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 2wdl_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 0.000 175.873 175.900 -0.045 0.000 1.272 3 Y CA 0.000 58.084 58.100 -0.026 0.000 1.940 3 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 4 R N 3.334 123.909 120.500 0.123 0.000 2.673 4 R HA 0.766 5.106 4.340 -0.000 0.000 0.281 4 R C -1.829 174.458 176.300 -0.021 0.000 0.991 4 R CA -0.989 55.121 56.100 0.016 0.000 0.896 4 R CB 3.105 33.398 30.300 -0.011 0.000 1.201 4 R HN 0.539 nan 8.270 nan 0.000 0.457 5 L N 1.847 123.017 121.223 -0.088 0.000 2.431 5 L HA 0.509 4.849 4.340 -0.000 0.000 0.266 5 L C -1.134 175.621 176.870 -0.191 0.000 0.978 5 L CA -1.128 53.644 54.840 -0.113 0.000 0.822 5 L CB 2.215 44.204 42.059 -0.116 0.000 1.310 5 L HN 0.393 nan 8.230 nan 0.000 0.409 6 K N 3.126 123.402 120.400 -0.207 0.000 2.310 6 K HA 0.514 4.834 4.320 -0.000 0.000 0.290 6 K C -0.341 175.886 176.600 -0.621 0.000 1.077 6 K CA 0.098 56.162 56.287 -0.372 0.000 0.922 6 K CB 1.247 33.547 32.500 -0.334 0.000 1.057 6 K HN 0.546 nan 8.250 nan 0.000 0.479 7 A N 3.614 126.070 122.820 -0.607 0.000 2.303 7 A HA 0.657 4.977 4.320 -0.000 0.000 0.317 7 A C -1.193 175.946 177.584 -0.741 0.000 1.149 7 A CA -0.448 51.224 52.037 -0.607 0.000 0.822 7 A CB 0.381 19.132 19.000 -0.415 0.000 1.131 7 A HN 0.601 nan 8.150 nan 0.000 0.493 8 Y N -0.672 119.426 120.300 -0.337 0.000 2.570 8 Y HA 0.536 5.086 4.550 -0.000 0.000 0.345 8 Y C -0.712 175.190 175.900 0.004 0.000 1.014 8 Y CA -0.699 57.261 58.100 -0.233 0.000 1.063 8 Y CB 1.214 39.275 38.460 -0.664 0.000 1.272 8 Y HN 0.606 nan 8.280 nan 0.000 0.477 9 Y N 1.464 121.872 120.300 0.179 0.000 2.301 9 Y HA 0.483 5.033 4.550 0.000 0.000 0.325 9 Y C 0.452 176.537 175.900 0.309 0.000 1.203 9 Y CA -0.797 57.418 58.100 0.191 0.000 1.255 9 Y CB 0.952 39.489 38.460 0.127 0.000 1.232 9 Y HN 0.382 nan 8.280 nan 0.000 0.501 10 R N 1.418 122.128 120.500 0.350 0.000 2.803 10 R HA 0.496 4.836 4.340 -0.000 0.000 0.276 10 R C -0.899 175.503 176.300 0.171 0.000 0.978 10 R CA -0.348 55.907 56.100 0.259 0.000 0.939 10 R CB 1.575 32.011 30.300 0.226 0.000 1.179 10 R HN 0.869 nan 8.270 nan 0.000 0.472 11 E N 0.590 120.856 120.200 0.111 0.000 4.347 11 E HA 0.186 4.536 4.350 -0.000 0.000 0.170 11 E C 0.604 177.231 176.600 0.045 0.000 1.224 11 E CA -0.181 56.269 56.400 0.083 0.000 0.735 11 E CB -0.438 29.314 29.700 0.086 0.000 2.611 11 E HN 0.616 nan 8.360 nan 0.000 0.520 12 G N 1.524 110.342 108.800 0.031 0.000 3.262 12 G HA2 0.035 3.995 3.960 -0.000 0.000 0.222 12 G HA3 0.035 3.995 3.960 -0.000 0.000 0.222 12 G C -0.476 174.419 174.900 -0.007 0.000 1.269 12 G CA -0.066 45.041 45.100 0.012 0.000 1.032 12 G HN -0.043 nan 8.290 nan 0.000 0.502 13 E N 1.050 121.240 120.200 -0.018 0.000 2.259 13 E HA 0.163 4.513 4.350 -0.000 0.000 0.281 13 E C -0.001 176.573 176.600 -0.044 0.000 1.037 13 E CA -0.224 56.143 56.400 -0.055 0.000 0.854 13 E CB 1.307 30.938 29.700 -0.115 0.000 1.051 13 E HN 0.159 nan 8.360 nan 0.000 0.409 14 K N 4.810 125.183 120.400 -0.045 0.000 2.278 14 K HA 0.088 4.408 4.320 -0.000 0.000 0.289 14 K C -1.777 174.798 176.600 -0.042 0.000 1.080 14 K CA -1.526 54.740 56.287 -0.035 0.000 0.934 14 K CB 0.494 32.976 32.500 -0.030 0.000 1.093 14 K HN 0.153 nan 8.250 nan 0.000 0.459 15 P HA -0.408 nan 4.420 nan 0.000 0.214 15 P C 1.490 178.771 177.300 -0.032 0.000 1.099 15 P CA 2.280 65.365 63.100 -0.025 0.000 0.976 15 P CB 0.020 31.715 31.700 -0.007 0.000 0.774 16 S N -1.012 114.673 115.700 -0.026 0.000 2.448 16 S HA -0.333 4.137 4.470 -0.000 0.000 0.250 16 S C 1.922 176.503 174.600 -0.030 0.000 1.088 16 S CA 2.078 60.263 58.200 -0.025 0.000 1.058 16 S CB -1.565 61.621 63.200 -0.023 0.000 0.873 16 S HN 0.301 nan 8.310 nan 0.000 0.473 17 A N 1.071 123.866 122.820 -0.041 0.000 1.997 17 A HA 0.458 4.778 4.320 -0.000 0.000 0.212 17 A C 2.258 179.801 177.584 -0.069 0.000 1.178 17 A CA 0.598 52.605 52.037 -0.049 0.000 0.698 17 A CB -0.508 18.461 19.000 -0.052 0.000 0.842 17 A HN 0.488 nan 8.150 nan 0.000 0.458 18 L N -0.359 120.806 121.223 -0.096 0.000 2.042 18 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 18 L C 2.836 179.664 176.870 -0.070 0.000 1.076 18 L CA 1.574 56.328 54.840 -0.144 0.000 0.749 18 L CB -0.440 41.499 42.059 -0.200 0.000 0.893 18 L HN 0.373 nan 8.230 nan 0.000 0.432 19 R N -0.683 119.793 120.500 -0.041 0.000 2.073 19 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 19 R C 2.378 178.670 176.300 -0.014 0.000 1.134 19 R CA 0.868 56.957 56.100 -0.018 0.000 0.952 19 R CB -0.422 29.869 30.300 -0.016 0.000 0.850 19 R HN 0.233 nan 8.270 nan 0.000 0.433 20 R N 0.633 121.120 120.500 -0.022 0.000 2.140 20 R HA -0.203 4.137 4.340 -0.000 0.000 0.250 20 R C 2.197 178.490 176.300 -0.012 0.000 1.150 20 R CA 1.922 58.012 56.100 -0.017 0.000 0.966 20 R CB -0.628 29.658 30.300 -0.023 0.000 0.869 20 R HN 0.327 nan 8.270 nan 0.000 0.445 21 A N -1.198 121.611 122.820 -0.018 0.000 1.855 21 A HA 0.108 4.428 4.320 -0.000 0.000 0.213 21 A C 1.766 179.357 177.584 0.013 0.000 1.195 21 A CA 1.918 53.949 52.037 -0.009 0.000 0.610 21 A CB -0.097 18.888 19.000 -0.026 0.000 0.837 21 A HN 0.477 nan 8.150 nan 0.000 0.444 22 G N -2.338 106.476 108.800 0.024 0.000 3.859 22 G HA2 0.026 3.986 3.960 -0.000 0.000 0.220 22 G HA3 0.026 3.986 3.960 -0.000 0.000 0.220 22 G C 0.046 174.992 174.900 0.076 0.000 0.892 22 G CA -0.080 45.049 45.100 0.048 0.000 0.858 22 G HN 0.254 nan 8.290 nan 0.000 0.625 23 K N 0.284 120.734 120.400 0.084 0.000 2.234 23 K HA 0.499 4.819 4.320 -0.000 0.000 0.251 23 K C -0.165 176.492 176.600 0.095 0.000 1.011 23 K CA -0.328 56.059 56.287 0.167 0.000 0.889 23 K CB 1.127 33.711 32.500 0.140 0.000 1.011 23 K HN 0.374 nan 8.250 nan 0.000 0.505 24 L N 2.131 123.425 121.223 0.119 0.000 2.492 24 L HA 0.292 4.632 4.340 -0.000 0.000 0.258 24 L C -2.550 174.313 176.870 -0.011 0.000 1.028 24 L CA -1.953 52.872 54.840 -0.025 0.000 0.900 24 L CB 1.932 43.879 42.059 -0.187 0.000 1.191 24 L HN 0.249 nan 8.230 nan 0.000 0.459 25 P HA 0.170 nan 