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 2v49_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 0.000 175.850 175.900 -0.083 0.000 1.272 3 Y CA 0.000 58.057 58.100 -0.071 0.000 1.940 3 Y CB 0.000 38.420 38.460 -0.066 0.000 1.050 4 R N 1.302 121.856 120.500 0.091 0.000 2.589 4 R HA 0.858 5.198 4.340 -0.000 0.000 0.293 4 R C -1.671 174.634 176.300 0.010 0.000 0.963 4 R CA -0.995 55.111 56.100 0.011 0.000 0.905 4 R CB 2.098 32.397 30.300 -0.002 0.000 1.144 4 R HN 0.552 nan 8.270 nan 0.000 0.459 5 L N 2.807 124.016 121.223 -0.024 0.000 2.614 5 L HA 0.287 4.627 4.340 -0.000 0.000 0.264 5 L C -1.240 175.646 176.870 0.027 0.000 0.940 5 L CA -1.073 53.773 54.840 0.010 0.000 0.903 5 L CB 2.258 44.308 42.059 -0.016 0.000 1.306 5 L HN 0.494 nan 8.230 nan 0.000 0.410 6 K N 2.474 122.936 120.400 0.104 0.000 2.436 6 K HA 0.217 4.537 4.320 -0.000 0.000 0.282 6 K C 0.771 177.552 176.600 0.301 0.000 1.044 6 K CA 0.287 56.640 56.287 0.109 0.000 1.028 6 K CB 1.042 33.580 32.500 0.064 0.000 0.919 6 K HN 0.618 nan 8.250 nan 0.000 0.474 7 A N 3.547 126.455 122.820 0.147 0.000 1.984 7 A HA 0.098 4.418 4.320 -0.000 0.000 0.214 7 A C -0.443 177.263 177.584 0.204 0.000 1.173 7 A CA 0.364 52.496 52.037 0.158 0.000 0.673 7 A CB -0.624 18.383 19.000 0.011 0.000 0.830 7 A HN 0.680 nan 8.150 nan 0.000 0.453 8 Y N -3.652 116.523 120.300 -0.209 0.000 2.500 8 Y HA -0.242 4.308 4.550 -0.000 0.000 0.064 8 Y C -0.304 175.423 175.900 -0.288 0.000 1.696 8 Y CA 0.154 58.059 58.100 -0.326 0.000 1.423 8 Y CB -1.121 36.848 38.460 -0.818 0.000 2.068 8 Y HN 0.296 nan 8.280 nan 0.000 0.253 9 Y N 1.417 121.650 120.300 -0.112 0.000 2.342 9 Y HA 0.428 4.978 4.550 -0.000 0.000 0.338 9 Y C 0.544 176.588 175.900 0.240 0.000 0.965 9 Y CA -0.870 57.254 58.100 0.040 0.000 1.159 9 Y CB 1.091 39.598 38.460 0.080 0.000 1.157 9 Y HN 0.232 nan 8.280 nan 0.000 0.486 10 R N 3.369 123.992 120.500 0.205 0.000 2.216 10 R HA 0.070 4.410 4.340 -0.000 0.000 0.332 10 R C 0.254 176.702 176.300 0.247 0.000 1.056 10 R CA -0.139 56.186 56.100 0.376 0.000 0.901 10 R CB 0.889 31.360 30.300 0.285 0.000 1.039 10 R HN 0.782 nan 8.270 nan 0.000 0.456 11 E N 1.676 122.023 120.200 0.245 0.000 2.170 11 E HA 0.081 4.431 4.350 -0.000 0.000 0.191 11 E C 0.687 177.353 176.600 0.110 0.000 0.981 11 E CA 0.603 57.107 56.400 0.172 0.000 0.830 11 E CB 0.390 30.176 29.700 0.143 0.000 0.775 11 E HN 0.804 nan 8.360 nan 0.000 0.470 12 G N 0.522 109.378 108.800 0.092 0.000 3.035 12 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.214 12 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.214 12 G C -0.960 173.951 174.900 0.017 0.000 1.063 12 G CA -0.499 44.631 45.100 0.050 0.000 1.109 12 G HN 0.070 nan 8.290 nan 0.000 0.563 13 E N 0.825 121.020 120.200 -0.009 0.000 2.244 13 E HA 0.409 4.759 4.350 -0.000 0.000 0.260 13 E C 0.165 176.732 176.600 -0.055 0.000 0.884 13 E CA -1.013 55.368 56.400 -0.032 0.000 0.777 13 E CB 1.110 30.786 29.700 -0.040 0.000 1.197 13 E HN 0.433 nan 8.360 nan 0.000 0.416 14 K N 1.982 122.356 120.400 -0.043 0.000 3.730 14 K HA -0.173 4.147 4.320 -0.000 0.000 0.276 14 K C -2.206 174.361 176.600 -0.055 0.000 0.904 14 K CA -0.137 56.122 56.287 -0.047 0.000 0.741 14 K CB -0.900 31.571 32.500 -0.048 0.000 1.542 14 K HN 0.354 nan 8.250 nan 0.000 0.446 15 P HA -0.183 nan 4.420 nan 0.000 0.224 15 P C 1.155 178.425 177.300 -0.050 0.000 1.142 15 P CA 1.111 64.181 63.100 -0.051 0.000 0.778 15 P CB 0.272 31.939 31.700 -0.056 0.000 0.764 16 S N -1.609 114.062 115.700 -0.047 0.000 2.436 16 S HA 0.051 4.521 4.470 -0.000 0.000 0.228 16 S C 1.731 176.305 174.600 -0.043 0.000 1.014 16 S CA 0.983 59.157 58.200 -0.042 0.000 0.950 16 S CB -0.390 62.788 63.200 -0.037 0.000 0.784 16 S HN 0.098 nan 8.310 nan 0.000 0.504 17 A N 0.700 123.490 122.820 -0.050 0.000 1.942 17 A HA 0.326 4.646 4.320 -0.000 0.000 0.209 17 A C 1.797 179.343 177.584 -0.063 0.000 1.214 17 A CA 0.459 52.465 52.037 -0.052 0.000 0.686 17 A CB -0.818 18.149 19.000 -0.055 0.000 0.871 17 A HN 0.437 nan 8.150 nan 0.000 0.460 18 L N 1.152 122.328 121.223 -0.079 0.000 2.064 18 L HA -0.374 3.966 4.340 -0.000 0.000 0.234 18 L C 2.800 179.631 176.870 -0.064 0.000 1.103 18 L CA 3.076 57.860 54.840 -0.093 0.000 0.824 18 L CB -0.490 41.526 42.059 -0.073 0.000 0.919 18 L HN 0.628 nan 8.230 nan 0.000 0.447 19 R N -1.420 119.050 120.500 -0.051 0.000 2.073 19 R HA -0.147 4.193 4.340 -0.000 0.000 0.229 19 R C 2.334 178.610 176.300 -0.040 0.000 1.120 19 R CA 1.364 57.437 56.100 -0.045 0.000 0.967 19 R CB -0.792 29.481 30.300 -0.045 0.000 0.862 19 R HN 0.247 nan 8.270 nan 0.000 0.436 20 R N 0.751 121.227 120.500 -0.040 0.000 2.170 20 R HA -0.143 4.197 4.340 -0.000 0.000 0.242 20 R C 1.818 178.099 176.300 -0.031 0.000 1.145 20 R CA 1.577 57.657 56.100 -0.034 0.000 0.984 20 R CB -0.130 30.150 30.300 -0.033 0.000 0.869 20 R HN 0.453 nan 8.270 nan 0.000 0.455 21 A N -1.754 121.044 122.820 -0.037 0.000 2.054 21 A HA 0.336 4.656 4.320 -0.000 0.000 0.221 21 A C 1.487 179.054 177.584 -0.028 0.000 1.587 21 A CA 0.851 52.868 52.037 -0.034 0.000 0.664 21 A CB -0.068 18.905 19.000 -0.045 0.000 1.248 21 A HN 0.407 nan 8.150 nan 0.000 0.527 22 G N -1.158 107.622 108.800 -0.034 0.000 4.406 22 G HA2 0.239 4.199 3.960 -0.000 0.000 0.212 22 G HA3 0.239 4.199 3.960 -0.000 0.000 0.212 22 G C -0.333 174.552 174.900 -0.025 0.000 0.941 22 G CA -0.384 44.702 45.100 -0.024 0.000 0.821 22 G HN 0.174 nan 8.290 nan 0.000 0.429 23 K N 0.886 121.265 120.400 -0.034 0.000 2.138 23 K HA 0.603 4.923 4.320 -0.000 0.000 0.263 23 K C -0.975 175.618 176.600 -0.012 0.000 0.965 23 K CA -0.878 55.402 56.287 -0.012 0.000 0.868 23 K CB 2.745 35.234 32.500 -0.019 0.000 1.083 23 K HN 0.217 nan 8.250 nan 0.000 0.443 24 L N 3.966 125.188 121.223 -0.001 0.000 2.280 24 L HA 0.391 4.731 4.340 -0.000 0.000 0.287 24 L C -2.451 174.431 176.870 0.020 0.000 1.023 24 L CA -2.080 52.729 54.840 -0.051 0.000 0.819 24 L CB 1.100 43.056 42.059 -0.171 0.000 1.212 24 L HN 0.327 nan 8.230 nan 0.000 0.420 25 P HA 0.098 nan 4.420 nan 0.000 