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 3ban_1_B DATA FIRST_RESID 18 DATA SEQUENCE GSHMKMSFRW YGKKDPVTLE EIKAIPGMQG IVTAVYDVPV GQAWPLENIL DATA SEQUENCE ELKKMVEEAG LEITVIESIP VHEDIKQGKP NRDALIENYK TSIRNVGAAG DATA SEQUENCE IPVVCYNFMP VFDWTRSDLH HPLPDGSTSL AFLKSDLAGV DPVXXXXXXX DATA SEQUENCE XXXXXXXXXX XXAIIENYRQ NISEEDLWAN LEYFIKAILP TAEEAGVKMA DATA SEQUENCE IHPDDPPYGI FGLPRIITGQ EAVERFLNLY DSEHNGITMC VGSYASDPKN DATA SEQUENCE DVLAMTEYAL KRNRINFMHT RNVTAGAWGF QETAHLSQAG DIDMNAVVKL DATA SEQUENCE LVDYDWQGSL RPDHGRRIWG DQTKTPGYGL YDRALGATYF NGLYEANMRA DATA SEQUENCE AGKTPDFGIK AKTVGTKE 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 18 G C 0.000 174.941 174.900 0.068 0.000 0.946 18 G CA 0.000 45.125 45.100 0.042 0.000 0.502 19 S N -0.123 115.630 115.700 0.087 0.000 2.542 19 S HA 0.248 4.721 4.470 0.005 0.000 0.287 19 S C -0.054 174.644 174.600 0.164 0.000 1.315 19 S CA 0.410 58.690 58.200 0.132 0.000 1.037 19 S CB 0.048 63.335 63.200 0.145 0.000 0.822 19 S HN 0.811 nan 8.310 nan 0.000 0.513 20 H N 3.327 122.407 119.070 0.016 0.000 3.291 20 H HA 0.149 4.707 4.556 0.005 0.000 0.376 20 H C -1.196 174.046 175.328 -0.143 0.000 1.598 20 H CA -0.251 55.766 56.048 -0.053 0.000 1.599 20 H CB 0.097 29.802 29.762 -0.096 0.000 2.255 20 H HN 0.626 nan 8.280 nan 0.000 0.686 21 M N 4.152 123.647 119.600 -0.176 0.000 2.061 21 M HA 0.287 4.770 4.480 0.005 0.000 0.346 21 M C -0.771 175.361 176.300 -0.280 0.000 1.112 21 M CA -0.474 54.698 55.300 -0.214 0.000 1.021 21 M CB 0.283 32.682 32.600 -0.336 0.000 1.530 21 M HN 0.256 nan 8.290 nan 0.000 0.437 22 K N 5.038 125.381 120.400 -0.095 0.000 2.219 22 K HA 0.203 4.526 4.320 0.005 0.000 0.280 22 K C -0.330 176.286 176.600 0.028 0.000 1.104 22 K CA -0.493 55.773 56.287 -0.035 0.000 0.925 22 K CB 0.423 32.943 32.500 0.034 0.000 1.261 22 K HN 0.632 nan 8.250 nan 0.000 0.445 23 M N 2.282 121.890 119.600 0.013 0.000 2.274 23 M HA -0.105 4.378 4.480 0.005 0.000 0.377 23 M C -0.473 175.911 176.300 0.141 0.000 1.428 23 M CA 1.134 56.491 55.300 0.094 0.000 0.907 23 M CB -0.122 32.563 32.600 0.141 0.000 1.974 23 M HN 0.395 nan 8.290 nan 0.000 0.479 24 S N 3.933 119.748 115.700 0.191 0.000 2.599 24 S HA 0.774 5.247 4.470 0.005 0.000 0.287 24 S C -1.333 173.469 174.600 0.335 0.000 1.105 24 S CA -0.686 57.658 58.200 0.240 0.000 0.899 24 S CB 1.515 64.866 63.200 0.251 0.000 1.100 24 S HN 0.576 nan 8.310 nan 0.000 0.482 25 F N 0.934 120.952 119.950 0.114 0.000 2.576 25 F HA 0.533 5.063 4.527 0.005 0.000 0.313 25 F C 0.016 175.907 175.800 0.151 0.000 1.078 25 F CA -0.889 57.182 58.000 0.118 0.000 0.921 25 F CB 1.568 40.628 39.000 0.100 0.000 1.232 25 F HN 0.402 nan 8.300 nan 0.000 0.459 26 R N 2.859 123.297 120.500 -0.103 0.000 2.357 26 R HA 0.253 4.596 4.340 0.005 0.000 0.296 26 R C -1.949 174.409 176.300 0.096 0.000 1.052 26 R CA -0.366 55.726 56.100 -0.014 0.000 0.988 26 R CB 0.948 31.214 30.300 -0.057 0.000 1.025 26 R HN 0.701 nan 8.270 nan 0.000 0.469 27 W N 4.952 126.150 121.300 -0.168 0.000 2.968 27 W HA 0.242 4.904 4.660 0.003 0.000 0.337 27 W C -1.242 175.179 176.519 -0.163 0.000 1.060 27 W CA -0.798 56.504 57.345 -0.072 0.000 1.240 27 W CB 0.778 30.279 29.460 0.067 0.000 1.370 27 W HN 0.660 nan 8.180 nan 0.000 0.459 28 Y N 4.998 125.000 120.300 -0.497 0.000 2.529 28 Y HA 0.334 4.887 4.550 0.004 0.000 0.290 28 Y C 1.664 177.095 175.900 -0.782 0.000 1.177 28 Y CA 1.230 59.018 58.100 -0.520 0.000 1.305 28 Y CB -0.095 38.026 38.460 -0.564 0.000 1.047 28 Y HN 0.674 nan 8.280 nan 0.000 0.522 29 G N -0.073 107.723 108.800 -1.673 0.000 2.610 29 G HA2 -0.262 3.701 3.960 0.005 0.000 0.304 29 G HA3 -0.262 3.701 3.960 0.005 0.000 0.304 29 G C 0.553 174.899 174.900 -0.924 0.000 1.309 29 G CA -0.270 43.809 45.100 -1.702 0.000 0.906 29 G HN 0.153 nan 8.290 nan 0.000 0.521 30 K N -0.068 120.130 120.400 -0.337 0.000 2.137 30 K HA -0.244 4.079 4.320 0.005 0.000 0.216 30 K C 1.720 178.286 176.600 -0.056 0.000 1.052 30 K CA 2.274 58.538 56.287 -0.039 0.000 0.939 30 K CB -0.215 32.286 32.500 0.002 0.000 0.724 30 K HN 0.421 nan 8.250 nan 0.000 0.465 31 K N 1.074 121.387 120.400 -0.145 0.000 2.862 31 K HA 0.048 4.371 4.320 0.005 0.000 0.229 31 K C -0.521 175.998 176.600 -0.136 0.000 1.107 31 K CA -0.147 56.070 56.287 -0.117 0.000 1.222 31 K CB 0.214 32.628 32.500 -0.142 0.000 1.067 31 K HN 0.110 nan 8.250 nan 0.000 0.464 32 D N 0.876 121.207 120.400 -0.116 0.000 2.232 32 D HA 0.112 4.755 4.640 0.005 0.000 0.242 32 D C -1.593 174.745 176.300 0.062 0.000 1.093 32 D CA -2.339 51.627 54.000 -0.056 0.000 0.845 32 D CB 1.734 42.472 40.800 -0.103 0.000 1.124 32 D HN -0.115 nan 8.370 nan 0.000 0.467 33 P HA -0.193 nan 4.420 nan 0.000 0.218 33 P C 0.646 178.021 177.300 0.124 0.000 1.165 33 P CA 0.857 63.994 63.100 0.061 0.000 0.922 33 P CB 0.016 31.737 31.700 0.034 0.000 0.794 34 V N -0.414 119.611 119.914 0.185 0.000 2.583 34 V HA 0.393 4.516 4.120 0.005 0.000 0.287 34 V C 0.087 176.398 176.094 0.361 0.000 1.051 34 V CA -0.018 62.431 62.300 0.249 0.000 1.010 34 V CB 0.910 32.906 31.823 0.289 0.000 0.988 34 V HN 0.282 nan 8.190 nan 0.000 0.478 35 T N 3.946 118.655 114.554 0.259 0.000 2.949 35 T HA 0.492 4.845 4.350 0.005 0.000 0.287 35 T C 1.020 175.738 174.700 0.030 0.000 1.034 35 T CA -0.667 61.570 62.100 0.229 0.000 1.018 35 T CB 1.503 70.457 68.868 0.143 0.000 1.135 35 T HN 0.554 nan 8.240 nan 0.000 0.532 36 L N 0.557 121.683 121.223 -0.161 0.000 2.093 36 L HA 0.046 4.389 4.340 0.005 0.000 0.208 36 L C 3.550 180.322 176.870 -0.164 0.000 1.085 36 L CA 1.909 56.545 54.840 -0.340 0.000 0.755 36 L CB -1.350 40.387 42.059 -0.536 0.000 0.904 36 L HN 1.046 nan 8.230 nan 0.000 0.435 37 E N 0.919 121.068 120.200 -0.085 0.000 2.108 37 E HA -0.331 4.022 4.350 0.005 0.000 0.203 37 E C 1.919 178.493 176.600 -0.042 0.000 1.022 37 E CA 2.125 58.497 56.400 -0.047 0.000 0.823 37 E CB -0.766 nan 29.700 nan 0.000 0.744 37 E HN 0.686 nan 8.360 nan 0.000 0.456 38 E N -0.514 119.673 120.200 -0.021 0.000 2.076 38 E HA 0.042 4.395 4.350 0.005 0.000 0.190 38 E C 2.342 178.891 176.600 -0.085 0.000 0.979 38 E CA 0.832 57.225 56.400 -0.010 0.000 0.807 38 E CB -0.137 29.596 29.700 0.055 0.000 0.761 38 E HN 0.640 nan 8.360 nan 0.000 0.454 39 I N 1.251 121.748 120.570 -0.123 0.000 2.127 39 I HA -0.282 3.891 4.170 0.005 0.000 0.241 39 I C 2.427 178.418 176.117 -0.211 0.000 1.075 39 I CA 0.953 62.104 61.300 -0.249 0.000 1.334 39 I CB -0.331 37.577 38.000 -0.153 0.000 1.040 39 I HN 0.014 nan 8.210 nan 0.000 0.405 40 K N 1.987 122.302 120.400 -0.141 0.000 2.127 40 K HA -0.171 4.152 4.320 0.005 0.000 0.208 40 K C 1.871 178.422 176.600 -0.081 0.000 1.047 40 K CA 1.916 58.143 56.287 -0.100 0.000 0.927 40 K CB -0.575 31.874 32.500 -0.085 0.000 0.716 40 K HN 0.341 nan 8.250 nan 0.000 0.450 41 A N 0.246 123.019 122.820 -0.078 0.000 2.248 41 A HA 0.099 4.422 4.320 0.005 0.000 0.210 41 A C 0.564 178.108 177.584 -0.067 0.000 1.174 41 A CA 0.217 52.220 52.037 -0.057 0.000 0.750 41 A CB -0.667 18.312 19.000 -0.035 0.000 0.780 41 A HN 0.281 nan 8.150 nan 0.000 0.478 42 I N 1.448 121.952 120.570 -0.111 0.000 2.379 42 I HA 0.155 4.328 4.170 0.005 0.000 0.290 42 I C -2.377 173.701 176.117 -0.064 0.000 1.063 42 I CA -2.063 59.171 61.300 -0.110 0.000 1.351 42 I CB 0.932 38.800 38.000 -0.220 0.000 1.410 42 I HN -0.012 nan 8.210 nan 0.000 0.505 43 P HA 0.033 nan 4.420 nan 0.000 0.262 43 P C 0.872 178.142 177.300 -0.051 0.000 1.199 43 P CA 0.658 63.721 63.100 -0.061 0.000 0.763 43 P CB 0.567 32.218 31.700 -0.082 0.000 0.790 44 G N 2.275 111.064 108.800 -0.017 0.000 2.176 44 G HA2 -0.285 3.678 3.960 0.005 0.000 0.253 44 G HA3 -0.285 3.678 3.960 0.005 0.000 0.253 44 G C 0.183 175.165 174.900 0.137 0.000 0.979 44 G CA -0.185 44.976 45.100 0.101 0.000 0.641 44 G HN 0.516 nan 8.290 nan 0.000 0.530 45 M N 1.451 121.085 119.600 0.057 0.000 2.269 45 M HA 0.438 4.921 4.480 0.005 0.000 0.350 45 M C 1.282 177.614 176.300 0.053 0.000 1.429 45 M CA 0.595 55.924 55.300 0.048 0.000 1.063 45 M CB 0.631 33.210 32.600 -0.035 0.000 1.841 45 M HN 0.402 nan 8.290 nan 0.000 0.455 46 Q N 2.821 122.663 119.800 0.071 0.000 2.534 46 Q HA 0.328 4.671 4.340 0.005 0.000 0.252 46 Q C 0.615 176.647 176.000 0.054 0.000 0.850 46 Q CA 0.272 56.109 55.803 0.056 0.000 0.974 46 Q CB 0.396 29.168 28.738 0.058 0.000 1.205 46 Q HN 0.842 nan 8.270 nan 0.000 0.593 47 G N 1.070 109.919 108.800 0.081 0.000 2.371 47 G HA2 0.534 4.497 3.960 0.005 0.000 0.326 47 G HA3 0.534 4.497 3.960 0.005 0.000 0.326 47 G C -0.707 174.263 174.900 0.117 0.000 1.127 47 G CA -0.345 44.806 45.100 0.085 0.000 0.885 47 G HN -0.038 nan 8.290 nan 0.000 0.477 48 I N 1.843 122.472 120.570 0.098 0.000 2.377 48 I HA 0.273 4.446 4.170 0.005 0.000 0.293 48 I C -0.207 175.997 176.117 0.146 0.000 0.987 48 I CA -0.740 60.644 61.300 0.141 0.000 1.185 48 I CB 1.628 39.688 38.000 0.100 0.000 1.341 48 I HN 0.029 nan 8.210 nan 0.000 0.455 49 V N 6.188 126.208 119.914 0.177 0.000 2.334 49 V HA 0.587 4.710 4.120 0.005 0.000 0.281 49 V C 0.195 176.367 176.094 0.130 0.000 1.016 49 V CA -0.164 62.220 62.300 0.139 0.000 0.832 49 V CB 1.515 33.461 31.823 0.205 0.000 0.999 49 V HN 0.939 nan 8.190 nan 0.000 0.439 50 T N 3.131 117.759 114.554 0.124 0.000 2.645 50 T HA 0.903 5.256 4.350 0.005 0.000 0.300 50 T C -1.314 173.434 174.700 0.080 0.000 1.210 50 T CA 0.304 62.469 62.100 0.109 0.000 1.034 50 T CB 2.048 71.048 68.868 0.220 0.000 1.537 50 T HN 1.077 nan 8.240 nan 0.000 0.492 51 A N 0.340 123.141 122.820 -0.032 0.000 2.602 51 A HA 0.727 5.050 4.320 0.005 0.000 0.290 51 A C -1.380 175.813 177.584 -0.653 0.000 