4.420 nan 0.000 0.263 25 P C -0.266 176.950 177.300 -0.139 0.000 1.175 25 P CA 0.280 63.410 63.100 0.049 0.000 0.761 25 P CB 0.758 32.512 31.700 0.089 0.000 0.794 26 G N 0.625 109.326 108.800 -0.166 0.000 2.649 26 G HA2 0.554 4.514 3.960 -0.000 0.000 0.290 26 G HA3 0.554 4.514 3.960 -0.000 0.000 0.290 26 G C -1.938 172.830 174.900 -0.219 0.000 1.426 26 G CA -0.440 44.334 45.100 -0.543 0.000 0.794 26 G HN 0.524 nan 8.290 nan 0.000 0.483 27 V N 0.253 120.019 119.914 -0.246 0.000 2.925 27 V HA 0.839 4.959 4.120 -0.000 0.000 0.311 27 V C -0.839 175.263 176.094 0.013 0.000 1.104 27 V CA -0.980 61.330 62.300 0.018 0.000 0.954 27 V CB 2.053 33.999 31.823 0.205 0.000 1.022 27 V HN 1.034 nan 8.190 nan 0.000 0.427 28 M N 6.685 126.322 119.600 0.061 0.000 2.259 28 M HA 0.814 5.294 4.480 -0.000 0.000 0.304 28 M C -1.458 174.864 176.300 0.037 0.000 1.019 28 M CA -0.487 54.825 55.300 0.020 0.000 0.922 28 M CB 1.792 34.412 32.600 0.033 0.000 1.600 28 M HN 0.646 nan 8.290 nan 0.000 0.433 29 Y N 0.265 120.637 120.300 0.120 0.000 2.597 29 Y HA 0.891 5.441 4.550 -0.000 0.000 0.340 29 Y C -1.481 174.533 175.900 0.189 0.000 1.097 29 Y CA -1.347 56.809 58.100 0.093 0.000 1.037 29 Y CB 1.188 39.665 38.460 0.027 0.000 1.305 29 Y HN 0.954 nan 8.280 nan 0.000 0.463 30 N N 0.335 119.289 118.700 0.423 0.000 3.179 30 N HA 0.253 4.993 4.740 -0.000 0.000 0.250 30 N C -0.076 175.531 175.510 0.160 0.000 1.507 30 N CA -0.889 52.434 53.050 0.456 0.000 0.883 30 N CB 1.157 39.781 38.487 0.228 0.000 1.435 30 N HN 0.801 nan 8.380 nan 0.000 0.532 31 R N -0.610 119.911 120.500 0.035 0.000 2.228 31 R HA -0.196 4.144 4.340 -0.000 0.000 0.264 31 R C 0.378 176.638 176.300 -0.067 0.000 1.179 31 R CA 2.228 58.255 56.100 -0.121 0.000 0.998 31 R CB -0.750 29.383 30.300 -0.279 0.000 0.885 31 R HN 0.638 nan 8.270 nan 0.000 0.466 32 H N -1.863 117.283 119.070 0.128 0.000 3.535 32 H HA 0.275 4.831 4.556 0.000 0.000 0.260 32 H C 0.006 175.392 175.328 0.097 0.000 1.173 32 H CA -0.432 55.671 56.048 0.091 0.000 1.168 32 H CB 0.290 30.094 29.762 0.070 0.000 1.568 32 H HN 0.051 nan 8.280 nan 0.000 0.602 33 L N 1.357 122.672 121.223 0.153 0.000 2.370 33 L HA 0.584 4.924 4.340 -0.000 0.000 0.266 33 L C -1.229 175.740 176.870 0.164 0.000 1.002 33 L CA -0.583 54.346 54.840 0.149 0.000 0.818 33 L CB 2.580 44.716 42.059 0.129 0.000 1.325 33 L HN 0.078 nan 8.230 nan 0.000 0.418 34 N N 2.160 120.943 118.700 0.140 0.000 2.455 34 N HA 0.652 5.392 4.740 -0.000 0.000 0.285 34 N C -1.826 173.743 175.510 0.098 0.000 1.080 34 N CA -0.618 52.522 53.050 0.150 0.000 0.932 34 N CB 1.348 39.905 38.487 0.116 0.000 1.610 34 N HN 0.521 nan 8.380 nan 0.000 0.493 35 R N 2.280 122.821 120.500 0.069 0.000 2.566 35 R HA 0.294 4.634 4.340 -0.000 0.000 0.271 35 R C -1.105 175.175 176.300 -0.033 0.000 1.071 35 R CA -0.710 55.378 56.100 -0.020 0.000 0.915 35 R CB 1.532 31.728 30.300 -0.172 0.000 1.228 35 R HN 0.552 nan 8.270 nan 0.000 0.449 36 K N 2.071 122.465 120.400 -0.011 0.000 2.349 36 K HA 0.274 4.594 4.320 -0.000 0.000 0.288 36 K C 0.571 177.158 176.600 -0.021 0.000 1.058 36 K CA -0.223 56.084 56.287 0.032 0.000 0.953 36 K CB 0.875 33.422 32.500 0.078 0.000 0.997 36 K HN 0.435 nan 8.250 nan 0.000 0.477 37 V N 0.955 120.878 119.914 0.014 0.000 3.165 37 V HA 0.769 4.889 4.120 -0.000 0.000 0.307 37 V C -1.272 174.950 176.094 0.215 0.000 1.281 37 V CA -0.833 61.482 62.300 0.025 0.000 1.056 37 V CB 1.379 33.140 31.823 -0.103 0.000 1.178 37 V HN 0.843 nan 8.190 nan 0.000 0.475 38 Y N -0.809 119.525 120.300 0.057 0.000 2.717 38 Y HA 0.810 5.360 4.550 -0.000 0.000 0.345 38 Y C -1.348 174.637 175.900 0.141 0.000 1.187 38 Y CA -0.597 57.547 58.100 0.073 0.000 1.128 38 Y CB 0.829 39.337 38.460 0.080 0.000 1.360 38 Y HN 1.558 nan 8.280 nan 0.000 0.467 39 V N -1.123 118.875 119.914 0.139 0.000 3.206 39 V HA 0.556 4.676 4.120 -0.000 0.000 0.305 39 V C -1.189 175.032 176.094 0.212 0.000 1.257 39 V CA -0.812 61.538 62.300 0.083 0.000 1.057 39 V CB 1.914 33.797 31.823 0.099 0.000 1.075 39 V HN 1.018 nan 8.190 nan 0.000 0.443 40 D N 1.006 121.536 120.400 0.216 0.000 2.401 40 D HA 0.120 4.760 4.640 -0.000 0.000 0.254 40 D C 0.928 177.340 176.300 0.186 0.000 1.192 40 D CA 0.365 54.488 54.000 0.205 0.000 0.885 40 D CB 1.555 42.468 40.800 0.189 0.000 1.147 40 D HN 0.807 nan 8.370 nan 0.000 0.478 41 L N 4.911 126.218 121.223 0.140 0.000 1.989 41 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 41 L C 2.296 179.282 176.870 0.193 0.000 1.071 41 L CA 1.261 56.174 54.840 0.122 0.000 0.749 41 L CB -0.273 41.824 42.059 0.063 0.000 0.890 41 L HN 0.391 nan 8.230 nan 0.000 0.431 42 V N -0.195 119.808 119.914 0.147 0.000 2.332 42 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 42 V C 2.455 178.638 176.094 0.149 0.000 1.055 42 V CA 2.366 64.747 62.300 0.136 0.000 1.038 42 V CB -0.175 31.707 31.823 0.099 0.000 0.651 42 V HN 0.615 nan 8.190 nan 0.000 0.450 43 E N -0.316 119.977 120.200 0.154 0.000 2.017 43 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 43 E C 1.874 178.569 176.600 0.158 0.000 0.997 43 E CA 1.996 58.476 56.400 0.133 0.000 0.804 43 E CB -0.570 29.206 29.700 0.127 0.000 0.757 43 E HN 0.682 nan 8.360 nan 0.000 0.448 44 F N 1.069 121.053 119.950 0.056 0.000 2.236 44 F HA -0.208 4.319 4.527 -0.000 0.000 0.302 44 F C 1.708 177.571 175.800 0.104 0.000 1.073 44 F CA 1.995 60.029 58.000 0.057 0.000 1.336 44 F CB -0.221 38.800 39.000 0.035 0.000 1.040 44 F HN 0.066 nan 8.300 nan 0.000 0.507 45 D N -0.491 120.116 120.400 0.345 0.000 2.137 45 D HA -0.115 4.524 4.640 -0.000 0.000 0.202 45 D C 2.222 178.583 176.300 0.101 0.000 0.970 45 D CA 1.060 55.221 54.000 0.267 0.000 0.837 45 D CB 0.029 40.971 40.800 0.236 0.000 0.981 45 D HN 0.200 nan 8.370 nan 0.000 0.475 46 K N 0.016 120.458 120.400 0.071 0.000 1.973 46 K HA -0.124 4.196 4.320 -0.000 0.000 0.212 46 K C 2.137 178.725 176.600 -0.021 0.000 1.047 46 K CA 1.169 57.475 56.287 0.031 0.000 0.937 46 K CB -0.612 31.914 32.500 0.043 0.000 0.721 46 K HN 0.078 nan 8.250 nan 0.000 0.440 47 V N 1.074 