0.258 25 P C -0.187 177.231 177.300 0.197 0.000 1.172 25 P CA 0.364 63.596 63.100 0.220 0.000 0.762 25 P CB 0.326 32.217 31.700 0.317 0.000 0.764 26 G N 1.862 110.775 108.800 0.189 0.000 2.416 26 G HA2 0.544 4.504 3.960 -0.000 0.000 0.329 26 G HA3 0.544 4.504 3.960 -0.000 0.000 0.329 26 G C -1.374 173.624 174.900 0.162 0.000 1.173 26 G CA -0.663 44.502 45.100 0.109 0.000 0.929 26 G HN 0.492 nan 8.290 nan 0.000 0.475 27 V N 4.280 124.240 119.914 0.077 0.000 2.610 27 V HA 0.553 4.673 4.120 -0.000 0.000 0.288 27 V C -0.482 175.601 176.094 -0.019 0.000 1.055 27 V CA -0.804 61.558 62.300 0.103 0.000 0.902 27 V CB 1.167 33.137 31.823 0.245 0.000 1.030 27 V HN 0.890 nan 8.190 nan 0.000 0.448 28 M N 7.322 126.940 119.600 0.029 0.000 2.268 28 M HA 0.839 5.319 4.480 -0.000 0.000 0.344 28 M C -0.853 175.487 176.300 0.066 0.000 1.106 28 M CA -0.412 54.883 55.300 -0.008 0.000 1.010 28 M CB 1.578 34.241 32.600 0.105 0.000 1.649 28 M HN 0.624 nan 8.290 nan 0.000 0.443 29 Y N 0.064 120.465 120.300 0.169 0.000 2.974 29 Y HA 0.890 5.440 4.550 -0.000 0.000 0.310 29 Y C -0.651 175.403 175.900 0.255 0.000 1.526 29 Y CA -1.058 57.133 58.100 0.151 0.000 1.087 29 Y CB 0.831 39.330 38.460 0.064 0.000 1.404 29 Y HN 0.983 nan 8.280 nan 0.000 0.491 30 N N -0.717 118.325 118.700 0.570 0.000 3.197 30 N HA -0.034 4.706 4.740 -0.000 0.000 0.319 30 N C -0.713 174.957 175.510 0.267 0.000 1.276 30 N CA -0.441 52.954 53.050 0.575 0.000 0.799 30 N CB 0.059 38.923 38.487 0.628 0.000 1.793 30 N HN 0.801 nan 8.380 nan 0.000 0.349 31 R N 0.023 120.630 120.500 0.179 0.000 2.362 31 R HA 0.192 4.532 4.340 -0.000 0.000 0.204 31 R C 0.214 176.305 176.300 -0.348 0.000 1.088 31 R CA 0.922 56.958 56.100 -0.106 0.000 1.121 31 R CB -0.637 29.554 30.300 -0.180 0.000 0.954 31 R HN 0.479 nan 8.270 nan 0.000 0.478 32 H N -0.777 118.382 119.070 0.148 0.000 4.953 32 H HA 0.113 4.669 4.556 -0.000 0.000 0.298 32 H C -0.434 174.975 175.328 0.136 0.000 1.255 32 H CA -0.934 55.184 56.048 0.118 0.000 0.289 32 H CB -0.673 29.152 29.762 0.107 0.000 1.453 32 H HN -0.001 nan 8.280 nan 0.000 0.517 33 L N 3.071 124.480 121.223 0.310 0.000 4.444 33 L HA -0.227 4.113 4.340 -0.000 0.000 0.550 33 L C 0.099 177.092 176.870 0.205 0.000 1.072 33 L CA 0.525 55.493 54.840 0.213 0.000 0.526 33 L CB -0.054 42.117 42.059 0.188 0.000 0.633 33 L HN 0.493 nan 8.230 nan 0.000 1.083 34 N N 3.966 122.758 118.700 0.153 0.000 2.416 34 N HA 0.177 4.917 4.740 -0.000 0.000 0.267 34 N C -0.532 175.041 175.510 0.105 0.000 1.294 34 N CA -0.330 52.802 53.050 0.136 0.000 0.891 34 N CB 0.368 38.917 38.487 0.103 0.000 1.238 34 N HN 0.409 nan 8.380 nan 0.000 0.508 35 R N 1.679 122.228 120.500 0.082 0.000 2.265 35 R HA 0.243 4.583 4.340 -0.000 0.000 0.319 35 R C 0.436 176.728 176.300 -0.013 0.000 1.006 35 R CA -0.246 55.850 56.100 -0.006 0.000 0.880 35 R CB 1.311 31.549 30.300 -0.102 0.000 1.077 35 R HN 0.234 nan 8.270 nan 0.000 0.454 36 K N 0.887 121.274 120.400 -0.020 0.000 2.138 36 K HA 0.566 4.886 4.320 -0.000 0.000 0.263 36 K C -0.325 176.259 176.600 -0.026 0.000 0.965 36 K CA -0.910 55.396 56.287 0.031 0.000 0.868 36 K CB 1.649 34.196 32.500 0.079 0.000 1.083 36 K HN 0.282 nan 8.250 nan 0.000 0.443 37 V N -0.518 119.412 119.914 0.026 0.000 2.610 37 V HA 0.288 4.408 4.120 -0.000 0.000 0.298 37 V C -0.934 175.193 176.094 0.055 0.000 1.067 37 V CA -1.263 61.023 62.300 -0.023 0.000 0.894 37 V CB 0.259 32.012 31.823 -0.117 0.000 1.015 37 V HN 0.783 nan 8.190 nan 0.000 0.432 38 Y N 5.019 125.364 120.300 0.075 0.000 2.650 38 Y HA 0.649 5.199 4.550 -0.000 0.000 0.342 38 Y C 0.285 176.179 175.900 -0.011 0.000 1.110 38 Y CA -0.296 57.821 58.100 0.029 0.000 1.438 38 Y CB 0.475 38.928 38.460 -0.012 0.000 1.181 38 Y HN 0.853 nan 8.280 nan 0.000 0.526 39 V N 2.018 121.980 119.914 0.081 0.000 3.438 39 V HA 0.492 4.611 4.120 -0.000 0.000 0.298 39 V C -0.295 175.819 176.094 0.034 0.000 1.148 39 V CA -0.794 61.539 62.300 0.055 0.000 0.994 39 V CB 1.918 33.897 31.823 0.260 0.000 1.236 39 V HN 0.899 nan 8.190 nan 0.000 0.455 40 D N -0.759 119.684 120.400 0.071 0.000 2.193 40 D HA 0.339 4.979 4.640 -0.000 0.000 0.249 40 D C 0.844 177.227 176.300 0.138 0.000 1.034 40 D CA -0.348 53.691 54.000 0.065 0.000 0.902 40 D CB 2.031 42.866 40.800 0.058 0.000 1.182 40 D HN 0.599 nan 8.370 nan 0.000 0.436 41 L N 3.213 124.477 121.223 0.069 0.000 1.960 41 L HA -0.035 4.305 4.340 -0.000 0.000 0.209 41 L C 2.714 179.655 176.870 0.119 0.000 1.090 41 L CA 0.359 55.227 54.840 0.047 0.000 0.759 41 L CB -1.478 40.572 42.059 -0.014 0.000 0.892 41 L HN 0.367 nan 8.230 nan 0.000 0.436 42 V N 0.623 120.585 119.914 0.080 0.000 2.252 42 V HA -0.395 3.725 4.120 -0.000 0.000 0.255 42 V C 2.479 178.645 176.094 0.119 0.000 1.071 42 V CA 2.628 64.979 62.300 0.085 0.000 1.050 42 V CB -0.455 31.404 31.823 0.059 0.000 0.654 42 V HN 0.626 nan 8.190 nan 0.000 0.448 43 E N -0.912 119.365 120.200 0.128 0.000 2.028 43 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 43 E C 2.073 178.778 176.600 0.175 0.000 0.988 43 E CA 1.496 57.972 56.400 0.125 0.000 0.799 43 E CB -0.409 29.359 29.700 0.114 0.000 0.755 43 E HN 0.724 nan 8.360 nan 0.000 0.447 44 F N 2.786 122.781 119.950 0.075 0.000 2.087 44 F HA -0.288 4.238 4.527 -0.000 0.000 0.299 44 F C 1.858 177.740 175.800 0.136 0.000 1.100 44 F CA 1.871 59.936 58.000 0.109 0.000 1.226 44 F CB -0.342 38.694 39.000 0.060 0.000 0.983 44 F HN -0.066 nan 8.300 nan 0.000 0.479 45 D N 0.303 120.980 120.400 0.463 0.000 2.127 45 D HA -0.212 4.428 4.640 -0.000 0.000 0.206 45 D C 2.266 178.702 176.300 0.227 0.000 0.989 45 D CA 1.837 56.036 54.000 0.333 0.000 0.877 45 D CB -0.445 40.463 40.800 0.180 0.000 1.042 45 D HN 0.189 nan 8.370 nan 0.000 0.455 46 K N -0.345 120.137 120.400 0.136 0.000 2.128 46 K HA -0.252 4.068 4.320 -0.000 0.000 0.220 46 K C 2.070 178.682 176.600 0.021 0.000 1.049 46 K CA 1.954 58.280 56.287 0.065 0.000 0.948 46 K CB -0.494 32.035 32.500 0.049 0.000 0.742 46 K HN 0.081 nan 8.250 nan 0.000 0.465 47 V N 0.292 120.219 119.914 0.022 0.000 2.232 47 V HA -0.197 3.923 4.120 -0.000 0.000 0.239 47 V C 1.848 177.909 176.094 -0.056 0.000 1.040 47 V CA 1.771 64.025 62.300 -0.075 0.000 0.996 47 V CB -0.661 31.109 31.823 -0.088 0.000 0.638 47 V HN 0.235 nan 8.190 nan 0.000 0.453 48 F N 1.150 121.007 119.950 -0.157 0.000 2.106 48 F HA -0.324 4.203 4.527 -0.000 0.000 0.299 48 F C 2.703 178.508 175.800 0.008 0.000 1.082 48 F CA 1.915 59.864 58.000 -0.085 0.000 1.244 48 F CB -0.178 38.877 39.000 0.092 0.000 0.997 48 F HN 0.019 nan 8.300 nan 0.000 0.486 49 R N 0.057 120.649 120.500 0.152 0.000 2.189 49 R HA -0.282 4.058 4.340 -0.000 0.000 0.252 49 R C 1.873 178.150 176.300 -0.037 0.000 1.134 49 R CA 2.553 58.699 56.100 0.077 0.000 0.954 49 R CB -1.191 29.145 30.300 0.060 0.000 0.890 49 R HN 0.436 nan 8.270 nan 0.000 0.443 50 Q N -1.495 118.242 119.800 -0.104 0.000 2.390 50 Q HA 0.291 4.631 4.340 -0.000 0.000 0.216 50 Q C 1.949 177.862 176.000 -0.145 0.000 0.916 50 Q CA 0.853 56.591 55.803 -0.109 0.000 0.911 50 Q CB -0.247 28.402 28.738 -0.149 0.000 1.035 50 Q HN 0.314 nan 8.270 nan 0.000 0.541 51 A N 1.376 124.055 122.820 -0.236 0.000 1.836 51 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 51 A C 1.311 178.642 177.584 -0.422 0.000 1.214 51 A CA 2.206 54.109 52.037 -0.224 0.000 0.636 51 A CB -1.139 17.739 19.000 -0.204 0.000 0.847 51 A HN 0.623 nan 8.150 nan 0.000 0.451 52 S N -0.691 114.341 115.700 -1.113 0.000 3.330 52 S HA -0.291 4.179 4.470 -0.000 0.000 0.630 52 S C 0.313 174.358 174.600 -0.924 0.000 2.776 52 S CA 1.264 58.301 58.200 -1.939 0.000 3.494 52 S CB -2.050 60.605 63.200 -0.909 0.000 0.291 52 S HN 2.032 nan 8.310 nan 0.000 1.451 53 I N -1.157 119.018 120.570 -0.659 0.000 2.578 53 I HA 0.680 4.850 4.170 -0.000 0.000 0.284 53 I C 0.330 176.145 176.117 -0.503 0.000 1.156 53 I CA -0.680 60.417 61.300 -0.338 0.000 1.165 53 I CB 0.119 38.025 38.000 -0.157 0.000 1.567 53 I HN 0.608 nan 8.210 nan 0.000 0.546 54 H N 1.269 120.299 119.070 -0.067 0.000 3.950 54 H HA 0.397 4.953 4.556 -0.000 0.000 0.262 54 H C -0.112 175.028 175.328 -0.313 0.000 1.115 54 H CA -0.005 55.971 56.048 -0.121 0.000 1.171 54 H CB 0.773 30.504 29.762 -0.052 0.000 1.477 54 H HN 0.537 nan 8.280 nan 0.000 0.729 55 H N -0.241 118.890 119.070 0.102 0.000 2.990 55 H HA 0.370 4.926 4.556 -0.000 0.000 0.343 55 H C -0.426 174.926 175.328 0.040 0.000 1.270 55 H CA -0.638 55.453 56.048 0.071 0.000 1.118 55 H CB 2.440 32.270 29.762 0.113 0.000 1.861 55 H HN -0.192 nan 8.280 nan 0.000 0.544 56 V N 2.289 122.294 119.914 0.152 0.000 2.732 56 V HA 0.202 4.322 4.120 -0.000 0.000 0.297 56 V C 0.061 176.164 176.094 0.015 0.000 1.060 56 V CA -0.358 61.966 62.300 0.040 0.000 1.038 56 V CB 0.732 32.544 31.823 -0.018 0.000 1.003 56 V HN 0.349 nan 8.190 nan 0.000 0.481 57 I N 3.502 124.042 120.570 -0.050 0.000 2.476 57 I HA 0.281 4.451 4.170 -0.000 0.000 0.281 57 I C 0.015 176.029 176.117 -0.171 0.000 1.040 57 I CA -0.099 61.143 61.300 -0.097 0.000 1.094 57 I CB 1.795 39.700 38.000 -0.160 0.000 1.219 57 I HN 0.273 nan 8.210 nan 0.000 0.450 58 V N 7.001 126.836 119.914 -0.132 0.000 2.135 58 V HA 0.176 4.296 4.120 -0.000 0.000 0.287 58 V C 0.597 176.611 176.094 -0.133 0.000 1.607 58 V CA -0.628 61.594 62.300 -0.131 0.000 1.585 58 V CB -1.287 30.477 31.823 -0.099 0.000 1.470 58 V HN 0.528 nan 8.190 nan 0.000 0.513 59 L N 0.999 122.107 121.223 -0.191 0.000 2.714 59 L HA -0.047 4.293 4.340 -0.000 0.000 0.301 59 L C 0.549 177.358 176.870 -0.103 0.000 1.248 59 L CA 0.772 55.515 54.840 -0.162 0.000 0.885 59 L CB -0.291 41.627 42.059 -0.235 0.000 1.143 59 L HN 0.450 nan 8.230 nan 0.000 0.500 60 E N 3.924 124.076 120.200 -0.079 0.000 1.936 60 E HA 0.297 4.647 4.350 -0.000 0.000 0.267 60 E C -0.459 176.093 176.600 -0.080 0.000 1.076 60 E CA -0.384 55.972 56.400 -0.074 0.000 0.870 60 E CB 0.790 30.445 29.700 -0.074 0.000 1.093 60 E HN 0.437 nan 8.360 nan 0.000 0.411 61 L N 5.108 126.306 121.223 -0.041 0.000 2.700 61 L HA -0.026 4.314 4.340 -0.000 0.000 0.272 61 L C -1.784 175.057 176.870 -0.049 0.000 1.176 61 L CA -1.089 53.755 54.840 0.006 0.000 0.961 61 L CB 0.030 42.152 42.059 0.105 0.000 1.249 61 L HN 0.250 nan 8.230 nan 0.000 0.487 62 P HA -0.073 nan 4.420 nan 0.000 0.218 62 P C -0.574 176.658 177.300 -0.114 0.000 1.473 62 P CA 0.845 63.821 63.100 -0.206 0.000 0.957 62 P CB -0.061 31.399 31.700 -0.400 0.000 1.772 63 D N -0.467 119.882 120.400 -0.084 0.000 3.244 63 D HA 0.110 4.750 4.640 -0.000 0.000 0.292 63 D C 1.321 177.585 176.300 -0.059 0.000 1.652 63 D CA 0.465 54.419 54.000 -0.076 0.000 0.803 63 D CB 0.375 41.118 40.800 -0.096 0.000 1.390 63 D HN 0.249 nan 8.370 nan 0.000 0.528 64 G N 1.143 109.908 108.800 -0.059 0.000 2.417 64 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.233 64 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.233 64 G C 0.675 175.550 174.900 -0.042 0.000 1.103 64 G CA 0.092 45.163 45.100 -0.048 0.000 0.647 64 G HN 0.335 nan 8.290 nan 0.000 0.512 65 Q N 0.666 120.446 119.800 -0.033 0.000 3.067 65 Q HA 0.404 4.744 4.340 -0.000 0.000 0.206 65 Q C 0.497 176.477 176.000 -0.032 0.000 1.160 65 Q CA 1.429 57.219 55.803 -0.022 0.000 1.181 65 Q CB 0.321 29.061 28.738 0.003 0.000 1.354 65 Q HN 1.300 nan 8.270 nan 0.000 0.675 66 S N -0.315 115.366 115.700 -0.031 0.000 2.511 66 S HA 0.429 4.899 4.470 -0.000 0.000 0.283 66 S C -1.536 173.037 174.600 -0.045 0.000 1.078 66 S CA -0.831 57.342 58.200 -0.045 0.000 0.994 66 S CB 0.292 63.462 63.200 -0.049 0.000 1.171 66 S HN 0.302 nan 8.310 nan 0.000 0.444 67 L N 3.888 125.077 121.223 -0.057 0.000 2.346 67 L HA 0.708 5.048 4.340 -0.000 0.000 0.276 67 L C -2.338 174.480 176.870 -0.087 0.000 1.006 67 L CA -1.905 52.901 54.840 -0.056 0.000 0.817 67 L CB 2.083 44.120 42.059 -0.036 0.000 1.272 67 L HN 0.481 nan 8.230 nan 0.000 0.421 68 P HA 0.120 nan 4.420 nan 0.000 0.260 68 P C -0.560 176.682 177.300 -0.097 0.000 1.651 68 P CA -0.214 62.833 63.100 -0.090 0.000 1.139 68 P CB -0.066 31.589 31.700 -0.074 0.000 1.756 69 T N 1.284 115.756 114.554 -0.137 0.000 2.923 69 T HA 0.773 5.123 4.350 -0.000 0.000 