1.114 51 A CA -0.495 51.380 52.037 -0.270 0.000 0.683 51 A CB 1.213 19.929 19.000 -0.473 0.000 1.281 51 A HN 0.731 nan 8.150 nan 0.000 0.416 52 V N 1.179 120.350 119.914 -1.239 0.000 2.461 52 V HA 0.219 4.342 4.120 0.005 0.000 0.275 52 V C -0.276 175.121 176.094 -1.162 0.000 1.047 52 V CA 0.570 62.122 62.300 -1.247 0.000 0.955 52 V CB 0.280 31.092 31.823 -1.684 0.000 0.988 52 V HN 0.850 nan 8.190 nan 0.000 0.471 53 Y N 1.775 121.826 120.300 -0.414 0.000 2.481 53 Y HA 0.139 4.692 4.550 0.005 0.000 0.247 53 Y C 1.591 177.367 175.900 -0.205 0.000 1.151 53 Y CA -0.539 57.410 58.100 -0.252 0.000 1.238 53 Y CB 0.318 38.678 38.460 -0.167 0.000 1.179 53 Y HN 0.795 nan 8.280 nan 0.000 0.524 54 D N -1.205 119.114 120.400 -0.135 0.000 2.349 54 D HA 0.080 4.723 4.640 0.005 0.000 0.214 54 D C -0.001 176.242 176.300 -0.094 0.000 1.063 54 D CA 0.426 54.372 54.000 -0.090 0.000 0.847 54 D CB -0.045 40.707 40.800 -0.080 0.000 0.933 54 D HN -0.017 nan 8.370 nan 0.000 0.513 55 V N 1.927 121.751 119.914 -0.150 0.000 2.384 55 V HA 0.334 4.457 4.120 0.005 0.000 0.287 55 V C -2.094 174.010 176.094 0.017 0.000 1.020 55 V CA -1.652 60.608 62.300 -0.067 0.000 0.850 55 V CB 1.580 33.351 31.823 -0.086 0.000 0.987 55 V HN -0.073 nan 8.190 nan 0.000 0.436 56 P HA 0.061 nan 4.420 nan 0.000 0.267 56 P C -0.311 177.064 177.300 0.125 0.000 1.201 56 P CA -0.128 63.015 63.100 0.071 0.000 0.775 56 P CB 0.318 32.058 31.700 0.067 0.000 0.854 57 V N 1.808 121.785 119.914 0.104 0.000 2.599 57 V HA 0.274 4.397 4.120 0.005 0.000 0.300 57 V C 1.603 177.832 176.094 0.224 0.000 1.034 57 V CA 1.606 63.980 62.300 0.123 0.000 1.115 57 V CB -0.344 31.481 31.823 0.004 0.000 0.934 57 V HN 1.042 nan 8.190 nan 0.000 0.485 58 G N 3.637 112.591 108.800 0.257 0.000 2.157 58 G HA2 -0.249 3.714 3.960 0.005 0.000 0.239 58 G HA3 -0.249 3.714 3.960 0.005 0.000 0.239 58 G C 0.549 175.550 174.900 0.169 0.000 0.982 58 G CA 0.481 45.756 45.100 0.292 0.000 0.650 58 G HN 0.673 nan 8.290 nan 0.000 0.527 59 Q N -0.613 119.288 119.800 0.169 0.000 2.189 59 Q HA 0.576 4.919 4.340 0.005 0.000 0.223 59 Q C 0.703 176.785 176.000 0.137 0.000 0.828 59 Q CA 0.806 56.690 55.803 0.135 0.000 0.967 59 Q CB 0.708 29.520 28.738 0.125 0.000 1.139 59 Q HN 1.957 nan 8.270 nan 0.000 0.497 60 A N 0.432 123.352 122.820 0.166 0.000 2.433 60 A HA -0.096 4.228 4.320 0.005 0.000 0.685 60 A C -1.404 176.356 177.584 0.292 0.000 0.140 60 A CA -0.326 51.792 52.037 0.135 0.000 0.034 60 A CB -1.420 17.626 19.000 0.077 0.000 3.970 60 A HN 0.291 nan 8.150 nan 0.000 0.547 61 W N 3.494 124.752 121.300 -0.069 0.000 2.345 61 W HA 0.534 5.198 4.660 0.007 0.000 0.308 61 W C -2.127 174.366 176.519 -0.044 0.000 1.273 61 W CA -1.927 55.379 57.345 -0.064 0.000 1.243 61 W CB -0.079 29.326 29.460 -0.092 0.000 1.260 61 W HN 0.529 nan 8.180 nan 0.000 0.509 62 P HA 0.016 nan 4.420 nan 0.000 0.276 62 P C 0.906 178.254 177.300 0.081 0.000 1.244 62 P CA -0.500 62.651 63.100 0.086 0.000 0.801 62 P CB 0.991 32.718 31.700 0.044 0.000 1.006 63 L N 1.563 122.821 121.223 0.059 0.000 2.083 63 L HA -0.162 4.181 4.340 0.005 0.000 0.209 63 L C 1.952 178.845 176.870 0.039 0.000 1.083 63 L CA 2.016 56.887 54.840 0.052 0.000 0.752 63 L CB -1.155 40.927 42.059 0.038 0.000 0.899 63 L HN 0.328 nan 8.230 nan 0.000 0.433 64 E N -0.152 120.064 120.200 0.026 0.000 2.031 64 E HA -0.212 4.142 4.350 0.005 0.000 0.193 64 E C 1.915 178.519 176.600 0.006 0.000 0.994 64 E CA 1.368 57.778 56.400 0.016 0.000 0.800 64 E CB -0.414 29.293 29.700 0.011 0.000 0.752 64 E HN 0.572 nan 8.360 nan 0.000 0.447 65 N N 1.229 119.921 118.700 -0.013 0.000 2.036 65 N HA -0.202 4.541 4.740 0.005 0.000 0.199 65 N C 1.964 177.451 175.510 -0.039 0.000 1.036 65 N CA 1.671 54.688 53.050 -0.055 0.000 0.870 65 N CB -0.517 37.893 38.487 -0.128 0.000 1.055 65 N HN 0.210 nan 8.380 nan 0.000 0.436 66 I N 0.051 120.619 120.570 -0.003 0.000 2.208 66 I HA -0.215 3.958 4.170 0.005 0.000 0.245 66 I C 1.887 178.033 176.117 0.048 0.000 1.097 66 I CA 1.258 62.582 61.300 0.041 0.000 1.363 66 I CB -0.902 37.157 38.000 0.098 0.000 1.051 66 I HN 0.141 nan 8.210 nan 0.000 0.413 67 L N 0.291 121.538 121.223 0.040 0.000 2.313 67 L HA -0.089 4.255 4.340 0.005 0.000 0.214 67 L C 2.496 179.392 176.870 0.044 0.000 1.119 67 L CA 0.664 55.529 54.840 0.041 0.000 0.809 67 L CB -0.418 41.661 42.059 0.033 0.000 0.933 67 L HN 0.215 nan 8.230 nan 0.000 0.449 68 E N 0.624 120.848 120.200 0.039 0.000 2.031 68 E HA -0.209 4.144 4.350 0.005 0.000 0.193 68 E C 2.287 178.938 176.600 0.085 0.000 0.994 68 E CA 1.217 57.646 56.400 0.049 0.000 0.800 68 E CB -0.025 29.694 29.700 0.031 0.000 0.752 68 E HN 0.397 nan 8.360 nan 0.000 0.447 69 L N 0.613 121.894 121.223 0.096 0.000 2.046 69 L HA -0.202 4.141 4.340 0.005 0.000 0.208 69 L C 2.676 179.643 176.870 0.162 0.000 1.077 69 L CA 1.376 56.323 54.840 0.178 0.000 0.747 69 L CB -0.491 41.662 42.059 0.156 0.000 0.896 69 L HN 0.102 nan 8.230 nan 0.000 0.432 70 K N 0.791 121.251 120.400 0.100 0.000 2.057 70 K HA -0.209 4.114 4.320 0.005 0.000 0.206 70 K C 2.280 178.910 176.600 0.049 0.000 1.050 70 K CA 1.288 57.618 56.287 0.071 0.000 0.935 70 K CB 0.032 32.565 32.500 0.056 0.000 0.715 70 K HN 0.083 nan 8.250 nan 0.000 0.439 71 K N 0.432 120.862 120.400 0.049 0.000 2.032 71 K HA -0.155 4.168 4.320 0.005 0.000 0.209 71 K C 2.199 178.817 176.600 0.029 0.000 1.048 71 K CA 1.778 58.085 56.287 0.035 0.000 0.927 71 K CB -0.079 32.443 32.500 0.036 0.000 0.712 71 K HN 0.178 nan 8.250 nan 0.000 0.441 72 M N 0.141 119.773 119.600 0.054 0.000 2.065 72 M HA -0.217 4.266 4.480 0.005 0.000 0.259 72 M C 2.181 178.448 176.300 -0.054 0.000 1.071 72 M CA 1.599 56.921 55.300 0.036 0.000 1.109 72 M CB -0.215 32.468 32.600 0.140 0.000 1.313 72 M HN -0.006 nan 8.290 nan 0.000 0.408 73 V N 0.347 120.223 119.914 -0.063 0.000 2.332 73 V HA -0.282 3.841 4.120 0.005 0.000 0.248 73 V C 2.044 178.086 176.094 -0.086 0.000 1.055 73 V CA 1.978 64.195 62.300 -0.138 0.000 1.038 73 V CB -0.727 31.059 31.823 -0.061 0.000 0.651 73 V HN 0.499 nan 8.190 nan 0.000 0.450 74 E N -0.600 119.579 120.200 -0.036 0.000 2.158 74 E HA -0.159 4.194 4.350 0.005 0.000 0.191 74 E C 2.207 178.790 176.600 -0.028 0.000 0.982 74 E CA 0.805 57.191 56.400 -0.024 0.000 0.823 74 E CB -0.054 29.643 29.700 -0.004 0.000 0.766 74 E HN 0.687 nan 8.360 nan 0.000 0.468 75 E N 0.893 121.075 120.200 -0.029 0.000 2.106 75 E HA -0.142 4.211 4.350 0.005 0.000 0.192 75 E C 2.028 178.603 176.600 -0.041 0.000 0.984 75 E CA 0.802 57.187 56.400 -0.026 0.000 0.806 75 E CB -0.080 29.610 29.700 -0.017 0.000 0.750 75 E HN 0.163 nan 8.360 nan 0.000 0.458 76 A N 0.616 123.393 122.820 -0.071 0.000 2.178 76 A HA 0.026 4.349 4.320 0.005 0.000 0.218 76 A C 1.670 179.212 177.584 -0.071 0.000 1.157 76 A CA 1.164 53.146 52.037 -0.092 0.000 0.689 76 A CB -0.496 18.404 19.000 -0.166 0.000 0.787 76 A HN 0.362 nan 8.150 nan 0.000 0.465 77 G N -1.780 106.988 108.800 -0.053 0.000 2.207 77 G HA2 -0.122 3.841 3.960 0.005 0.000 0.216 77 G HA3 -0.122 3.841 3.960 0.005 0.000 0.216 77 G C -0.222 174.658 174.900 -0.033 0.000 1.053 77 G CA 0.266 45.345 45.100 -0.035 0.000 0.764 77 G HN 0.531 nan 8.290 nan 0.000 0.495 78 L N -1.335 119.864 121.223 -0.040 0.000 2.503 78 L HA 0.868 5.211 4.340 0.005 0.000 0.248 78 L C -0.271 176.587 176.870 -0.019 0.000 1.126 78 L CA -1.166 53.655 54.840 -0.032 0.000 0.929 78 L CB 2.123 44.145 42.059 -0.062 0.000 1.544 78 L HN 0.483 nan 8.230 nan 0.000 0.404 79 E N -0.027 120.171 120.200 -0.003 0.000 2.366 79 E HA 0.493 4.846 4.350 0.005 0.000 0.278 79 E C -1.505 175.110 176.600 0.025 0.000 0.923 79 E CA -0.787 55.619 56.400 0.010 0.000 0.761 79 E CB 2.495 32.203 29.700 0.013 0.000 1.231 79 E HN 0.393 nan 8.360 nan 0.000 0.443 80 I N 2.614 123.205 120.570 0.035 0.000 2.396 80 I HA 0.068 4.241 4.170 0.005 0.000 0.289 80 I C 1.084 177.215 176.117 0.024 0.000 1.056 80 I CA 0.070 61.400 61.300 0.050 0.000 1.365 80 I CB 1.046 39.089 38.000 0.072 0.000 1.407 80 I HN 0.820 nan 8.210 nan 0.000 0.509 81 T N 2.266 116.825 114.554 0.008 0.000 3.010 81 T HA 0.303 4.656 4.350 0.005 0.000 0.257 81 T C 0.231 174.872 174.700 -0.099 0.000 1.020 81 T CA -0.126 61.956 62.100 -0.030 0.000 0.938 81 T CB 0.233 69.091 68.868 -0.016 0.000 1.049 81 T HN 0.255 nan 8.240 nan 0.000 0.522 82 V N 2.173 122.021 119.914 -0.109 0.000 2.789 82 V HA 0.386 4.509 4.120 0.005 0.000 0.300 82 V C -1.227 174.833 176.094 -0.056 0.000 1.184 82 V CA -1.200 60.975 62.300 -0.208 0.000 0.930 82 V CB 2.021 33.478 31.823 -0.610 0.000 1.041 82 V HN 0.202 nan 8.190 nan 0.000 0.430 83 I N 3.239 123.814 120.570 0.007 0.000 2.363 83 I HA 0.255 4.428 4.170 0.005 0.000 0.292 83 I C 0.767 176.960 176.117 0.127 0.000 1.075 83 I CA 0.208 61.571 61.300 0.104 0.000 1.333 83 I CB 0.882 38.965 38.000 0.138 0.000 1.415 83 I HN 0.802 nan 8.210 nan 0.000 0.502 84 E N 5.545 125.843 120.200 0.163 0.000 1.861 84 E HA 0.317 4.670 4.350 0.005 0.000 0.263 84 E C -0.861 175.885 176.600 0.244 0.000 1.137 84 E CA 0.024 56.570 56.400 0.243 0.000 0.944 84 E CB 0.180 30.069 29.700 0.315 0.000 1.092 84 E HN 0.638 nan 8.360 nan 0.000 0.420 85 S N 2.664 118.514 115.700 0.249 0.000 3.092 85 S HA -0.090 4.383 4.470 0.005 0.000 0.852 85 S C -0.448 174.262 174.600 0.184 0.000 0.620 85 S CA -0.483 57.863 58.200 0.243 0.000 1.539 85 S CB -0.814 62.535 63.200 0.249 0.000 1.051 85 S HN 0.570 nan 8.310 nan 0.000 0.830 86 I N 4.774 125.295 120.570 -0.082 0.000 2.281 86 I HA 0.246 4.419 4.170 0.005 0.000 0.293 86 I C -1.630 174.442 176.117 -0.076 0.000 1.085 86 I CA -1.943 59.023 61.300 -0.557 0.000 1.257 