120.958 119.914 -0.050 0.000 2.568 47 V HA -0.237 3.883 4.120 -0.000 0.000 0.253 47 V C 1.689 177.637 176.094 -0.243 0.000 1.072 47 V CA 1.630 63.846 62.300 -0.141 0.000 1.084 47 V CB -0.410 31.339 31.823 -0.123 0.000 0.676 47 V HN 0.347 nan 8.190 nan 0.000 0.469 48 F N 0.431 120.106 119.950 -0.459 0.000 2.262 48 F HA 0.055 4.582 4.527 -0.000 0.000 0.292 48 F C 2.551 178.188 175.800 -0.271 0.000 1.081 48 F CA 1.130 58.830 58.000 -0.499 0.000 1.355 48 F CB -0.011 38.562 39.000 -0.711 0.000 1.069 48 F HN 0.027 nan 8.300 nan 0.000 0.506 49 R N 0.467 120.853 120.500 -0.191 0.000 2.193 49 R HA -0.155 4.185 4.340 -0.000 0.000 0.229 49 R C 1.971 178.158 176.300 -0.188 0.000 1.110 49 R CA 1.444 57.403 56.100 -0.236 0.000 0.988 49 R CB -0.040 30.198 30.300 -0.105 0.000 0.871 49 R HN 0.465 nan 8.270 nan 0.000 0.458 50 Q N -0.451 119.244 119.800 -0.174 0.000 1.911 50 Q HA -0.010 4.330 4.340 -0.000 0.000 0.202 50 Q C 1.982 177.851 176.000 -0.219 0.000 0.976 50 Q CA 1.126 56.842 55.803 -0.146 0.000 0.845 50 Q CB -0.259 28.382 28.738 -0.162 0.000 0.903 50 Q HN 0.321 nan 8.270 nan 0.000 0.437 51 A N 0.833 123.332 122.820 -0.536 0.000 2.037 51 A HA -0.081 4.239 4.320 -0.000 0.000 0.200 51 A C 0.754 178.270 177.584 -0.113 0.000 1.230 51 A CA 1.148 52.972 52.037 -0.354 0.000 0.695 51 A CB -0.923 17.771 19.000 -0.511 0.000 0.883 51 A HN 0.460 nan 8.150 nan 0.000 0.502 52 S N -1.427 114.256 115.700 -0.027 0.000 3.080 52 S HA -0.073 4.397 4.470 -0.000 0.000 0.790 52 S C 0.092 174.651 174.600 -0.068 0.000 0.736 52 S CA 0.303 58.478 58.200 -0.042 0.000 1.493 52 S CB -1.635 61.235 63.200 -0.550 0.000 1.047 52 S HN 2.363 nan 8.310 nan 0.000 0.709 53 I N 5.192 125.789 120.570 0.045 0.000 2.729 53 I HA -0.216 3.954 4.170 -0.000 0.000 0.127 53 I C 0.266 176.092 176.117 -0.484 0.000 0.882 53 I CA 2.146 63.339 61.300 -0.179 0.000 2.786 53 I CB -1.690 36.196 38.000 -0.190 0.000 0.552 53 I HN 0.883 nan 8.210 nan 0.000 0.356 54 H N 2.333 121.297 119.070 -0.177 0.000 3.337 54 H HA 0.299 4.855 4.556 -0.000 0.000 0.222 54 H C -0.090 175.002 175.328 -0.393 0.000 0.942 54 H CA 0.206 56.039 56.048 -0.359 0.000 1.006 54 H CB 0.456 29.845 29.762 -0.623 0.000 1.252 54 H HN 0.674 nan 8.280 nan 0.000 0.624 55 H N 0.476 119.660 119.070 0.189 0.000 2.690 55 H HA 0.368 4.924 4.556 -0.000 0.000 0.368 55 H C 0.021 175.439 175.328 0.150 0.000 1.150 55 H CA -0.721 55.438 56.048 0.185 0.000 1.174 55 H CB 2.195 32.137 29.762 0.300 0.000 1.684 55 H HN -0.165 nan 8.280 nan 0.000 0.538 56 V N 3.253 123.321 119.914 0.256 0.000 2.811 56 V HA 0.087 4.207 4.120 -0.000 0.000 0.302 56 V C 0.827 177.027 176.094 0.177 0.000 1.063 56 V CA 0.104 62.497 62.300 0.154 0.000 1.088 56 V CB 0.479 32.354 31.823 0.086 0.000 0.982 56 V HN 0.499 nan 8.190 nan 0.000 0.485 57 I N 3.320 123.943 120.570 0.088 0.000 2.646 57 I HA 0.436 4.606 4.170 -0.000 0.000 0.299 57 I C -0.788 175.313 176.117 -0.027 0.000 1.036 57 I CA -0.840 60.491 61.300 0.051 0.000 1.074 57 I CB 2.305 40.301 38.000 -0.006 0.000 1.258 57 I HN 0.237 nan 8.210 nan 0.000 0.430 58 V N 6.532 126.421 119.914 -0.042 0.000 2.347 58 V HA 0.321 4.441 4.120 -0.000 0.000 0.280 58 V C 0.067 176.071 176.094 -0.151 0.000 1.021 58 V CA -0.558 61.691 62.300 -0.085 0.000 0.847 58 V CB 1.345 33.135 31.823 -0.054 0.000 0.990 58 V HN 0.438 nan 8.190 nan 0.000 0.444 59 L N 5.173 126.267 121.223 -0.215 0.000 2.295 59 L HA 0.374 4.714 4.340 -0.000 0.000 0.288 59 L C 0.547 177.294 176.870 -0.205 0.000 1.079 59 L CA -0.064 54.601 54.840 -0.293 0.000 0.830 59 L CB 0.369 42.171 42.059 -0.427 0.000 1.200 59 L HN 0.657 nan 8.230 nan 0.000 0.438 60 E N 5.001 125.087 120.200 -0.190 0.000 2.070 60 E HA 0.274 4.624 4.350 -0.000 0.000 0.282 60 E C -0.517 175.977 176.600 -0.176 0.000 1.104 60 E CA -0.269 56.043 56.400 -0.147 0.000 0.876 60 E CB 0.834 30.461 29.700 -0.122 0.000 1.055 60 E HN 0.487 nan 8.360 nan 0.000 0.401 61 L N 5.061 126.217 121.223 -0.111 0.000 2.439 61 L HA 0.182 4.522 4.340 -0.000 0.000 0.261 61 L C -0.999 175.840 176.870 -0.052 0.000 1.153 61 L CA -1.638 53.167 54.840 -0.059 0.000 0.808 61 L CB 0.412 42.518 42.059 0.079 0.000 1.126 61 L HN 0.398 nan 8.230 nan 0.000 0.460 62 P HA -0.085 nan 4.420 nan 0.000 0.242 62 P C 0.051 177.346 177.300 -0.009 0.000 1.197 62 P CA 0.734 63.845 63.100 0.019 0.000 0.765 62 P CB 0.189 31.968 31.700 0.132 0.000 0.936 63 D N -0.564 119.813 120.400 -0.037 0.000 2.325 63 D HA 0.130 4.770 4.640 -0.000 0.000 0.225 63 D C 1.638 177.917 176.300 -0.035 0.000 1.096 63 D CA 0.668 54.631 54.000 -0.062 0.000 0.844 63 D CB 0.124 40.858 40.800 -0.111 0.000 0.925 63 D HN 0.228 nan 8.370 nan 0.000 0.513 64 G N 1.555 110.340 108.800 -0.025 0.000 3.079 64 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.214 64 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.214 64 G C 0.485 175.372 174.900 -0.022 0.000 1.335 64 G CA 0.108 45.195 45.100 -0.021 0.000 0.822 64 G HN 0.456 nan 8.290 nan 0.000 0.545 65 Q N 1.798 121.588 119.800 -0.017 0.000 2.474 65 Q HA 0.508 4.848 4.340 -0.000 0.000 0.256 65 Q C -0.023 175.962 176.000 -0.025 0.000 1.048 65 Q CA 0.975 56.769 55.803 -0.015 0.000 0.922 65 Q CB 1.134 29.870 28.738 -0.002 0.000 1.288 65 Q HN 1.357 nan 8.270 nan 0.000 0.484 66 S N 0.687 116.368 115.700 -0.032 0.000 2.549 66 S HA 0.752 5.222 4.470 -0.000 0.000 0.280 66 S C -0.920 173.651 174.600 -0.049 0.000 1.109 66 S CA -0.918 57.251 58.200 -0.051 0.000 0.905 66 S CB 1.374 64.540 63.200 -0.056 0.000 1.081 66 S HN 0.576 nan 8.310 nan 0.000 0.477 67 L N -1.613 119.569 121.223 -0.069 0.000 2.424 67 L HA 0.817 5.157 4.340 -0.000 0.000 0.258 67 L C -3.046 173.774 176.870 -0.083 0.000 0.995 67 L CA -2.268 52.534 54.840 -0.064 0.000 0.821 67 L CB 0.589 42.617 42.059 -0.052 0.000 1.383 67 L HN 0.423 nan 8.230 nan 0.000 0.410 68 P HA 0.310 nan 4.420 nan 0.000 0.271 68 P C -0.789 176.462 177.300 -0.082 0.000 1.216 68 P CA 0.165 63.223 63.100 -0.068 0.000 0.771 68 P CB 1.089 32.751 31.700 -0.063 0.000 0.864 69 T N 0.399 114.916 114.554 -0.062 0.000 2.868 69 T