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 2wrr_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 AVVPPE 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 0.000 175.910 175.900 0.016 0.000 1.272 3 Y CA 0.000 58.106 58.100 0.010 0.000 1.940 3 Y CB 0.000 38.471 38.460 0.019 0.000 1.050 4 R N 1.869 122.426 120.500 0.096 0.000 2.795 4 R HA 0.944 5.284 4.340 -0.000 0.000 0.275 4 R C -1.340 174.980 176.300 0.034 0.000 0.981 4 R CA -1.131 55.006 56.100 0.061 0.000 0.917 4 R CB 2.830 33.151 30.300 0.035 0.000 1.202 4 R HN 0.359 nan 8.270 nan 0.000 0.469 5 L N 0.840 122.078 121.223 0.025 0.000 2.277 5 L HA 0.634 4.974 4.340 -0.000 0.000 0.254 5 L C -1.100 175.761 176.870 -0.016 0.000 1.044 5 L CA -1.192 53.660 54.840 0.021 0.000 0.842 5 L CB 1.933 44.014 42.059 0.037 0.000 1.422 5 L HN 0.352 nan 8.230 nan 0.000 0.422 6 K N 0.568 120.960 120.400 -0.012 0.000 2.541 6 K HA 0.734 5.054 4.320 -0.000 0.000 0.250 6 K C -0.725 175.817 176.600 -0.097 0.000 0.950 6 K CA -0.222 56.007 56.287 -0.097 0.000 0.805 6 K CB 2.013 34.428 32.500 -0.141 0.000 1.166 6 K HN 0.608 nan 8.250 nan 0.000 0.430 7 A N 1.866 124.579 122.820 -0.178 0.000 2.388 7 A HA 0.725 5.045 4.320 -0.000 0.000 0.280 7 A C -1.108 176.324 177.584 -0.254 0.000 1.377 7 A CA -0.101 51.872 52.037 -0.106 0.000 0.863 7 A CB 0.258 19.095 19.000 -0.272 0.000 1.416 7 A HN 0.595 nan 8.150 nan 0.000 0.517 8 Y N -2.252 117.813 120.300 -0.391 0.000 2.287 8 Y HA 0.339 4.889 4.550 -0.000 0.000 0.325 8 Y C -0.872 174.724 175.900 -0.507 0.000 1.139 8 Y CA -0.908 56.961 58.100 -0.384 0.000 1.167 8 Y CB 0.056 38.247 38.460 -0.449 0.000 1.158 8 Y HN 0.571 nan 8.280 nan 0.000 0.434 9 Y N 2.074 122.256 120.300 -0.197 0.000 3.142 9 Y HA -0.159 4.391 4.550 -0.000 0.000 0.347 9 Y C 1.053 176.862 175.900 -0.152 0.000 1.269 9 Y CA 0.902 58.915 58.100 -0.146 0.000 1.560 9 Y CB 0.512 38.932 38.460 -0.067 0.000 1.220 9 Y HN 0.567 nan 8.280 nan 0.000 0.626 10 R N 2.008 122.524 120.500 0.027 0.000 2.474 10 R HA 0.232 4.572 4.340 -0.000 0.000 0.295 10 R C -0.046 176.365 176.300 0.185 0.000 0.980 10 R CA -0.630 55.551 56.100 0.135 0.000 0.934 10 R CB 0.916 31.288 30.300 0.120 0.000 1.101 10 R HN 0.635 nan 8.270 nan 0.000 0.469 11 E N 2.179 122.499 120.200 0.201 0.000 2.474 11 E HA 0.192 4.542 4.350 -0.000 0.000 0.195 11 E C 0.235 176.897 176.600 0.102 0.000 1.039 11 E CA 0.440 56.924 56.400 0.140 0.000 0.881 11 E CB 0.675 30.453 29.700 0.128 0.000 0.970 11 E HN 0.852 nan 8.360 nan 0.000 0.486 12 G N 1.542 110.405 108.800 0.105 0.000 2.487 12 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.243 12 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.243 12 G C -0.699 174.227 174.900 0.043 0.000 0.918 12 G CA 0.058 45.198 45.100 0.066 0.000 1.260 12 G HN 0.221 nan 8.290 nan 0.000 0.408 13 E N 1.535 121.750 120.200 0.024 0.000 2.551 13 E HA 0.317 4.667 4.350 -0.000 0.000 0.321 13 E C 0.031 176.613 176.600 -0.030 0.000 0.975 13 E CA -0.890 55.510 56.400 -0.001 0.000 0.784 13 E CB 0.950 30.651 29.700 0.002 0.000 1.493 13 E HN 0.725 nan 8.360 nan 0.000 0.385 14 K N 1.101 121.483 120.400 -0.030 0.000 4.868 14 K HA -0.135 4.185 4.320 -0.000 0.000 0.314 14 K C -2.111 174.449 176.600 -0.066 0.000 0.932 14 K CA 0.218 56.478 56.287 -0.045 0.000 0.998 14 K CB -0.879 31.591 32.500 -0.050 0.000 1.704 14 K HN 0.365 nan 8.250 nan 0.000 0.426 15 P HA -0.173 nan 4.420 nan 0.000 0.250 15 P C 0.418 177.658 177.300 -0.100 0.000 1.239 15 P CA 1.323 64.367 63.100 -0.094 0.000 0.756 15 P CB 0.265 31.899 31.700 -0.109 0.000 1.013 16 S N -1.751 113.900 115.700 -0.082 0.000 2.564 16 S HA 0.291 4.761 4.470 -0.000 0.000 0.231 16 S C 2.091 176.641 174.600 -0.084 0.000 1.067 16 S CA 0.396 58.551 58.200 -0.075 0.000 0.908 16 S CB -0.705 62.462 63.200 -0.054 0.000 0.809 16 S HN 0.075 nan 8.310 nan 0.000 0.491 17 A N 2.648 125.415 122.820 -0.089 0.000 1.892 17 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 17 A C 2.076 179.581 177.584 -0.132 0.000 1.188 17 A CA 1.778 53.756 52.037 -0.098 0.000 0.631 17 A CB -0.943 17.997 19.000 -0.098 0.000 0.822 17 A HN 0.422 nan 8.150 nan 0.000 0.447 18 L N 0.445 121.567 121.223 -0.168 0.000 1.943 18 L HA -0.211 4.129 4.340 -0.000 0.000 0.215 18 L C 2.724 179.493 176.870 -0.168 0.000 1.074 18 L CA 2.511 57.215 54.840 -0.226 0.000 0.759 18 L CB -1.386 40.506 42.059 -0.279 0.000 0.888 18 L HN 0.602 nan 8.230 nan 0.000 0.433 19 R N 0.550 120.971 120.500 -0.131 0.000 2.241 19 R HA -0.157 4.183 4.340 -0.000 0.000 0.224 19 R C 1.992 178.241 176.300 -0.085 0.000 1.101 19 R CA 1.248 57.285 56.100 -0.105 0.000 0.995 19 R CB -0.686 29.557 30.300 -0.094 0.000 0.870 19 R HN 0.539 nan 8.270 nan 0.000 0.463 20 R N 0.767 121.216 120.500 -0.084 0.000 2.127 20 R HA 0.196 4.536 4.340 -0.000 0.000 0.217 20 R C 1.999 178.258 176.300 -0.069 0.000 1.074 20 R CA 0.759 56.819 56.100 -0.066 0.000 0.991 20 R CB -0.227 30.037 30.300 -0.060 0.000 0.895 20 R HN 0.145 nan 8.270 nan 0.000 0.450 21 A N 1.137 123.903 122.820 -0.090 0.000 1.839 21 A HA 0.176 4.496 4.320 -0.000 0.000 0.213 21 A C 1.910 179.447 177.584 -0.079 0.000 1.274 21 A CA 1.425 53.407 52.037 -0.091 0.000 0.608 21 A CB -0.923 18.001 19.000 -0.128 0.000 0.920 21 A HN 0.527 nan 8.150 nan 0.000 0.465 22 G N -2.238 106.504 108.800 -0.095 0.000 4.189 22 G HA2 0.278 4.238 3.960 -0.000 0.000 0.220 22 G HA3 0.278 4.238 3.960 -0.000 0.000 0.220 22 G C 0.436 175.286 174.900 -0.084 0.000 1.071 22 G CA 0.136 45.192 45.100 -0.073 0.000 0.854 22 G HN 0.374 nan 8.290 nan 0.000 0.426 23 K N -0.421 119.905 120.400 -0.122 0.000 2.617 23 K HA 0.839 5.159 4.320 -0.000 0.000 0.298 23 K C -0.634 175.911 176.600 -0.093 0.000 0.984 23 K CA -0.718 55.495 56.287 -0.123 0.000 1.299 23 K CB 0.910 33.260 32.500 -0.250 0.000 1.608 23 K HN 0.130 nan 8.250 nan 0.000 0.730 24 L N 1.768 122.944 121.223 -0.077 0.000 3.903 24 L HA 0.129 4.469 4.340 -0.000 0.000 0.233 24 L C -2.791 174.051 176.870 -0.047 0.000 1.018 24 L CA -1.226 53.553 54.840 -0.102 0.000 1.388 24 L CB 1.448 43.405 42.059 -0.171 0.000 1.891 24 L HN 0.347 nan 8.230 nan 0.000 0.720 25 P HA 0.316 nan 4.420 nan 0.000 0.266 25 P C -0.232 177.085 177.300 0.027 0.000 1.193 25 P CA 0.606 63.690 63.100 -0.028 0.000 0.770 25 P CB 1.662 33.263 31.700 -0.164 0.000 0.836 26 G N -0.199 108.678 108.800 0.129 0.000 2.664 26 G HA2 0.546 4.506 3.960 -0.000 0.000 0.303 26 G HA3 0.546 4.506 3.960 -0.000 0.000 0.303 26 G C -1.645 173.523 174.900 0.446 0.000 1.243 26 G CA -0.337 45.037 45.100 0.456 0.000 0.826 26 G HN 0.650 nan 8.290 nan 0.000 0.498 27 V N 0.036 120.225 119.914 0.457 0.000 2.872 27 V HA 0.500 4.620 4.120 -0.000 0.000 0.257 27 V C -0.983 175.289 176.094 0.297 0.000 1.698 27 V CA -0.029 62.468 62.300 0.328 0.000 0.913 27 V CB 1.439 33.506 31.823 0.407 0.000 1.269 27 V HN 1.469 nan 8.190 nan 0.000 0.463 28 M N 6.570 126.254 119.600 0.139 0.000 2.363 28 M HA 1.031 5.511 4.480 -0.000 0.000 0.280 28 M C -0.606 175.742 176.300 0.081 0.000 1.182 28 M CA 0.033 55.364 55.300 0.051 0.000 0.974 28 M CB 1.023 33.586 32.600 -0.062 0.000 1.452 28 M HN 1.638 nan 8.290 nan 0.000 0.507 29 Y N -2.472 117.937 120.300 0.183 0.000 2.827 29 Y HA 0.515 5.065 4.550 -0.000 0.000 0.389 29 Y C -1.999 174.054 175.900 0.255 0.000 1.157 29 Y CA -1.861 56.340 58.100 0.167 0.000 1.426 29 Y CB -0.310 38.234 38.460 0.141 0.000 1.477 29 Y HN 1.221 nan 8.280 nan 0.000 0.532 30 N N 0.903 119.893 118.700 0.484 0.000 3.355 30 N HA 0.197 4.937 4.740 -0.000 0.000 0.238 30 N C -0.051 175.585 175.510 0.210 0.000 1.466 30 N CA -0.688 52.623 53.050 0.435 0.000 0.882 30 N CB 1.236 39.754 38.487 0.051 0.000 1.406 30 N HN 0.918 nan 8.380 nan 0.000 0.500 31 R N -0.278 120.292 120.500 0.118 0.000 2.294 31 R HA -0.144 4.196 4.340 -0.000 0.000 0.250 31 R C 0.570 176.908 176.300 0.064 0.000 1.181 31 R CA 2.075 58.181 56.100 0.009 0.000 1.016 31 R CB -0.868 29.383 30.300 -0.082 0.000 0.869 31 R HN 0.677 nan 8.270 nan 0.000 0.476 32 H N -1.467 117.667 119.070 0.106 0.000 2.695 32 H HA 0.305 4.861 4.556 -0.000 0.000 0.267 32 H C -0.333 175.046 175.328 0.084 0.000 0.973 32 H CA -0.402 55.691 56.048 0.075 0.000 1.223 32 H CB 0.762 30.553 29.762 0.048 0.000 1.442 32 H HN 0.061 nan 8.280 nan 0.000 0.478 33 L N 2.398 123.742 121.223 0.201 0.000 2.445 33 L HA 0.384 4.724 4.340 -0.000 0.000 0.262 33 L C -1.741 175.245 176.870 0.194 0.000 0.974 33 L CA -0.793 54.150 54.840 0.171 0.000 0.822 33 L CB 2.008 44.158 42.059 0.151 0.000 1.339 33 L HN 0.188 nan 8.230 nan 0.000 0.409 34 N N 3.614 122.422 118.700 0.180 0.000 2.594 34 N HA 0.514 5.254 4.740 -0.000 0.000 0.280 34 N C -1.036 174.573 175.510 0.166 0.000 1.156 34 N CA -0.779 52.402 53.050 0.219 0.000 0.831 34 N CB 1.743 40.329 38.487 0.165 0.000 1.379 34 N HN 0.518 nan 8.380 nan 0.000 0.536 35 R N 0.714 121.305 120.500 0.152 0.000 2.906 35 R HA 0.507 4.847 4.340 -0.000 0.000 0.258 35 R C -0.310 176.034 176.300 0.073 0.000 1.156 35 R CA -0.544 55.624 56.100 0.114 0.000 0.996 35 R CB 1.582 31.960 30.300 0.131 0.000 1.259 35 R HN 0.599 nan 8.270 nan 0.000 0.462 36 K N 0.168 120.599 120.400 0.051 0.000 2.098 36 K HA 0.669 4.989 4.320 -0.000 0.000 0.258 36 K C 0.213 176.755 176.600 -0.096 0.000 0.973 36 K CA -0.784 55.520 56.287 0.028 0.000 0.898 36 K CB 1.539 34.085 32.500 0.077 0.000 1.057 36 K HN 0.393 nan 8.250 nan 0.000 0.447 37 V N -1.914 117.956 119.914 -0.072 0.000 3.156 37 V HA 0.707 4.827 4.120 -0.000 0.000 0.306 37 V C -2.170 173.900 176.094 -0.039 0.000 1.468 37 V CA -0.942 61.239 62.300 -0.198 0.000 1.047 37 V CB 1.509 33.137 31.823 -0.325 0.000 1.078 37 V HN 1.029 nan 8.190 nan 0.000 0.468 38 Y N -0.042 120.252 120.300 -0.010 0.000 2.521 38 Y HA 0.880 5.430 4.550 -0.000 0.000 0.326 38 Y C -1.179 174.728 175.900 0.013 0.000 1.176 38 Y CA -0.768 57.322 58.100 -0.017 0.000 1.079 38 Y CB 0.850 39.278 38.460 -0.054 0.000 1.341 38 Y HN 1.800 nan 8.280 nan 0.000 0.456 39 V N -0.801 119.252 119.914 0.232 0.000 3.114 39 V HA 0.592 4.712 4.120 -0.000 0.000 0.308 39 V C -0.497 175.686 176.094 0.149 0.000 1.168 39 V CA -0.832 61.594 62.300 0.210 0.000 1.015 39 V CB 2.030 33.990 31.823 0.229 0.000 1.050 39 V HN 0.974 nan 8.190 nan 0.000 0.433 40 D N 0.699 121.180 120.400 0.135 0.000 2.474 40 D HA -0.004 4.636 4.640 -0.000 0.000 0.232 40 D C 0.785 177.141 176.300 0.092 0.000 1.177 40 D CA 0.816 54.866 54.000 0.083 0.000 0.876 40 D CB 1.340 42.198 40.800 0.096 0.000 1.208 40 D HN 0.817 nan 8.370 nan 0.000 0.464 41 L N 4.113 125.355 121.223 0.032 0.000 2.049 41 L HA -0.096 4.244 4.340 -0.000 0.000 0.203 41 L C 2.350 179.278 176.870 0.096 0.000 1.074 41 L CA 0.798 55.645 54.840 0.012 0.000 0.749 41 L CB -0.353 41.694 42.059 -0.020 0.000 0.907 41 L HN 0.397 nan 8.230 nan 0.000 0.439 42 V N 0.916 120.880 119.914 0.083 0.000 2.214 42 V HA -0.351 3.769 4.120 -0.000 0.000 0.247 42 V C 2.494 178.674 176.094 0.143 0.000 1.051 42 V CA 2.616 64.976 62.300 0.099 0.000 1.003 42 V CB -0.735 31.129 31.823 0.069 0.000 0.635 42 V HN 0.853 nan 8.190 nan 0.000 0.447 43 E N -0.545 119.741 120.200 0.144 0.000 2.049 43 E HA -0.342 4.008 4.350 -0.000 0.000 0.198 43 E C 2.227 178.950 176.600 0.206 0.000 1.007 43 E CA 2.143 58.635 56.400 0.154 0.000 0.809 43 E CB -0.955 28.830 29.700 0.142 0.000 0.749 43 E HN 0.628 nan 8.360 nan 0.000 0.450 44 F N 2.587 122.586 119.950 0.082 0.000 2.045 44 F HA -0.331 4.196 4.527 0.000 0.000 0.297 44 F C 1.913 177.792 175.800 0.131 0.000 1.114 44 F CA 2.465 60.514 58.000 0.083 0.000 1.207 44 F CB -0.735 38.275 39.000 0.015 0.000 0.964 44 F HN 0.088 nan 8.300 nan 0.000 0.486 45 D N 0.441 121.158 120.400 0.530 0.000 2.327 45 D HA -0.313 4.327 4.640 -0.000 0.000 0.205 45 D C 2.265 178.730 176.300 0.275 0.000 1.036 45 D CA 2.191 56.463 54.000 0.452 0.000 0.897 45 D CB -0.724 40.259 40.800 0.305 0.000 1.117 45 D HN 0.325 nan 8.370 nan 0.000 0.471 46 K N -0.739 119.773 120.400 0.186 0.000 2.285 46 K HA -0.297 4.023 4.320 -0.000 0.000 0.214 46 K C 1.975 178.638 176.600 0.105 0.000 1.015 46 K CA 2.345 58.704 56.287 0.121 0.000 0.930 46 K CB -0.444 32.110 32.500 0.091 0.000 0.887 46 