86 I CB 0.617 37.926 38.000 -1.151 0.000 1.430 86 I HN 0.254 nan 8.210 nan 0.000 0.489 87 P HA 0.020 nan 4.420 nan 0.000 0.268 87 P C -0.372 177.051 177.300 0.204 0.000 1.204 87 P CA -0.037 63.163 63.100 0.167 0.000 0.768 87 P CB 1.175 32.970 31.700 0.157 0.000 0.842 88 V N 4.818 124.832 119.914 0.167 0.000 2.385 88 V HA 0.064 4.187 4.120 0.005 0.000 0.269 88 V C 1.017 177.095 176.094 -0.027 0.000 1.043 88 V CA -0.491 61.841 62.300 0.054 0.000 0.906 88 V CB -0.138 31.585 31.823 -0.167 0.000 0.995 88 V HN 0.636 nan 8.190 nan 0.000 0.467 89 H N 4.971 124.016 119.070 -0.041 0.000 2.964 89 H HA 0.043 4.602 4.556 0.005 0.000 0.328 89 H C 1.135 176.396 175.328 -0.112 0.000 1.030 89 H CA 0.132 56.153 56.048 -0.047 0.000 1.445 89 H CB 1.100 30.861 29.762 -0.002 0.000 1.449 89 H HN 0.691 nan 8.280 nan 0.000 0.581 90 E N 3.736 123.852 120.200 -0.141 0.000 2.130 90 E HA -0.182 4.171 4.350 0.005 0.000 0.196 90 E C 1.361 177.996 176.600 0.057 0.000 0.998 90 E CA 1.006 57.366 56.400 -0.066 0.000 0.806 90 E CB 0.094 29.741 29.700 -0.088 0.000 0.738 90 E HN 0.695 nan 8.360 nan 0.000 0.459 91 D N 0.799 121.367 120.400 0.282 0.000 2.127 91 D HA -0.186 4.457 4.640 0.005 0.000 0.190 91 D C 2.150 178.464 176.300 0.022 0.000 1.000 91 D CA 1.060 55.134 54.000 0.124 0.000 0.839 91 D CB -0.505 40.331 40.800 0.061 0.000 0.955 91 D HN 0.239 nan 8.370 nan 0.000 0.446 92 I N 0.626 121.214 120.570 0.030 0.000 2.087 92 I HA -0.339 3.834 4.170 0.005 0.000 0.240 92 I C 2.272 178.362 176.117 -0.045 0.000 1.054 92 I CA 1.480 62.782 61.300 0.004 0.000 1.311 92 I CB -0.499 37.481 38.000 -0.034 0.000 1.024 92 I HN 0.008 nan 8.210 nan 0.000 0.402 93 K N 0.552 120.791 120.400 -0.268 0.000 2.103 93 K HA -0.207 4.116 4.320 0.005 0.000 0.207 93 K C 2.152 178.717 176.600 -0.058 0.000 1.048 93 K CA 1.364 57.365 56.287 -0.477 0.000 0.930 93 K CB -0.201 31.927 32.500 -0.620 0.000 0.716 93 K HN 0.434 nan 8.250 nan 0.000 0.444 94 Q N -0.603 119.156 119.800 -0.069 0.000 2.364 94 Q HA -0.061 4.282 4.340 0.005 0.000 0.207 94 Q C 1.038 176.945 176.000 -0.156 0.000 0.970 94 Q CA 1.001 56.661 55.803 -0.239 0.000 0.888 94 Q CB 0.206 28.800 28.738 -0.240 0.000 0.951 94 Q HN 0.601 nan 8.270 nan 0.000 0.469 95 G N 1.794 110.559 108.800 -0.058 0.000 2.147 95 G HA2 -0.278 3.685 3.960 0.005 0.000 0.244 95 G HA3 -0.278 3.685 3.960 0.005 0.000 0.244 95 G C -0.219 174.622 174.900 -0.099 0.000 1.005 95 G CA 0.080 45.144 45.100 -0.059 0.000 0.713 95 G HN 0.194 nan 8.290 nan 0.000 0.515 96 K N 0.556 120.902 120.400 -0.088 0.000 2.379 96 K HA 0.252 4.576 4.320 0.005 0.000 0.284 96 K C -0.783 175.768 176.600 -0.082 0.000 1.044 96 K CA -1.289 54.949 56.287 -0.083 0.000 0.974 96 K CB 1.083 33.542 32.500 -0.068 0.000 0.962 96 K HN -0.094 nan 8.250 nan 0.000 0.474 97 P HA -0.325 nan 4.420 nan 0.000 0.236 97 P C 0.413 177.684 177.300 -0.048 0.000 1.136 97 P CA 2.046 65.106 63.100 -0.066 0.000 0.948 97 P CB -0.096 31.575 31.700 -0.048 0.000 0.766 98 N N -1.129 117.543 118.700 -0.046 0.000 2.461 98 N HA -0.058 4.685 4.740 0.005 0.000 0.188 98 N C 1.579 177.071 175.510 -0.029 0.000 1.134 98 N CA -0.129 52.899 53.050 -0.037 0.000 0.878 98 N CB -0.476 37.981 38.487 -0.050 0.000 0.972 98 N HN 0.204 nan 8.380 nan 0.000 0.456 99 R N 0.629 121.116 120.500 -0.022 0.000 2.115 99 R HA -0.216 4.127 4.340 0.005 0.000 0.239 99 R C 0.741 177.090 176.300 0.082 0.000 1.133 99 R CA 1.888 58.002 56.100 0.023 0.000 0.935 99 R CB -1.161 29.161 30.300 0.036 0.000 0.853 99 R HN 0.123 nan 8.270 nan 0.000 0.433 100 D N 1.302 121.773 120.400 0.119 0.000 2.248 100 D HA -0.266 4.377 4.640 0.005 0.000 0.191 100 D C 2.002 178.355 176.300 0.088 0.000 1.013 100 D CA 2.209 56.294 54.000 0.142 0.000 0.883 100 D CB -0.451 40.425 40.800 0.126 0.000 0.915 100 D HN 0.518 nan 8.370 nan 0.000 0.448 101 A N 0.351 123.198 122.820 0.046 0.000 1.883 101 A HA -0.162 4.161 4.320 0.005 0.000 0.217 101 A C 2.478 180.079 177.584 0.028 0.000 1.186 101 A CA 1.324 53.374 52.037 0.023 0.000 0.624 101 A CB -0.843 18.152 19.000 -0.008 0.000 0.822 101 A HN 0.271 nan 8.150 nan 0.000 0.444 102 L N -0.583 120.647 121.223 0.012 0.000 2.083 102 L HA -0.149 4.194 4.340 0.005 0.000 0.209 102 L C 2.445 179.401 176.870 0.144 0.000 1.083 102 L CA 1.085 55.946 54.840 0.035 0.000 0.752 102 L CB -0.496 41.537 42.059 -0.044 0.000 0.899 102 L HN 0.376 nan 8.230 nan 0.000 0.433 103 I N -0.662 120.011 120.570 0.172 0.000 2.315 103 I HA -0.203 3.970 4.170 0.005 0.000 0.248 103 I C 2.529 178.746 176.117 0.166 0.000 1.117 103 I CA 0.900 62.340 61.300 0.234 0.000 1.404 103 I CB -0.310 37.833 38.000 0.237 0.000 1.071 103 I HN 0.273 nan 8.210 nan 0.000 0.419 104 E N 0.964 121.227 120.200 0.105 0.000 2.150 104 E HA -0.170 4.183 4.350 0.005 0.000 0.193 104 E C 1.755 178.393 176.600 0.064 0.000 0.985 104 E CA 1.069 57.508 56.400 0.065 0.000 0.814 104 E CB -0.387 29.339 29.700 0.043 0.000 0.752 104 E HN 0.621 nan 8.360 nan 0.000 0.466 105 N N -0.355 118.392 118.700 0.078 0.000 2.142 105 N HA -0.171 4.572 4.740 0.005 0.000 0.186 105 N C 1.831 177.362 175.510 0.035 0.000 1.023 105 N CA 0.613 53.696 53.050 0.056 0.000 0.852 105 N CB -0.211 38.312 38.487 0.060 0.000 0.998 105 N HN 0.092 nan 8.380 nan 0.000 0.424 106 Y N 2.187 122.483 120.300 -0.005 0.000 2.081 106 Y HA -0.250 4.303 4.550 0.006 0.000 0.280 106 Y C 2.086 177.929 175.900 -0.095 0.000 1.163 106 Y CA 1.658 59.732 58.100 -0.043 0.000 1.135 106 Y CB -0.033 38.479 38.460 0.086 0.000 0.970 106 Y HN -0.072 nan 8.280 nan 0.000 0.498 107 K N -1.044 119.440 120.400 0.140 0.000 2.160 107 K HA -0.190 4.133 4.320 0.005 0.000 0.206 107 K C 1.843 178.430 176.600 -0.022 0.000 1.047 107 K CA 1.990 58.295 56.287 0.030 0.000 0.930 107 K CB -0.339 32.161 32.500 -0.000 0.000 0.720 107 K HN 0.383 nan 8.250 nan 0.000 0.450 108 T N 0.142 114.680 114.554 -0.027 0.000 2.732 108 T HA -0.088 4.265 4.350 0.005 0.000 0.261 108 T C 2.094 176.754 174.700 -0.067 0.000 1.040 108 T CA 1.380 63.461 62.100 -0.031 0.000 1.145 108 T CB -0.320 68.545 68.868 -0.005 0.000 0.866 108 T HN 0.087 nan 8.240 nan 0.000 0.427 109 S N 1.776 117.384 115.700 -0.153 0.000 2.368 109 S HA -0.107 4.366 4.470 0.005 0.000 0.226 109 S C 2.112 176.563 174.600 -0.248 0.000 1.044 109 S CA 1.183 59.214 58.200 -0.281 0.000 1.062 109 S CB -0.630 62.132 63.200 -0.730 0.000 0.931 109 S HN 0.368 nan 8.310 nan 0.000 0.440 110 I N 1.199 121.630 120.570 -0.232 0.000 2.118 110 I HA -0.248 3.925 4.170 0.005 0.000 0.241 110 I C 2.718 178.791 176.117 -0.073 0.000 1.070 110 I CA 1.630 62.855 61.300 -0.125 0.000 1.327 110 I CB -0.768 37.197 38.000 -0.058 0.000 1.034 110 I HN 0.244 nan 8.210 nan 0.000 0.405 111 R N 1.389 121.853 120.500 -0.060 0.000 2.083 111 R HA -0.165 4.178 4.340 0.005 0.000 0.237 111 R C 2.105 178.393 176.300 -0.020 0.000 1.137 111 R CA 1.782 57.859 56.100 -0.038 0.000 0.951 111 R CB -0.192 30.089 30.300 -0.031 0.000 0.851 111 R HN 0.389 nan 8.270 nan 0.000 0.434 112 N N -0.405 118.287 118.700 -0.014 0.000 2.166 112 N HA -0.132 4.611 4.740 0.005 0.000 0.186 112 N C 1.697 177.225 175.510 0.030 0.000 1.019 112 N CA 1.559 54.621 53.050 0.019 0.000 0.856 112 N CB -0.287 38.233 38.487 0.054 0.000 0.993 112 N HN 0.084 nan 8.380 nan 0.000 0.426 113 V N 0.659 120.581 119.914 0.014 0.000 2.358 113 V HA -0.098 4.025 4.120 0.005 0.000 0.246 113 V C 2.474 178.579 176.094 0.019 0.000 1.047 113 V CA 1.897 64.215 62.300 0.029 0.000 1.035 113 V CB -1.347 30.480 31.823 0.007 0.000 0.658 113 V HN 0.317 nan 8.190 nan 0.000 0.452 114 G N -0.163 108.638 108.800 0.003 0.000 2.462 114 G HA2 -0.207 3.756 3.960 0.005 0.000 0.220 114 G HA3 -0.207 3.756 3.960 0.005 0.000 0.220 114 G C 1.666 176.571 174.900 0.008 0.000 1.121 114 G CA 1.072 46.175 45.100 0.005 0.000 0.758 114 G HN 0.628 nan 8.290 nan 0.000 0.559 115 A N 0.654 123.480 122.820 0.010 0.000 2.014 115 A HA 0.467 4.790 4.320 0.005 0.000 0.218 115 A C 2.552 180.148 177.584 0.020 0.000 1.163 115 A CA 1.745 53.790 52.037 0.013 0.000 0.652 115 A CB -0.306 18.703 19.000 0.015 0.000 0.808 115 A HN 0.706 nan 8.150 nan 0.000 0.449 116 A N -1.805 121.032 122.820 0.028 0.000 2.251 116 A HA 0.428 4.751 4.320 0.005 0.000 0.209 116 A C 1.685 179.284 177.584 0.025 0.000 1.187 116 A CA 1.106 53.163 52.037 0.032 0.000 0.823 116 A CB -0.753 18.276 19.000 0.048 0.000 0.846 116 A HN 1.803 nan 8.150 nan 0.000 0.486 117 G N -0.522 108.289 108.800 0.019 0.000 2.136 117 G HA2 -0.211 3.752 3.960 0.005 0.000 0.242 117 G HA3 -0.211 3.752 3.960 0.005 0.000 0.242 117 G C 0.005 174.912 174.900 0.011 0.000 0.989 117 G CA 0.229 45.336 45.100 0.012 0.000 0.682 117 G HN 0.523 nan 8.290 nan 0.000 0.522 118 I N 1.011 121.592 120.570 0.018 0.000 2.325 118 I HA 0.238 4.411 4.170 0.005 0.000 0.291 118 I C -0.557 175.563 176.117 0.005 0.000 1.019 118 I CA -2.366 58.942 61.300 0.014 0.000 1.302 118 I CB 1.467 39.485 38.000 0.030 0.000 1.401 118 I HN -0.108 nan 8.210 nan 0.000 0.485 119 P HA -0.004 nan 4.420 nan 0.000 0.222 119 P C 0.270 177.570 177.300 0.001 0.000 1.153 119 P CA 0.882 63.976 63.100 -0.011 0.000 0.798 119 P CB 0.466 32.144 31.700 -0.037 0.000 0.796 120 V N 0.018 119.922 119.914 -0.017 0.000 2.735 120 V HA 0.330 4.453 4.120 0.005 0.000 0.310 120 V C -0.166 175.937 176.094 0.014 0.000 1.061 120 V CA -0.909 61.389 62.300 -0.003 0.000 0.913 120 V CB 2.881 34.663 31.823 -0.067 0.000 1.005 120 V HN -0.318 nan 8.190 nan 0.000 0.428 121 V N 2.683 122.648 119.914 0.085 0.000 2.628 121 V HA 0.538 4.661 4.120 0.005 0.000 0.306 121 V C -0.436 175.822 176.094 0.275 0.000 1.045 121 V CA -0.510 61.868 62.300 0.129 0.000 0.905 121 V