HA 0.691 5.041 4.350 -0.000 0.000 0.306 69 T C -0.894 173.826 174.700 0.032 0.000 1.224 69 T CA -0.855 61.226 62.100 -0.031 0.000 1.012 69 T CB 1.209 70.035 68.868 -0.070 0.000 1.221 69 T HN 0.246 nan 8.240 nan 0.000 0.499 70 L N 1.797 123.074 121.223 0.091 0.000 2.438 70 L HA 0.562 4.902 4.340 -0.000 0.000 0.270 70 L C -0.445 176.497 176.870 0.120 0.000 0.972 70 L CA -1.330 53.573 54.840 0.104 0.000 0.831 70 L CB 2.434 44.550 42.059 0.095 0.000 1.273 70 L HN 0.627 nan 8.230 nan 0.000 0.405 71 V N 3.590 123.540 119.914 0.059 0.000 2.655 71 V HA 0.190 4.310 4.120 -0.000 0.000 0.300 71 V C 0.965 177.015 176.094 -0.073 0.000 1.044 71 V CA -0.192 62.069 62.300 -0.065 0.000 1.095 71 V CB 0.993 32.733 31.823 -0.139 0.000 0.952 71 V HN 0.739 nan 8.190 nan 0.000 0.485 72 R N 2.334 122.757 120.500 -0.128 0.000 2.476 72 R HA 0.315 4.655 4.340 -0.000 0.000 0.276 72 R C 0.085 176.333 176.300 -0.085 0.000 0.941 72 R CA 0.057 56.104 56.100 -0.087 0.000 1.088 72 R CB 0.793 31.052 30.300 -0.067 0.000 1.216 72 R HN 0.921 nan 8.270 nan 0.000 0.533 73 Q N -0.540 119.195 119.800 -0.108 0.000 2.889 73 Q HA 0.101 4.441 4.340 -0.000 0.000 0.262 73 Q C -2.029 173.919 176.000 -0.087 0.000 0.966 73 Q CA -0.355 55.408 55.803 -0.066 0.000 0.858 73 Q CB 1.511 30.231 28.738 -0.031 0.000 1.845 73 Q HN -0.065 nan 8.270 nan 0.000 0.464 74 V N 2.354 122.250 119.914 -0.029 0.000 2.538 74 V HA 0.343 4.463 4.120 -0.000 0.000 0.265 74 V C -0.519 175.576 176.094 0.002 0.000 0.977 74 V CA -1.032 61.250 62.300 -0.031 0.000 0.852 74 V CB 0.811 32.670 31.823 0.061 0.000 1.058 74 V HN 0.715 nan 8.190 nan 0.000 0.462 75 N N 2.945 121.649 118.700 0.005 0.000 2.283 75 N HA 0.318 5.058 4.740 -0.000 0.000 0.236 75 N C -0.654 174.857 175.510 0.002 0.000 1.252 75 N CA 0.652 53.703 53.050 0.002 0.000 0.856 75 N CB 0.400 38.885 38.487 -0.003 0.000 1.099 75 N HN 0.635 nan 8.380 nan 0.000 0.444 76 L N 0.512 121.736 121.223 0.002 0.000 2.464 76 L HA 0.237 4.577 4.340 -0.000 0.000 0.266 76 L C -0.369 176.502 176.870 0.002 0.000 0.965 76 L CA -0.878 53.967 54.840 0.008 0.000 0.833 76 L CB 2.062 44.134 42.059 0.021 0.000 1.296 76 L HN 0.451 nan 8.230 nan 0.000 0.405 77 D N 3.988 124.389 120.400 0.002 0.000 2.376 77 D HA -0.041 4.599 4.640 -0.000 0.000 0.278 77 D C 0.893 177.194 176.300 0.003 0.000 1.384 77 D CA 0.091 54.091 54.000 -0.000 0.000 1.033 77 D CB 0.931 41.732 40.800 0.001 0.000 1.102 77 D HN 0.386 nan 8.370 nan 0.000 0.530 78 K N 3.148 123.548 120.400 0.001 0.000 2.089 78 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 78 K C 1.237 177.839 176.600 0.004 0.000 1.048 78 K CA 0.842 57.130 56.287 0.003 0.000 0.926 78 K CB -0.281 32.219 32.500 -0.001 0.000 0.714 78 K HN 0.407 nan 8.250 nan 0.000 0.448 79 R N 1.647 122.149 120.500 0.002 0.000 2.325 79 R HA 0.016 4.356 4.340 -0.000 0.000 0.323 79 R C -0.632 175.671 176.300 0.006 0.000 1.177 79 R CA 0.010 56.112 56.100 0.003 0.000 1.018 79 R CB 0.066 30.366 30.300 0.001 0.000 1.070 79 R HN 0.056 nan 8.270 nan 0.000 0.495 80 R N 3.241 123.746 120.500 0.008 0.000 2.814 80 R HA -0.115 4.225 4.340 -0.000 0.000 0.292 80 R C -0.669 175.640 176.300 0.015 0.000 0.983 80 R CA 0.531 56.638 56.100 0.011 0.000 0.646 80 R CB -1.103 29.203 30.300 0.010 0.000 1.571 80 R HN 0.940 nan 8.270 nan 0.000 0.422 81 R N 1.365 121.875 120.500 0.017 0.000 2.504 81 R HA 0.019 4.359 4.340 -0.000 0.000 0.302 81 R C -0.027 176.292 176.300 0.031 0.000 0.893 81 R CA 0.781 56.895 56.100 0.023 0.000 1.138 81 R CB 0.499 30.814 30.300 0.025 0.000 0.880 81 R HN 0.539 nan 8.270 nan 0.000 0.415 82 R N 3.739 124.259 120.500 0.033 0.000 3.971 82 R HA 0.135 4.475 4.340 -0.000 0.000 0.243 82 R C -2.828 173.488 176.300 0.026 0.000 1.054 82 R CA -1.173 54.951 56.100 0.040 0.000 1.243 82 R CB 1.566 31.884 30.300 0.031 0.000 1.244 82 R HN 0.576 nan 8.270 nan 0.000 0.547 83 P HA -0.105 nan 4.420 nan 0.000 0.259 83 P C -0.601 176.660 177.300 -0.064 0.000 1.163 83 P CA 0.630 63.713 63.100 -0.028 0.000 0.760 83 P CB 0.819 32.475 31.700 -0.074 0.000 0.762 84 E N 1.663 121.833 120.200 -0.051 0.000 2.094 84 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 84 E C 0.655 177.244 176.600 -0.017 0.000 0.950 84 E CA 0.449 56.833 56.400 -0.027 0.000 0.842 84 E CB 0.155 29.852 29.700 -0.005 0.000 0.816 84 E HN 0.615 nan 8.360 nan 0.000 0.465 85 H N 0.283 119.257 119.070 -0.161 0.000 2.865 85 H HA 0.440 4.996 4.556 -0.000 0.000 0.362 85 H C -1.829 173.337 175.328 -0.270 0.000 1.114 85 H CA -0.603 55.329 56.048 -0.194 0.000 1.208 85 H CB 1.727 31.415 29.762 -0.123 0.000 1.727 85 H HN 0.021 nan 8.280 nan 0.000 0.534 86 V N 4.889 124.356 119.914 -0.745 0.000 2.735 86 V HA 0.409 4.529 4.120 -0.000 0.000 0.310 86 V C -1.420 174.065 176.094 -1.015 0.000 1.061 86 V CA -0.606 61.244 62.300 -0.750 0.000 0.913 86 V CB 1.964 33.271 31.823 -0.860 0.000 1.005 86 V HN 0.915 nan 8.190 nan 0.000 0.428 87 D N 4.899 124.830 120.400 -0.783 0.000 2.498 87 D HA 0.496 5.136 4.640 -0.000 0.000 0.247 87 D C -1.058 174.759 176.300 -0.806 0.000 1.070 87 D CA -0.289 53.273 54.000 -0.730 0.000 0.842 87 D CB 1.519 42.170 40.800 -0.247 0.000 1.361 87 D HN 0.244 nan 8.370 nan 0.000 0.484 88 F N 0.254 119.988 119.950 -0.360 0.000 2.480 88 F HA 0.397 4.924 4.527 0.000 0.000 0.329 88 F C 0.127 175.747 175.800 -0.301 0.000 1.091 88 F CA -1.494 56.349 58.000 -0.262 0.000 0.972 88 F CB 1.480 40.375 39.000 -0.175 0.000 1.150 88 F HN 0.261 nan 8.300 nan 0.000 0.467 89 F N 3.589 123.448 119.950 -0.151 0.000 2.368 89 F HA 0.439 4.966 4.527 0.000 0.000 0.362 89 F C -0.163 175.597 175.800 -0.067 0.000 1.137 89 F CA -1.061 56.847 58.000 -0.153 0.000 1.161 89 F CB 0.458 39.420 39.000 -0.063 0.000 1.265 89 F HN 0.135 nan 8.300 nan 0.000 0.530 90 V N 7.409 127.404 119.914 0.135 0.000 2.475 90 V HA -0.132 3.988 4.120 -0.000 0.000 0.292 90 V C 0.374 176.313 176.094 -0.258 0.000 1.003 90 V CA 0.229 62.500 62.300 -0.047 0.000 1.120 90 V CB -0.017 31.809 31.823 0.005 0.000 0.937 90 V HN 0.535 nan 8.190 nan 0.000 0.476 91 L N 5.349 126.414 121.223 -0.263 