0.281 69 T C -0.285 174.363 174.700 -0.088 0.000 0.995 69 T CA -0.845 61.184 62.100 -0.118 0.000 0.985 69 T CB 1.281 70.015 68.868 -0.223 0.000 1.114 69 T HN 0.155 nan 8.240 nan 0.000 0.548 70 L N 0.553 121.835 121.223 0.098 0.000 2.556 70 L HA 0.408 4.748 4.340 -0.000 0.000 0.257 70 L C -0.676 176.498 176.870 0.507 0.000 0.955 70 L CA -1.618 53.355 54.840 0.222 0.000 0.850 70 L CB 2.646 44.768 42.059 0.106 0.000 1.398 70 L HN 0.712 nan 8.230 nan 0.000 0.412 71 V N 0.359 120.584 119.914 0.519 0.000 2.434 71 V HA 0.122 4.242 4.120 -0.000 0.000 0.281 71 V C 1.162 177.370 176.094 0.190 0.000 1.005 71 V CA -0.244 62.266 62.300 0.350 0.000 1.089 71 V CB 0.262 32.410 31.823 0.542 0.000 0.978 71 V HN 0.780 nan 8.190 nan 0.000 0.474 72 R N 2.537 123.087 120.500 0.083 0.000 2.100 72 R HA 0.168 4.508 4.340 -0.000 0.000 0.220 72 R C 0.725 177.043 176.300 0.030 0.000 1.091 72 R CA 1.050 57.208 56.100 0.098 0.000 0.986 72 R CB 0.108 30.446 30.300 0.063 0.000 0.888 72 R HN 0.983 nan 8.270 nan 0.000 0.444 73 Q N -1.767 118.012 119.800 -0.035 0.000 2.894 73 Q HA 0.355 4.695 4.340 -0.000 0.000 0.328 73 Q C -1.656 174.266 176.000 -0.130 0.000 0.807 73 Q CA -0.678 55.099 55.803 -0.044 0.000 0.831 73 Q CB 1.430 30.157 28.738 -0.020 0.000 1.389 73 Q HN -0.115 nan 8.270 nan 0.000 0.489 74 V N -0.756 119.090 119.914 -0.114 0.000 3.181 74 V HA 0.751 4.871 4.120 -0.000 0.000 0.307 74 V C -1.404 174.625 176.094 -0.108 0.000 1.310 74 V CA -0.973 61.216 62.300 -0.185 0.000 1.067 74 V CB 2.170 33.867 31.823 -0.210 0.000 1.081 74 V HN 0.880 nan 8.190 nan 0.000 0.453 75 N N 0.495 119.122 118.700 -0.122 0.000 2.484 75 N HA 0.870 5.610 4.740 -0.000 0.000 0.269 75 N C -1.734 173.724 175.510 -0.086 0.000 1.237 75 N CA -0.734 52.280 53.050 -0.059 0.000 0.838 75 N CB 2.331 40.820 38.487 0.004 0.000 1.593 75 N HN 1.010 nan 8.380 nan 0.000 0.485 76 L N -1.553 119.634 121.223 -0.060 0.000 2.588 76 L HA 0.541 4.881 4.340 -0.000 0.000 0.263 76 L C -1.220 175.624 176.870 -0.044 0.000 0.935 76 L CA -0.847 53.954 54.840 -0.065 0.000 0.891 76 L CB 2.073 44.093 42.059 -0.065 0.000 1.318 76 L HN 0.530 nan 8.230 nan 0.000 0.409 77 D N 4.393 124.766 120.400 -0.045 0.000 2.422 77 D HA -0.041 4.599 4.640 -0.000 0.000 0.263 77 D C 0.907 177.190 176.300 -0.027 0.000 1.334 77 D CA -0.001 53.978 54.000 -0.034 0.000 1.105 77 D CB 0.861 41.640 40.800 -0.036 0.000 1.107 77 D HN 0.516 nan 8.370 nan 0.000 0.522 78 K N 2.171 122.558 120.400 -0.022 0.000 2.032 78 K HA -0.260 4.060 4.320 -0.000 0.000 0.225 78 K C 1.094 177.686 176.600 -0.014 0.000 0.881 78 K CA 1.555 57.833 56.287 -0.016 0.000 1.002 78 K CB -1.083 31.409 32.500 -0.013 0.000 0.748 78 K HN 0.606 nan 8.250 nan 0.000 0.569 79 R N 2.385 122.877 120.500 -0.013 0.000 2.538 79 R HA -0.059 4.281 4.340 -0.000 0.000 0.282 79 R C -0.038 176.254 176.300 -0.013 0.000 1.009 79 R CA 0.619 56.712 56.100 -0.011 0.000 1.063 79 R CB -0.047 30.246 30.300 -0.011 0.000 0.945 79 R HN 0.388 nan 8.270 nan 0.000 0.414 80 R N 0.864 121.358 120.500 -0.010 0.000 3.919 80 R HA -0.194 4.146 4.340 -0.000 0.000 0.412 80 R C 0.543 176.837 176.300 -0.011 0.000 1.102 80 R CA 1.194 57.289 56.100 -0.010 0.000 1.082 80 R CB -2.175 28.118 30.300 -0.013 0.000 1.671 80 R HN 1.077 nan 8.270 nan 0.000 0.540 81 R N -0.297 120.196 120.500 -0.011 0.000 3.750 81 R HA -0.273 4.067 4.340 -0.000 0.000 0.495 81 R C 0.179 176.464 176.300 -0.025 0.000 0.241 81 R CA 1.922 58.015 56.100 -0.012 0.000 1.551 81 R CB -0.664 29.635 30.300 -0.002 0.000 0.956 81 R HN 0.562 nan 8.270 nan 0.000 0.584 82 R N 0.458 120.942 120.500 -0.027 0.000 1.041 82 R HA -0.117 4.223 4.340 -0.000 0.000 0.426 82 R C -2.683 173.566 176.300 -0.085 0.000 1.363 82 R CA 0.548 56.619 56.100 -0.048 0.000 1.277 82 R CB -0.422 29.851 30.300 -0.046 0.000 3.597 82 R HN 0.477 nan 8.270 nan 0.000 0.505 83 P HA 0.016 nan 4.420 nan 0.000 0.275 83 P C 0.027 177.200 177.300 -0.211 0.000 1.276 83 P CA 0.022 62.986 63.100 -0.227 0.000 0.782 83 P CB 1.293 32.759 31.700 -0.391 0.000 0.851 84 E N 2.627 122.734 120.200 -0.155 0.000 2.006 84 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 84 E C 0.203 176.760 176.600 -0.072 0.000 0.993 84 E CA 1.623 57.965 56.400 -0.096 0.000 0.808 84 E CB -0.066 29.602 29.700 -0.055 0.000 0.764 84 E HN 0.681 nan 8.360 nan 0.000 0.449 85 H N -2.003 116.937 119.070 -0.216 0.000 3.016 85 H HA 0.514 5.070 4.556 -0.000 0.000 0.362 85 H C -1.276 173.874 175.328 -0.297 0.000 1.233 85 H CA -0.758 55.156 56.048 -0.223 0.000 1.124 85 H CB 1.280 30.956 29.762 -0.143 0.000 1.850 85 H HN -0.157 nan 8.280 nan 0.000 0.549 86 V N 2.061 121.288 119.914 -1.145 0.000 3.126 86 V HA 0.460 4.580 4.120 -0.000 0.000 0.314 86 V C -1.036 174.408 176.094 -1.084 0.000 1.138 86 V CA -0.793 60.934 62.300 -0.954 0.000 1.034 86 V CB 2.079 33.434 31.823 -0.780 0.000 1.075 86 V HN 0.948 nan 8.190 nan 0.000 0.442 87 D N 0.145 120.044 120.400 -0.836 0.000 2.934 87 D HA 0.465 5.105 4.640 -0.000 0.000 0.230 87 D C -1.459 174.361 176.300 -0.799 0.000 1.204 87 D CA -0.338 53.251 54.000 -0.686 0.000 0.873 87 D CB 1.900 42.496 40.800 -0.339 0.000 1.645 87 D HN 0.340 nan 8.370 nan 0.000 0.502 88 F N 1.223 120.972 119.950 -0.335 0.000 2.382 88 F HA 0.314 4.841 4.527 -0.000 0.000 0.361 88 F C 0.014 175.681 175.800 -0.222 0.000 1.109 88 F CA -1.237 56.639 58.000 -0.207 0.000 1.031 88 F CB 1.670 40.608 39.000 -0.103 0.000 1.234 88 F HN 0.232 nan 8.300 nan 0.000 0.445 89 F N 4.934 124.843 119.950 -0.068 0.000 2.438 89 F HA 0.385 4.912 4.527 -0.000 0.000 0.360 89 F C -0.276 175.558 175.800 0.057 0.000 1.118 89 F CA -0.850 57.144 58.000 -0.010 0.000 1.164 89 F CB 0.652 39.696 39.000 0.072 0.000 1.131 89 F HN 0.024 nan 8.300 nan 0.000 0.527 90 V N 7.986 128.054 119.914 0.257 0.000 2.299 90 V HA 0.045 4.165 4.120 -0.000 0.000 0.255 90 V C -0.064 175.964 176.094 -0.111 0.000 1.100 90 V CA -0.660 61.665 62.300 0.042 0.000 0.938 90 V CB -0.136 31.738 31.823 0.084 0.000 1.139 90 V HN 0.502 nan 8.190 nan 0.000 0.490 91 L N 3.322 124.354 121.223 -0.317 0.000 2.426 91 L HA 