CB 1.897 33.778 31.823 0.097 0.000 0.997 121 V HN 1.029 nan 8.190 nan 0.000 0.436 122 C N 6.396 125.881 119.300 0.309 0.000 2.396 122 C HA 0.908 5.371 4.460 0.005 0.000 0.321 122 C C -0.949 174.318 174.990 0.462 0.000 1.233 122 C CA -0.623 58.635 59.018 0.401 0.000 1.440 122 C CB 0.045 28.041 27.740 0.426 0.000 2.110 122 C HN 0.944 nan 8.230 nan 0.000 0.473 123 Y N 4.076 124.542 120.300 0.277 0.000 2.597 123 Y HA 0.739 5.291 4.550 0.005 0.000 0.340 123 Y C -0.754 175.283 175.900 0.229 0.000 1.097 123 Y CA -0.930 57.329 58.100 0.266 0.000 1.037 123 Y CB 0.797 39.468 38.460 0.352 0.000 1.305 123 Y HN 0.748 nan 8.280 nan 0.000 0.463 124 N N 0.404 119.209 118.700 0.176 0.000 2.471 124 N HA 0.501 5.244 4.740 0.005 0.000 0.288 124 N C -1.864 173.773 175.510 0.212 0.000 1.220 124 N CA -0.827 52.262 53.050 0.065 0.000 0.893 124 N CB 1.784 40.277 38.487 0.011 0.000 1.256 124 N HN 0.774 nan 8.380 nan 0.000 0.534 125 F N -0.062 119.860 119.950 -0.046 0.000 2.566 125 F HA 0.454 4.984 4.527 0.005 0.000 0.347 125 F C -0.867 174.876 175.800 -0.094 0.000 1.515 125 F CA -0.555 57.416 58.000 -0.050 0.000 1.103 125 F CB 0.386 39.372 39.000 -0.023 0.000 1.385 125 F HN 0.437 nan 8.300 nan 0.000 0.560 126 M N 3.483 123.021 119.600 -0.103 0.000 2.167 126 M HA 0.449 4.932 4.480 0.005 0.000 0.333 126 M C -2.642 173.524 176.300 -0.222 0.000 1.030 126 M CA -1.932 53.292 55.300 -0.127 0.000 0.963 126 M CB 1.605 34.156 32.600 -0.083 0.000 1.589 126 M HN -0.022 nan 8.290 nan 0.000 0.431 127 P HA 0.026 nan 4.420 nan 0.000 0.271 127 P C 0.585 177.618 177.300 -0.444 0.000 1.226 127 P CA 0.199 62.978 63.100 -0.535 0.000 0.765 127 P CB 0.960 32.050 31.700 -1.016 0.000 0.835 128 V N 2.925 122.578 119.914 -0.435 0.000 1.106 128 V HA -0.319 3.804 4.120 0.005 0.000 0.035 128 V C -0.221 175.405 176.094 -0.781 0.000 2.098 128 V CA 1.918 63.881 62.300 -0.560 0.000 3.032 128 V CB -1.679 29.773 31.823 -0.618 0.000 1.433 128 V HN 0.370 nan 8.190 nan 0.000 0.979 129 F N 0.568 120.399 119.950 -0.200 0.000 2.495 129 F HA 0.625 5.155 4.527 0.005 0.000 0.327 129 F C 0.925 176.603 175.800 -0.204 0.000 1.103 129 F CA -0.228 57.647 58.000 -0.208 0.000 0.949 129 F CB 1.411 40.328 39.000 -0.138 0.000 1.142 129 F HN -0.117 nan 8.300 nan 0.000 0.457 130 D N 1.457 121.817 120.400 -0.065 0.000 2.262 130 D HA 0.000 4.643 4.640 0.005 0.000 0.212 130 D C -0.275 176.084 176.300 0.099 0.000 0.964 130 D CA 1.284 55.275 54.000 -0.014 0.000 0.875 130 D CB 0.400 41.228 40.800 0.046 0.000 0.996 130 D HN 0.485 nan 8.370 nan 0.000 0.497 131 W N -0.478 120.863 121.300 0.068 0.000 3.137 131 W HA 0.513 5.176 4.660 0.005 0.000 0.324 131 W C -1.543 174.986 176.519 0.017 0.000 1.253 131 W CA -0.799 56.553 57.345 0.011 0.000 1.183 131 W CB 0.344 29.828 29.460 0.040 0.000 1.424 131 W HN -0.457 nan 8.180 nan 0.000 0.566 132 T N 3.508 118.238 114.554 0.292 0.000 2.848 132 T HA 0.547 4.900 4.350 0.005 0.000 0.285 132 T C -0.608 174.357 174.700 0.442 0.000 0.995 132 T CA -0.706 61.520 62.100 0.210 0.000 0.970 132 T CB 1.644 70.474 68.868 -0.064 0.000 0.976 132 T HN 0.218 nan 8.240 nan 0.000 0.441 133 R N 1.748 122.590 120.500 0.570 0.000 2.538 133 R HA 0.405 4.748 4.340 0.005 0.000 0.292 133 R C 0.935 177.403 176.300 0.281 0.000 1.008 133 R CA -0.550 55.797 56.100 0.412 0.000 0.896 133 R CB 1.610 32.115 30.300 0.342 0.000 1.187 133 R HN 0.774 nan 8.270 nan 0.000 0.440 134 S N 0.202 115.982 115.700 0.134 0.000 2.377 134 S HA -0.042 4.431 4.470 0.005 0.000 0.223 134 S C 0.549 175.170 174.600 0.036 0.000 1.030 134 S CA 0.681 58.896 58.200 0.024 0.000 0.970 134 S CB 0.156 63.270 63.200 -0.143 0.000 0.830 134 S HN 0.544 nan 8.310 nan 0.000 0.473 135 D N -0.068 120.340 120.400 0.014 0.000 2.502 135 D HA 0.438 5.081 4.640 0.005 0.000 0.249 135 D C 0.042 176.390 176.300 0.079 0.000 1.092 135 D CA -0.535 53.504 54.000 0.066 0.000 0.839 135 D CB 1.404 42.235 40.800 0.051 0.000 1.264 135 D HN 0.106 nan 8.370 nan 0.000 0.511 136 L N 2.719 124.012 121.223 0.116 0.000 2.640 136 L HA 0.215 4.558 4.340 0.005 0.000 0.230 136 L C 0.122 176.786 176.870 -0.343 0.000 1.123 136 L CA 0.170 54.973 54.840 -0.062 0.000 0.900 136 L CB -0.009 42.023 42.059 -0.044 0.000 1.146 136 L HN 0.432 nan 8.230 nan 0.000 0.484 137 H N -3.525 115.588 119.070 0.071 0.000 3.204 137 H HA 0.173 4.732 4.556 0.005 0.000 0.240 137 H C -0.487 174.898 175.328 0.095 0.000 1.259 137 H CA -0.578 55.508 56.048 0.062 0.000 0.991 137 H CB -0.086 29.701 29.762 0.042 0.000 2.583 137 H HN 0.018 nan 8.280 nan 0.000 0.638 138 H N 2.644 121.764 119.070 0.084 0.000 3.046 138 H HA 0.128 4.687 4.556 0.005 0.000 0.303 138 H C -2.350 173.010 175.328 0.053 0.000 1.002 138 H CA -1.885 54.203 56.048 0.067 0.000 1.460 138 H CB 0.637 30.435 29.762 0.060 0.000 1.493 138 H HN 0.179 nan 8.280 nan 0.000 0.559 139 P HA 0.057 nan 4.420 nan 0.000 0.269 139 P C -0.543 176.661 177.300 -0.160 0.000 1.215 139 P CA 0.032 63.039 63.100 -0.155 0.000 0.780 139 P CB 0.793 32.399 31.700 -0.158 0.000 0.898 140 L N 3.310 124.492 121.223 -0.069 0.000 2.323 140 L HA 0.448 4.791 4.340 0.005 0.000 0.265 140 L C -1.753 175.093 176.870 -0.039 0.000 1.012 140 L CA -2.225 52.592 54.840 -0.039 0.000 0.820 140 L CB 1.924 43.977 42.059 -0.010 0.000 1.334 140 L HN 0.279 nan 8.230 nan 0.000 0.427 141 P HA -0.001 nan 4.420 nan 0.000 0.251 141 P C -0.791 176.500 177.300 -0.014 0.000 1.624 141 P CA 0.635 63.719 63.100 -0.026 0.000 0.907 141 P CB -0.255 31.431 31.700 -0.024 0.000 1.867 142 D N -2.526 117.868 120.400 -0.011 0.000 2.649 142 D HA 0.022 4.665 4.640 0.005 0.000 0.507 142 D C 1.112 177.420 176.300 0.013 0.000 1.091 142 D CA 0.631 54.633 54.000 0.004 0.000 1.076 142 D CB -0.725 40.079 40.800 0.007 0.000 1.647 142 D HN 0.224 nan 8.370 nan 0.000 0.356 143 G N 0.400 109.203 108.800 0.004 0.000 2.259 143 G HA2 -0.161 3.802 3.960 0.005 0.000 0.217 143 G HA3 -0.161 3.802 3.960 0.005 0.000 0.217 143 G C 0.379 175.289 174.900 0.018 0.000 1.001 143 G CA 0.308 45.417 45.100 0.015 0.000 0.627 143 G HN 1.180 nan 8.290 nan 0.000 0.501 144 S N 1.156 116.859 115.700 0.006 0.000 2.576 144 S HA 0.582 5.055 4.470 0.005 0.000 0.276 144 S C 0.661 175.259 174.600 -0.003 0.000 1.339 144 S CA 0.819 59.015 58.200 -0.006 0.000 1.039 144 S CB 1.517 64.693 63.200 -0.040 0.000 0.902 144 S HN 1.623 nan 8.310 nan 0.000 0.516 145 T N -0.740 113.819 114.554 0.009 0.000 2.849 145 T HA 0.774 5.127 4.350 0.005 0.000 0.276 145 T C 0.179 174.874 174.700 -0.009 0.000 0.971 145 T CA -0.031 62.082 62.100 0.022 0.000 0.949 145 T CB 0.755 69.667 68.868 0.074 0.000 1.093 145 T HN 1.814 nan 8.240 nan 0.000 0.545 146 S N -0.645 115.055 115.700 -0.000 0.000 2.683 146 S HA 0.441 4.914 4.470 0.005 0.000 0.264 146 S C -1.546 173.054 174.600 -0.000 0.000 1.066 146 S CA -1.266 56.919 58.200 -0.024 0.000 0.846 146 S CB -0.116 63.088 63.200 0.007 0.000 1.114 146 S HN 0.943 nan 8.310 nan 0.000 0.476 147 L N 0.880 122.092 121.223 -0.018 0.000 2.343 147 L HA 0.969 5.312 4.340 0.005 0.000 0.275 147 L C 0.336 177.230 176.870 0.040 0.000 1.056 147 L CA -0.718 54.116 54.840 -0.010 0.000 0.804 147 L CB 1.021 43.042 42.059 -0.063 0.000 1.203 147 L HN 1.101 nan 8.230 nan 0.000 0.440 148 A N 1.527 124.334 122.820 -0.023 0.000 2.569 148 A HA 0.776 5.100 4.320 0.005 0.000 0.290 148 A C -1.733 175.683 177.584 -0.279 0.000 1.136 148 A CA -0.398 51.552 52.037 -0.145 0.000 0.710 148 A CB 1.671 20.572 19.000 -0.164 0.000 1.303 148 A HN 0.557 nan 8.150 nan 0.000 0.413 149 F N 1.416 120.865 119.950 -0.835 0.000 2.434 149 F HA 0.533 5.063 4.527 0.005 0.000 0.367 149 F C -0.947 174.496 175.800 -0.596 0.000 1.093 149 F CA -0.907 56.587 58.000 -0.843 0.000 1.085 149 F CB 0.803 38.846 39.000 -1.595 0.000 1.322 149 F HN 0.377 nan 8.300 nan 0.000 0.452 150 L N 7.378 128.207 121.223 -0.657 0.000 2.401 150 L HA 0.196 4.539 4.340 0.005 0.000 0.283 150 L C 1.649 178.155 176.870 -0.607 0.000 1.151 150 L CA -0.172 54.378 54.840 -0.484 0.000 0.942 150 L CB 0.642 42.532 42.059 -0.282 0.000 1.283 150 L HN 0.681 nan 8.230 nan 0.000 0.442 151 K N 0.876 120.924 120.400 -0.587 0.000 2.218 151 K HA -0.181 4.142 4.320 0.005 0.000 0.205 151 K C 1.646 178.070 176.600 -0.292 0.000 1.046 151 K CA 1.449 57.438 56.287 -0.496 0.000 0.933 151 K CB 0.304 32.640 32.500 -0.274 0.000 0.728 151 K HN 0.614 nan 8.250 nan 0.000 0.454 152 S N 0.820 116.404 115.700 -0.192 0.000 2.309 152 S HA -0.060 4.413 4.470 0.005 0.000 0.206 152 S C -0.037 174.486 174.600 -0.128 0.000 1.028 152 S CA 0.405 58.537 58.200 -0.114 0.000 0.972 152 S CB -0.373 62.799 63.200 -0.046 0.000 0.961 152 S HN 0.339 nan 8.310 nan 0.000 0.449 153 D N 1.808 122.137 120.400 -0.118 0.000 2.703 153 D HA 0.100 4.743 4.640 0.005 0.000 0.225 153 D C 0.847 177.089 176.300 -0.097 0.000 1.119 153 D CA 0.343 54.288 54.000 -0.092 0.000 0.845 153 D CB 0.031 40.779 40.800 -0.088 0.000 1.182 153 D HN 0.167 nan 8.370 nan 0.000 0.493 154 L N 1.796 122.990 121.223 -0.049 0.000 5.009 154 L HA -0.397 3.946 4.340 0.005 0.000 0.408 154 L C 0.821 177.685 176.870 -0.011 0.000 1.957 154 L CA 2.528 57.354 54.840 -0.023 0.000 1.825 154 L CB -1.674 40.380 42.059 -0.008 0.000 1.695 154 L HN 0.718 nan 8.230 nan 0.000 0.623 155 A N 0.089 122.881 122.820 -0.046 0.000 2.608 155 A HA 0.387 4.710 4.320 0.005 0.000 0.239 155 A C 1.500 179.088 177.584 0.006 0.000 1.018 155 A CA 1.390 53.409 52.037 -0.031 0.000 0.766 155 A CB -1.106 17.796 19.000 -0.163 0.000 0.928 155 A HN 2.350 nan 8.150 nan 0.000 0.512 156 G N 0.564 109.405 108.800 0.069 0.000 2.526 156 G HA2 0.221 4.184 3.960 0.005 0.000 0.225 156 G HA3 0.221 4.184 3.960 