0.000 2.349 91 L HA 0.295 4.635 4.340 -0.000 0.000 0.275 91 L C 1.189 177.947 176.870 -0.187 0.000 1.115 91 L CA 0.698 55.347 54.840 -0.318 0.000 0.820 91 L CB 1.449 43.377 42.059 -0.219 0.000 1.135 91 L HN 0.867 nan 8.230 nan 0.000 0.445 92 S N 0.055 115.649 115.700 -0.175 0.000 3.066 92 S HA 0.148 4.618 4.470 -0.000 0.000 0.235 92 S C 0.635 175.211 174.600 -0.041 0.000 0.995 92 S CA 0.397 58.558 58.200 -0.065 0.000 0.835 92 S CB 0.380 63.578 63.200 -0.005 0.000 0.814 92 S HN 0.832 nan 8.310 nan 0.000 0.594 93 D N -0.849 119.523 120.400 -0.046 0.000 1.999 93 D HA -0.051 4.589 4.640 -0.000 0.000 0.758 93 D C -0.553 175.736 176.300 -0.020 0.000 0.564 93 D CA -0.101 53.884 54.000 -0.025 0.000 1.286 93 D CB -0.837 39.964 40.800 0.000 0.000 1.248 93 D HN 0.220 nan 8.370 nan 0.000 0.365 94 E N 2.701 122.891 120.200 -0.017 0.000 2.467 94 E HA 0.070 4.420 4.350 -0.000 0.000 0.264 94 E C -1.844 174.751 176.600 -0.009 0.000 1.020 94 E CA -0.591 55.810 56.400 0.003 0.000 0.945 94 E CB 0.613 30.326 29.700 0.021 0.000 0.942 94 E HN 0.237 nan 8.360 nan 0.000 0.449 95 P HA -0.043 nan 4.420 nan 0.000 0.238 95 P C 0.598 177.916 177.300 0.030 0.000 1.649 95 P CA 0.156 63.266 63.100 0.016 0.000 0.960 95 P CB -0.218 31.496 31.700 0.024 0.000 1.911 96 V N 0.932 120.852 119.914 0.010 0.000 3.531 96 V HA -0.156 3.964 4.120 -0.000 0.000 0.289 96 V C 0.644 176.795 176.094 0.094 0.000 1.253 96 V CA 0.646 62.974 62.300 0.047 0.000 1.362 96 V CB 0.092 31.874 31.823 -0.067 0.000 1.054 96 V HN 0.389 nan 8.190 nan 0.000 0.514 97 E N 4.797 125.098 120.200 0.168 0.000 2.158 97 E HA 0.665 5.015 4.350 -0.000 0.000 0.271 97 E C -0.533 176.187 176.600 0.201 0.000 0.911 97 E CA -0.667 55.827 56.400 0.157 0.000 0.767 97 E CB 1.158 30.951 29.700 0.156 0.000 1.120 97 E HN 0.692 nan 8.360 nan 0.000 0.405 98 M N 1.690 121.403 119.600 0.189 0.000 2.534 98 M HA 0.372 4.852 4.480 -0.000 0.000 0.280 98 M C -1.750 174.749 176.300 0.331 0.000 1.217 98 M CA -0.921 54.537 55.300 0.263 0.000 0.893 98 M CB 1.602 34.297 32.600 0.159 0.000 1.730 98 M HN 0.292 nan 8.290 nan 0.000 0.483 99 Y N 2.074 122.382 120.300 0.014 0.000 2.477 99 Y HA 0.534 5.084 4.550 -0.000 0.000 0.349 99 Y C 0.403 176.360 175.900 0.096 0.000 0.977 99 Y CA -1.388 56.729 58.100 0.029 0.000 1.214 99 Y CB 0.952 39.419 38.460 0.010 0.000 1.124 99 Y HN 0.550 nan 8.280 nan 0.000 0.521 100 V N 2.490 122.531 119.914 0.211 0.000 2.509 100 V HA 0.475 4.595 4.120 -0.000 0.000 0.284 100 V C -2.565 173.591 176.094 0.103 0.000 1.047 100 V CA -3.059 59.338 62.300 0.162 0.000 0.952 100 V CB 1.055 32.939 31.823 0.102 0.000 0.988 100 V HN 0.450 nan 8.190 nan 0.000 0.469 101 P HA 0.213 nan 4.420 nan 0.000 0.272 101 P C -0.639 176.645 177.300 -0.026 0.000 1.239 101 P CA 0.148 63.178 63.100 -0.117 0.000 0.807 101 P CB 0.303 31.908 31.700 -0.159 0.000 0.951 102 L N -0.118 121.044 121.223 -0.100 0.000 2.415 102 L HA 0.535 4.875 4.340 -0.000 0.000 0.256 102 L C 0.084 176.861 176.870 -0.154 0.000 1.010 102 L CA -0.843 53.944 54.840 -0.088 0.000 0.826 102 L CB 2.400 44.355 42.059 -0.172 0.000 1.405 102 L HN 0.213 nan 8.230 nan 0.000 0.410 103 R N 1.628 122.086 120.500 -0.070 0.000 2.412 103 R HA 0.337 4.677 4.340 -0.000 0.000 0.304 103 R C -1.168 175.168 176.300 0.061 0.000 1.066 103 R CA -0.668 55.379 56.100 -0.090 0.000 0.923 103 R CB 1.054 31.262 30.300 -0.154 0.000 1.156 103 R HN 0.311 nan 8.270 nan 0.000 0.513 104 F N 2.320 122.262 119.950 -0.014 0.000 2.591 104 F HA -0.029 4.498 4.527 -0.000 0.000 0.378 104 F C 1.169 176.957 175.800 -0.021 0.000 1.181 104 F CA -0.630 57.367 58.000 -0.005 0.000 1.340 104 F CB -0.200 38.800 39.000 0.001 0.000 1.749 104 F HN 0.181 nan 8.300 nan 0.000 0.662 105 V N 2.368 122.370 119.914 0.147 0.000 2.399 105 V HA 0.472 4.592 4.120 -0.000 0.000 0.245 105 V C 0.590 176.713 176.094 0.048 0.000 1.089 105 V CA 1.162 63.496 62.300 0.057 0.000 1.196 105 V CB -0.857 30.976 31.823 0.016 0.000 1.221 105 V HN 0.725 nan 8.190 nan 0.000 0.482 106 G N 4.254 113.078 108.800 0.041 0.000 2.360 106 G HA2 0.544 4.504 3.960 -0.000 0.000 0.276 106 G HA3 0.544 4.504 3.960 -0.000 0.000 0.276 106 G C -0.574 174.330 174.900 0.007 0.000 1.256 106 G CA 0.126 45.234 45.100 0.014 0.000 0.890 106 G HN 1.314 nan 8.290 nan 0.000 0.486 107 T N -1.260 113.286 114.554 -0.014 0.000 3.047 107 T HA 0.713 5.063 4.350 -0.000 0.000 0.340 107 T C -2.638 172.041 174.700 -0.035 0.000 1.421 107 T CA -0.560 61.529 62.100 -0.018 0.000 1.090 107 T CB 2.743 71.606 68.868 -0.008 0.000 1.292 107 T HN 0.562 nan 8.240 nan 0.000 0.480 108 P HA 0.569 nan 4.420 nan 0.000 0.298 108 P C -0.115 177.166 177.300 -0.033 0.000 1.404 108 P CA 0.215 63.286 63.100 -0.048 0.000 0.795 108 P CB 0.118 31.788 31.700 -0.051 0.000 1.842 109 A N -3.119 119.684 122.820 -0.028 0.000 2.567 109 A HA 0.617 4.937 4.320 -0.000 0.000 0.291 109 A C -0.887 176.687 177.584 -0.018 0.000 1.048 109 A CA -0.050 51.974 52.037 -0.021 0.000 0.661 109 A CB 0.799 19.786 19.000 -0.023 0.000 1.288 109 A HN 0.835 nan 8.150 nan 0.000 0.424 110 G N -1.069 107.723 108.800 -0.014 0.000 3.071 110 G HA2 0.372 4.332 3.960 -0.000 0.000 0.620 110 G HA3 0.372 4.332 3.960 -0.000 0.000 0.620 110 G C -0.169 174.725 174.900 -0.009 0.000 1.204 110 G CA 0.330 45.423 45.100 -0.011 0.000 1.200 110 G HN 2.077 nan 8.290 nan 0.000 0.530 111 V N 3.332 123.242 119.914 -0.008 0.000 3.514 111 V HA 0.372 4.492 4.120 -0.000 0.000 0.301 111 V C 1.522 177.613 176.094 -0.005 0.000 1.346 111 V CA 1.684 63.981 62.300 -0.006 0.000 1.156 111 V CB -0.669 31.150 31.823 -0.006 0.000 1.029 111 V HN 0.731 nan 8.190 nan 0.000 0.428 112 R N -0.649 119.847 120.500 -0.005 0.000 2.444 112 R HA 0.563 4.903 4.340 -0.000 0.000 0.111 112 R C 2.051 178.349 176.300 -0.004 0.000 1.456 112 R CA 0.328 56.426 56.100 -0.004 0.000 1.242 112 R CB -0.601 29.696 30.300 -0.004 0.000 1.059 112 R HN 0.138 nan 8.270 nan 0.000 0.422 113 A N 1.066 123.884 122.820 -0.004 0.000 1.835 113 A HA 0.118 4.438 4.320 -0.000 0.000 0.215 113 A C 1.071 178.653 177.584 -0.004 0.000 1.199 