0.530 4.870 4.340 -0.000 0.000 0.271 91 L C 0.917 177.694 176.870 -0.154 0.000 1.169 91 L CA 0.879 55.498 54.840 -0.369 0.000 0.836 91 L CB 0.161 41.974 42.059 -0.411 0.000 1.112 91 L HN 0.371 nan 8.230 nan 0.000 0.465 92 S N -0.083 115.558 115.700 -0.098 0.000 3.325 92 S HA 0.108 4.578 4.470 -0.000 0.000 0.254 92 S C 0.289 174.867 174.600 -0.036 0.000 1.084 92 S CA 0.460 58.635 58.200 -0.042 0.000 0.786 92 S CB 0.299 63.504 63.200 0.008 0.000 0.849 92 S HN 0.969 nan 8.310 nan 0.000 0.483 93 D N -0.311 120.073 120.400 -0.026 0.000 2.249 93 D HA 0.045 4.685 4.640 -0.000 0.000 0.371 93 D C -0.439 175.852 176.300 -0.015 0.000 1.055 93 D CA -0.093 53.896 54.000 -0.018 0.000 0.897 93 D CB -0.514 40.286 40.800 -0.000 0.000 1.466 93 D HN 0.014 nan 8.370 nan 0.000 0.516 94 E N 3.542 123.733 120.200 -0.016 0.000 2.081 94 E HA 0.167 4.517 4.350 -0.000 0.000 0.270 94 E C -2.038 174.551 176.600 -0.017 0.000 1.180 94 E CA -1.458 54.940 56.400 -0.003 0.000 0.926 94 E CB 0.295 30.005 29.700 0.018 0.000 1.035 94 E HN 0.333 nan 8.360 nan 0.000 0.418 95 P HA -0.039 nan 4.420 nan 0.000 0.264 95 P C -0.145 177.171 177.300 0.028 0.000 1.183 95 P CA 0.218 63.319 63.100 0.003 0.000 0.763 95 P CB 1.084 32.791 31.700 0.011 0.000 0.807 96 V N 2.103 122.037 119.914 0.032 0.000 3.232 96 V HA 0.300 4.420 4.120 -0.000 0.000 0.303 96 V C -1.147 175.008 176.094 0.103 0.000 1.311 96 V CA -0.917 61.439 62.300 0.093 0.000 1.061 96 V CB 2.440 34.347 31.823 0.141 0.000 1.085 96 V HN 0.383 nan 8.190 nan 0.000 0.447 97 E N 3.804 124.093 120.200 0.149 0.000 2.338 97 E HA 0.661 5.011 4.350 -0.000 0.000 0.272 97 E C -0.314 176.397 176.600 0.186 0.000 1.029 97 E CA 0.244 56.734 56.400 0.150 0.000 0.872 97 E CB 1.082 30.875 29.700 0.156 0.000 1.015 97 E HN 0.729 nan 8.360 nan 0.000 0.417 98 M N 0.234 119.946 119.600 0.186 0.000 2.373 98 M HA 0.353 4.833 4.480 -0.000 0.000 0.290 98 M C -1.682 174.793 176.300 0.291 0.000 1.143 98 M CA -0.707 54.723 55.300 0.217 0.000 0.949 98 M CB 1.192 33.872 32.600 0.134 0.000 1.756 98 M HN 0.365 nan 8.290 nan 0.000 0.494 99 Y N 1.891 122.223 120.300 0.053 0.000 2.496 99 Y HA 0.444 4.994 4.550 -0.000 0.000 0.334 99 Y C 0.149 176.104 175.900 0.091 0.000 1.080 99 Y CA -0.936 57.186 58.100 0.036 0.000 1.355 99 Y CB 1.090 39.585 38.460 0.059 0.000 1.193 99 Y HN 0.610 nan 8.280 nan 0.000 0.523 100 V N 7.445 127.427 119.914 0.113 0.000 2.581 100 V HA 0.387 4.507 4.120 -0.000 0.000 0.303 100 V C -2.120 173.912 176.094 -0.102 0.000 1.041 100 V CA -2.814 59.493 62.300 0.012 0.000 0.907 100 V CB 1.869 33.684 31.823 -0.014 0.000 0.994 100 V HN 0.529 nan 8.190 nan 0.000 0.442 101 P HA 0.069 nan 4.420 nan 0.000 0.276 101 P C -1.178 175.974 177.300 -0.246 0.000 1.286 101 P CA 0.333 63.263 63.100 -0.284 0.000 0.883 101 P CB 0.308 31.864 31.700 -0.241 0.000 1.125 102 L N -0.540 120.455 121.223 -0.381 0.000 2.565 102 L HA 0.339 4.679 4.340 -0.000 0.000 0.261 102 L C -0.063 176.348 176.870 -0.765 0.000 0.932 102 L CA -0.599 53.855 54.840 -0.643 0.000 0.878 102 L CB 2.287 43.768 42.059 -0.964 0.000 1.333 102 L HN 0.183 nan 8.230 nan 0.000 0.409 103 R N 3.231 123.294 120.500 -0.729 0.000 2.937 103 R HA 0.256 4.596 4.340 -0.000 0.000 0.264 103 R C -0.707 175.368 176.300 -0.375 0.000 1.334 103 R CA -0.461 55.305 56.100 -0.557 0.000 1.516 103 R CB -0.014 29.915 30.300 -0.619 0.000 1.187 103 R HN 0.350 nan 8.270 nan 0.000 0.609 104 F N 1.018 120.897 119.950 -0.119 0.000 2.575 104 F HA -0.008 4.519 4.527 -0.000 0.000 0.380 104 F C 0.991 176.751 175.800 -0.067 0.000 1.153 104 F CA 0.008 57.963 58.000 -0.076 0.000 1.360 104 F CB -0.364 38.604 39.000 -0.053 0.000 1.722 104 F HN -0.008 nan 8.300 nan 0.000 0.647 105 V N 0.550 120.487 119.914 0.038 0.000 2.532 105 V HA 0.839 4.959 4.120 -0.000 0.000 0.295 105 V C 0.390 176.497 176.094 0.021 0.000 1.041 105 V CA -0.108 62.201 62.300 0.016 0.000 0.926 105 V CB 1.455 33.258 31.823 -0.034 0.000 0.992 105 V HN 0.601 nan 8.190 nan 0.000 0.457 106 G N 3.535 112.347 108.800 0.021 0.000 2.678 106 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.175 106 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.175 106 G C -0.171 174.740 174.900 0.019 0.000 1.078 106 G CA -0.253 44.858 45.100 0.018 0.000 0.864 106 G HN 1.039 nan 8.290 nan 0.000 0.521 107 T N 2.760 117.323 114.554 0.015 0.000 2.891 107 T HA 0.364 4.714 4.350 -0.000 0.000 0.296 107 T C -0.748 173.957 174.700 0.007 0.000 1.025 107 T CA 0.938 63.044 62.100 0.010 0.000 1.149 107 T CB 1.514 70.386 68.868 0.006 0.000 1.007 107 T HN 0.557 nan 8.240 nan 0.000 0.528 108 P HA 0.625 nan 4.420 nan 0.000 0.348 108 P C -0.391 176.909 177.300 -0.000 0.000 1.245 108 P CA -0.619 62.483 63.100 0.003 0.000 0.789 108 P CB 0.894 32.595 31.700 0.003 0.000 1.739 109 A N -1.403 121.416 122.820 -0.001 0.000 2.262 109 A HA 0.554 4.874 4.320 -0.000 0.000 0.273 109 A C 0.920 178.501 177.584 -0.006 0.000 1.202 109 A CA 0.567 52.603 52.037 -0.002 0.000 0.811 109 A CB -1.475 17.524 19.000 -0.002 0.000 1.159 109 A HN 0.917 nan 8.150 nan 0.000 0.505 110 G N -2.211 106.585 108.800 -0.007 0.000 2.641 110 G HA2 0.111 4.071 3.960 -0.000 0.000 0.254 110 G HA3 0.111 4.071 3.960 -0.000 0.000 0.254 110 G C 1.020 175.914 174.900 -0.010 0.000 1.315 110 G CA 1.092 46.186 45.100 -0.010 0.000 0.907 110 G HN 2.352 nan 8.290 nan 0.000 0.572 111 V N -1.341 118.566 119.914 -0.013 0.000 1.661 111 V HA -0.348 3.772 4.120 -0.000 0.000 0.041 111 V C 1.863 177.953 176.094 -0.007 0.000 0.464 111 V CA 3.881 66.174 62.300 -0.011 0.000 1.482 111 V CB -0.516 31.301 31.823 -0.011 0.000 1.753 111 V HN 2.166 nan 8.190 nan 0.000 0.767 112 R N -0.600 119.896 120.500 -0.006 0.000 2.535 112 R HA 0.656 4.996 4.340 -0.000 0.000 0.323 112 R C 0.814 177.111 176.300 -0.005 0.000 0.979 112 R CA 1.114 57.211 56.100 -0.004 0.000 1.120 112 R CB 0.478 30.776 30.300 -0.003 0.000 1.306 112 R HN 0.749 nan 8.270 nan 0.000 0.540 113 A N -1.159 121.657 122.820 -0.006 0.000 2.701 113 A HA 0.632 4.952 4.320 -0.000 0.000 0.241 113 A C 0.596 178.176 177.584 -0.008 0.000 1.231 