0.005 0.000 0.225 156 G C -0.412 174.528 174.900 0.067 0.000 1.120 156 G CA -0.173 44.967 45.100 0.065 0.000 0.904 156 G HN 1.819 nan 8.290 nan 0.000 0.498 157 V N -0.265 119.708 119.914 0.098 0.000 2.891 157 V HA 0.448 4.571 4.120 0.005 0.000 0.304 157 V C -0.001 176.087 176.094 -0.009 0.000 1.171 157 V CA -0.556 61.766 62.300 0.036 0.000 0.943 157 V CB 2.112 33.938 31.823 0.006 0.000 1.037 157 V HN 0.657 nan 8.190 nan 0.000 0.427 158 D N 5.220 125.599 120.400 -0.035 0.000 2.450 158 D HA 0.197 4.840 4.640 0.005 0.000 0.247 158 D C -2.283 173.909 176.300 -0.181 0.000 1.162 158 D CA -0.475 53.468 54.000 -0.095 0.000 0.879 158 D CB 1.125 41.899 40.800 -0.043 0.000 1.163 158 D HN 0.294 nan 8.370 nan 0.000 0.472 159 P HA 0.036 nan 4.420 nan 0.000 0.261 159 P C -0.458 176.763 177.300 -0.132 0.000 1.203 159 P CA -0.292 62.627 63.100 -0.303 0.000 0.767 159 P CB 0.686 32.153 31.700 -0.388 0.000 0.785 181 I N 2.010 122.583 120.570 0.005 0.000 2.145 181 I HA -0.314 3.859 4.170 0.005 0.000 0.244 181 I C 2.321 178.531 176.117 0.155 0.000 1.075 181 I CA 2.221 63.552 61.300 0.052 0.000 1.332 181 I CB -0.358 37.666 38.000 0.041 0.000 1.033 181 I HN 0.503 nan 8.210 nan 0.000 0.410 182 I N 0.151 120.781 120.570 0.100 0.000 2.208 182 I HA -0.275 3.899 4.170 0.005 0.000 0.245 182 I C 2.418 178.623 176.117 0.146 0.000 1.097 182 I CA 1.553 62.934 61.300 0.135 0.000 1.363 182 I CB -0.757 37.285 38.000 0.070 0.000 1.051 182 I HN 0.260 nan 8.210 nan 0.000 0.413 183 E N 1.026 121.275 120.200 0.081 0.000 2.072 183 E HA -0.212 4.141 4.350 0.005 0.000 0.191 183 E C 1.814 178.448 176.600 0.056 0.000 0.985 183 E CA 1.198 57.636 56.400 0.062 0.000 0.801 183 E CB -0.392 29.327 29.700 0.032 0.000 0.750 183 E HN 0.389 nan 8.360 nan 0.000 0.452 184 N N -0.010 118.706 118.700 0.027 0.000 2.036 184 N HA -0.264 4.479 4.740 0.005 0.000 0.199 184 N C 1.536 177.028 175.510 -0.030 0.000 1.036 184 N CA 1.705 54.732 53.050 -0.038 0.000 0.870 184 N CB -0.379 38.038 38.487 -0.118 0.000 1.055 184 N HN 0.235 nan 8.380 nan 0.000 0.436 185 Y N 0.128 120.432 120.300 0.006 0.000 2.181 185 Y HA -0.082 4.471 4.550 0.005 0.000 0.288 185 Y C 2.610 178.531 175.900 0.036 0.000 1.146 185 Y CA 1.479 59.590 58.100 0.019 0.000 1.164 185 Y CB -0.098 38.374 38.460 0.019 0.000 0.982 185 Y HN 0.081 nan 8.280 nan 0.000 0.515 186 R N -0.752 119.872 120.500 0.207 0.000 2.081 186 R HA -0.199 4.144 4.340 0.005 0.000 0.235 186 R C 2.182 178.541 176.300 0.098 0.000 1.131 186 R CA 1.634 57.819 56.100 0.142 0.000 0.960 186 R CB -0.236 30.135 30.300 0.117 0.000 0.856 186 R HN 0.220 nan 8.270 nan 0.000 0.436 187 Q N -0.067 119.777 119.800 0.073 0.000 2.107 187 Q HA 0.012 4.355 4.340 0.005 0.000 0.195 187 Q C 1.289 177.311 176.000 0.036 0.000 0.964 187 Q CA 1.444 57.274 55.803 0.046 0.000 0.833 187 Q CB 0.248 29.003 28.738 0.029 0.000 0.910 187 Q HN 0.280 nan 8.270 nan 0.000 0.465 188 N N -0.308 118.405 118.700 0.021 0.000 2.335 188 N HA 0.072 4.815 4.740 0.005 0.000 0.197 188 N C 0.172 175.695 175.510 0.021 0.000 1.045 188 N CA 0.236 53.290 53.050 0.006 0.000 0.928 188 N CB -0.358 38.113 38.487 -0.027 0.000 1.118 188 N HN 0.166 nan 8.380 nan 0.000 0.471 189 I N 2.945 123.517 120.570 0.003 0.000 2.769 189 I HA -0.079 4.094 4.170 0.005 0.000 0.285 189 I C 1.102 177.284 176.117 0.107 0.000 1.173 189 I CA -0.129 61.190 61.300 0.032 0.000 1.389 189 I CB -0.132 37.846 38.000 -0.036 0.000 1.404 189 I HN 0.223 nan 8.210 nan 0.000 0.544 190 S N 4.311 120.073 115.700 0.104 0.000 2.671 190 S HA 0.223 4.696 4.470 0.005 0.000 0.272 190 S C 0.931 175.622 174.600 0.152 0.000 1.174 190 S CA -0.610 57.664 58.200 0.123 0.000 1.004 190 S CB 1.280 64.545 63.200 0.110 0.000 1.077 190 S HN 0.658 nan 8.310 nan 0.000 0.553 191 E N 0.207 120.503 120.200 0.160 0.000 2.106 191 E HA -0.108 4.245 4.350 0.005 0.000 0.192 191 E C 1.809 178.568 176.600 0.265 0.000 0.984 191 E CA 1.040 57.547 56.400 0.177 0.000 0.806 191 E CB -0.018 29.800 29.700 0.197 0.000 0.750 191 E HN 0.613 nan 8.360 nan 0.000 0.458 192 E N 0.519 120.892 120.200 0.289 0.000 2.299 192 E HA -0.108 4.245 4.350 0.005 0.000 0.193 192 E C 1.252 178.010 176.600 0.262 0.000 0.998 192 E CA 0.412 57.016 56.400 0.340 0.000 0.851 192 E CB 0.115 29.948 29.700 0.222 0.000 0.795 192 E HN 0.218 nan 8.360 nan 0.000 0.492 193 D N 0.702 121.216 120.400 0.190 0.000 2.178 193 D HA -0.114 4.529 4.640 0.005 0.000 0.202 193 D C 1.844 178.252 176.300 0.180 0.000 0.974 193 D CA 0.442 54.534 54.000 0.152 0.000 0.841 193 D CB 0.122 40.985 40.800 0.105 0.000 0.953 193 D HN 0.105 nan 8.370 nan 0.000 0.478 194 L N -1.065 120.272 121.223 0.191 0.000 2.179 194 L HA 0.050 4.393 4.340 0.005 0.000 0.208 194 L C 1.802 178.753 176.870 0.135 0.000 1.096 194 L CA 1.109 56.061 54.840 0.188 0.000 0.779 194 L CB -0.563 41.576 42.059 0.132 0.000 0.922 194 L HN 0.083 nan 8.230 nan 0.000 0.443 195 W N -0.768 120.617 121.300 0.142 0.000 2.374 195 W HA -0.138 4.525 4.660 0.005 0.000 0.288 195 W C 2.368 178.939 176.519 0.087 0.000 1.218 195 W CA 1.225 58.632 57.345 0.103 0.000 1.245 195 W CB -0.049 29.466 29.460 0.092 0.000 1.126 195 W HN 0.240 nan 8.180 nan 0.000 0.545 196 A N -0.283 122.736 122.820 0.332 0.000 1.911 196 A HA -0.106 4.217 4.320 0.005 0.000 0.212 196 A C 1.760 179.483 177.584 0.231 0.000 1.189 196 A CA 1.241 53.425 52.037 0.246 0.000 0.639 196 A CB -0.741 18.372 19.000 0.189 0.000 0.839 196 A HN 0.160 nan 8.150 nan 0.000 0.449 197 N N 0.165 118.995 118.700 0.217 0.000 2.094 197 N HA -0.177 4.566 4.740 0.005 0.000 0.191 197 N C 1.604 177.286 175.510 0.288 0.000 1.023 197 N CA 1.692 54.895 53.050 0.255 0.000 0.857 197 N CB -0.505 38.165 38.487 0.304 0.000 1.013 197 N HN 0.479 nan 8.380 nan 0.000 0.426 198 L N 1.412 122.656 121.223 0.036 0.000 2.044 198 L HA -0.047 4.296 4.340 0.005 0.000 0.205 198 L C 2.171 179.040 176.870 -0.002 0.000 1.075 198 L CA 1.748 56.321 54.840 -0.446 0.000 0.747 198 L CB -0.855 40.751 42.059 -0.755 0.000 0.903 198 L HN 0.242 nan 8.230 nan 0.000 0.435 199 E N -1.461 118.824 120.200 0.141 0.000 2.118 199 E HA -0.342 4.011 4.350 0.005 0.000 0.195 199 E C 2.224 178.906 176.600 0.137 0.000 0.992 199 E CA 1.604 58.092 56.400 0.147 0.000 0.804 199 E CB -0.626 29.177 29.700 0.171 0.000 0.741 199 E HN 0.634 nan 8.360 nan 0.000 0.458 200 Y N 0.341 120.698 120.300 0.095 0.000 2.081 200 Y HA -0.308 4.245 4.550 0.005 0.000 0.280 200 Y C 1.997 177.954 175.900 0.094 0.000 1.163 200 Y CA 2.385 60.542 58.100 0.094 0.000 1.135 200 Y CB -0.610 37.922 38.460 0.121 0.000 0.970 200 Y HN 0.234 nan 8.280 nan 0.000 0.498 201 F N 0.824 120.866 119.950 0.153 0.000 2.026 201 F HA -0.315 4.215 4.527 0.005 0.000 0.296 201 F C 2.228 177.950 175.800 -0.131 0.000 1.133 201 F CA 2.385 60.405 58.000 0.033 0.000 1.188 201 F CB -0.582 38.460 39.000 0.071 0.000 0.968 201 F HN 0.142 nan 8.300 nan 0.000 0.476 202 I N -0.444 119.940 120.570 -0.310 0.000 2.454 202 I HA -0.172 4.001 4.170 0.005 0.000 0.254 202 I C 1.902 177.776 176.117 -0.404 0.000 1.156 202 I CA 1.542 62.553 61.300 -0.482 0.000 1.433 202 I CB -0.950 36.920 38.000 -0.216 0.000 1.082 202 I HN 0.072 nan 8.210 nan 0.000 0.432 203 K N 1.146 121.404 120.400 -0.237 0.000 2.283 203 K HA 0.075 4.398 4.320 0.005 0.000 0.202 203 K C 2.187 178.623 176.600 -0.273 0.000 1.048 203 K CA 1.120 57.306 56.287 -0.168 0.000 0.948 203 K CB -0.169 32.272 32.500 -0.099 0.000 0.742 203 K HN 0.564 nan 8.250 nan 0.000 0.458 204 A N 1.282 123.876 122.820 -0.377 0.000 1.935 204 A HA -0.029 4.295 4.320 0.005 0.000 0.214 204 A C 2.039 179.420 177.584 -0.338 0.000 1.178 204 A CA 0.773 52.604 52.037 -0.344 0.000 0.640 204 A CB -0.316 18.496 19.000 -0.312 0.000 0.825 204 A HN 0.376 nan 8.150 nan 0.000 0.447 205 I N -4.034 116.235 120.570 -0.502 0.000 2.731 205 I HA 0.065 4.238 4.170 0.005 0.000 0.260 205 I C 1.909 177.772 176.117 -0.425 0.000 1.138 205 I CA 0.186 61.202 61.300 -0.474 0.000 1.461 205 I CB -0.299 37.275 38.000 -0.710 0.000 1.128 205 I HN 0.016 nan 8.210 nan 0.000 0.438 206 L N 1.877 122.772 121.223 -0.545 0.000 1.991 206 L HA -0.141 4.202 4.340 0.005 0.000 0.221 206 L C 0.199 176.795 176.870 -0.457 0.000 1.079 206 L CA 2.912 57.373 54.840 -0.632 0.000 0.778 206 L CB -2.640 38.655 42.059 -1.273 0.000 0.893 206 L HN 0.226 nan 8.230 nan 0.000 0.437 207 P HA -0.127 nan 4.420 nan 0.000 0.216 207 P C 1.706 178.890 177.300 -0.193 0.000 1.153 207 P CA 1.617 64.606 63.100 -0.184 0.000 0.858 207 P CB -0.093 31.552 31.700 -0.091 0.000 0.789 208 T N -0.534 113.908 114.554 -0.188 0.000 2.720 208 T HA -0.189 4.165 4.350 0.005 0.000 0.268 208 T C 1.873 176.469 174.700 -0.172 0.000 1.037 208 T CA 1.734 63.742 62.100 -0.152 0.000 1.144 208 T CB -0.967 67.826 68.868 -0.125 0.000 0.864 208 T HN 0.083 nan 8.240 nan 0.000 0.444 209 A N 1.227 123.917 122.820 -0.217 0.000 2.019 209 A HA -0.114 4.209 4.320 0.005 0.000 0.219 209 A C 2.201 179.590 177.584 -0.324 0.000 1.164 209 A CA 1.430 53.349 52.037 -0.198 0.000 0.644 209 A CB -0.383 18.512 19.000 -0.175 0.000 0.805 209 A HN 0.565 nan 8.150 nan 0.000 0.449 210 E N -0.472 119.444 120.200 -0.473 0.000 2.122 210 E HA -0.118 4.235 4.350 0.005 0.000 0.190 210 E C 1.927 178.284 176.600 -0.405 0.000 0.977 210 E CA 1.014 56.932 56.400 -0.802 0.000 0.820 210 E CB -0.088 29.305 29.700 -0.511 0.000 0.770 210 E HN 0.743 nan 8.360 nan 0.000 0.462 211 E N 0.826 120.889 120.200 -0.227 0.000 2.107 211 E HA -0.079 4.274 4.350 0.005 0.000 0.191 211 E C 2.030 178.577 176.600 -0.090 0.000 0.982 211 E CA 0.706 57.031 56.400 -0.125 0.000 0.809 211 E CB -0.034 29.611 29.700 -0.093 0.000 0.756 211 E HN 0.135 