113 A CA 1.793 53.828 52.037 -0.004 0.000 0.615 113 A CB -0.888 18.110 19.000 -0.004 0.000 0.838 113 A HN 0.504 nan 8.150 nan 0.000 0.444 114 G N -3.721 105.076 108.800 -0.005 0.000 2.605 114 G HA2 0.570 4.530 3.960 -0.000 0.000 0.296 114 G HA3 0.570 4.530 3.960 -0.000 0.000 0.296 114 G C -0.399 174.496 174.900 -0.008 0.000 1.304 114 G CA -0.210 44.886 45.100 -0.006 0.000 0.941 114 G HN 1.402 nan 8.290 nan 0.000 0.475 115 G N -1.004 107.791 108.800 -0.008 0.000 3.391 115 G HA2 0.473 4.433 3.960 -0.000 0.000 0.257 115 G HA3 0.473 4.433 3.960 -0.000 0.000 0.257 115 G C -1.193 173.701 174.900 -0.010 0.000 3.853 115 G CA -0.287 44.806 45.100 -0.012 0.000 0.453 115 G HN 1.196 nan 8.290 nan 0.000 0.287 116 V N 2.851 122.758 119.914 -0.011 0.000 2.320 116 V HA 0.259 4.379 4.120 -0.000 0.000 0.268 116 V C 0.470 176.555 176.094 -0.015 0.000 1.021 116 V CA -0.640 61.657 62.300 -0.006 0.000 0.813 116 V CB 1.327 33.151 31.823 0.002 0.000 1.054 116 V HN 0.602 nan 8.190 nan 0.000 0.444 117 L N 3.809 125.015 121.223 -0.027 0.000 2.544 117 L HA 0.209 4.549 4.340 -0.000 0.000 0.240 117 L C 1.081 177.932 176.870 -0.033 0.000 1.421 117 L CA 0.916 55.719 54.840 -0.061 0.000 1.206 117 L CB -0.740 41.257 42.059 -0.103 0.000 1.463 117 L HN 0.774 nan 8.230 nan 0.000 0.437 118 Q N 1.225 121.027 119.800 0.003 0.000 2.681 118 Q HA -0.144 4.196 4.340 -0.000 0.000 0.286 118 Q C -0.024 176.046 176.000 0.116 0.000 1.231 118 Q CA 0.982 56.815 55.803 0.050 0.000 1.043 118 Q CB 0.423 29.184 28.738 0.038 0.000 1.336 118 Q HN 0.726 nan 8.270 nan 0.000 0.516 119 E N 1.772 122.064 120.200 0.153 0.000 2.055 119 E HA 0.187 4.537 4.350 -0.000 0.000 0.274 119 E C -0.062 176.652 176.600 0.190 0.000 0.949 119 E CA -0.382 56.160 56.400 0.235 0.000 0.775 119 E CB 0.642 30.445 29.700 0.171 0.000 1.097 119 E HN 0.493 nan 8.360 nan 0.000 0.404 120 I N 1.708 122.414 120.570 0.227 0.000 4.187 120 I HA 0.122 4.292 4.170 -0.000 0.000 0.326 120 I C 0.131 176.407 176.117 0.264 0.000 1.302 120 I CA 0.256 61.649 61.300 0.155 0.000 1.196 120 I CB -0.562 37.473 38.000 0.059 0.000 1.095 120 I HN 0.693 nan 8.210 nan 0.000 0.411 121 H N 0.419 119.614 119.070 0.207 0.000 3.240 121 H HA 0.308 4.864 4.556 -0.000 0.000 0.329 121 H C 0.132 175.519 175.328 0.098 0.000 1.024 121 H CA -0.324 55.821 56.048 0.161 0.000 1.487 121 H CB 1.504 31.365 29.762 0.164 0.000 1.909 121 H HN -0.131 nan 8.280 nan 0.000 0.465 122 R N 1.633 122.160 120.500 0.045 0.000 2.359 122 R HA 0.105 4.445 4.340 -0.000 0.000 0.231 122 R C -0.539 175.666 176.300 -0.159 0.000 0.913 122 R CA 0.357 56.361 56.100 -0.159 0.000 1.075 122 R CB 0.322 30.552 30.300 -0.117 0.000 1.087 122 R HN 0.670 nan 8.270 nan 0.000 0.515 123 D N -1.924 118.420 120.400 -0.093 0.000 2.827 123 D HA 0.211 4.851 4.640 -0.000 0.000 0.336 123 D C -1.025 175.209 176.300 -0.109 0.000 1.374 123 D CA -0.750 53.220 54.000 -0.050 0.000 0.794 123 D CB 0.785 41.621 40.800 0.061 0.000 1.364 123 D HN -0.126 nan 8.370 nan 0.000 0.464 124 I N -0.305 120.231 120.570 -0.058 0.000 2.692 124 I HA 0.304 4.474 4.170 -0.000 0.000 0.293 124 I C -1.292 174.696 176.117 -0.216 0.000 1.200 124 I CA -1.319 59.883 61.300 -0.163 0.000 1.036 124 I CB 2.101 40.060 38.000 -0.067 0.000 1.258 124 I HN 0.505 nan 8.210 nan 0.000 0.421 125 L N 8.081 128.991 121.223 -0.521 0.000 2.410 125 L HA 0.504 4.844 4.340 -0.000 0.000 0.273 125 L C -0.310 176.432 176.870 -0.214 0.000 1.144 125 L CA 0.396 54.861 54.840 -0.626 0.000 0.863 125 L CB 0.798 42.304 42.059 -0.922 0.000 1.140 125 L HN 0.443 nan 8.230 nan 0.000 0.463 126 V N 2.790 122.659 119.914 -0.076 0.000 3.160 126 V HA 0.663 4.783 4.120 -0.000 0.000 0.310 126 V C -0.774 175.332 176.094 0.021 0.000 1.181 126 V CA -1.089 61.200 62.300 -0.018 0.000 1.047 126 V CB 1.807 33.635 31.823 0.008 0.000 1.068 126 V HN 0.926 nan 8.190 nan 0.000 0.441 127 K N 1.271 121.684 120.400 0.021 0.000 2.118 127 K HA 0.881 5.201 4.320 -0.000 0.000 0.254 127 K C -1.493 175.124 176.600 0.029 0.000 0.961 127 K CA -0.484 55.823 56.287 0.033 0.000 0.876 127 K CB 1.969 34.485 32.500 0.027 0.000 1.077 127 K HN 1.307 nan 8.250 nan 0.000 0.440 128 V N 1.496 121.427 119.914 0.028 0.000 3.216 128 V HA 0.198 4.318 4.120 -0.000 0.000 0.273 128 V C -1.526 174.573 176.094 0.008 0.000 1.664 128 V CA -0.528 61.782 62.300 0.018 0.000 1.021 128 V CB 2.024 33.860 31.823 0.021 0.000 1.250 128 V HN 1.041 nan 8.190 nan 0.000 0.463 129 S N 5.538 121.239 115.700 0.001 0.000 2.531 129 S HA 0.376 4.846 4.470 -0.000 0.000 0.279 129 S C -1.359 173.232 174.600 -0.015 0.000 1.305 129 S CA -0.132 58.064 58.200 -0.008 0.000 1.058 129 S CB 1.204 64.399 63.200 -0.007 0.000 0.899 129 S HN 0.824 nan 8.310 nan 0.000 0.493 130 P HA -0.222 nan 4.420 nan 0.000 0.220 130 P C 1.275 178.559 177.300 -0.026 0.000 1.144 130 P CA 1.129 64.204 63.100 -0.041 0.000 0.800 130 P CB 0.019 31.678 31.700 -0.069 0.000 0.772 131 R N 0.634 121.120 120.500 -0.022 0.000 2.054 131 R HA -0.039 4.301 4.340 -0.000 0.000 0.223 131 R C 1.307 177.597 176.300 -0.018 0.000 1.176 131 R CA 0.823 56.911 56.100 -0.020 0.000 0.934 131 R CB -1.849 28.439 30.300 -0.019 0.000 0.828 131 R HN 0.004 nan 8.270 nan 0.000 0.441 132 N N 1.546 120.236 118.700 -0.016 0.000 2.814 132 N HA 0.071 4.811 4.740 -0.000 0.000 0.304 132 N C -1.042 174.461 175.510 -0.013 0.000 1.211 132 N CA 0.081 53.120 53.050 -0.018 0.000 1.158 132 N CB -0.364 38.113 38.487 -0.017 0.000 1.458 132 N HN 0.282 nan 8.380 nan 0.000 0.519 133 I N 2.642 123.207 120.570 -0.009 0.000 2.307 133 I HA 0.314 4.484 4.170 -0.000 0.000 0.289 133 I C -1.702 174.415 176.117 0.001 0.000 1.021 133 I CA -2.147 59.160 61.300 0.011 0.000 1.224 133 I CB 1.188 39.208 38.000 0.033 0.000 1.376 133 I HN 0.230 nan 8.210 nan 0.000 0.470 134 P HA 0.047 nan 4.420 nan 0.000 0.270 134 P C 0.266 177.563 177.300 -0.006 0.000 1.227 134 P CA -0.077 62.991 63.100 -0.054 0.000 0.788 134 P CB 0.905 32.584 31.700 -0.036 0.000 0.926 135 E N 0.113 120.236 120.200 -0.127 0.000 2.290 135 E HA 0.156 4.506 4.350 -0.000 0.000 0.199 135 E