 0.000 0.790 142 S HN 0.798 nan 8.310 nan 0.000 0.504 143 G N 1.527 110.316 108.800 -0.018 0.000 4.864 143 G HA2 0.509 4.469 3.960 0.000 0.000 0.280 143 G HA3 0.509 4.469 3.960 0.000 0.000 0.280 143 G C -0.558 174.323 174.900 -0.031 0.000 1.239 143 G CA -0.283 44.805 45.100 -0.020 0.000 0.951 143 G HN 0.287 nan 8.290 nan 0.000 0.583 144 L N 1.315 122.516 121.223 -0.037 0.000 2.454 144 L HA 0.419 4.759 4.340 0.000 0.000 0.258 144 L C 0.279 177.128 176.870 -0.035 0.000 1.025 144 L CA -0.601 54.211 54.840 -0.047 0.000 0.901 144 L CB 0.810 42.826 42.059 -0.073 0.000 1.210 144 L HN 0.220 nan 8.230 nan 0.000 0.457 145 E N 2.369 122.554 120.200 -0.025 0.000 3.876 145 E HA 0.069 4.419 4.350 0.000 0.000 0.398 145 E C 1.097 177.686 176.600 -0.018 0.000 1.531 145 E CA 0.001 56.391 56.400 -0.017 0.000 2.239 145 E CB 0.782 30.475 29.700 -0.012 0.000 1.198 145 E HN 0.585 nan 8.360 nan 0.000 0.720 146 I N -1.877 118.686 120.570 -0.011 0.000 3.780 146 I HA 0.344 4.514 4.170 0.000 0.000 0.312 146 I C 0.810 176.923 176.117 -0.007 0.000 1.377 146 I CA 0.318 61.613 61.300 -0.008 0.000 1.224 146 I CB -0.243 37.755 38.000 -0.003 0.000 1.110 146 I HN 0.286 nan 8.210 nan 0.000 0.418 147 G N 0.006 108.799 108.800 -0.011 0.000 4.250 147 G HA2 0.077 4.037 3.960 0.000 0.000 0.242 147 G HA3 0.077 4.037 3.960 0.000 0.000 0.242 147 G C -0.659 174.233 174.900 -0.015 0.000 1.075 147 G CA -0.172 44.923 45.100 -0.008 0.000 0.846 147 G HN 0.312 nan 8.290 nan 0.000 0.445 148 D N 1.313 121.697 120.400 -0.027 0.000 2.649 148 D HA 0.605 5.245 4.640 0.000 0.000 0.249 148 D C -0.137 176.122 176.300 -0.068 0.000 1.112 148 D CA -0.020 53.953 54.000 -0.045 0.000 0.850 148 D CB 2.345 43.118 40.800 -0.045 0.000 1.399 148 D HN 0.175 nan 8.370 nan 0.000 0.503 149 S N 1.987 117.624 115.700 -0.105 0.000 2.715 149 S HA 0.677 5.147 4.470 0.000 0.000 0.307 149 S C -0.080 174.366 174.600 -0.256 0.000 1.119 149 S CA -0.873 57.234 58.200 -0.155 0.000 0.937 149 S CB 1.698 64.829 63.200 -0.116 0.000 1.150 149 S HN 0.400 nan 8.310 nan 0.000 0.521 150 L N 0.237 121.305 121.223 -0.258 0.000 2.725 150 L HA 0.482 4.822 4.340 0.000 0.000 0.270 150 L C 0.033 176.806 176.870 -0.162 0.000 1.422 150 L CA -0.516 54.180 54.840 -0.240 0.000 0.770 150 L CB -1.700 40.258 42.059 -0.170 0.000 1.081 150 L HN 1.013 nan 8.230 nan 0.000 0.527 151 H N 0.607 119.672 119.070 -0.009 0.000 2.384 151 H HA 0.440 4.996 4.556 0.000 0.000 0.300 151 H C 1.336 176.675 175.328 0.019 0.000 1.057 151 H CA 0.550 56.606 