113 A CA 0.092 52.125 52.037 -0.006 0.000 1.003 113 A CB 0.203 19.200 19.000 -0.006 0.000 1.281 113 A HN 0.506 nan 8.150 nan 0.000 0.600 114 G N -1.080 107.715 108.800 -0.009 0.000 2.466 114 G HA2 0.497 4.457 3.960 -0.000 0.000 0.316 114 G HA3 0.497 4.457 3.960 -0.000 0.000 0.316 114 G C 0.853 175.745 174.900 -0.014 0.000 1.270 114 G CA 0.299 45.392 45.100 -0.011 0.000 0.982 114 G HN 2.383 nan 8.290 nan 0.000 0.506 115 G N -1.826 106.964 108.800 -0.017 0.000 3.276 115 G HA2 0.303 4.263 3.960 -0.000 0.000 0.540 115 G HA3 0.303 4.263 3.960 -0.000 0.000 0.540 115 G C 0.377 175.261 174.900 -0.027 0.000 0.717 115 G CA 0.572 45.658 45.100 -0.022 0.000 1.000 115 G HN 1.974 nan 8.290 nan 0.000 0.509 116 V N 4.327 124.221 119.914 -0.034 0.000 4.862 116 V HA 0.812 4.932 4.120 -0.000 0.000 0.277 116 V C 1.590 177.647 176.094 -0.061 0.000 1.408 116 V CA -0.102 62.174 62.300 -0.041 0.000 0.789 116 V CB 0.473 32.272 31.823 -0.039 0.000 1.327 116 V HN 1.219 nan 8.190 nan 0.000 0.433 117 L N -0.652 120.522 121.223 -0.083 0.000 2.687 117 L HA 0.853 5.193 4.340 -0.000 0.000 0.252 117 L C -0.462 176.321 176.870 -0.146 0.000 1.115 117 L CA -0.575 54.188 54.840 -0.129 0.000 0.893 117 L CB 1.074 43.026 42.059 -0.177 0.000 1.670 117 L HN 0.567 nan 8.230 nan 0.000 0.531 118 Q N 0.591 120.263 119.800 -0.214 0.000 3.068 118 Q HA 0.172 4.512 4.340 -0.000 0.000 0.209 118 Q C -1.611 174.216 176.000 -0.288 0.000 0.802 118 Q CA -0.308 55.379 55.803 -0.194 0.000 0.848 118 Q CB 0.741 29.397 28.738 -0.137 0.000 1.459 118 Q HN 0.714 nan 8.270 nan 0.000 0.455 119 E N 3.748 123.744 120.200 -0.340 0.000 2.127 119 E HA 0.073 4.423 4.350 -0.000 0.000 0.295 119 E C -0.128 176.405 176.600 -0.111 0.000 1.155 119 E CA -0.000 56.144 56.400 -0.427 0.000 1.201 119 E CB -0.142 29.403 29.700 -0.258 0.000 1.083 119 E HN 0.384 nan 8.360 nan 0.000 0.472 120 I N 3.477 123.983 120.570 -0.107 0.000 2.349 120 I HA 0.080 4.250 4.170 -0.000 0.000 0.302 120 I C 0.001 176.179 176.117 0.102 0.000 1.180 120 I CA 0.212 61.487 61.300 -0.042 0.000 1.405 120 I CB -2.058 35.892 38.000 -0.084 0.000 1.474 120 I HN 0.695 nan 8.210 nan 0.000 0.632 121 H N 3.759 122.884 119.070 0.091 0.000 3.604 121 H HA -0.099 4.457 4.556 -0.000 0.000 0.391 121 H C 0.983 176.460 175.328 0.248 0.000 1.269 121 H CA 0.024 56.146 56.048 0.123 0.000 1.370 121 H CB 0.087 29.865 29.762 0.028 0.000 1.450 121 H HN 0.682 nan 8.280 nan 0.000 0.443 122 R N 1.100 121.843 120.500 0.404 0.000 2.323 122 R HA 0.045 4.385 4.340 -0.000 0.000 0.198 122 R C -0.571 175.798 176.300 0.115 0.000 0.988 122 R CA 1.176 57.544 56.100 0.448 0.000 1.041 122 R CB -0.004 30.499 30.300 0.339 0.000 0.926 122 R HN 0.375 nan 8.270 nan 0.000 0.476 123 D N 0.702 121.169 120.400 0.111 0.000 2.970 123 D HA 0.285 4.925 4.640 -0.000 0.000 0.230 123 D C -0.289 175.837 176.300 -0.289 0.000 1.276 123 D CA -0.829 53.154 54.000 -0.028 0.000 0.910 123 D CB 1.125 42.026 40.800 0.169 0.000 1.590 123 D HN 0.220 nan 8.370 nan 0.000 0.551 124 I N -1.001 119.384 120.570 -0.308 0.000 2.566 124 I HA 0.503 4.673 4.170 -0.000 0.000 0.303 124 I C -0.234 175.586 176.117 -0.495 0.000 0.983 124 I CA -1.429 59.575 61.300 -0.494 0.000 1.235 124 I CB 1.507 39.365 38.000 -0.237 0.000 1.386 124 I HN 0.391 nan 8.210 nan 0.000 0.494 125 L N 5.874 126.710 121.223 -0.644 0.000 2.380 125 L HA 0.587 4.927 4.340 -0.000 0.000 0.273 125 L C -0.440 176.387 176.870 -0.071 0.000 1.138 125 L CA -0.409 54.269 54.840 -0.270 0.000 0.832 125 L CB 1.185 43.133 42.059 -0.186 0.000 1.124 125 L HN 0.701 nan 8.230 nan 0.000 0.454 126 V N 1.551 121.486 119.914 0.035 0.000 2.932 126 V HA 0.466 4.586 4.120 -0.000 0.000 0.307 126 V C -0.893 175.233 176.094 0.053 0.000 1.147 126 V CA -1.124 61.192 62.300 0.027 0.000 0.951 126 V CB 1.761 33.588 31.823 0.007 0.000 1.031 126 V HN 0.761 nan 8.190 nan 0.000 0.426 127 K N 2.177 122.601 120.400 0.040 0.000 2.262 127 K HA 0.797 5.117 4.320 -0.000 0.000 0.282 127 K C -1.129 175.486 176.600 0.026 0.000 1.066 127 K CA -0.324 55.989 56.287 0.043 0.000 0.901 127 K CB 1.478 34.002 32.500 0.039 0.000 1.089 127 K HN 0.872 nan 8.250 nan 0.000 0.476 128 V N 2.142 122.070 119.914 0.023 0.000 3.204 128 V HA 0.281 4.401 4.120 -0.000 0.000 0.298 128 V C -1.155 174.936 176.094 -0.006 0.000 1.328 128 V CA -0.701 61.602 62.300 0.005 0.000 1.035 128 V CB 2.388 34.210 31.823 -0.002 0.000 1.095 128 V HN 0.811 nan 8.190 nan 0.000 0.442 129 S N 4.223 119.915 115.700 -0.013 0.000 2.565 129 S HA 0.409 4.879 4.470 -0.000 0.000 0.276 129 S C -1.613 172.965 174.600 -0.037 0.000 1.326 129 S CA -0.628 57.559 58.200 -0.022 0.000 1.045 129 S CB 1.434 64.623 63.200 -0.018 0.000 0.918 129 S HN 0.704 nan 8.310 nan 0.000 0.505 130 P HA -0.171 nan 4.420 nan 0.000 0.219 130 P C 0.865 178.132 177.300 -0.055 0.000 1.158 130 P CA 1.691 64.748 63.100 -0.071 0.000 0.895 130 P CB 0.110 31.762 31.700 -0.081 0.000 0.792 131 R N -1.918 118.556 120.500 -0.044 0.000 2.193 131 R HA 0.063 4.403 4.340 -0.000 0.000 0.213 131 R C 0.897 177.177 176.300 -0.034 0.000 1.055 131 R CA 0.403 56.480 56.100 -0.039 0.000 0.995 131 R CB -0.623 29.656 30.300 -0.035 0.000 0.893 131 R HN 0.154 nan 8.270 nan 0.000 0.459 132 N N 1.630 120.310 118.700 -0.032 0.000 3.050 132 N HA 0.039 4.779 4.740 -0.000 0.000 0.289 132 N C -0.948 174.543 175.510 -0.032 0.000 1.209 132 N CA 0.238 53.271 53.050 -0.029 0.000 1.154 132 N CB 0.336 38.809 38.487 -0.024 0.000 1.444 132 N HN 0.052 nan 8.380 nan 0.000 0.529 133 I N 2.799 123.351 120.570 -0.031 0.000 2.256 133 I HA 0.139 4.309 4.170 -0.000 0.000 0.294 133 I C -1.409 174.685 176.117 -0.038 0.000 1.127 133 I CA -1.609 59.669 61.300 -0.036 0.000 1.247 133 I CB 0.712 38.711 38.000 -0.001 0.000 1.460 133 I HN 0.059 nan 8.210 nan 0.000 0.511 134 P HA 0.084 nan 4.420 nan 0.000 0.228 134 P C 0.475 177.718 177.300 -0.095 0.000 1.748 134 P CA -0.010 63.053 63.100 -0.062 0.000 0.909 134 P CB 0.117 31.794 31.700 -0.037 0.000 1.882 135 E N -0.113 120.039 120.200 -0.081 0.000 3.378 135 E HA -0.314 4.036 4.350 -0.000 0.000 0.207 135 