C 0.360 177.061 176.600 0.168 0.000 0.912 135 E CA 0.774 57.177 56.400 0.006 0.000 0.924 135 E CB 0.170 29.754 29.700 -0.194 0.000 0.901 135 E HN 0.522 nan 8.360 nan 0.000 0.487 136 F N -0.843 119.150 119.950 0.071 0.000 2.741 136 F HA 0.596 5.123 4.527 -0.000 0.000 0.313 136 F C -1.276 174.539 175.800 0.025 0.000 1.153 136 F CA -1.501 56.520 58.000 0.035 0.000 0.931 136 F CB 1.008 40.017 39.000 0.015 0.000 1.335 136 F HN -0.367 nan 8.300 nan 0.000 0.460 137 I N 1.777 122.555 120.570 0.347 0.000 2.500 137 I HA 0.288 4.458 4.170 -0.000 0.000 0.286 137 I C -0.590 175.667 176.117 0.234 0.000 1.063 137 I CA -0.774 60.667 61.300 0.234 0.000 1.062 137 I CB 1.549 39.624 38.000 0.124 0.000 1.223 137 I HN 0.740 nan 8.210 nan 0.000 0.435 138 E N 5.118 125.464 120.200 0.244 0.000 2.366 138 E HA 0.510 4.860 4.350 -0.000 0.000 0.266 138 E C -0.634 176.049 176.600 0.138 0.000 1.051 138 E CA -0.369 56.129 56.400 0.164 0.000 0.884 138 E CB 1.947 31.735 29.700 0.146 0.000 1.006 138 E HN 0.439 nan 8.360 nan 0.000 0.417 139 V N -0.455 119.543 119.914 0.139 0.000 2.697 139 V HA 0.251 4.371 4.120 -0.000 0.000 0.296 139 V C -1.277 174.884 176.094 0.112 0.000 1.140 139 V CA -1.200 61.182 62.300 0.136 0.000 0.921 139 V CB 1.461 33.403 31.823 0.198 0.000 1.036 139 V HN 0.637 nan 8.190 nan 0.000 0.438 140 D N 3.080 123.517 120.400 0.062 0.000 2.326 140 D HA 0.814 5.454 4.640 -0.000 0.000 0.251 140 D C -0.320 175.980 176.300 0.001 0.000 1.023 140 D CA -1.007 53.013 54.000 0.033 0.000 0.966 140 D CB 2.488 43.303 40.800 0.026 0.000 1.156 140 D HN 0.755 nan 8.370 nan 0.000 0.494 141 V N -0.426 119.479 119.914 -0.014 0.000 3.087 141 V HA 0.457 4.577 4.120 -0.000 0.000 0.306 141 V C -0.019 176.058 176.094 -0.028 0.000 1.187 141 V CA -0.374 61.904 62.300 -0.035 0.000 0.999 141 V CB 1.937 33.717 31.823 -0.072 0.000 1.049 141 V HN 0.755 nan 8.190 nan 0.000 0.431 142 S N 3.262 118.943 115.700 -0.030 0.000 2.371 142 S HA 0.393 4.863 4.470 -0.000 0.000 0.159 142 S C 0.676 175.259 174.600 -0.028 0.000 1.281 142 S CA 0.367 58.552 58.200 -0.024 0.000 2.161 142 S CB -0.030 63.157 63.200 -0.022 0.000 0.406 142 S HN 1.326 nan 8.310 nan 0.000 0.374 143 G N 1.860 110.643 108.800 -0.028 0.000 2.800 143 G HA2 0.496 4.456 3.960 -0.000 0.000 0.340 143 G HA3 0.496 4.456 3.960 -0.000 0.000 0.340 143 G C -0.773 174.106 174.900 -0.035 0.000 1.089 143 G CA -0.267 44.816 45.100 -0.028 0.000 1.144 143 G HN 0.333 nan 8.290 nan 0.000 0.461 144 L N 2.667 123.863 121.223 -0.045 0.000 2.356 144 L HA 0.377 4.717 4.340 -0.000 0.000 0.282 144 L C 0.240 177.083 176.870 -0.045 0.000 1.132 144 L CA -0.231 54.577 54.840 -0.054 0.000 0.923 144 L CB 0.124 42.136 42.059 -0.078 0.000 1.278 144 L HN 0.515 nan 8.230 nan 0.000 0.436 145 E N 3.918 124.096 120.200 -0.037 0.000 2.312 145 E HA 0.221 4.571 4.350 -0.000 0.000 0.259 145 E C 0.381 176.963 176.600 -0.030 0.000 1.122 145 E CA -0.709 55.673 56.400 -0.029 0.000 0.922 145 E CB 0.845 30.530 29.700 -0.024 0.000 1.109 145 E HN 0.441 nan 8.360 nan 0.000 0.442 146 I N 1.159 121.715 120.570 -0.024 0.000 3.138 146 I HA 0.189 4.359 4.170 -0.000 0.000 0.286 146 I C 0.483 176.587 176.117 -0.022 0.000 1.194 146 I CA 1.132 62.419 61.300 -0.021 0.000 1.392 146 I CB -1.406 36.585 38.000 -0.015 0.000 1.476 146 I HN 0.611 nan 8.210 nan 0.000 0.579 147 G N 6.187 114.971 108.800 -0.027 0.000 4.371 147 G HA2 0.052 4.012 3.960 -0.000 0.000 0.160 147 G HA3 0.052 4.012 3.960 -0.000 0.000 0.160 147 G C -0.639 174.242 174.900 -0.033 0.000 1.271 147 G CA 0.355 45.439 45.100 -0.026 0.000 0.982 147 G HN 0.753 nan 8.290 nan 0.000 0.318 148 D N -0.719 119.655 120.400 -0.044 0.000 2.615 148 D HA 0.716 5.356 4.640 -0.000 0.000 0.267 148 D C 0.209 176.464 176.300 -0.076 0.000 1.236 148 D CA 0.304 54.269 54.000 -0.057 0.000 0.839 148 D CB 1.634 42.400 40.800 -0.056 0.000 1.380 148 D HN 0.873 nan 8.370 nan 0.000 0.433 149 S N -0.821 114.818 115.700 -0.101 0.000 4.247 149 S HA 0.697 5.167 4.470 -0.000 0.000 0.246 149 S C -1.361 173.139 174.600 -0.168 0.000 1.061 149 S CA -0.299 57.828 58.200 -0.122 0.000 1.277 149 S CB 0.178 63.301 63.200 -0.128 0.000 1.801 149 S HN 1.366 nan 8.310 nan 0.000 0.614 150 L N 0.173 121.282 121.223 -0.190 0.000 2.801 150 L HA 0.946 5.286 4.340 -0.000 0.000 0.264 150 L C -1.077 175.675 176.870 -0.197 0.000 1.086 150 L CA -0.733 53.939 54.840 -0.280 0.000 0.920 150 L CB 0.117 42.079 42.059 -0.162 0.000 1.529 150 L HN 1.307 nan 8.230 nan 0.000 0.399 151 H N -1.800 117.270 119.070 -0.001 0.000 2.954 151 H HA 0.935 5.491 4.556 -0.000 0.000 0.262 151 H C 0.014 175.359 175.328 0.029 0.000 1.515 151 H CA 0.057 56.116 56.048 0.019 0.000 1.179 151 H CB 0.148 29.905 29.762 -0.007 0.000 1.888 151 H HN 2.149 nan 8.280 nan 0.000 0.645 152 A N -0.393 122.601 122.820 0.290 0.000 5.757 152 A HA -0.085 4.235 4.320 -0.000 0.000 0.240 152 A C 0.840 178.496 177.584 0.120 0.000 2.324 152 A CA 0.616 52.755 52.037 0.171 0.000 0.706 152 A CB -2.111 17.011 19.000 0.204 0.000 0.942 152 A HN 1.526 nan 8.150 nan 0.000 0.337 153 S N 0.956 116.709 115.700 0.088 0.000 3.122 153 S HA 0.354 4.824 4.470 -0.000 0.000 0.249 153 S C -0.191 174.447 174.600 0.063 0.000 1.334 153 S CA 0.592 58.832 58.200 0.066 0.000 1.251 153 S CB -1.135 62.094 63.200 0.048 0.000 1.034 153 S HN 0.460 nan 8.310 nan 0.000 0.478 154 D N 2.159 122.604 120.400 0.075 0.000 2.881 154 D HA 0.273 4.913 4.640 -0.000 0.000 0.240 154 D C -0.658 175.683 176.300 0.068 0.000 1.249 154 D CA 0.045 54.082 54.000 0.062 0.000 0.839 154 D CB 0.006 40.840 40.800 0.056 0.000 1.042 154 D HN 0.325 nan 8.370 nan 0.000 0.475 155 L N -0.236 121.026 121.223 0.065 0.000 2.370 155 L HA 0.368 4.708 4.340 -0.000 0.000 0.266 155 L C 1.491 178.393 176.870 0.054 0.000 1.002 155 L CA -0.754 54.127 54.840 0.068 0.000 0.818 155 L CB 2.068 44.170 42.059 0.073 0.000 1.325 155 L HN -0.315 nan 8.230 nan 0.000 0.418 156 K N 2.087 122.521 120.400 0.056 0.000 1.975 156 K HA 0.144 4.464 4.320 -0.000 0.000 0.210 156 K C -0.209 176.413 176.600 0.037 0.000 1.041 156 K CA 0.989 