56.048 0.013 0.000 1.370 151 H CB -0.410 29.364 29.762 0.019 0.000 1.417 151 H HN 0.538 nan 8.280 nan 0.000 0.527 152 A N 0.711 123.692 122.820 0.268 0.000 2.482 152 A HA 0.064 4.384 4.320 0.000 0.000 0.249 152 A C 1.145 178.780 177.584 0.085 0.000 1.114 152 A CA 0.482 52.623 52.037 0.173 0.000 0.797 152 A CB -0.357 18.715 19.000 0.119 0.000 1.067 152 A HN 0.512 nan 8.150 nan 0.000 0.514 153 S N 0.236 115.973 115.700 0.061 0.000 3.811 153 S HA 0.103 4.573 4.470 0.000 0.000 0.205 153 S C -0.172 174.446 174.600 0.030 0.000 1.445 153 S CA -0.356 57.869 58.200 0.042 0.000 1.097 153 S CB -1.214 62.004 63.200 0.029 0.000 1.350 153 S HN 0.497 nan 8.310 nan 0.000 0.471 154 D N 2.986 123.402 120.400 0.026 0.000 2.977 154 D HA 0.084 4.724 4.640 0.000 0.000 0.241 154 D C 0.067 176.383 176.300 0.026 0.000 1.206 154 D CA 0.173 54.182 54.000 0.015 0.000 0.902 154 D CB -0.148 40.650 40.800 -0.003 0.000 1.131 154 D HN 0.503 nan 8.370 nan 0.000 0.447 155 L N -0.301 120.940 121.223 0.029 0.000 2.334 155 L HA 0.372 4.712 4.340 0.000 0.000 0.276 155 L C 0.475 177.354 176.870 0.015 0.000 1.014 155 L CA -1.086 53.774 54.840 0.034 0.000 0.815 155 L CB 1.984 44.068 42.059 0.040 0.000 1.268 155 L HN -0.238 nan 8.230 nan 0.000 0.428 156 K N 2.916 123.321 120.400 0.009 0.000 2.285 156 K HA 0.447 4.767 4.320 0.000 0.000 0.286 156 K C -1.320 175.267 176.600 -0.022 0.000 1.072 156 K CA -0.548 55.734 56.287 -0.009 0.000 0.913 156 K CB 0.551 33.041 32.500 -0.016 0.000 1.067 156 K HN 0.436 nan 8.250 nan 0.000 0.479 157 L N 8.102 129.313 121.223 -0.020 0.000 2.277 157 L HA 0.363 4.703 4.340 0.000 0.000 0.284 157 L C -1.566 175.285 176.870 -0.032 0.000 1.028 157 L CA -1.492 53.332 54.840 -0.026 0.000 0.835 157 L CB 0.866 42.915 42.059 -0.017 0.000 1.215 157 L HN 0.684 nan 8.230 nan 0.000 0.425 158 P HA 0.282 nan 4.420 nan 0.000 0.327 158 P C -2.502 174.778 177.300 -0.033 0.000 1.342 158 P CA -1.067 62.006 63.100 -0.045 0.000 0.761 158 P CB -0.558 31.102 31.700 -0.067 0.000 1.675 159 P HA 0.123 nan 4.420 nan 0.000 0.267 159 P C 0.967 178.255 177.300 -0.020 0.000 1.209 159 P CA 1.384 64.469 63.100 -0.024 0.000 0.763 159 P CB -0.243 31.442 31.700 -0.024 0.000 0.816 160 G N 2.358 111.149 108.800 -0.016 0.000 2.435 160 G HA2 -0.307 3.653 3.960 0.000 0.000 0.245 160 G HA3 -0.307 3.653 3.960 0.000 0.000 0.245 160 G C 0.336 175.227 174.900 -0.014 0.000 1.073 160 G CA 0.126 45.218 45.100 -0.013 0.000 0.638 160 G HN 0.533 nan 8.290 nan 0.000 0.521 161 V N 2.306 122.210 