E C 0.623 177.179 176.600 -0.073 0.000 1.048 135 E CA 2.269 58.635 56.400 -0.057 0.000 1.889 135 E CB -1.022 28.516 29.700 -0.270 0.000 1.773 135 E HN 0.521 nan 8.360 nan 0.000 0.325 136 F N -1.353 118.582 119.950 -0.025 0.000 3.205 136 F HA 0.789 5.316 4.527 -0.000 0.000 0.336 136 F C -0.875 174.874 175.800 -0.084 0.000 1.255 136 F CA -1.510 56.438 58.000 -0.087 0.000 0.998 136 F CB 1.035 39.974 39.000 -0.101 0.000 1.531 136 F HN 0.061 nan 8.300 nan 0.000 0.521 137 I N 0.330 121.135 120.570 0.393 0.000 2.775 137 I HA 0.357 4.527 4.170 -0.000 0.000 0.295 137 I C -1.103 174.998 176.117 -0.027 0.000 1.287 137 I CA -0.625 60.778 61.300 0.171 0.000 1.029 137 I CB 2.078 40.100 38.000 0.037 0.000 1.282 137 I HN 0.697 nan 8.210 nan 0.000 0.426 138 E N 3.940 124.145 120.200 0.007 0.000 2.485 138 E HA 0.151 4.500 4.350 -0.000 0.000 0.266 138 E C -0.901 175.626 176.600 -0.122 0.000 1.137 138 E CA 0.563 56.924 56.400 -0.065 0.000 1.010 138 E CB 0.397 30.092 29.700 -0.007 0.000 0.986 138 E HN 0.325 nan 8.360 nan 0.000 0.460 139 V N 2.282 122.124 119.914 -0.120 0.000 2.944 139 V HA 0.039 4.159 4.120 -0.000 0.000 0.259 139 V C -1.000 175.084 176.094 -0.017 0.000 0.849 139 V CA -0.705 61.538 62.300 -0.094 0.000 0.976 139 V CB 0.863 32.556 31.823 -0.218 0.000 0.997 139 V HN 0.743 nan 8.190 nan 0.000 0.498 140 D N 1.332 121.732 120.400 0.001 0.000 2.813 140 D HA -0.050 4.590 4.640 -0.000 0.000 0.248 140 D C 1.225 177.547 176.300 0.037 0.000 1.254 140 D CA 0.052 54.062 54.000 0.016 0.000 0.921 140 D CB 0.854 41.662 40.800 0.013 0.000 1.118 140 D HN 0.337 nan 8.370 nan 0.000 0.450 141 V N 0.080 120.031 119.914 0.063 0.000 3.611 141 V HA -0.145 3.975 4.120 -0.000 0.000 0.281 141 V C 1.262 177.387 176.094 0.051 0.000 1.247 141 V CA 0.349 62.696 62.300 0.078 0.000 1.198 141 V CB -0.854 31.056 31.823 0.144 0.000 0.977 141 V HN 0.253 nan 8.190 nan 0.000 0.445 142 S N 1.329 117.050 115.700 0.036 0.000 2.506 142 S HA -0.207 4.263 4.470 -0.000 0.000 0.312 142 S C 1.271 175.883 174.600 0.020 0.000 1.079 142 S CA 1.435 59.650 58.200 0.024 0.000 1.755 142 S CB -0.955 62.255 63.200 0.017 0.000 1.371 142 S HN 0.841 nan 8.310 nan 0.000 0.430 143 G N 2.038 110.848 108.800 0.016 0.000 2.428 143 G HA2 0.434 4.394 3.960 -0.000 0.000 0.293 143 G HA3 0.434 4.394 3.960 -0.000 0.000 0.293 143 G C -0.780 174.128 174.900 0.013 0.000 1.059 143 G CA -0.126 44.982 45.100 0.012 0.000 1.194 143 G HN 0.294 nan 8.290 nan 0.000 0.435 144 L N 2.811 124.039 121.223 0.008 0.000 2.388 144 L HA 0.351 4.691 4.340 -0.000 0.000 0.267 144 L C 0.088 176.956 176.870 -0.003 0.000 0.995 144 L CA -0.783 54.059 54.840 0.004 0.000 0.864 144 L CB 1.318 43.377 42.059 0.000 0.000 1.216 144 L HN 0.540 nan 8.230 nan 0.000 0.430 145 E N 1.908 122.107 120.200 -0.001 0.000 2.404 145 E HA 0.043 4.393 4.350 -0.000 0.000 0.261 145 E C 1.546 178.140 176.600 -0.010 0.000 1.074 145 E CA -0.001 56.397 56.400 -0.004 0.000 0.917 145 E CB 0.808 30.508 29.700 0.000 0.000 0.965 145 E HN 0.524 nan 8.360 nan 0.000 0.433 146 I N 0.744 121.306 120.570 -0.013 0.000 2.530 146 I HA -0.120 4.050 4.170 -0.000 0.000 0.257 146 I C 1.767 177.874 176.117 -0.017 0.000 1.179 146 I CA 1.247 62.536 61.300 -0.019 0.000 1.440 146 I CB -0.761 37.229 38.000 -0.017 0.000 1.087 146 I HN 0.577 nan 8.210 nan 0.000 0.440 147 G N 1.778 110.572 108.800 -0.009 0.000 2.657 147 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.224 147 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.224 147 G C 0.429 175.326 174.900 -0.006 0.000 1.086 147 G CA 2.074 47.172 45.100 -0.004 0.000 0.730 147 G HN 0.863 nan 8.290 nan 0.000 0.602 148 D N -3.936 116.454 120.400 -0.016 0.000 5.416 148 D HA 0.140 4.780 4.640 -0.000 0.000 0.302 148 D C 0.244 176.518 176.300 -0.045 0.000 1.927 148 D CA 0.849 54.831 54.000 -0.030 0.000 0.772 148 D CB -0.651 40.144 40.800 -0.010 0.000 2.731 148 D HN 1.161 nan 8.370 nan 0.000 0.467 149 S N -1.727 113.953 115.700 -0.034 0.000 2.596 149 S HA 0.421 4.891 4.470 -0.000 0.000 0.274 149 S C -1.645 172.955 174.600 -0.001 0.000 1.028 149 S CA -0.842 57.338 58.200 -0.034 0.000 1.012 149 S CB -0.342 62.808 63.200 -0.082 0.000 1.261 149 S HN 1.156 nan 8.310 nan 0.000 0.465 150 L N 0.574 121.814 121.223 0.028 0.000 2.399 150 L HA 0.784 5.124 4.340 -0.000 0.000 0.265 150 L C 0.602 177.525 176.870 0.088 0.000 1.089 150 L CA -0.387 54.542 54.840 0.147 0.000 0.802 150 L CB -0.927 41.207 42.059 0.125 0.000 1.180 150 L HN 0.985 nan 8.230 nan 0.000 0.454 151 H N 0.555 119.638 119.070 0.023 0.000 3.584 151 H HA 0.652 5.208 4.556 -0.000 0.000 0.154 151 H C 1.127 176.476 175.328 0.036 0.000 1.584 151 H CA 0.286 56.349 56.048 0.025 0.000 1.585 151 H CB -0.470 29.302 29.762 0.017 0.000 0.705 151 H HN 0.783 nan 8.280 nan 0.000 0.748 152 A N -0.048 122.896 122.820 0.208 0.000 3.344 152 A HA -0.014 4.306 4.320 -0.000 0.000 0.147 152 A C 0.913 178.543 177.584 0.078 0.000 1.021 152 A CA 0.729 52.833 52.037 0.112 0.000 1.079 152 A CB -1.134 17.917 19.000 0.085 0.000 0.957 152 A HN 0.461 nan 8.150 nan 0.000 0.543 153 S N 0.690 116.419 115.700 0.048 0.000 2.560 153 S HA 0.203 4.673 4.470 -0.000 0.000 0.323 153 S C -0.863 173.755 174.600 0.031 0.000 1.191 153 S CA 0.201 58.419 58.200 0.030 0.000 1.231 153 S CB -0.876 62.334 63.200 0.017 0.000 1.224 153 S HN 0.376 nan 8.310 nan 0.000 0.545 154 D N 4.020 124.442 120.400 0.036 0.000 2.692 154 D HA 0.286 4.926 4.640 -0.000 0.000 0.290 154 D C -0.367 175.948 176.300 0.025 0.000 1.455 154 D CA -0.129 53.892 54.000 0.035 0.000 0.796 154 D CB 0.193 41.027 40.800 0.056 0.000 1.131 154 D HN 0.393 nan 8.370 nan 0.000 0.467 155 L N 0.473 121.705 121.223 0.015 0.000 2.334 155 L HA 0.425 4.765 4.340 -0.000 0.000 0.272 155 L C 0.706 177.578 176.870 0.004 0.000 1.020 155 L CA -0.891 53.952 54.840 0.005 0.000 0.812 155 L CB 2.366 44.421 42.059 -0.006 0.000 1.264 155 L HN -0.238 nan 8.230 nan 0.000 0.439 156 K N 3.606 124.008 120.400 0.003 0.000 2.518 156 K HA 0.312 4.632 4.320 -0.000 0.000 0.244 156 K C -0.725 175.879 176.600 0.006 0.000 1.232 