nan 8.360 nan 0.000 0.459 212 A N 1.145 123.908 122.820 -0.095 0.000 2.067 212 A HA 0.053 4.376 4.320 0.005 0.000 0.219 212 A C 1.801 179.373 177.584 -0.021 0.000 1.158 212 A CA 1.019 53.025 52.037 -0.051 0.000 0.661 212 A CB -0.743 18.227 19.000 -0.049 0.000 0.801 212 A HN 0.337 nan 8.150 nan 0.000 0.452 213 G N -1.183 107.600 108.800 -0.029 0.000 2.314 213 G HA2 -0.105 3.858 3.960 0.005 0.000 0.292 213 G HA3 -0.105 3.858 3.960 0.005 0.000 0.292 213 G C -0.159 174.826 174.900 0.141 0.000 1.059 213 G CA 0.249 45.413 45.100 0.107 0.000 0.982 213 G HN 0.913 nan 8.290 nan 0.000 0.505 214 V N 0.691 120.688 119.914 0.137 0.000 2.384 214 V HA 0.374 4.497 4.120 0.005 0.000 0.287 214 V C 0.602 176.846 176.094 0.249 0.000 1.020 214 V CA -0.919 61.460 62.300 0.132 0.000 0.850 214 V CB 1.802 33.655 31.823 0.050 0.000 0.987 214 V HN 0.348 nan 8.190 nan 0.000 0.436 215 K N 5.646 126.142 120.400 0.160 0.000 2.310 215 K HA 0.389 4.712 4.320 0.005 0.000 0.290 215 K C -0.240 176.458 176.600 0.164 0.000 1.077 215 K CA -0.511 55.853 56.287 0.129 0.000 0.922 215 K CB 0.663 33.182 32.500 0.032 0.000 1.057 215 K HN 0.486 nan 8.250 nan 0.000 0.479 216 M N 1.934 121.657 119.600 0.205 0.000 2.245 216 M HA 0.128 4.611 4.480 0.005 0.000 0.344 216 M C 0.213 176.749 176.300 0.394 0.000 1.170 216 M CA -0.041 55.456 55.300 0.328 0.000 1.135 216 M CB 0.367 33.159 32.600 0.321 0.000 1.574 216 M HN 0.617 nan 8.290 nan 0.000 0.452 217 A N 4.446 127.540 122.820 0.458 0.000 2.569 217 A HA 0.616 4.939 4.320 0.005 0.000 0.282 217 A C -0.675 176.892 177.584 -0.028 0.000 1.165 217 A CA -0.703 51.487 52.037 0.255 0.000 0.747 217 A CB 0.620 19.776 19.000 0.261 0.000 1.215 217 A HN 0.894 nan 8.150 nan 0.000 0.431 218 I N 2.204 122.602 120.570 -0.286 0.000 2.471 218 I HA 0.218 4.391 4.170 0.005 0.000 0.286 218 I C 0.268 176.098 176.117 -0.477 0.000 1.079 218 I CA -0.164 60.638 61.300 -0.829 0.000 1.398 218 I CB 0.397 37.818 38.000 -0.965 0.000 1.403 218 I HN 0.763 nan 8.210 nan 0.000 0.530 219 H N 8.999 127.789 119.070 -0.466 0.000 2.742 219 H HA 0.365 4.924 4.556 0.005 0.000 0.302 219 H C -2.133 172.989 175.328 -0.344 0.000 1.069 219 H CA -1.494 54.363 56.048 -0.319 0.000 1.446 219 H CB 0.702 30.363 29.762 -0.168 0.000 1.462 219 H HN 0.408 nan 8.280 nan 0.000 0.499 220 P HA -0.110 nan 4.420 nan 0.000 0.269 220 P C -0.516 176.666 177.300 -0.197 0.000 1.211 220 P CA 0.116 62.954 63.100 -0.436 0.000 0.781 220 P CB 0.887 31.904 31.700 -1.139 0.000 0.877 221 D N 0.735 120.998 120.400 -0.228 0.000 2.362 221 D HA 0.145 4.788 4.640 0.005 0.000 0.242 221 D C -0.096 176.050 176.300 -0.258 0.000 1.132 221 D CA 0.893 54.784 54.000 -0.182 0.000 0.907 221 D CB 0.522 41.226 40.800 -0.161 0.000 1.195 221 D HN 0.348 nan 8.370 nan 0.000 0.429 222 D N 1.284 121.550 120.400 -0.223 0.000 2.328 222 D HA 0.204 4.847 4.640 0.005 0.000 0.243 222 D C -2.700 173.451 176.300 -0.249 0.000 1.324 222 D CA -1.658 52.194 54.000 -0.247 0.000 0.966 222 D CB 1.532 42.272 40.800 -0.100 0.000 1.324 222 D HN -0.016 nan 8.370 nan 0.000 0.549 223 P HA 0.272 nan 4.420 nan 0.000 0.274 223 P C -2.390 174.441 177.300 -0.781 0.000 1.237 223 P CA -1.363 61.255 63.100 -0.803 0.000 0.793 223 P CB 0.320 31.239 31.700 -1.302 0.000 0.977 224 P HA 0.120 nan 4.420 nan 0.000 0.220 224 P C -1.158 176.025 177.300 -0.196 0.000 1.778 224 P CA 0.173 63.048 63.100 -0.375 0.000 0.912 224 P CB -1.012 30.551 31.700 -0.228 0.000 1.861 225 Y N -3.947 116.292 120.300 -0.103 0.000 2.662 225 Y HA 0.574 5.127 4.550 0.005 0.000 0.334 225 Y C 0.067 175.917 175.900 -0.083 0.000 1.185 225 Y CA -2.237 55.823 58.100 -0.066 0.000 1.074 225 Y CB -0.110 38.324 38.460 -0.044 0.000 1.330 225 Y HN -0.002 nan 8.280 nan 0.000 0.458 226 G N 2.034 110.951 108.800 0.195 0.000 2.202 226 G HA2 0.402 4.365 3.960 0.005 0.000 0.251 226 G HA3 0.402 4.365 3.960 0.005 0.000 0.251 226 G C -0.426 174.532 174.900 0.096 0.000 1.219 226 G CA 0.247 45.409 45.100 0.102 0.000 0.943 226 G HN 0.845 nan 8.290 nan 0.000 0.465 227 I N -0.984 119.569 120.570 -0.027 0.000 3.108 227 I HA 0.704 4.877 4.170 0.005 0.000 0.312 227 I C 0.373 176.442 176.117 -0.079 0.000 1.095 227 I CA -1.373 59.812 61.300 -0.192 0.000 1.000 227 I CB 1.485 39.120 38.000 -0.609 0.000 1.229 227 I HN 0.421 nan 8.210 nan 0.000 0.454 228 F N 1.824 121.790 119.950 0.027 0.000 2.987 228 F HA -0.215 4.315 4.527 0.005 0.000 0.309 228 F C 1.583 177.410 175.800 0.045 0.000 0.724 228 F CA 1.369 59.377 58.000 0.014 0.000 1.079 228 F CB -2.173 36.812 39.000 -0.025 0.000 1.432 228 F HN 1.126 nan 8.300 nan 0.000 0.351 229 G N -0.824 108.093 108.800 0.195 0.000 2.199 229 G HA2 -0.316 3.647 3.960 0.005 0.000 0.254 229 G HA3 -0.316 3.647 3.960 0.005 0.000 0.254 229 G C 0.263 175.247 174.900 0.141 0.000 0.982 229 G CA 0.084 45.272 45.100 0.147 0.000 0.632 229 G HN 0.513 nan 8.290 nan 0.000 0.529 230 L N 2.123 123.434 121.223 0.147 0.000 2.436 230 L HA 0.520 4.863 4.340 0.005 0.000 0.265 230 L C -1.541 175.357 176.870 0.048 0.000 1.168 230 L CA -1.909 52.975 54.840 0.074 0.000 0.815 230 L CB 0.795 42.889 42.059 0.057 0.000 1.109 230 L HN 0.023 nan 8.230 nan 0.000 0.462 231 P HA 0.542 nan 4.420 nan 0.000 0.287 231 P C -1.411 175.885 177.300 -0.008 0.000 1.279 231 P CA -0.965 62.161 63.100 0.043 0.000 0.867 231 P CB 1.602 33.359 31.700 0.095 0.000 1.127 232 R N 0.676 121.178 120.500 0.003 0.000 2.628 232 R HA 0.504 4.847 4.340 0.005 0.000 0.288 232 R C 0.660 176.940 176.300 -0.034 0.000 0.980 232 R CA -0.462 55.618 56.100 -0.033 0.000 0.891 232 R CB 1.267 31.545 30.300 -0.036 0.000 1.188 232 R HN 0.478 nan 8.270 nan 0.000 0.450 233 I N -1.162 119.334 120.570 -0.124 0.000 4.471 233 I HA 0.366 4.540 4.170 0.005 0.000 0.326 233 I C 0.046 176.109 176.117 -0.089 0.000 1.300 233 I CA -0.061 61.131 61.300 -0.179 0.000 1.237 233 I CB 0.623 38.191 38.000 -0.720 0.000 1.195 233 I HN 0.243 nan 8.210 nan 0.000 0.427 234 I N 4.089 124.587 120.570 -0.119 0.000 2.206 234 I HA 0.182 4.355 4.170 0.005 0.000 0.292 234 I C 0.850 177.004 176.117 0.062 0.000 1.156 234 I CA 0.232 61.513 61.300 -0.032 0.000 1.356 234 I CB -0.877 37.030 38.000 -0.155 0.000 1.494 234 I HN 0.354 nan 8.210 nan 0.000 0.601 235 T N -0.445 114.219 114.554 0.183 0.000 3.087 235 T HA 0.548 4.901 4.350 0.005 0.000 0.283 235 T C 0.611 175.478 174.700 0.279 0.000 0.956 235 T CA 0.155 62.369 62.100 0.190 0.000 0.894 235 T CB 0.966 69.907 68.868 0.122 0.000 1.160 235 T HN 0.568 nan 8.240 nan 0.000 0.532 236 G N 0.907 109.837 108.800 0.217 0.000 2.340 236 G HA2 0.374 4.337 3.960 0.005 0.000 0.299 236 G HA3 0.374 4.337 3.960 0.005 0.000 0.299 236 G C -0.139 174.698 174.900 -0.106 0.000 1.291 236 G CA 0.129 45.227 45.100 -0.003 0.000 0.841 236 G HN 0.033 nan 8.290 nan 0.000 0.500 237 Q N 0.028 119.737 119.800 -0.151 0.000 2.050 237 Q HA -0.124 4.219 4.340 0.005 0.000 0.202 237 Q C 2.320 178.236 176.000 -0.140 0.000 0.980 237 Q CA 2.986 58.677 55.803 -0.187 0.000 0.840 237 Q CB -0.235 28.377 28.738 -0.211 0.000 0.898 237 Q HN 0.649 nan 8.270 nan 0.000 0.424 238 E N 0.247 120.395 120.200 -0.087 0.000 2.085 238 E HA -0.190 4.163 4.350 0.005 0.000 0.194 238 E C 1.810 178.423 176.600 0.022 0.000 0.994 238 E CA 1.665 58.028 56.400 -0.062 0.000 0.801 238 E CB -0.949 28.730 29.700 -0.037 0.000 0.743 238 E HN 0.392 nan 8.360 nan 0.000 0.453 239 A N 1.667 124.567 122.820 0.134 0.000 1.898 239 A HA -0.042 4.281 4.320 0.005 0.000 0.216 239 A C 2.692 180.495 177.584 0.365 0.000 1.181 239 A CA 1.690 53.935 52.037 0.347 0.000 0.620 239 A CB -0.779 18.504 19.000 0.471 0.000 0.819 239 A HN 0.148 nan 8.150 nan 0.000 0.442 240 V N 0.278 120.325 119.914 0.222 0.000 2.324 240 V HA -0.324 3.799 4.120 0.005 0.000 0.250 240 V C 2.489 178.780 176.094 0.329 0.000 1.060 240 V CA 2.462 64.916 62.300 0.256 0.000 1.042 240 V CB -0.854 31.047 31.823 0.130 0.000 0.650 240 V HN 0.762 nan 8.190 nan 0.000 0.450 241 E N 0.140 120.457 120.200 0.195 0.000 2.072 241 E HA -0.226 4.127 4.350 0.005 0.000 0.190 241 E C 2.522 179.190 176.600 0.113 0.000 0.982 241 E CA 0.964 57.463 56.400 0.165 0.000 0.803 241 E CB -0.097 29.568 29.700 -0.059 0.000 0.755 241 E HN 0.459 nan 8.360 nan 0.000 0.453 242 R N -0.212 120.315 120.500 0.046 0.000 2.092 242 R HA -0.141 4.202 4.340 0.005 0.000 0.231 242 R C 2.288 178.619 176.300 0.051 0.000 1.119 242 R CA 1.255 57.294 56.100 -0.101 0.000 0.970 242 R CB -0.355 29.671 30.300 -0.457 0.000 0.864 242 R HN 0.244 nan 8.270 nan 0.000 0.440 243 F N 1.002 121.070 119.950 0.198 0.000 2.113 243 F HA -0.187 4.343 4.527 0.005 0.000 0.297 243 F C 1.720 177.647 175.800 0.211 0.000 1.103 243 F CA 1.045 59.248 58.000 0.338 0.000 1.248 243 F CB -0.253 38.974 39.000 0.379 0.000 0.999 243 F HN -0.028 nan 8.300 nan 0.000 0.475 244 L N 1.157 122.463 121.223 0.140 0.000 2.046 244 L HA -0.230 4.113 4.340 0.005 0.000 0.208 244 L C 2.189 179.013 176.870 -0.076 0.000 1.077 244 L CA 1.501 56.347 54.840 0.011 0.000 0.747 244 L CB -1.585 40.575 42.059 0.169 0.000 0.896 244 L HN 0.260 nan 8.230 nan 0.000 0.432 245 N N -0.442 118.243 118.700 -0.025 0.000 2.364 245 N HA -0.131 4.612 4.740 0.005 0.000 0.183 245 N C 1.947 177.413 175.510 -0.074 0.000 1.022 245 N CA 0.686 53.711 53.050 -0.042 0.000 0.883 245 N CB -0.044 38.424 38.487 -0.031 0.000 0.965 245 N HN 0.347 nan 8.380 nan 0.000 0.438 246 L N -0.817 120.344 121.223 -0.104 0.000 2.089 246 L HA -0.184 4.159 4.340 0.005 0.000 0.213 246 L C 0.106 176.970 176.870 -0.011 0.000 1.079 246 L CA 1.253 56.047 54.840 -0.075 0.000 0.758 246 L CB -0.083 41.895 42.059 -0.135 0.000 0.891 246 L HN 0.209 nan 8.230 nan 0.000 0.433 