K HN 0.118 nan 8.250 nan 0.000 0.486 47 V N -0.177 119.794 119.914 0.095 0.000 2.426 47 V HA -0.113 4.007 4.120 -0.000 0.000 0.242 47 V C 1.768 177.924 176.094 0.104 0.000 1.036 47 V CA 1.421 63.771 62.300 0.084 0.000 1.044 47 V CB -0.486 31.367 31.823 0.051 0.000 0.688 47 V HN 0.405 nan 8.190 nan 0.000 0.462 48 F N 1.683 121.524 119.950 -0.181 0.000 2.053 48 F HA -0.363 4.164 4.527 0.000 0.000 0.295 48 F C 2.545 178.320 175.800 -0.041 0.000 1.102 48 F CA 1.828 59.693 58.000 -0.225 0.000 1.225 48 F CB -0.055 38.821 39.000 -0.206 0.000 0.961 48 F HN 0.053 nan 8.300 nan 0.000 0.495 49 R N 0.782 121.298 120.500 0.026 0.000 2.417 49 R HA -0.124 4.216 4.340 -0.000 0.000 0.220 49 R C 0.947 177.228 176.300 -0.032 0.000 1.128 49 R CA 0.923 56.975 56.100 -0.080 0.000 1.048 49 R CB -0.685 29.639 30.300 0.040 0.000 0.835 49 R HN 0.630 nan 8.270 nan 0.000 0.483 50 Q N -1.270 118.544 119.800 0.023 0.000 2.489 50 Q HA 0.306 4.646 4.340 -0.000 0.000 0.202 50 Q C 1.774 177.873 176.000 0.164 0.000 0.853 50 Q CA 0.157 56.038 55.803 0.130 0.000 0.539 50 Q CB -0.257 28.606 28.738 0.209 0.000 3.308 50 Q HN 0.097 nan 8.270 nan 0.000 0.362 51 A N 1.200 124.196 122.820 0.293 0.000 2.023 51 A HA -0.332 3.988 4.320 -0.000 0.000 0.223 51 A C 1.795 179.362 177.584 -0.027 0.000 1.180 51 A CA 2.441 54.646 52.037 0.279 0.000 0.659 51 A CB -1.087 18.075 19.000 0.270 0.000 0.817 51 A HN 0.602 nan 8.150 nan 0.000 0.466 52 S N -1.204 114.461 115.700 -0.058 0.000 2.933 52 S HA -0.382 4.088 4.470 -0.000 0.000 0.467 52 S C 1.063 175.539 174.600 -0.206 0.000 1.198 52 S CA 3.583 61.654 58.200 -0.214 0.000 2.572 52 S CB -1.388 61.574 63.200 -0.398 0.000 1.953 52 S HN 1.733 nan 8.310 nan 0.000 0.493 53 I N -4.463 115.895 120.570 -0.353 0.000 4.342 53 I HA 0.330 4.500 4.170 -0.000 0.000 0.398 53 I C 0.864 176.783 176.117 -0.332 0.000 1.045 53 I CA 0.023 61.139 61.300 -0.306 0.000 1.274 53 I CB -0.592 37.216 38.000 -0.321 0.000 2.603 53 I HN 0.287 nan 8.210 nan 0.000 0.799 54 H N 0.623 119.529 119.070 -0.272 0.000 2.399 54 H HA 0.287 4.843 4.556 -0.000 0.000 0.300 54 H C 0.775 175.844 175.328 -0.431 0.000 1.048 54 H CA 1.069 56.878 56.048 -0.399 0.000 1.370 54 H CB 0.204 29.597 29.762 -0.616 0.000 1.428 54 H HN 0.338 nan 8.280 nan 0.000 0.534 55 H N -0.253 118.841 119.070 0.039 0.000 2.760 55 H HA 0.383 4.939 4.556 -0.000 0.000 0.301 55 H C -0.270 175.026 175.328 -0.053 0.000 1.498 55 H CA -0.796 55.211 56.048 -0.069 0.000 1.525 55 H CB 0.668 30.304 29.762 -0.210 0.000 1.771 55 H HN -0.080 nan 8.280 nan 0.000 0.827 56 V N 1.744 121.698 119.914 0.066 0.000 2.483 56 V HA 0.208 4.328 4.120 -0.000 0.000 0.295 56 V C -0.240 175.896 176.094 0.069 0.000 1.035 56 V CA -0.606 61.720 62.300 0.044 0.000 0.896 56 V CB 1.379 33.215 31.823 0.022 0.000 0.986 56 V HN 0.353 nan 8.190 nan 0.000 0.447 57 I N 5.094 125.713 120.570 0.082 0.000 2.382 57 I HA 0.465 4.635 4.170 -0.000 0.000 0.286 57 I C -0.039 176.132 176.117 0.090 0.000 1.002 57 I CA -0.245 61.120 61.300 0.107 0.000 1.135 57 I CB 1.625 39.699 38.000 0.124 0.000 1.288 57 I HN 0.256 nan 8.210 nan 0.000 0.448 58 V N 6.726 126.681 119.914 0.069 0.000 2.716 58 V HA 0.545 4.665 4.120 -0.000 0.000 0.304 58 V C -0.046 176.051 176.094 0.004 0.000 1.053 58 V CA -0.786 61.532 62.300 0.031 0.000 0.984 58 V CB 1.699 33.537 31.823 0.024 0.000 1.021 58 V HN 0.469 nan 8.190 nan 0.000 0.467 59 L N 2.245 123.443 121.223 -0.041 0.000 2.372 59 L HA 0.544 4.884 4.340 -0.000 0.000 0.273 59 L C 0.761 177.579 176.870 -0.088 0.000 0.989 59 L CA -0.372 54.416 54.840 -0.087 0.000 0.841 59 L CB 1.387 43.338 42.059 -0.180 0.000 1.225 59 L HN 0.584 nan 8.230 nan 0.000 0.414 60 E N 3.467 123.621 120.200 -0.078 0.000 2.150 60 E HA -0.008 4.342 4.350 -0.000 0.000 0.193 60 E C 0.266 176.806 176.600 -0.100 0.000 0.985 60 E CA 0.426 56.781 56.400 -0.075 0.000 0.814 60 E CB -0.055 29.605 29.700 -0.068 0.000 0.752 60 E HN 0.502 nan 8.360 nan 0.000 0.466 61 L N -2.662 118.468 121.223 -0.156 0.000 5.766 61 L HA -0.272 4.068 4.340 -0.000 0.000 0.272 61 L C -2.154 174.592 176.870 -0.208 0.000 1.146 61 L CA 0.041 54.761 54.840 -0.200 0.000 1.320 61 L CB -1.231 40.769 42.059 -0.097 0.000 2.115 61 L HN -0.014 nan 8.230 nan 0.000 0.874 62 P HA 0.043 nan 4.420 nan 0.000 0.252 62 P C 0.680 177.941 177.300 -0.064 0.000 1.211 62 P CA 0.478 63.488 63.100 -0.150 0.000 0.824 62 P CB 0.159 31.770 31.700 -0.148 0.000 1.077 63 D N -0.359 120.032 120.400 -0.014 0.000 2.348 63 D HA -0.048 4.592 4.640 -0.000 0.000 0.216 63 D C 1.674 177.959 176.300 -0.025 0.000 0.970 63 D CA 1.461 55.450 54.000 -0.018 0.000 0.889 63 D CB -0.096 40.727 40.800 0.037 0.000 0.912 63 D HN 0.142 nan 8.370 nan 0.000 0.524 64 G N 0.472 109.251 108.800 -0.034 0.000 2.358 64 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.224 64 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.224 64 G C 0.290 175.174 174.900 -0.026 0.000 1.073 64 G CA 0.089 45.169 45.100 -0.035 0.000 0.635 64 G HN 0.450 nan 8.290 nan 0.000 0.509 65 Q N 1.800 121.594 119.800 -0.011 0.000 2.264 65 Q HA 0.370 4.710 4.340 -0.000 0.000 0.296 65 Q C 0.198 176.186 176.000 -0.020 0.000 1.103 65 Q CA 0.690 56.490 55.803 -0.004 0.000 0.967 65 Q CB 0.305 29.056 28.738 0.022 0.000 1.090 65 Q HN 0.600 nan 8.270 nan 0.000 0.379 66 S N 3.310 118.997 115.700 -0.022 0.000 3.170 66 S HA 0.282 4.752 4.470 -0.000 0.000 0.257 66 S C -0.202 174.384 174.600 -0.024 0.000 1.284 66 S CA -0.859 57.324 58.200 -0.028 0.000 0.973 66 S CB 0.017 63.206 63.200 -0.020 0.000 1.330 66 S HN 0.296 nan 8.310 nan 0.000 0.493 67 L N 4.015 125.216 121.223 -0.037 0.000 2.453 67 L HA 0.355 4.695 4.340 -0.000 0.000 0.272 67 L C -1.939 174.916 176.870 -0.025 0.000 1.182 67 L CA -1.604 53.214 54.840 -0.036 0.000 0.858 67 L CB -0.621 41.403 42.059 -0.058 0.000 1.120 67 L HN 0.351 nan 8.230 nan 0.000 0.474 68 P HA 0.374 nan 4.420 nan 0.000 0.297 68 P C -0.932 176.362 177.300 -0.009 0.000 1.331 68 P CA -0.302 62.792 63.100 -0.009 0.000 0.803 68 P CB 1.533 33.221 31.700 -0.020 0.000 0.929 69 T