119.914 -0.017 0.000 2.442 161 V HA 0.329 4.449 4.120 0.000 0.000 0.272 161 V C 0.579 176.663 176.094 -0.017 0.000 0.989 161 V CA 1.400 63.689 62.300 -0.018 0.000 1.123 161 V CB 0.676 32.485 31.823 -0.025 0.000 1.008 161 V HN 0.546 nan 8.190 nan 0.000 0.469 162 E N 4.827 125.016 120.200 -0.017 0.000 2.210 162 E HA 0.485 4.835 4.350 0.000 0.000 0.266 162 E C -0.657 175.930 176.600 -0.022 0.000 0.883 162 E CA -1.100 55.290 56.400 -0.017 0.000 0.761 162 E CB 1.435 31.127 29.700 -0.013 0.000 1.156 162 E HN 0.459 nan 8.360 nan 0.000 0.412 163 L N 2.377 123.589 121.223 -0.019 0.000 2.557 163 L HA 0.056 4.396 4.340 0.000 0.000 0.308 163 L C 0.430 177.279 176.870 -0.035 0.000 1.283 163 L CA 1.260 56.086 54.840 -0.023 0.000 0.847 163 L CB 0.086 42.138 42.059 -0.012 0.000 1.088 163 L HN 0.680 nan 8.230 nan 0.000 0.537 164 A N 1.901 124.691 122.820 -0.049 0.000 3.399 164 A HA 0.634 4.954 4.320 0.000 0.000 0.262 164 A C -0.140 177.404 177.584 -0.067 0.000 1.145 164 A CA -0.170 51.828 52.037 -0.066 0.000 0.916 164 A CB 0.106 19.042 19.000 -0.108 0.000 1.360 164 A HN 0.442 nan 8.150 nan 0.000 0.628 165 V N -0.957 118.937 119.914 -0.034 0.000 6.022 165 V HA 0.343 4.463 4.120 0.000 0.000 0.072 165 V C 1.553 177.647 176.094 -0.000 0.000 0.831 165 V CA 0.712 63.002 62.300 -0.016 0.000 1.200 165 V CB 0.628 32.447 31.823 -0.005 0.000 2.152 165 V HN 0.370 nan 8.190 nan 0.000 0.512 166 S N -0.658 115.047 115.700 0.008 0.000 3.039 166 S HA 0.341 4.811 4.470 0.000 0.000 0.251 166 S C -2.047 172.559 174.600 0.010 0.000 1.064 166 S CA 0.137 58.343 58.200 0.009 0.000 0.822 166 S CB -0.275 62.930 63.200 0.009 0.000 0.802 166 S HN 0.577 nan 8.310 nan 0.000 0.519 167 P HA 0.475 nan 4.420 nan 0.000 0.282 167 P C 0.172 177.495 177.300 0.039 0.000 1.262 167 P CA 0.111 63.228 63.100 0.029 0.000 0.773 167 P CB 0.970 32.690 31.700 0.033 0.000 0.879 168 E N 0.901 121.126 120.200 0.042 0.000 2.586 168 E HA -0.012 4.338 4.350 0.000 0.000 0.225 168 E C -0.099 176.517 176.600 0.026 0.000 1.064 168 E CA 0.092 56.503 56.400 0.019 0.000 1.695 168 E CB 0.118 29.802 29.700 -0.026 0.000 2.917 168 E HN 0.480 nan 8.360 nan 0.000 1.096 169 E N 2.678 122.911 120.200 0.055 0.000 2.608 169 E HA -0.011 4.339 4.350 0.000 0.000 0.259 169 E C -0.006 176.692 176.600 0.163 0.000 0.951 169 E CA 0.481 56.943 56.400 0.104 0.000 0.945 169 E CB 0.590 30.383 29.700 0.155 0.000 0.916 169 E HN 0.245 nan 8.360 nan 0.000 0.477 170 T N 1.775 116.434 114.554 0.175 0.000 2.701 170 T HA 0.208 4.558 