57.303 56.287 0.045 0.000 0.942 156 K CB -0.058 32.472 32.500 0.051 0.000 0.729 156 K HN 0.688 nan 8.250 nan 0.000 0.439 157 L N 0.299 121.546 121.223 0.039 0.000 3.121 157 L HA -0.094 4.246 4.340 -0.000 0.000 0.581 157 L C -2.425 174.453 176.870 0.014 0.000 1.002 157 L CA -0.783 54.073 54.840 0.026 0.000 1.291 157 L CB -1.622 40.454 42.059 0.028 0.000 1.409 157 L HN 0.188 nan 8.230 nan 0.000 0.691 158 P HA 0.168 nan 4.420 nan 0.000 0.270 158 P C -2.150 175.150 177.300 -0.001 0.000 1.216 158 P CA -0.571 62.526 63.100 -0.004 0.000 0.788 158 P CB -0.230 31.457 31.700 -0.020 0.000 0.883 159 P HA 0.012 nan 4.420 nan 0.000 0.278 159 P C 0.936 178.236 177.300 -0.000 0.000 1.270 159 P CA 0.944 64.044 63.100 0.001 0.000 0.800 159 P CB -0.324 31.376 31.700 0.000 0.000 1.142 160 G N -2.753 106.048 108.800 0.002 0.000 2.166 160 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.260 160 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.260 160 G C -0.248 174.654 174.900 0.005 0.000 0.986 160 G CA 0.208 45.309 45.100 0.002 0.000 0.683 160 G HN 0.500 nan 8.290 nan 0.000 0.527 161 V N 0.549 120.467 119.914 0.007 0.000 2.668 161 V HA 0.653 4.773 4.120 -0.000 0.000 0.304 161 V C -0.126 175.975 176.094 0.012 0.000 1.071 161 V CA -0.273 62.034 62.300 0.010 0.000 0.894 161 V CB 1.928 33.757 31.823 0.010 0.000 1.008 161 V HN 0.650 nan 8.190 nan 0.000 0.425 162 E N 4.706 124.914 120.200 0.012 0.000 2.392 162 E HA 0.803 5.153 4.350 -0.000 0.000 0.269 162 E C -1.409 175.195 176.600 0.007 0.000 0.924 162 E CA -1.170 55.237 56.400 0.011 0.000 0.784 162 E CB 2.502 32.208 29.700 0.011 0.000 1.292 162 E HN 0.460 nan 8.360 nan 0.000 0.447 163 L N -1.266 119.959 121.223 0.004 0.000 2.343 163 L HA 0.746 5.086 4.340 -0.000 0.000 0.275 163 L C 0.477 177.337 176.870 -0.018 0.000 1.056 163 L CA -0.460 54.376 54.840 -0.008 0.000 0.804 163 L CB 1.276 43.334 42.059 -0.001 0.000 1.203 163 L HN 0.726 nan 8.230 nan 0.000 0.440 164 A N 2.223 125.017 122.820 -0.044 0.000 2.337 164 A HA 0.593 4.913 4.320 -0.000 0.000 0.227 164 A C 0.502 178.054 177.584 -0.054 0.000 1.259 164 A CA 0.003 52.011 52.037 -0.048 0.000 0.870 164 A CB -0.476 18.482 19.000 -0.070 0.000 0.927 164 A HN 0.537 nan 8.150 nan 0.000 0.497 165 V N -2.067 117.821 119.914 -0.042 0.000 3.204 165 V HA 0.310 4.430 4.120 -0.000 0.000 0.316 165 V C 1.667 177.755 176.094 -0.010 0.000 1.160 165 V CA 0.003 62.286 62.300 -0.028 0.000 1.044 165 V CB 1.046 32.857 31.823 -0.020 0.000 1.136 165 V HN 0.355 nan 8.190 nan 0.000 0.455 166 S N 1.424 117.118 115.700 -0.009 0.000 2.433 166 S HA -0.154 4.316 4.470 -0.000 0.000 0.270 166 S C -1.260 173.342 174.600 0.002 0.000 1.068 166 S CA 2.083 60.278 58.200 -0.009 0.000 1.375 166 S CB -1.699 61.486 63.200 -0.024 0.000 1.255 166 S HN 0.883 nan 8.310 nan 0.000 0.442 167 P HA 0.489 nan 4.420 nan 0.000 0.278 167 P C -0.154 177.151 177.300 0.008 0.000 1.238 167 P CA 0.376 63.488 63.100 0.020 0.000 0.794 167 P CB 1.555 33.281 31.700 0.043 0.000 0.955 168 E N -0.696 119.483 120.200 -0.034 0.000 1.311 168 E HA -0.045 4.305 4.350 -0.000 0.000 0.196 168 E C -0.304 176.011 176.600 -0.475 0.000 0.785 168 E CA 0.010 56.317 56.400 -0.154 0.000 0.971 168 E CB -1.126 28.515 29.700 -0.098 0.000 4.286 168 E HN 0.583 nan 8.360 nan 0.000 0.577 169 E N 1.144 121.192 120.200 -0.254 0.000 2.376 169 E HA 0.159 4.509 4.350 -0.000 0.000 0.266 169 E C -0.523 175.859 176.600 -0.363 0.000 1.009 169 E CA 0.394 56.632 56.400 -0.271 0.000 0.902 169 E CB 0.591 30.252 29.700 -0.064 0.000 0.972 169 E HN 0.064 nan 8.360 nan 0.000 0.439 170 T N 4.723 119.040 114.554 -0.394 0.000 2.946 170 T HA 0.000 4.350 4.350 -0.000 0.000 0.312 170 T C 1.147 175.755 174.700 -0.153 0.000 1.066 170 T CA 0.355 62.382 62.100 -0.121 0.000 1.138 170 T CB 0.378 69.217 68.868 -0.049 0.000 1.014 170 T HN 0.445 nan 8.240 nan 0.000 0.544 171 I N 0.946 121.561 120.570 0.075 0.000 3.393 171 I HA 0.396 4.566 4.170 -0.000 0.000 0.250 171 I C 0.937 177.149 176.117 0.159 0.000 1.122 171 I CA -0.103 61.281 61.300 0.140 0.000 1.484 171 I CB 0.253 38.389 38.000 0.226 0.000 1.468 171 I HN 0.617 nan 8.210 nan 0.000 0.461 172 A N 1.204 124.039 122.820 0.024 0.000 2.550 172 A HA 0.769 5.089 4.320 -0.000 0.000 0.282 172 A C -0.824 176.690 177.584 -0.116 0.000 1.071 172 A CA -0.369 51.626 52.037 -0.069 0.000 0.838 172 A CB 0.455 19.217 19.000 -0.398 0.000 1.361 172 A HN 0.204 nan 8.150 nan 0.000 0.408 173 A N 1.052 123.840 122.820 -0.052 0.000 2.281 173 A HA 0.747 5.067 4.320 -0.000 0.000 0.329 173 A C -0.196 177.359 177.584 -0.049 0.000 1.122 173 A CA -0.468 51.537 52.037 -0.052 0.000 0.850 173 A CB 1.106 20.092 19.000 -0.022 0.000 1.207 173 A HN 1.343 nan 8.150 nan 0.000 0.495 174 V N 2.630 122.515 119.914 -0.048 0.000 2.180 174 V HA 0.122 4.242 4.120 -0.000 0.000 0.265 174 V C 0.113 176.193 176.094 -0.022 0.000 1.214 174 V CA -0.313 61.965 62.300 -0.037 0.000 1.130 174 V CB -0.013 31.784 31.823 -0.044 0.000 1.266 174 V HN 0.608 nan 8.190 nan 0.000 0.473 175 V N 6.097 126.003 119.914 -0.013 0.000 2.843 175 V HA 0.007 4.127 4.120 -0.000 0.000 0.305 175 V C -1.326 174.764 176.094 -0.006 0.000 1.120 175 V CA -0.762 61.534 62.300 -0.006 0.000 1.254 175 V CB 0.136 31.960 31.823 0.002 0.000 0.901 175 V HN 0.648 nan 8.190 nan 0.000 0.503 176 P HA 0.078 nan 4.420 nan 0.000 0.261 176 P C -1.973 175.326 177.300 -0.002 0.000 1.183 176 P CA -0.694 62.403 63.100 -0.004 0.000 0.761 176 P CB -0.082 31.616 31.700 -0.003 0.000 0.785 177 P HA 0.021 nan 4.420 nan 0.000 0.327 177 P C -0.222 177.078 177.300 0.000 0.000 1.414 177 P CA 0.481 63.580 63.100 -0.001 0.000 0.823 177 P CB 0.453 32.151 31.700 -0.003 0.000 1.899 178 E N 0.090 120.290 120.200 0.000 0.000 2.969 178 E HA 0.532 4.882 4.350 -0.000 0.000 0.213 178 E C -0.228 176.372 176.600 0.000 0.000 1.107 178 E CA -0.108 56.293 56.400 0.001 0.000 1.007 178 E CB -0.175 29.526 29.700 0.002 0.000 1.326 178 E HN 0.594 nan 8.360 nan 0.000 0.432 179 D N 0.000 120.400 120.400 -0.000 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