N 1.158 115.736 114.554 0.040 0.000 2.731 69 T HA 0.813 5.163 4.350 -0.000 0.000 0.300 69 T C -0.577 174.172 174.700 0.082 0.000 1.283 69 T CA -0.854 61.290 62.100 0.073 0.000 1.005 69 T CB 1.104 70.093 68.868 0.200 0.000 1.420 69 T HN 0.376 nan 8.240 nan 0.000 0.503 70 L N -1.336 119.926 121.223 0.065 0.000 2.518 70 L HA 0.838 5.178 4.340 -0.000 0.000 0.257 70 L C -0.765 176.046 176.870 -0.098 0.000 0.980 70 L CA -1.709 53.132 54.840 0.002 0.000 0.837 70 L CB 1.703 43.767 42.059 0.009 0.000 1.410 70 L HN 0.539 nan 8.230 nan 0.000 0.410 71 V N 1.830 121.644 119.914 -0.167 0.000 2.529 71 V HA 0.202 4.322 4.120 -0.000 0.000 0.292 71 V C 1.006 176.985 176.094 -0.191 0.000 1.028 71 V CA -0.126 62.011 62.300 -0.272 0.000 1.074 71 V CB 0.573 32.329 31.823 -0.112 0.000 0.958 71 V HN 0.787 nan 8.190 nan 0.000 0.481 72 R N 2.422 122.783 120.500 -0.232 0.000 2.087 72 R HA 0.199 4.539 4.340 -0.000 0.000 0.213 72 R C 0.675 176.902 176.300 -0.122 0.000 1.137 72 R CA 0.647 56.661 56.100 -0.144 0.000 1.022 72 R CB 0.233 30.460 30.300 -0.122 0.000 0.920 72 R HN 0.841 nan 8.270 nan 0.000 0.451 73 Q N 0.510 120.228 119.800 -0.136 0.000 2.406 73 Q HA 0.232 4.572 4.340 -0.000 0.000 0.244 73 Q C -1.825 174.102 176.000 -0.122 0.000 0.884 73 Q CA -0.200 55.541 55.803 -0.103 0.000 0.813 73 Q CB 2.082 30.778 28.738 -0.070 0.000 1.368 73 Q HN -0.118 nan 8.270 nan 0.000 0.439 74 V N 4.511 124.386 119.914 -0.064 0.000 2.284 74 V HA 0.203 4.323 4.120 -0.000 0.000 0.260 74 V C 0.247 176.329 176.094 -0.020 0.000 1.084 74 V CA -0.600 61.677 62.300 -0.038 0.000 0.894 74 V CB 0.642 32.519 31.823 0.089 0.000 1.119 74 V HN 0.737 nan 8.190 nan 0.000 0.484 75 N N 4.771 123.443 118.700 -0.047 0.000 2.399 75 N HA 0.045 4.785 4.740 -0.000 0.000 0.284 75 N C 1.149 176.664 175.510 0.008 0.000 1.283 75 N CA 0.061 53.103 53.050 -0.013 0.000 0.972 75 N CB 0.823 39.311 38.487 0.002 0.000 1.328 75 N HN 0.608 nan 8.380 nan 0.000 0.486 76 L N 1.702 122.938 121.223 0.021 0.000 1.934 76 L HA -0.259 4.081 4.340 -0.000 0.000 0.227 76 L C 1.368 178.251 176.870 0.021 0.000 1.084 76 L CA 2.196 57.057 54.840 0.035 0.000 0.790 76 L CB 0.048 42.135 42.059 0.047 0.000 0.896 76 L HN 0.568 nan 8.230 nan 0.000 0.437 77 D N -5.593 114.819 120.400 0.019 0.000 1.520 77 D HA -0.063 4.577 4.640 -0.000 0.000 0.776 77 D C 0.921 177.228 176.300 0.012 0.000 0.570 77 D CA 0.222 54.230 54.000 0.013 0.000 1.290 77 D CB 0.350 41.157 40.800 0.012 0.000 1.181 77 D HN 0.066 nan 8.370 nan 0.000 0.425 78 K N -0.746 119.662 120.400 0.013 0.000 3.615 78 K HA -0.141 4.179 4.320 -0.000 0.000 0.269 78 K C 0.192 176.798 176.600 0.010 0.000 1.107 78 K CA 1.751 58.044 56.287 0.010 0.000 1.059 78 K CB -0.801 31.704 32.500 0.008 0.000 1.317 78 K HN 0.568 nan 8.250 nan 0.000 0.494 79 R N -0.122 120.384 120.500 0.010 0.000 3.145 79 R HA 0.452 4.793 4.340 -0.000 0.000 0.253 79 R C -0.508 175.799 176.300 0.011 0.000 1.289 79 R CA -1.195 54.911 56.100 0.009 0.000 1.030 79 R CB 0.064 30.368 30.300 0.006 0.000 1.387 79 R HN -0.217 nan 8.270 nan 0.000 0.466 80 R N 3.151 123.657 120.500 0.010 0.000 4.610 80 R HA -0.160 4.180 4.340 -0.000 0.000 0.124 80 R C -0.107 176.201 176.300 0.015 0.000 0.235 80 R CA 0.689 56.795 56.100 0.011 0.000 0.854 80 R CB -1.245 29.059 30.300 0.007 0.000 1.052 80 R HN 0.522 nan 8.270 nan 0.000 0.286 81 R N 1.819 122.332 120.500 0.021 0.000 2.523 81 R HA 0.023 4.363 4.340 -0.000 0.000 0.281 81 R C 0.175 176.494 176.300 0.032 0.000 0.969 81 R CA 0.415 56.532 56.100 0.029 0.000 1.093 81 R CB 0.717 31.039 30.300 0.036 0.000 0.917 81 R HN 0.616 nan 8.270 nan 0.000 0.408 82 R N 3.679 124.200 120.500 0.034 0.000 4.298 82 R HA 0.096 4.436 4.340 -0.000 0.000 0.306 82 R C -2.970 173.338 176.300 0.012 0.000 0.944 82 R CA -1.179 54.940 56.100 0.030 0.000 1.258 82 R CB 0.967 31.274 30.300 0.013 0.000 1.313 82 R HN 0.565 nan 8.270 nan 0.000 0.502 83 P HA -0.159 nan 4.420 nan 0.000 0.263 83 P C -0.239 177.008 177.300 -0.089 0.000 1.145 83 P CA 0.701 63.777 63.100 -0.041 0.000 0.755 83 P CB 0.644 32.268 31.700 -0.128 0.000 0.746 84 E N 1.986 122.150 120.200 -0.061 0.000 2.275 84 E HA 0.027 4.377 4.350 -0.000 0.000 0.239 84 E C 0.300 176.891 176.600 -0.016 0.000 0.897 84 E CA -0.152 56.229 56.400 -0.032 0.000 1.044 84 E CB 0.164 29.873 29.700 0.015 0.000 1.416 84 E HN 0.601 nan 8.360 nan 0.000 0.513 85 H N -0.426 118.589 119.070 -0.091 0.000 2.595 85 H HA 0.482 5.038 4.556 -0.000 0.000 0.346 85 H C -0.671 174.606 175.328 -0.086 0.000 1.181 85 H CA -1.074 54.931 56.048 -0.071 0.000 1.242 85 H CB 1.429 31.180 29.762 -0.018 0.000 1.652 85 H HN 0.008 nan 8.280 nan 0.000 0.548 86 V N 1.277 121.354 119.914 0.272 0.000 3.184 86 V HA 0.367 4.487 4.120 -0.000 0.000 0.308 86 V C -1.099 174.912 176.094 -0.138 0.000 1.243 86 V CA -0.779 61.515 62.300 -0.010 0.000 1.058 86 V CB 2.020 33.935 31.823 0.153 0.000 1.183 86 V HN 0.877 nan 8.190 nan 0.000 0.471 87 D N -0.323 119.935 120.400 -0.236 0.000 2.871 87 D HA 0.573 5.213 4.640 -0.000 0.000 0.209 87 D C -1.738 174.233 176.300 -0.549 0.000 1.292 87 D CA -0.021 53.830 54.000 -0.249 0.000 0.869 87 D CB 1.554 42.236 40.800 -0.197 0.000 1.663 87 D HN 0.294 nan 8.370 nan 0.000 0.557 88 F N 1.924 121.619 119.950 -0.425 0.000 2.460 88 F HA 0.405 4.932 4.527 -0.000 0.000 0.341 88 F C -0.568 175.019 175.800 -0.355 0.000 1.130 88 F CA -0.967 56.853 58.000 -0.301 0.000 0.962 88 F CB 1.125 40.029 39.000 -0.159 0.000 1.171 88 F HN 0.255 nan 8.300 nan 0.000 0.436 89 F N 4.503 124.308 119.950 -0.241 0.000 2.390 89 F HA 0.556 5.083 4.527 -0.000 0.000 0.361 89 F C -0.318 175.467 175.800 -0.025 0.000 1.124 89 F CA -0.910 57.008 58.000 -0.137 0.000 1.149 89 F CB 0.532 39.495 39.000 -0.061 0.000 1.160 89 F HN 0.100 nan 8.300 nan 0.000 0.501 90 V N 7.594 127.341 119.914 -0.279 0.000 2.470 90 V HA 0.035 4.155 4.120 -0.000 0.000 0.276 90 V C 0.437 176.226 176.094 -0.509 0.000 1.040 90 V CA -0.630 61.494 62.300 -0.293 0.000 1.008 90 V CB 0.764 32.501 31.823 -0.144 0.000 0.990 90 V HN 0.567 nan 8.190 nan 0.000 0.477 