156 K CA -0.437 55.853 56.287 0.006 0.000 1.189 156 K CB -0.280 32.225 32.500 0.008 0.000 1.737 156 K HN 0.491 nan 8.250 nan 0.000 0.333 157 L N 4.787 126.012 121.223 0.003 0.000 2.562 157 L HA 0.112 4.452 4.340 -0.000 0.000 0.271 157 L C -1.506 175.366 176.870 0.003 0.000 1.167 157 L CA -1.555 53.286 54.840 0.002 0.000 0.917 157 L CB -0.449 41.609 42.059 -0.002 0.000 1.187 157 L HN 0.392 nan 8.230 nan 0.000 0.482 158 P HA 0.048 nan 4.420 nan 0.000 0.270 158 P C -2.534 174.764 177.300 -0.003 0.000 1.221 158 P CA -0.994 62.106 63.100 -0.000 0.000 0.788 158 P CB -0.470 31.227 31.700 -0.004 0.000 0.904 159 P HA 0.140 nan 4.420 nan 0.000 0.267 159 P C 0.954 178.249 177.300 -0.007 0.000 1.209 159 P CA 1.279 64.376 63.100 -0.006 0.000 0.763 159 P CB -0.091 31.605 31.700 -0.007 0.000 0.816 160 G N 1.503 110.300 108.800 -0.005 0.000 2.213 160 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.226 160 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.226 160 G C -0.085 174.813 174.900 -0.003 0.000 0.992 160 G CA -0.292 44.804 45.100 -0.005 0.000 0.632 160 G HN 0.512 nan 8.290 nan 0.000 0.511 161 V N 2.079 121.991 119.914 -0.003 0.000 2.435 161 V HA 0.660 4.780 4.120 -0.000 0.000 0.290 161 V C 0.078 176.173 176.094 0.001 0.000 1.030 161 V CA -0.046 62.254 62.300 -0.001 0.000 0.881 161 V CB 1.510 33.330 31.823 -0.004 0.000 0.983 161 V HN 0.609 nan 8.190 nan 0.000 0.445 162 E N 4.840 125.043 120.200 0.004 0.000 2.293 162 E HA 0.570 4.920 4.350 -0.000 0.000 0.270 162 E C -0.552 176.051 176.600 0.005 0.000 0.879 162 E CA -1.167 55.236 56.400 0.005 0.000 0.756 162 E CB 1.945 31.650 29.700 0.008 0.000 1.208 162 E HN 0.620 nan 8.360 nan 0.000 0.428 163 L N 0.747 121.972 121.223 0.003 0.000 2.894 163 L HA 0.128 4.468 4.340 -0.000 0.000 0.286 163 L C 0.626 177.500 176.870 0.007 0.000 1.077 163 L CA 0.224 55.065 54.840 0.002 0.000 1.070 163 L CB -0.363 41.699 42.059 0.005 0.000 1.470 163 L HN 0.735 nan 8.230 nan 0.000 0.452 164 A N 3.179 126.002 122.820 0.004 0.000 2.303 164 A HA 0.356 4.676 4.320 -0.000 0.000 0.217 164 A C 1.476 179.070 177.584 0.018 0.000 1.205 164 A CA 0.237 52.284 52.037 0.016 0.000 0.875 164 A CB 0.193 19.209 19.000 0.027 0.000 0.910 164 A HN 0.582 nan 8.150 nan 0.000 0.501 165 V N -0.228 119.685 119.914 -0.000 0.000 2.620 165 V HA -0.048 4.072 4.120 -0.000 0.000 0.194 165 V C 2.374 178.485 176.094 0.028 0.000 1.155 165 V CA 1.517 63.820 62.300 0.004 0.000 1.265 165 V CB -0.983 30.819 31.823 -0.036 0.000 0.841 165 V HN 0.468 nan 8.190 nan 0.000 0.488 166 S N 2.013 117.732 115.700 0.032 0.000 2.412 166 S HA -0.009 4.461 4.470 -0.000 0.000 0.199 166 S C -1.338 173.280 174.600 0.030 0.000 1.099 166 S CA 1.060 59.283 58.200 0.040 0.000 1.243 166 S CB -1.731 61.499 63.200 0.050 0.000 0.996 166 S HN 0.680 nan 8.310 nan 0.000 0.402 167 P HA 0.518 nan 4.420 nan 0.000 0.234 167 P C -0.420 176.898 177.300 0.030 0.000 1.799 167 P CA 0.311 63.427 63.100 0.027 0.000 1.118 167 P CB 1.371 33.081 31.700 0.017 0.000 1.827 168 E N 1.215 121.445 120.200 0.050 0.000 3.566 168 E HA 0.013 4.363 4.350 -0.000 0.000 0.241 168 E C 0.397 177.068 176.600 0.119 0.000 1.208 168 E CA -0.078 56.357 56.400 0.059 0.000 1.773 168 E CB -0.347 29.379 29.700 0.044 0.000 1.818 168 E HN 0.372 nan 8.360 nan 0.000 0.865 169 E N 1.231 121.490 120.200 0.097 0.000 2.609 169 E HA -0.089 4.261 4.350 -0.000 0.000 0.278 169 E C -0.280 176.389 176.600 0.116 0.000 1.115 169 E CA 1.139 57.596 56.400 0.094 0.000 1.039 169 E CB 0.386 30.132 29.700 0.077 0.000 1.049 169 E HN 0.340 nan 8.360 nan 0.000 0.466 170 T N 0.810 115.386 114.554 0.037 0.000 2.852 170 T HA 0.566 4.916 4.350 -0.000 0.000 0.281 170 T C 1.114 175.810 174.700 -0.007 0.000 0.993 170 T CA -0.071 61.995 62.100 -0.056 0.000 0.933 170 T CB 0.765 69.513 68.868 -0.199 0.000 1.187 170 T HN 0.590 nan 8.240 nan 0.000 0.559 171 I N -2.236 118.311 120.570 -0.039 0.000 3.130 171 I HA 0.768 4.938 4.170 -0.000 0.000 0.165 171 I C 0.107 176.166 176.117 -0.096 0.000 0.439 171 I CA -1.638 59.670 61.300 0.015 0.000 2.970 171 I CB 0.170 38.245 38.000 0.125 0.000 1.389 171 I HN 0.720 nan 8.210 nan 0.000 0.497 172 A N 1.027 123.751 122.820 -0.159 0.000 2.388 172 A HA 0.807 5.127 4.320 -0.000 0.000 0.257 172 A C -0.153 177.313 177.584 -0.196 0.000 1.095 172 A CA 0.346 52.176 52.037 -0.346 0.000 0.791 172 A CB 0.092 18.707 19.000 -0.643 0.000 1.029 172 A HN 0.916 nan 8.150 nan 0.000 0.489 173 A N 1.147 123.856 122.820 -0.186 0.000 2.532 173 A HA 0.718 5.038 4.320 -0.000 0.000 0.290 173 A C -1.072 176.447 177.584 -0.109 0.000 1.143 173 A CA -0.490 51.468 52.037 -0.131 0.000 0.728 173 A CB 1.366 20.290 19.000 -0.126 0.000 1.317 173 A HN 1.244 nan 8.150 nan 0.000 0.414 174 V N 1.321 121.189 119.914 -0.078 0.000 2.378 174 V HA 0.601 4.721 4.120 -0.000 0.000 0.288 174 V C 0.040 176.105 176.094 -0.049 0.000 1.016 174 V CA -0.412 61.851 62.300 -0.061 0.000 0.840 174 V CB 0.800 32.596 31.823 -0.044 0.000 0.994 174 V HN 1.200 nan 8.190 nan 0.000 0.431 175 V N 3.612 123.497 119.914 -0.048 0.000 3.113 175 V HA 0.839 4.959 4.120 -0.000 0.000 0.316 175 V C -2.866 173.209 176.094 -0.031 0.000 1.125 175 V CA -2.697 59.580 62.300 -0.038 0.000 1.026 175 V CB 2.263 34.062 31.823 -0.040 0.000 1.080 175 V HN 0.638 nan 8.190 nan 0.000 0.444 176 P HA 0.520 nan 4.420 nan 0.000 0.279 176 P C -2.553 174.736 177.300 -0.018 0.000 1.276 176 P CA -1.446 61.643 63.100 -0.019 0.000 0.801 176 P CB 0.266 31.957 31.700 -0.016 0.000 1.127 177 P HA 0.265 nan 4.420 nan 0.000 0.344 177 P C -0.850 176.443 177.300 -0.011 0.000 1.321 177 P CA 0.027 63.119 63.100 -0.013 0.000 0.773 177 P CB 0.879 32.572 31.700 -0.011 0.000 1.723 178 E N -0.746 119.448 120.200 -0.009 0.000 3.074 178 E HA 0.530 4.880 4.350 -0.000 0.000 0.287 178 E C -0.796 175.800 176.600 -0.007 0.000 1.194 178 E CA -0.061 56.334 56.400 -0.008 0.000 0.836 178 E CB 0.175 29.870 29.700 -0.008 0.000 1.468 178 E HN 0.646 nan 8.360 nan 0.000 0.383 179 D N 0.000 120.396 120.400 -0.006 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