4.350 0.000 0.000 0.303 170 T C 1.328 176.147 174.700 0.197 0.000 1.030 170 T CA 0.422 62.647 62.100 0.208 0.000 1.010 170 T CB 0.324 69.292 68.868 0.166 0.000 1.007 170 T HN 0.593 nan 8.240 nan 0.000 0.532 171 I N -2.975 117.676 120.570 0.136 0.000 4.620 171 I HA 0.685 4.855 4.170 0.000 0.000 0.347 171 I C 0.134 176.295 176.117 0.073 0.000 1.302 171 I CA -0.807 60.584 61.300 0.152 0.000 1.277 171 I CB 0.083 38.167 38.000 0.140 0.000 1.566 171 I HN 0.925 nan 8.210 nan 0.000 0.547 172 A N 1.501 124.314 122.820 -0.012 0.000 2.436 172 A HA 0.748 5.068 4.320 0.000 0.000 0.295 172 A C -1.364 176.172 177.584 -0.080 0.000 0.971 172 A CA 0.073 52.069 52.037 -0.068 0.000 0.803 172 A CB -0.065 18.762 19.000 -0.288 0.000 1.045 172 A HN 0.735 nan 8.150 nan 0.000 0.363 173 A N 1.146 123.947 122.820 -0.032 0.000 2.413 173 A HA 0.834 5.154 4.320 0.000 0.000 0.307 173 A C -0.592 176.981 177.584 -0.019 0.000 1.087 173 A CA -0.515 51.506 52.037 -0.026 0.000 0.750 173 A CB 1.535 20.536 19.000 0.002 0.000 1.296 173 A HN 1.823 nan 8.150 nan 0.000 0.423 174 V N 2.518 122.419 119.914 -0.022 0.000 2.364 174 V HA 0.436 4.556 4.120 0.000 0.000 0.272 174 V C 0.446 176.538 176.094 -0.003 0.000 1.036 174 V CA -0.402 61.890 62.300 -0.013 0.000 0.880 174 V CB 0.584 32.395 31.823 -0.019 0.000 0.991 174 V HN 0.889 nan 8.190 nan 0.000 0.460 175 V N 4.473 124.388 119.914 0.002 0.000 2.716 175 V HA 0.704 4.824 4.120 0.000 0.000 0.304 175 V C -1.922 174.175 176.094 0.004 0.000 1.053 175 V CA -2.051 60.252 62.300 0.005 0.000 0.984 175 V CB 1.307 33.135 31.823 0.008 0.000 1.021 175 V HN 0.684 nan 8.190 nan 0.000 0.467 176 P HA 0.340 nan 4.420 nan 0.000 0.274 176 P C -2.281 175.022 177.300 0.005 0.000 1.256 176 P CA -0.912 62.190 63.100 0.004 0.000 0.795 176 P CB -0.228 31.475 31.700 0.004 0.000 1.038 177 P HA 0.130 nan 4.420 nan 0.000 0.330 177 P C 0.065 177.368 177.300 0.005 0.000 1.377 177 P CA 0.633 63.736 63.100 0.005 0.000 0.793 177 P CB 0.497 32.200 31.700 0.004 0.000 1.813 178 E N -2.511 117.692 120.200 0.005 0.000 2.238 178 E HA 0.504 4.854 4.350 0.000 0.000 0.252 178 E C -0.929 175.674 176.600 0.004 0.000 1.317 178 E CA 0.120 56.522 56.400 0.005 0.000 0.921 178 E CB 0.765 30.469 29.700 0.005 0.000 1.626 178 E HN 0.665 nan 8.360 nan 0.000 0.488 179 D N 0.000 120.402 120.400 0.004 0.000 6.856 179 D HA 0.000 4.640 4.640 0.000 0.000 0.175 179 D CA 0.000 nan 54.000 nan 0.000 0.868 179 D CB 0.000 nan 40.800 nan 0.000 0.688 179 D HN 0.000 nan 8.370 nan 0.000 0.683