91 L N 5.238 126.262 121.223 -0.330 0.000 2.513 91 L HA 0.225 4.565 4.340 -0.000 0.000 0.272 91 L C 0.546 177.297 176.870 -0.198 0.000 1.187 91 L CA 0.546 55.218 54.840 -0.279 0.000 0.895 91 L CB -0.186 41.792 42.059 -0.135 0.000 1.147 91 L HN 0.672 nan 8.230 nan 0.000 0.483 92 S N 0.630 116.214 115.700 -0.194 0.000 2.689 92 S HA 0.221 4.691 4.470 -0.000 0.000 0.306 92 S C -0.076 174.502 174.600 -0.036 0.000 1.104 92 S CA -0.886 57.263 58.200 -0.085 0.000 0.973 92 S CB 1.686 64.829 63.200 -0.095 0.000 1.121 92 S HN 0.741 nan 8.310 nan 0.000 0.523 93 D N 0.641 121.045 120.400 0.007 0.000 2.982 93 D HA 0.045 4.685 4.640 -0.000 0.000 0.238 93 D C -0.596 175.716 176.300 0.021 0.000 1.168 93 D CA 0.009 54.016 54.000 0.012 0.000 0.947 93 D CB -0.463 40.349 40.800 0.019 0.000 1.147 93 D HN 0.513 nan 8.370 nan 0.000 0.450 94 E N 1.294 121.504 120.200 0.015 0.000 2.256 94 E HA 0.307 4.657 4.350 -0.000 0.000 0.268 94 E C -2.616 174.003 176.600 0.032 0.000 0.877 94 E CA -2.369 54.049 56.400 0.030 0.000 0.757 94 E CB 2.047 31.772 29.700 0.042 0.000 1.183 94 E HN 0.084 nan 8.360 nan 0.000 0.418 95 P HA -0.057 nan 4.420 nan 0.000 0.263 95 P C -0.595 176.738 177.300 0.055 0.000 1.195 95 P CA 0.188 63.308 63.100 0.034 0.000 0.762 95 P CB 0.819 32.535 31.700 0.026 0.000 0.799 96 V N 3.469 123.422 119.914 0.065 0.000 3.204 96 V HA 0.368 4.488 4.120 -0.000 0.000 0.316 96 V C -0.295 175.858 176.094 0.098 0.000 1.160 96 V CA -0.881 61.486 62.300 0.111 0.000 1.044 96 V CB 2.174 34.088 31.823 0.151 0.000 1.136 96 V HN 0.444 nan 8.190 nan 0.000 0.455 97 E N 2.845 123.124 120.200 0.130 0.000 2.145 97 E HA 0.615 4.965 4.350 -0.000 0.000 0.262 97 E C -0.740 175.957 176.600 0.163 0.000 0.883 97 E CA -0.159 56.309 56.400 0.113 0.000 0.748 97 E CB 1.523 31.280 29.700 0.094 0.000 1.140 97 E HN 0.629 nan 8.360 nan 0.000 0.417 98 M N 0.309 120.007 119.600 0.163 0.000 2.575 98 M HA 0.499 4.979 4.480 -0.000 0.000 0.284 98 M C -1.589 174.880 176.300 0.281 0.000 1.253 98 M CA -0.816 54.613 55.300 0.216 0.000 0.861 98 M CB 1.725 34.400 32.600 0.126 0.000 1.733 98 M HN 0.244 nan 8.290 nan 0.000 0.462 99 Y N 1.063 121.353 120.300 -0.016 0.000 2.327 99 Y HA 0.616 5.166 4.550 -0.000 0.000 0.336 99 Y C -0.255 175.648 175.900 0.006 0.000 1.035 99 Y CA -1.253 56.839 58.100 -0.014 0.000 1.165 99 Y CB 1.628 40.075 38.460 -0.022 0.000 1.181 99 Y HN 0.430 nan 8.280 nan 0.000 0.494 100 V N 5.911 125.887 119.914 0.104 0.000 2.612 100 V HA 0.299 4.419 4.120 -0.000 0.000 0.301 100 V C -1.931 174.194 176.094 0.053 0.000 1.046 100 V CA -2.217 60.125 62.300 0.069 0.000 0.946 100 V CB 1.439 33.257 31.823 -0.009 0.000 1.003 100 V HN 0.611 nan 8.190 nan 0.000 0.459 101 P HA 0.311 nan 4.420 nan 0.000 0.273 101 P C -1.231 176.000 177.300 -0.115 0.000 1.250 101 P CA -0.148 62.847 63.100 -0.175 0.000 0.793 101 P CB 1.133 32.538 31.700 -0.491 0.000 1.011 102 L N -0.071 121.046 121.223 -0.177 0.000 2.393 102 L HA 0.591 4.931 4.340 -0.000 0.000 0.260 102 L C 0.449 177.136 176.870 -0.306 0.000 1.002 102 L CA -0.953 53.784 54.840 -0.172 0.000 0.818 102 L CB 2.709 44.663 42.059 -0.175 0.000 1.369 102 L HN 0.385 nan 8.230 nan 0.000 0.412 103 R N 1.789 122.159 120.500 -0.216 0.000 2.412 103 R HA 0.364 4.704 4.340 -0.000 0.000 0.304 103 R C -1.592 174.608 176.300 -0.167 0.000 1.066 103 R CA -0.598 55.336 56.100 -0.276 0.000 0.923 103 R CB 0.673 30.905 30.300 -0.113 0.000 1.156 103 R HN 0.347 nan 8.270 nan 0.000 0.513 104 F N 3.581 123.525 119.950 -0.010 0.000 2.495 104 F HA 0.061 4.588 4.527 -0.000 0.000 0.370 104 F C 0.682 176.475 175.800 -0.011 0.000 1.117 104 F CA -0.239 57.757 58.000 -0.007 0.000 1.060 104 F CB 0.350 39.345 39.000 -0.009 0.000 1.065 104 F HN 0.091 nan 8.300 nan 0.000 0.571 105 V N 4.569 124.570 119.914 0.145 0.000 2.328 105 V HA 0.896 5.016 4.120 -0.000 0.000 0.278 105 V C 0.091 176.227 176.094 0.070 0.000 1.021 105 V CA 0.686 63.036 62.300 0.082 0.000 0.838 105 V CB 0.554 32.409 31.823 0.053 0.000 0.999 105 V HN 1.013 nan 8.190 nan 0.000 0.447 106 G N 4.702 113.536 108.800 0.058 0.000 2.373 106 G HA2 0.314 4.274 3.960 -0.000 0.000 0.250 106 G HA3 0.314 4.274 3.960 -0.000 0.000 0.250 106 G C -0.553 174.363 174.900 0.027 0.000 1.304 106 G CA 0.090 45.211 45.100 0.036 0.000 0.948 106 G HN 0.875 nan 8.290 nan 0.000 0.474 107 T N 2.780 117.341 114.554 0.012 0.000 3.705 107 T HA 0.553 4.903 4.350 -0.000 0.000 0.342 107 T C -2.907 171.788 174.700 -0.009 0.000 1.043 107 T CA -0.284 61.816 62.100 0.001 0.000 1.071 107 T CB 2.436 71.305 68.868 0.001 0.000 1.124 107 T HN 0.670 nan 8.240 nan 0.000 0.467 108 P HA 0.058 nan 4.420 nan 0.000 0.264 108 P C 0.623 177.911 177.300 -0.020 0.000 1.173 108 P CA -0.045 63.039 63.100 -0.028 0.000 0.761 108 P CB 0.558 32.233 31.700 -0.041 0.000 0.794 109 A N 3.108 125.917 122.820 -0.019 0.000 2.248 109 A HA 0.118 4.438 4.320 -0.000 0.000 0.210 109 A C 1.448 179.023 177.584 -0.015 0.000 1.174 109 A CA 1.017 53.045 52.037 -0.014 0.000 0.750 109 A CB -0.801 18.191 19.000 -0.014 0.000 0.780 109 A HN 0.670 nan 8.150 nan 0.000 0.478 110 G N -0.904 107.884 108.800 -0.020 0.000 3.428 110 G HA2 0.469 4.428 3.960 -0.000 0.000 0.344 110 G HA3 0.469 4.428 3.960 -0.000 0.000 0.344 110 G C 0.109 174.997 174.900 -0.020 0.000 1.256 110 G CA 0.040 45.128 45.100 -0.020 0.000 1.209 110 G HN 0.073 nan 8.290 nan 0.000 0.470 111 V N 2.105 122.010 119.914 -0.016 0.000 3.103 111 V HA 0.124 4.244 4.120 -0.000 0.000 0.229 111 V C 2.427 178.515 176.094 -0.011 0.000 1.304 111 V CA 0.891 63.183 62.300 -0.014 0.000 1.298 111 V CB 0.190 32.006 31.823 -0.012 0.000 1.093 111 V HN 0.592 nan 8.190 nan 0.000 0.489 112 R N 0.996 121.490 120.500 -0.009 0.000 2.193 112 R HA 0.236 4.576 4.340 -0.000 0.000 0.213 112 R C 1.293 177.588 176.300 -0.008 0.000 1.055 112 R CA 1.325 57.421 56.100 -0.008 0.000 0.995 112 R CB 0.032 30.328 30.300 -0.006 0.000 0.893 112 R HN 0.474 nan 8.270 nan 0.000 0.459 113 A N 0.438 123.252 122.820 -0.009 0.000 3.658 113 A HA 0.535 4.855 4.320 -0.000 0.000 0.188 113 A C 0.295 