247 Y N -0.716 119.468 120.300 -0.192 0.000 2.265 247 Y HA 0.178 4.731 4.550 0.005 0.000 0.325 247 Y C -1.055 174.775 175.900 -0.117 0.000 1.190 247 Y CA -1.670 56.344 58.100 -0.143 0.000 1.224 247 Y CB 0.512 38.878 38.460 -0.158 0.000 1.200 247 Y HN -0.151 nan 8.280 nan 0.000 0.421 248 D N 3.624 123.980 120.400 -0.072 0.000 2.383 248 D HA 0.401 5.044 4.640 0.005 0.000 0.245 248 D C -0.746 175.587 176.300 0.054 0.000 1.263 248 D CA 1.046 55.037 54.000 -0.015 0.000 0.936 248 D CB 0.540 41.300 40.800 -0.066 0.000 1.053 248 D HN 0.406 nan 8.370 nan 0.000 0.507 249 S N 2.304 118.086 115.700 0.138 0.000 2.578 249 S HA 0.131 4.604 4.470 0.005 0.000 0.272 249 S C 0.660 175.329 174.600 0.115 0.000 1.145 249 S CA -0.658 57.640 58.200 0.164 0.000 0.835 249 S CB 0.996 64.392 63.200 0.326 0.000 1.104 249 S HN 0.341 nan 8.310 nan 0.000 0.458 250 E N 0.785 121.016 120.200 0.051 0.000 2.150 250 E HA -0.143 4.210 4.350 0.005 0.000 0.193 250 E C 0.797 177.378 176.600 -0.031 0.000 0.985 250 E CA 1.175 57.566 56.400 -0.015 0.000 0.814 250 E CB -0.223 29.414 29.700 -0.104 0.000 0.752 250 E HN 0.707 nan 8.360 nan 0.000 0.466 251 H N -0.028 119.076 119.070 0.057 0.000 2.543 251 H HA -0.038 4.521 4.556 0.005 0.000 0.286 251 H C 0.677 176.025 175.328 0.034 0.000 1.037 251 H CA 0.715 56.779 56.048 0.026 0.000 1.250 251 H CB 0.044 29.790 29.762 -0.026 0.000 1.373 251 H HN -0.056 nan 8.280 nan 0.000 0.580 252 N N 0.746 119.536 118.700 0.150 0.000 2.918 252 N HA 0.177 4.920 4.740 0.005 0.000 0.270 252 N C -0.363 175.294 175.510 0.246 0.000 1.536 252 N CA -0.174 52.968 53.050 0.152 0.000 0.877 252 N CB 0.280 38.782 38.487 0.025 0.000 1.190 252 N HN 0.275 nan 8.380 nan 0.000 0.492 253 G N 0.448 109.428 108.800 0.299 0.000 2.705 253 G HA2 0.602 4.565 3.960 0.005 0.000 0.299 253 G HA3 0.602 4.565 3.960 0.005 0.000 0.299 253 G C -0.091 175.017 174.900 0.346 0.000 1.315 253 G CA -0.796 44.487 45.100 0.304 0.000 1.045 253 G HN 0.436 nan 8.290 nan 0.000 0.517 254 I N -2.994 117.698 120.570 0.204 0.000 2.707 254 I HA 0.628 4.802 4.170 0.005 0.000 0.309 254 I C -0.422 175.708 176.117 0.021 0.000 1.001 254 I CA -0.749 60.577 61.300 0.044 0.000 1.129 254 I CB 2.261 40.267 38.000 0.010 0.000 1.308 254 I HN 0.214 nan 8.210 nan 0.000 0.466 255 T N 5.441 119.932 114.554 -0.107 0.000 2.811 255 T HA 0.279 4.632 4.350 0.005 0.000 0.309 255 T C -0.013 174.463 174.700 -0.373 0.000 1.005 255 T CA -0.230 61.739 62.100 -0.217 0.000 0.955 255 T CB 0.263 68.906 68.868 -0.375 0.000 0.970 255 T HN 0.560 nan 8.240 nan 0.000 0.496 256 M N 4.426 123.860 119.600 -0.277 0.000 2.522 256 M HA 0.166 4.649 4.480 0.005 0.000 0.333 256 M C -0.025 176.044 176.300 -0.384 0.000 1.632 256 M CA -0.985 54.176 55.300 -0.232 0.000 1.293 256 M CB -0.866 31.603 32.600 -0.219 0.000 1.857 256 M HN 0.639 nan 8.290 nan 0.000 0.456 257 C N 7.624 126.657 119.300 -0.446 0.000 2.203 257 C HA 0.349 4.812 4.460 0.005 0.000 0.413 257 C C 1.904 176.736 174.990 -0.264 0.000 1.054 257 C CA -0.061 58.663 59.018 -0.489 0.000 1.496 257 C CB -2.083 25.207 27.740 -0.750 0.000 1.573 257 C HN 0.909 nan 8.230 nan 0.000 0.498 258 V N 3.655 123.483 119.914 -0.145 0.000 2.311 258 V HA -0.142 3.982 4.120 0.005 0.000 0.256 258 V C 2.242 178.278 176.094 -0.096 0.000 1.077 258 V CA 2.831 65.096 62.300 -0.058 0.000 1.067 258 V CB -1.479 30.323 31.823 -0.035 0.000 0.659 258 V HN 0.738 nan 8.190 nan 0.000 0.451 259 G N -1.034 107.673 108.800 -0.155 0.000 2.471 259 G HA2 -0.124 3.839 3.960 0.005 0.000 0.219 259 G HA3 -0.124 3.839 3.960 0.005 0.000 0.219 259 G C 1.563 176.258 174.900 -0.340 0.000 1.125 259 G CA 1.026 45.996 45.100 -0.216 0.000 0.775 259 G HN 0.608 nan 8.290 nan 0.000 0.548 260 S N -0.376 115.107 115.700 -0.361 0.000 2.327 260 S HA 0.038 4.511 4.470 0.005 0.000 0.213 260 S C 1.933 176.275 174.600 -0.431 0.000 1.032 260 S CA 0.411 58.330 58.200 -0.469 0.000 0.960 260 S CB -0.509 62.401 63.200 -0.482 0.000 0.900 260 S HN 0.462 nan 8.310 nan 0.000 0.469 261 Y N 1.785 121.929 120.300 -0.260 0.000 2.102 261 Y HA -0.278 4.275 4.550 0.005 0.000 0.280 261 Y C 2.530 178.316 175.900 -0.191 0.000 1.178 261 Y CA 0.999 58.977 58.100 -0.202 0.000 1.146 261 Y CB -0.309 38.053 38.460 -0.163 0.000 0.968 261 Y HN 0.319 nan 8.280 nan 0.000 0.504 262 A N -1.288 121.506 122.820 -0.043 0.000 2.235 262 A HA -0.020 4.303 4.320 0.005 0.000 0.208 262 A C 1.987 179.459 177.584 -0.186 0.000 1.172 262 A CA 0.955 52.945 52.037 -0.078 0.000 0.786 262 A CB -0.520 18.447 19.000 -0.055 0.000 0.804 262 A HN 0.323 nan 8.150 nan 0.000 0.479 263 S N -0.007 115.466 115.700 -0.379 0.000 2.561 263 S HA -0.026 4.447 4.470 0.005 0.000 0.225 263 S C 0.323 174.799 174.600 -0.206 0.000 0.977 263 S CA 0.486 58.297 58.200 -0.648 0.000 0.926 263 S CB -0.115 62.157 63.200 -1.546 0.000 0.769 263 S HN 0.673 nan 8.310 nan 0.000 0.533 264 D N 0.321 120.688 120.400 -0.054 0.000 2.462 264 D HA 0.330 4.973 4.640 0.005 0.000 0.245 264 D C -2.244 174.090 176.300 0.058 0.000 1.122 264 D CA -2.441 51.632 54.000 0.122 0.000 0.864 264 D CB 1.688 42.642 40.800 0.256 0.000 1.098 264 D HN -0.148 nan 8.370 nan 0.000 0.541 265 P HA -0.136 nan 4.420 nan 0.000 0.220 265 P C 1.100 178.421 177.300 0.036 0.000 1.144 265 P CA 0.911 64.037 63.100 0.044 0.000 0.800 265 P CB 0.282 32.016 31.700 0.056 0.000 0.772 266 K N -0.979 119.444 120.400 0.040 0.000 2.362 266 K HA -0.104 4.219 4.320 0.005 0.000 0.202 266 K C 0.275 176.887 176.600 0.021 0.000 1.045 266 K CA 0.759 57.064 56.287 0.030 0.000 0.936 266 K CB -0.201 32.321 32.500 0.036 0.000 0.747 266 K HN 0.201 nan 8.250 nan 0.000 0.467 267 N N 1.326 120.041 118.700 0.024 0.000 2.430 267 N HA 0.028 4.771 4.740 0.005 0.000 0.292 267 N C -1.396 174.109 175.510 -0.007 0.000 1.051 267 N CA -0.261 52.792 53.050 0.004 0.000 0.917 267 N CB 1.727 40.231 38.487 0.027 0.000 1.164 267 N HN 0.088 nan 8.380 nan 0.000 0.484 268 D N 1.238 121.620 120.400 -0.030 0.000 2.460 268 D HA 0.148 4.791 4.640 0.005 0.000 0.232 268 D C 1.486 177.756 176.300 -0.049 0.000 1.079 268 D CA -0.851 53.134 54.000 -0.025 0.000 0.864 268 D CB 0.805 41.595 40.800 -0.017 0.000 1.048 268 D HN 0.247 nan 8.370 nan 0.000 0.523 269 V N 2.708 122.599 119.914 -0.038 0.000 2.380 269 V HA -0.283 3.840 4.120 0.005 0.000 0.251 269 V C 2.101 178.164 176.094 -0.052 0.000 1.063 269 V CA 1.232 63.501 62.300 -0.052 0.000 1.055 269 V CB -1.094 30.718 31.823 -0.018 0.000 0.657 269 V HN 0.610 nan 8.190 nan 0.000 0.455 270 L N 0.568 121.777 121.223 -0.023 0.000 1.970 270 L HA -0.159 4.184 4.340 0.005 0.000 0.212 270 L C 3.051 179.913 176.870 -0.014 0.000 1.071 270 L CA 2.192 57.026 54.840 -0.010 0.000 0.751 270 L CB -1.003 41.063 42.059 0.011 0.000 0.889 270 L HN 0.465 nan 8.230 nan 0.000 0.432 271 A N -0.885 121.927 122.820 -0.013 0.000 1.930 271 A HA -0.203 4.120 4.320 0.005 0.000 0.217 271 A C 2.301 179.883 177.584 -0.003 0.000 1.175 271 A CA 1.375 53.412 52.037 -0.001 0.000 0.627 271 A CB -0.417 18.578 19.000 -0.007 0.000 0.815 271 A HN 0.322 nan 8.150 nan 0.000 0.443 272 M N -0.645 118.922 119.600 -0.056 0.000 2.065 272 M HA -0.168 4.315 4.480 0.005 0.000 0.259 272 M C 2.303 178.553 176.300 -0.082 0.000 1.069 272 M CA 2.244 57.486 55.300 -0.096 0.000 1.110 272 M CB -0.629 31.823 32.600 -0.246 0.000 1.328 272 M HN 0.503 nan 8.290 nan 0.000 0.405 273 T N -0.353 114.136 114.554 -0.107 0.000 2.652 273 T HA -0.236 4.117 4.350 0.005 0.000 0.267 273 T C 1.543 176.150 174.700 -0.155 0.000 1.039 273 T CA 1.921 63.939 62.100 -0.137 0.000 1.153 273 T CB -0.373 68.421 68.868 -0.124 0.000 0.863 273 T HN 0.485 nan 8.240 nan 0.000 0.428 274 E N -0.090 120.048 120.200 -0.104 0.000 2.031 274 E HA -0.204 4.149 4.350 0.005 0.000 0.193 274 E C 2.042 178.530 176.600 -0.187 0.000 0.994 274 E CA 1.171 57.483 56.400 -0.147 0.000 0.800 274 E CB -0.374 29.320 29.700 -0.010 0.000 0.752 274 E HN 0.583 nan 8.360 nan 0.000 0.447 275 Y N 1.007 121.221 120.300 -0.143 0.000 2.030 275 Y HA -0.358 4.195 4.550 0.005 0.000 0.272 275 Y C 2.091 177.906 175.900 -0.141 0.000 1.185 275 Y CA 2.371 60.399 58.100 -0.121 0.000 1.120 275 Y CB -1.013 37.390 38.460 -0.096 0.000 0.955 275 Y HN 0.153 nan 8.280 nan 0.000 0.495 276 A N 0.251 122.870 122.820 -0.335 0.000 1.917 276 A HA -0.196 4.127 4.320 0.005 0.000 0.219 276 A C 2.351 179.724 177.584 -0.351 0.000 1.182 276 A CA 2.152 53.977 52.037 -0.353 0.000 0.633 276 A CB -1.223 17.684 19.000 -0.154 0.000 0.819 276 A HN 0.606 nan 8.150 nan 0.000 0.448 277 L N -0.977 120.014 121.223 -0.387 0.000 2.044 277 L HA -0.147 4.196 4.340 0.005 0.000 0.205 277 L C 2.485 179.021 176.870 -0.557 0.000 1.075 277 L CA 1.542 56.107 54.840 -0.458 0.000 0.747 277 L CB -0.488 41.196 42.059 -0.624 0.000 0.903 277 L HN 0.278 nan 8.230 nan 0.000 0.435 278 K N -0.119 119.877 120.400 -0.673 0.000 2.189 278 K HA -0.263 4.060 4.320 0.005 0.000 0.207 278 K C 2.218 178.669 176.600 -0.247 0.000 1.046 278 K CA 1.578 57.638 56.287 -0.378 0.000 0.928 278 K CB -0.170 32.198 32.500 -0.221 0.000 0.720 278 K HN 0.213 nan 8.250 nan 0.000 0.458 279 R N 0.154 120.452 120.500 -0.338 0.000 2.290 279 R HA 0.041 4.384 4.340 0.005 0.000 0.197 279 R C -0.177 176.040 176.300 -0.138 0.000 0.913 279 R CA 0.177 56.118 56.100 -0.265 0.000 1.040 279 R CB 0.175 30.209 30.300 -0.443 0.000 0.992 279 R HN 0.237 nan 8.270 nan 0.000 0.500 280 N N 0.360 118.996 118.700 -0.108 0.000 2.771 280 N HA -0.142 4.601 4.740 0.005 0.000 0.249 280 N C -0.536 174.986 175.510 0.020 0.000 1.069 280 N CA 0.004 53.048 53.050 -0.010 0.000 0.688 280 N CB -0.074 38.416 38.487 0.006 0.000 0.928 280 N HN 0.140 nan 8.380 