177.873 177.584 -0.010 0.000 1.601 113 A CA -0.094 51.938 52.037 -0.009 0.000 1.765 113 A CB -0.574 18.421 19.000 -0.009 0.000 1.546 113 A HN 0.308 nan 8.150 nan 0.000 0.555 114 G N -0.618 108.175 108.800 -0.011 0.000 2.475 114 G HA2 0.514 4.474 3.960 -0.000 0.000 0.322 114 G HA3 0.514 4.474 3.960 -0.000 0.000 0.322 114 G C -0.118 174.772 174.900 -0.017 0.000 1.044 114 G CA 0.304 45.396 45.100 -0.013 0.000 1.047 114 G HN 1.486 nan 8.290 nan 0.000 0.436 115 G N 0.536 109.324 108.800 -0.019 0.000 2.167 115 G HA2 0.393 4.353 3.960 -0.000 0.000 0.300 115 G HA3 0.393 4.353 3.960 -0.000 0.000 0.300 115 G C -1.054 173.827 174.900 -0.031 0.000 1.842 115 G CA -0.345 44.739 45.100 -0.027 0.000 1.035 115 G HN 0.699 nan 8.290 nan 0.000 0.489 116 V N 3.892 123.785 119.914 -0.035 0.000 2.235 116 V HA 0.239 4.359 4.120 -0.000 0.000 0.266 116 V C 0.514 176.573 176.094 -0.057 0.000 1.055 116 V CA -0.747 61.530 62.300 -0.039 0.000 0.844 116 V CB 0.941 32.747 31.823 -0.028 0.000 1.097 116 V HN 0.740 nan 8.190 nan 0.000 0.453 117 L N 3.860 125.035 121.223 -0.081 0.000 2.737 117 L HA 0.041 4.381 4.340 -0.000 0.000 0.275 117 L C 0.448 177.230 176.870 -0.147 0.000 1.179 117 L CA 1.228 55.989 54.840 -0.132 0.000 0.970 117 L CB 0.158 42.108 42.059 -0.181 0.000 1.268 117 L HN 0.739 nan 8.230 nan 0.000 0.485 118 Q N 3.996 123.720 119.800 -0.128 0.000 2.230 118 Q HA 0.222 4.562 4.340 -0.000 0.000 0.248 118 Q C -0.322 175.591 176.000 -0.145 0.000 0.915 118 Q CA -0.757 54.987 55.803 -0.098 0.000 0.900 118 Q CB 1.096 29.806 28.738 -0.046 0.000 1.229 118 Q HN 0.684 nan 8.270 nan 0.000 0.439 119 E N 6.139 126.294 120.200 -0.076 0.000 2.201 119 E HA 0.045 4.395 4.350 -0.000 0.000 0.272 119 E C 0.768 177.433 176.600 0.108 0.000 1.228 119 E CA -0.206 56.194 56.400 -0.001 0.000 1.305 119 E CB -0.031 29.773 29.700 0.173 0.000 1.381 119 E HN 0.633 nan 8.360 nan 0.000 0.475 120 I N 0.937 121.554 120.570 0.079 0.000 2.109 120 I HA -0.293 3.877 4.170 -0.000 0.000 0.233 120 I C 1.014 177.259 176.117 0.213 0.000 1.005 120 I CA 1.826 63.193 61.300 0.113 0.000 1.294 120 I CB -0.855 37.206 38.000 0.103 0.000 1.005 120 I HN 0.573 nan 8.210 nan 0.000 0.392 121 H N 0.765 119.905 119.070 0.116 0.000 3.013 121 H HA 0.321 4.877 4.556 -0.000 0.000 0.326 121 H C 0.121 175.554 175.328 0.176 0.000 0.973 121 H CA -0.649 55.476 56.048 0.128 0.000 1.369 121 H CB 0.803 30.626 29.762 0.102 0.000 1.598 121 H HN 0.206 nan 8.280 nan 0.000 0.518 122 R N 3.036 123.624 120.500 0.146 0.000 3.039 122 R HA 0.314 4.654 4.340 -0.000 0.000 0.336 122 R C -1.233 175.013 176.300 -0.089 0.000 1.258 122 R CA -0.437 55.701 56.100 0.062 0.000 1.125 122 R CB 0.111 30.498 30.300 0.144 0.000 1.427 122 R HN 0.327 nan 8.270 nan 0.000 0.588 123 D N 1.209 121.469 120.400 -0.234 0.000 2.655 123 D HA 0.435 5.075 4.640 -0.000 0.000 0.229 123 D C -1.220 174.929 176.300 -0.251 0.000 1.229 123 D CA -0.635 53.284 54.000 -0.136 0.000 0.807 123 D CB 2.291 43.120 40.800 0.049 0.000 1.514 123 D HN 0.369 nan 8.370 nan 0.000 0.444 124 I N -0.299 120.175 120.570 -0.160 0.000 2.534 124 I HA 0.522 4.692 4.170 -0.000 0.000 0.288 124 I C -1.207 174.607 176.117 -0.505 0.000 1.077 124 I CA -1.368 59.754 61.300 -0.296 0.000 1.051 124 I CB 1.668 39.562 38.000 -0.177 0.000 1.234 124 I HN 0.245 nan 8.210 nan 0.000 0.425 125 L N 8.324 129.055 121.223 -0.819 0.000 2.462 125 L HA 0.585 4.925 4.340 -0.000 0.000 0.272 125 L C -0.255 176.410 176.870 -0.341 0.000 1.166 125 L CA 0.349 54.665 54.840 -0.872 0.000 0.880 125 L CB 0.853 42.482 42.059 -0.716 0.000 1.142 125 L HN 0.634 nan 8.230 nan 0.000 0.473 126 V N 2.753 122.545 119.914 -0.203 0.000 3.007 126 V HA 0.807 4.927 4.120 -0.000 0.000 0.311 126 V C -0.918 175.153 176.094 -0.037 0.000 1.120 126 V CA -0.833 61.410 62.300 -0.095 0.000 0.980 126 V CB 1.825 33.606 31.823 -0.070 0.000 1.033 126 V HN 0.984 nan 8.190 nan 0.000 0.429 127 K N 2.614 123.000 120.400 -0.024 0.000 2.397 127 K HA 0.943 5.263 4.320 -0.000 0.000 0.253 127 K C -1.203 175.398 176.600 0.001 0.000 0.932 127 K CA -0.880 55.407 56.287 0.000 0.000 0.795 127 K CB 2.377 34.878 32.500 0.002 0.000 1.159 127 K HN 1.780 nan 8.250 nan 0.000 0.424 128 V N 1.145 121.066 119.914 0.012 0.000 2.499 128 V HA 0.013 4.133 4.120 -0.000 0.000 0.294 128 V C -1.161 174.940 176.094 0.011 0.000 1.815 128 V CA -0.140 62.164 62.300 0.008 0.000 0.811 128 V CB 0.985 32.806 31.823 -0.002 0.000 1.306 128 V HN 1.268 nan 8.190 nan 0.000 0.335 129 S N 4.183 119.888 115.700 0.008 0.000 2.691 129 S HA 0.007 4.477 4.470 -0.000 0.000 0.320 129 S C -1.863 172.739 174.600 0.002 0.000 1.241 129 S CA 0.862 59.066 58.200 0.006 0.000 1.028 129 S CB 0.249 63.450 63.200 0.001 0.000 0.726 129 S HN 0.806 nan 8.310 nan 0.000 0.488 130 P HA 0.089 nan 4.420 nan 0.000 0.247 130 P C 0.755 178.050 177.300 -0.009 0.000 1.225 130 P CA 0.407 63.504 63.100 -0.005 0.000 0.768 130 P CB 0.090 31.781 31.700 -0.015 0.000 1.020 131 R N -1.881 118.614 120.500 -0.009 0.000 2.123 131 R HA 0.113 4.453 4.340 -0.000 0.000 0.209 131 R C 0.952 177.241 176.300 -0.017 0.000 1.078 131 R CA 0.286 56.379 56.100 -0.012 0.000 1.028 131 R CB -0.412 29.882 30.300 -0.010 0.000 0.939 131 R HN -0.014 nan 8.270 nan 0.000 0.463 132 N N 1.870 120.560 118.700 -0.016 0.000 2.663 132 N HA 0.074 4.814 4.740 -0.000 0.000 0.250 132 N C -0.920 174.575 175.510 -0.024 0.000 1.129 132 N CA 0.226 53.262 53.050 -0.023 0.000 0.995 132 N CB 0.534 39.008 38.487 -0.021 0.000 1.324 132 N HN 0.099 nan 8.380 nan 0.000 0.512 133 I N 3.497 124.050 120.570 -0.029 0.000 2.934 133 I HA 0.323 4.493 4.170 -0.000 0.000 0.312 133 I C -2.077 174.015 176.117 -0.042 0.000 1.342 133 I CA -1.972 59.313 61.300 -0.024 0.000 0.946 133 I CB -0.347 37.645 38.000 -0.013 0.000 2.034 133 I HN 0.057 nan 8.210 nan 0.000 0.604 134 P HA 0.213 nan 4.420 nan 0.000 0.270 134 P C 0.353 177.588 177.300 -0.108 0.000 1.223 134 P CA 0.155 63.187 63.100 -0.112 0.000 0.785 134 P CB 1.418 33.045 31.700 -0.122 0.000 0.923 135 E N 0.350 120.437 120.200 -0.190 0.000 3.158 135 E HA 0.343 4.693 4.350 -0.000 0.000 0.260 135 E C -0.265 176.209 176.600 -0.211 0.000 0.630 135 E CA -0.647 55.681 56.400 -0.121 0.000 1.795 135 E CB -0.266 29.429 29.700 -0.008 0.000 1.938 135 E HN 0.435 nan 8.360 nan 0.000 0.442 136 F N 1.144 121.048 119.950 -0.076 0.000 2.604 136 F HA 0.034 4.561 4.527 -0.000 0.000 0.390 136 F C -0.159 175.588 175.800 -0.089 0.000 1.053 136 F CA -0.331 57.598 58.000 -0.119 0.000 1.256 136 F CB -0.170 38.751 39.000 -0.131 0.000 0.996 136 F HN -0.003 nan 8.300 nan 0.000 0.564 137 I N 2.787 123.368 120.570 0.018 0.000 2.607 137 I HA 0.330 4.500 4.170 -0.000 0.000 0.305 137 I C -0.004 176.141 176.117 0.046 0.000 0.995 137 I CA -1.062 60.227 61.300 -0.019 0.000 1.148 137 I CB 1.727 39.701 38.000 -0.043 0.000 1.323 137 I HN 0.730 nan 8.210 nan 0.000 0.461 138 E N 2.695 122.920 120.200 0.041 0.000 2.204 138 E HA 0.603 4.953 4.350 -0.000 0.000 0.276 138 E C -0.817 175.808 176.600 0.041 0.000 0.974 138 E CA -0.551 55.882 56.400 0.056 0.000 0.815 138 E CB 2.423 32.163 29.700 0.065 0.000 1.119 138 E HN 0.267 nan 8.360 nan 0.000 0.393 139 V N 0.911 120.859 119.914 0.057 0.000 3.221 139 V HA 0.429 4.549 4.120 -0.000 0.000 0.305 139 V C -0.758 175.372 176.094 0.059 0.000 1.263 139 V CA -0.824 61.514 62.300 0.063 0.000 1.048 139 V CB 1.960 33.847 31.823 0.107 0.000 1.203 139 V HN 0.887 nan 8.190 nan 0.000 0.476 140 D N -1.561 118.869 120.400 0.051 0.000 2.570 140 D HA 0.619 5.259 4.640 -0.000 0.000 0.244 140 D C -1.015 175.302 176.300 0.028 0.000 1.178 140 D CA -0.611 53.411 54.000 0.036 0.000 0.881 140 D CB 2.150 42.961 40.800 0.018 0.000 1.453 140 D HN 0.230 nan 8.370 nan 0.000 0.447 141 V N 0.662 120.587 119.914 0.019 0.000 2.965 141 V HA 0.208 4.328 4.120 -0.000 0.000 0.403 141 V C 0.450 176.544 176.094 0.000 0.000 1.393 141 V CA -0.000 62.303 62.300 0.005 0.000 1.554 141 V CB 0.258 32.084 31.823 0.006 0.000 1.360 141 V HN 0.741 nan 8.190 nan 0.000 0.657 142 S N -0.725 114.975 115.700 -0.001 0.000 2.582 142 S HA 0.447 4.917 4.470 -0.000 0.000 0.234 142 S C 1.049 175.644 174.600 -0.007 0.000 0.961 142 S CA 0.433 58.632 58.200 -0.002 0.000 0.953 142 S CB 0.802 64.002 63.200 0.000 0.000 0.800 142 S HN 0.855 nan 8.310 nan 0.000 0.471 143 G N 1.154 109.947 108.800 -0.011 0.000 5.580 143 G HA2 0.337 4.297 3.960 -0.000 0.000 0.197 143 G HA3 0.337 4.297 3.960 -0.000 0.000 0.197 143 G C -0.770 174.117 174.900 -0.021 0.000 0.741 143 G CA -0.361 44.730 45.100 -0.015 0.000 0.692 143 G HN 0.262 nan 8.290 nan 0.000 0.300 144 L N 1.078 122.288 121.223 -0.021 0.000 2.325 144 L HA 0.774 5.114 4.340 -0.000 0.000 0.281 144 L C -0.126 176.729 176.870 -0.025 0.000 1.004 144 L CA -0.612 54.211 54.840 -0.027 0.000 0.823 144 L CB 1.335 43.374 42.059 -0.033 0.000 1.236 144 L HN 0.290 nan 8.230 nan 0.000 0.415 145 E N 1.667 121.853 120.200 -0.024 0.000 2.475 145 E HA 0.453 4.803 4.350 -0.000 0.000 0.221 145 E C 1.191 177.779 176.600 -0.020 0.000 0.793 145 E CA -0.474 55.914 56.400 -0.020 0.000 0.922 145 E CB 0.811 30.502 29.700 -0.016 0.000 1.778 145 E HN 0.399 nan 8.360 nan 0.000 0.392 146 I N -0.697 119.863 120.570 -0.016 0.000 2.118 146 I HA 0.025 4.195 4.170 -0.000 0.000 0.241 146 I C 1.473 177.583 176.117 -0.012 0.000 1.070 146 I CA 1.461 62.752 61.300 -0.014 0.000 1.327 146 I CB -1.341 36.652 38.000 -0.011 0.000 1.034 146 I HN 0.309 nan 8.210 nan 0.000 0.405 147 G N 1.705 110.499 108.800 -0.010 0.000 2.608 147 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.291 147 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.291 147 G C -0.617 174.279 174.900 -0.007 0.000 1.306 147 G CA 0.328 45.424 45.100 -0.007 0.000 1.085 147 G HN 0.753 nan 8.290 nan 0.000 0.619 148 D N -1.384 119.015 120.400 -0.001 0.000 2.622 148 D HA 0.218 4.858 4.640 -0.000 0.000 0.227 148 D C 0.045 176.336 176.300 -0.014 0.000 1.159 148 D CA 0.471 54.473 54.000 0.004 0.000 0.865 148 D CB 0.207 41.012 40.800 0.009 0.000 1.207 148 D HN 0.235 nan 8.370 nan 0.000 0.492 149 S N 0.283 115.980 115.700 -0.005 0.000 2.568 149 S HA 0.498 4.968 4.470 -0.000 0.000 0.302 149 S C 0.259 174.788 174.600 -0.119 0.000 1.082 149 S CA -1.187 56.994 58.200 -0.032 0.000 1.009 149 S CB 1.081 64.283 63.200 0.003 0.000 1.069 149 S HN 0.616 nan 8.310 nan 0.000 0.500 150 L N 1.217 122.343 121.223 -0.163 0.000 2.444 150 L HA 0.630 4.970 4.340 -0.000 0.000 0.251 150 L C 0.331 177.031 176.870 -0.284 0.000 1.247 150 L CA -0.033 54.619 54.840 -0.313 0.000 0.825 150 L CB -0.157 41.817 42.059 -0.142 0.000 1.129 150 L HN 1.077 nan 8.230 nan 0.000 0.527 151 H N -1.455 117.632 119.070 0.028 0.000 3.269 151 H HA 0.467 5.023 4.556 -0.000 0.000 0.233 151 H C 0.197 175.539 175.328 0.025 0.000 1.606 151 H CA -0.303 55.766 56.048 0.034 0.000 1.329 151 H CB -1.246 28.536 29.762 0.034 0.000 1.803 151 H HN 1.232 nan 8.280 nan 0.000 0.841 152 A N -0.141 122.968 122.820 0.481 0.000 5.900 152 A HA -0.243 4.077 4.320 -0.000 0.000 0.602 152 A C 1.660 179.327 177.584 0.138 0.000 1.731 152 A CA 2.688 54.871 52.037 0.243 0.000 1.919 152 A CB -1.865 17.305 19.000 0.283 0.000 1.470 152 A HN 1.630 nan 8.150 nan 0.000 0.703 153 S N -0.024 115.730 115.700 0.091 0.000 2.840 153 S HA 0.175 4.645 4.470 -0.000 0.000 0.235 153 S C 0.092 174.719 174.600 0.045 0.000 0.968 153 S CA 0.701 58.930 58.200 0.048 0.000 1.026 153 S CB -0.994 62.223 63.200 0.029 0.000 0.788 153 S HN 0.464 nan 8.310 nan 0.000 0.487 154 D N 2.572 123.008 120.400 0.060 0.000 3.032 154 D HA 0.315 4.955 4.640 -0.000 0.000 0.241 154 D C 0.288 176.594 176.300 0.011 0.000 1.196 154 D CA 0.158 54.173 54.000 0.025 0.000 0.927 154 D CB -0.196 40.599 40.800 -0.008 0.000 1.129 154 D HN 0.637 nan 8.370 nan 0.000 0.458 155 L N -3.484 117.747 121.223 0.012 0.000 2.741 155 L HA 0.544 4.884 4.340 -0.000 0.000 0.256 155 L C -0.359 176.511 176.870 0.001 0.000 1.084 155 L CA -1.315 53.529 54.840 0.006 0.000 1.021 155 L CB 1.305 43.370 42.059 0.010 0.000 1.588 155 L HN -0.407 nan 8.230 nan 0.000 0.368 156 K N 0.469 120.867 120.400 -0.002 0.000 2.185 156 K HA 0.671 4.990 4.320 -0.000 0.000 0.271 156 K C -1.418 175.174 176.600 -0.013 0.000 1.013 156 K CA -0.457 55.825 56.287 -0.008 0.000 0.943 156 K CB 0.896 33.390 32.500 -0.010 0.000 0.998 156 K HN 0.592 nan 8.250 nan 0.000 0.468 157 L N 5.728 126.942 121.223 -0.015 0.000 2.442 157 L HA 0.348 4.688 4.340 -0.000 0.000 0.261 157 L C -2.174 174.684 176.870 -0.021 0.000 1.000 157 L CA -2.148 52.681 54.840 -0.018 0.000 0.882 157 L CB 1.461 43.512 42.059 -0.014 0.000 1.207 157 L HN 0.615 nan 8.230 nan 0.000 0.443 158 P HA 0.026 nan 4.420 nan 0.000 0.270 158 P C -2.168 175.116 177.300 -0.026 0.000 1.216 158 P CA -0.678 62.404 63.100 -0.031 0.000 0.788 158 P CB -0.010 31.664 31.700 -0.043 0.000 0.883 159 P HA 0.048 nan 4.420 nan 0.000 0.301 159 P C 0.614 177.903 177.300 -0.019 0.000 1.560 159 P CA 1.146 64.234 63.100 -0.020 0.000 0.784 159 P CB -0.591 31.097 31.700 -0.021 0.000 1.715 160 G N -2.879 105.909 108.800 -0.020 0.000 4.180 160 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.166 160 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.166 160 G C -0.271 174.618 174.900 -0.018 0.000 0.816 160 G CA -0.260 44.829 45.100 -0.017 0.000 0.880 160 G HN 0.100 nan 8.290 nan 0.000 0.399 161 V N 3.110 123.009 119.914 -0.024 0.000 2.427 161 V HA 0.343 4.463 4.120 -0.000 0.000 0.268 161 V C 1.047 177.128 176.094 -0.022 0.000 1.046 161 V CA 0.703 62.988 62.300 -0.026 0.000 0.970 161 V CB 0.906 32.708 31.823 -0.035 0.000 1.001 161 V HN 0.655 nan 8.190 nan 0.000 0.476 162 E N 5.999 126.187 120.200 -0.019 0.000 2.399 162 E HA 0.226 4.576 4.350 -0.000 0.000 0.205 162 E C 1.002 177.589 176.600 -0.021 0.000 0.906 162 E CA -0.038 56.352 56.400 -0.016 0.000 0.998 162 E CB 0.569 30.263 29.700 -0.010 0.000 1.002 162 E HN 0.632 nan 8.360 nan 0.000 0.501 163 L N -0.289 120.917 121.223 -0.028 0.000 1.757 163 L HA -0.282 4.058 4.340 -0.000 0.000 0.351 163 L C -0.909 175.940 176.870 -0.034 0.000 1.119 163 L CA 0.876 55.692 54.840 -0.040 0.000 1.232 163 L CB -0.602 41.425 42.059 -0.053 0.000 0.609 163 L HN 0.147 nan 8.230 nan 0.000 0.267 164 A N 1.249 124.041 122.820 -0.047 0.000 3.410 164 A HA 0.652 4.972 4.320 -0.000 0.000 0.276 164 A C 0.322 177.882 177.584 -0.040 0.000 0.995 164 A CA 0.061 52.077 52.037 -0.035 0.000 0.934 164 A CB 0.394 19.377 19.000 -0.028 0.000 1.191 164 A HN 0.755 nan 8.150 nan 0.000 0.511 165 V N 0.613 120.507 119.914 -0.033 0.000 2.231 165 V HA 0.005 4.125 4.120 -0.000 0.000 0.170 165 V C 1.918 178.002 176.094 -0.016 0.000 0.905 165 V CA 1.976 64.261 62.300 -0.026 0.000 1.206 165 V CB -0.228 31.589 31.823 -0.011 0.000 0.736 165 V HN 0.845 nan 8.190 nan 0.000 0.453 166 S N -1.216 114.477 115.700 -0.010 0.000 4.193 166 S HA 0.253 4.723 4.470 -0.000 0.000 0.211 166 S C -2.222 172.374 174.600 -0.007 0.000 1.162 166 S CA -0.119 58.073 58.200 -0.012 0.000 1.039 166 S CB -1.058 62.129 63.200 -0.022 0.000 1.371 166 S HN 0.636 nan 8.310 nan 0.000 0.550 167 P HA 0.783 nan 4.420 nan 0.000 0.294 167 P C -0.993 176.288 177.300 -0.032 0.000 1.294 167 P CA 0.229 63.331 63.100 0.003 0.000 0.827 167 P CB 1.832 33.553 31.700 0.035 0.000 0.992 168 E N 0.236 120.386 120.200 -0.083 0.000 2.385 168 E HA 0.007 4.357 4.350 -0.000 0.000 0.093 168 E C -0.919 175.538 176.600 -0.238 0.000 0.756 168 E CA 0.006 56.280 56.400 -0.210 0.000 1.441 168 E CB -0.825 28.800 29.700 -0.126 0.000 1.215 168 E HN 0.335 nan 8.360 nan 0.000 0.451 169 E N 0.889 121.007 120.200 -0.136 0.000 2.035 169 E HA 0.351 4.701 4.350 -0.000 0.000 0.271 169 E C -0.563 176.045 176.600 0.013 0.000 0.953 169 E CA -0.245 56.127 56.400 -0.047 0.000 0.777 169 E CB 0.602 30.330 29.700 0.046 0.000 1.104 169 E HN 0.144 nan 8.360 nan 0.000 0.408 170 T N 4.074 118.616 114.554 -0.019 0.000 2.779 170 T HA 0.016 4.366 4.350 -0.000 0.000 0.348 170 T C 1.391 176.197 174.700 0.176 0.000 1.090 170 T CA 0.989 63.166 62.100 0.128 0.000 1.111 170 T CB 0.180 69.100 68.868 0.086 0.000 1.026 170 T HN 0.638 nan 8.240 nan 0.000 0.547 171 I N -2.454 118.227 120.570 0.185 0.000 4.983 171 I HA 0.673 4.843 4.170 -0.000 0.000 0.346 171 I C 0.214 176.407 176.117 0.127 0.000 1.261 171 I CA -0.627 60.782 61.300 0.181 0.000 1.406 171 I CB 0.355 38.466 38.000 0.186 0.000 1.529 171 I HN 0.637 nan 8.210 nan 0.000 0.524 172 A N 1.144 123.999 122.820 0.058 0.000 2.581 172 A HA 0.878 5.198 4.320 -0.000 0.000 0.294 172 A C -1.397 176.166 177.584 -0.036 0.000 1.035 172 A CA 0.079 52.087 52.037 -0.047 0.000 0.684 172 A CB 0.797 19.688 19.000 -0.181 0.000 1.282 172 A HN 0.709 nan 8.150 nan 0.000 0.417 173 A N -0.222 122.562 122.820 -0.060 0.000 2.535 173 A HA 0.886 5.206 4.320 -0.000 0.000 0.296 173 A C -1.484 176.067 177.584 -0.055 0.000 1.248 173 A CA -0.355 51.658 52.037 -0.039 0.000 0.686 173 A CB 0.990 19.983 19.000 -0.011 0.000 1.315 173 A HN 1.801 nan 8.150 nan 0.000 0.460 174 V N 1.382 121.274 119.914 -0.038 0.000 2.349 174 V HA 0.538 4.658 4.120 -0.000 0.000 0.284 174 V C -0.534 175.545 176.094 -0.026 0.000 1.014 174 V CA -0.361 61.917 62.300 -0.037 0.000 0.826 174 V CB 0.924 32.728 31.823 -0.033 0.000 1.009 174 V HN 1.170 nan 8.190 nan 0.000 0.431 175 V N 4.166 124.064 119.914 -0.027 0.000 2.680 175 V HA 0.784 4.904 4.120 -0.000 0.000 0.309 175 V C -2.663 173.420 176.094 -0.018 0.000 1.052 175 V CA -2.693 59.596 62.300 -0.019 0.000 0.908 175 V CB 1.919 33.732 31.823 -0.017 0.000 1.001 175 V HN 0.593 nan 8.190 nan 0.000 0.431 176 P HA 0.314 nan 4.420 nan 0.000 0.272 176 P C -2.143 175.150 177.300 -0.012 0.000 1.254 176 P CA -0.892 62.201 63.100 -0.012 0.000 0.795 176 P CB 0.014 31.709 31.700 -0.009 0.000 1.022 177 P HA 0.086 nan 4.420 nan 0.000 0.199 177 P C -1.317 175.979 177.300 -0.007 0.000 1.059 177 P CA 1.223 64.317 63.100 -0.009 0.000 0.723 177 P CB 0.739 32.435 31.700 -0.008 0.000 0.680 178 E N 0.000 120.197 120.200 -0.005 0.000 2.725 178 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 178 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 178 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 178 E HN 0.000 nan 8.360 nan 0.000 0.440