nan 0.000 0.551 281 R N 0.011 120.523 120.500 0.021 0.000 2.527 281 R HA 0.284 4.627 4.340 0.005 0.000 0.402 281 R C -0.276 176.087 176.300 0.105 0.000 0.933 281 R CA -0.059 56.079 56.100 0.063 0.000 1.171 281 R CB 0.420 30.743 30.300 0.038 0.000 1.612 281 R HN 0.295 nan 8.270 nan 0.000 0.546 282 I N 1.487 122.133 120.570 0.127 0.000 2.352 282 I HA 0.146 4.319 4.170 0.005 0.000 0.290 282 I C 0.631 176.993 176.117 0.407 0.000 1.036 282 I CA 0.198 61.600 61.300 0.169 0.000 1.336 282 I CB 0.817 38.790 38.000 -0.046 0.000 1.407 282 I HN 0.064 nan 8.210 nan 0.000 0.497 283 N N 5.839 124.746 118.700 0.346 0.000 2.184 283 N HA 0.300 5.043 4.740 0.005 0.000 0.206 283 N C -0.638 175.172 175.510 0.500 0.000 1.151 283 N CA -0.112 53.154 53.050 0.361 0.000 0.878 283 N CB 0.955 39.580 38.487 0.230 0.000 1.014 283 N HN 0.462 nan 8.380 nan 0.000 0.512 284 F N 0.935 121.067 119.950 0.304 0.000 2.669 284 F HA 0.314 4.844 4.527 0.005 0.000 0.315 284 F C -1.849 173.983 175.800 0.053 0.000 1.109 284 F CA -1.147 56.998 58.000 0.242 0.000 1.028 284 F CB 1.173 40.257 39.000 0.140 0.000 1.287 284 F HN -0.284 nan 8.300 nan 0.000 0.452 285 M N 5.600 125.231 119.600 0.050 0.000 2.294 285 M HA 0.394 4.877 4.480 0.005 0.000 0.335 285 M C -0.951 175.082 176.300 -0.445 0.000 1.079 285 M CA -0.442 54.663 55.300 -0.325 0.000 0.982 285 M CB 1.460 33.882 32.600 -0.296 0.000 1.651 285 M HN 0.521 nan 8.290 nan 0.000 0.437 286 H N 0.743 119.463 119.070 -0.584 0.000 2.616 286 H HA 0.593 5.153 4.556 0.005 0.000 0.353 286 H C -0.199 174.931 175.328 -0.330 0.000 1.170 286 H CA -0.880 54.889 56.048 -0.465 0.000 1.212 286 H CB 1.555 31.076 29.762 -0.402 0.000 1.653 286 H HN 0.515 nan 8.280 nan 0.000 0.537 287 T N 1.567 116.041 114.554 -0.133 0.000 3.905 287 T HA 0.232 4.585 4.350 0.005 0.000 0.227 287 T C -0.512 174.238 174.700 0.083 0.000 1.055 287 T CA -0.750 61.278 62.100 -0.120 0.000 1.607 287 T CB -0.303 68.274 68.868 -0.486 0.000 0.781 287 T HN 0.700 nan 8.240 nan 0.000 0.639 288 R N 0.905 121.420 120.500 0.024 0.000 2.604 288 R HA 0.769 5.112 4.340 0.005 0.000 0.287 288 R C -0.335 175.946 176.300 -0.032 0.000 0.970 288 R CA -0.941 55.156 56.100 -0.005 0.000 0.946 288 R CB 0.805 31.016 30.300 -0.149 0.000 1.127 288 R HN 0.007 nan 8.270 nan 0.000 0.473 289 N N 0.781 119.439 118.700 -0.070 0.000 2.476 289 N HA 0.500 5.243 4.740 0.005 0.000 0.275 289 N C -1.587 173.894 175.510 -0.049 0.000 1.190 289 N CA -0.769 52.267 53.050 -0.023 0.000 0.977 289 N CB 1.918 40.406 38.487 0.002 0.000 1.200 289 N HN 0.419 nan 8.380 nan 0.000 0.515 290 V N 0.331 120.239 119.914 -0.011 0.000 2.969 290 V HA 0.406 4.529 4.120 0.005 0.000 0.304 290 V C -0.894 175.255 176.094 0.091 0.000 1.192 290 V CA -0.582 61.734 62.300 0.026 0.000 0.962 290 V CB 2.013 33.797 31.823 -0.064 0.000 1.045 290 V HN 0.733 nan 8.190 nan 0.000 0.428 291 T N 5.005 119.672 114.554 0.188 0.000 2.795 291 T HA 0.875 5.228 4.350 0.005 0.000 0.282 291 T C -0.350 174.588 174.700 0.397 0.000 0.980 291 T CA 0.487 62.747 62.100 0.267 0.000 1.012 291 T CB 0.923 69.957 68.868 0.276 0.000 0.936 291 T HN 1.599 nan 8.240 nan 0.000 0.457 292 A N 2.903 125.936 122.820 0.355 0.000 2.609 292 A HA 0.974 5.297 4.320 0.005 0.000 0.291 292 A C -0.034 177.764 177.584 0.358 0.000 1.096 292 A CA -0.182 52.022 52.037 0.277 0.000 0.684 292 A CB 1.528 20.584 19.000 0.092 0.000 1.282 292 A HN 1.227 nan 8.150 nan 0.000 0.412 293 G N -1.362 107.572 108.800 0.223 0.000 2.604 293 G HA2 0.632 4.595 3.960 0.005 0.000 0.242 293 G HA3 0.632 4.595 3.960 0.005 0.000 0.242 293 G C 0.660 175.624 174.900 0.106 0.000 1.208 293 G CA 0.411 45.673 45.100 0.269 0.000 0.912 293 G HN 1.746 nan 8.290 nan 0.000 0.502 294 A N -0.293 122.635 122.820 0.179 0.000 2.168 294 A HA 0.145 4.468 4.320 0.005 0.000 0.215 294 A C 1.808 179.436 177.584 0.072 0.000 1.152 294 A CA 1.767 53.856 52.037 0.087 0.000 0.716 294 A CB -0.841 18.213 19.000 0.089 0.000 0.794 294 A HN 0.928 nan 8.150 nan 0.000 0.465 295 W N -1.105 120.217 121.300 0.037 0.000 2.905 295 W HA 0.382 5.045 4.660 0.005 0.000 0.251 295 W C 0.492 177.013 176.519 0.003 0.000 1.305 295 W CA 0.771 58.123 57.345 0.013 0.000 1.465 295 W CB -1.200 28.269 29.460 0.016 0.000 1.122 295 W HN 0.533 nan 8.180 nan 0.000 0.659 296 G N 1.776 110.138 108.800 -0.730 0.000 2.265 296 G HA2 0.169 4.132 3.960 0.005 0.000 0.246 296 G HA3 0.169 4.132 3.960 0.005 0.000 0.246 296 G C -1.326 172.879 174.900 -1.158 0.000 1.299 296 G CA -0.450 44.170 45.100 -0.801 0.000 1.117 296 G HN 0.756 nan 8.290 nan 0.000 0.485 297 F N -0.961 118.410 119.950 -0.966 0.000 2.678 297 F HA 0.878 5.408 4.527 0.005 0.000 0.308 297 F C -1.092 174.603 175.800 -0.175 0.000 1.118 297 F CA -0.694 56.964 58.000 -0.570 0.000 0.959 297 F CB 2.065 40.936 39.000 -0.214 0.000 1.305 297 F HN 0.812 nan 8.300 nan 0.000 0.443 298 Q N 2.243 122.275 119.800 0.387 0.000 2.284 298 Q HA 0.326 4.669 4.340 0.005 0.000 0.269 298 Q C -1.745 174.442 176.000 0.311 0.000 1.026 298 Q CA -0.646 55.369 55.803 0.353 0.000 0.831 298 Q CB 2.550 31.554 28.738 0.443 0.000 1.322 298 Q HN 0.861 nan 8.270 nan 0.000 0.419 299 E N 1.922 122.259 120.200 0.228 0.000 2.316 299 E HA 0.236 4.589 4.350 0.005 0.000 0.275 299 E C -0.481 176.154 176.600 0.058 0.000 1.029 299 E CA 0.263 56.730 56.400 0.112 0.000 0.871 299 E CB 1.125 30.869 29.700 0.074 0.000 1.022 299 E HN 0.648 nan 8.360 nan 0.000 0.418 300 T N -1.139 113.415 114.554 0.000 0.000 2.888 300 T HA 0.673 5.026 4.350 0.005 0.000 0.288 300 T C 0.165 174.789 174.700 -0.127 0.000 1.063 300 T CA -0.991 61.092 62.100 -0.029 0.000 1.010 300 T CB 1.364 70.236 68.868 0.007 0.000 1.214 300 T HN 0.487 nan 8.240 nan 0.000 0.533 301 A N 0.175 122.924 122.820 -0.117 0.000 2.577 301 A HA 0.145 4.468 4.320 0.005 0.000 0.233 301 A C 0.944 178.416 177.584 -0.186 0.000 1.076 301 A CA 0.357 52.305 52.037 -0.148 0.000 0.767 301 A CB -0.628 18.320 19.000 -0.085 0.000 1.017 301 A HN 1.063 nan 8.150 nan 0.000 0.511 302 H N 0.039 119.053 119.070 -0.094 0.000 2.428 302 H HA 0.034 4.593 4.556 0.005 0.000 0.296 302 H C 0.750 175.960 175.328 -0.197 0.000 1.062 302 H CA 0.793 56.825 56.048 -0.026 0.000 1.350 302 H CB -0.252 29.606 29.762 0.161 0.000 1.403 302 H HN 0.456 nan 8.280 nan 0.000 0.533 303 L N 2.008 122.956 121.223 -0.457 0.000 2.771 303 L HA -0.139 4.204 4.340 0.005 0.000 0.278 303 L C 1.075 177.879 176.870 -0.109 0.000 1.175 303 L CA 0.297 54.773 54.840 -0.607 0.000 0.973 303 L CB -0.095 41.687 42.059 -0.461 0.000 1.286 303 L HN 0.143 nan 8.230 nan 0.000 0.481 304 S N 2.606 118.364 115.700 0.098 0.000 2.406 304 S HA -0.374 4.099 4.470 0.005 0.000 0.242 304 S C 1.524 176.155 174.600 0.053 0.000 1.079 304 S CA 2.203 60.470 58.200 0.112 0.000 1.133 304 S CB -0.409 62.873 63.200 0.137 0.000 1.005 304 S HN 0.883 nan 8.310 nan 0.000 0.443 305 Q N 0.042 119.863 119.800 0.034 0.000 2.364 305 Q HA 0.032 4.375 4.340 0.005 0.000 0.209 305 Q C 2.086 178.092 176.000 0.010 0.000 0.977 305 Q CA 0.853 56.670 55.803 0.023 0.000 0.885 305 Q CB -0.213 28.538 28.738 0.021 0.000 0.941 305 Q HN 0.643 nan 8.270 nan 0.000 0.464 306 A N -0.524 122.290 122.820 -0.010 0.000 2.119 306 A HA 0.211 4.534 4.320 0.005 0.000 0.216 306 A C 0.965 178.560 177.584 0.018 0.000 1.152 306 A CA 1.019 53.050 52.037 -0.010 0.000 0.708 306 A CB 0.090 19.064 19.000 -0.042 0.000 0.805 306 A HN 0.424 nan 8.150 nan 0.000 0.460 307 G N -1.634 107.185 108.800 0.031 0.000 3.058 307 G HA2 0.444 4.407 3.960 0.005 0.000 0.282 307 G HA3 0.444 4.407 3.960 0.005 0.000 0.282 307 G C -0.824 174.116 174.900 0.065 0.000 1.248 307 G CA 0.236 45.371 45.100 0.059 0.000 0.822 307 G HN -0.025 nan 8.290 nan 0.000 0.579 308 D N -0.359 120.085 120.400 0.073 0.000 2.369 308 D HA 0.153 4.796 4.640 0.005 0.000 0.211 308 D C 0.701 177.036 176.300 0.058 0.000 1.077 308 D CA 0.168 54.210 54.000 0.071 0.000 0.842 308 D CB 0.966 41.817 40.800 0.085 0.000 0.947 308 D HN 0.224 nan 8.370 nan 0.000 0.509 309 I N 1.719 122.324 120.570 0.058 0.000 2.371 309 I HA 0.038 4.211 4.170 0.005 0.000 0.290 309 I C 0.457 176.623 176.117 0.082 0.000 1.028 309 I CA -0.595 60.743 61.300 0.063 0.000 1.345 309 I CB 0.970 39.010 38.000 0.065 0.000 1.407 309 I HN -0.309 nan 8.210 nan 0.000 0.501 310 D N 7.658 128.102 120.400 0.073 0.000 2.455 310 D HA 0.068 4.711 4.640 0.005 0.000 0.234 310 D C 0.989 177.347 176.300 0.096 0.000 1.224 310 D CA -0.116 53.931 54.000 0.078 0.000 0.999 310 D CB 0.699 41.534 40.800 0.058 0.000 1.072 310 D HN 0.377 nan 8.370 nan 0.000 0.514 311 M N 2.071 121.753 119.600 0.136 0.000 2.213 311 M HA -0.143 4.340 4.480 0.005 0.000 0.263 311 M C 1.821 178.182 176.300 0.102 0.000 1.062 311 M CA 0.757 56.164 55.300 0.177 0.000 1.105 311 M CB -0.979 31.787 32.600 0.277 0.000 1.385 311 M HN 0.542 nan 8.290 nan 0.000 0.417 312 N N 0.798 119.527 118.700 0.048 0.000 2.043 312 N HA -0.163 4.580 4.740 0.005 0.000 0.193 312 N C 1.694 177.230 175.510 0.043 0.000 1.037 312 N CA 1.929 54.985 53.050 0.010 0.000 0.851 312 N CB 0.073 38.561 38.487 0.002 0.000 1.027 312 N HN 0.276 nan 8.380 nan 0.000 0.422 313 A N 1.058 123.908 122.820 0.050 0.000 1.927 313 A HA -0.141 4.182 4.320 0.005 0.000 0.220 313 A C 2.536 180.155 177.584 0.059 0.000 1.185 313 A CA 1.904 53.971 52.037 0.050 0.000 0.639 313 A CB -0.997 18.031 19.000 0.047 0.000 0.820 313 A HN 0.265 nan 8.150 nan 0.000 0.451 314 V N -0.274 119.682 119.914 0.070 0.000 2.295 314 V HA -0.243 3.880 4.120 0.005 0.000 0.246 314 V C 2.682 178.819 176.094 0.072 0.000 1.049 314 V CA 2.155 64.491 62.300 0.061 0.000 1.024 314 V CB -0.826 31.044 31.823 0.078 0.000 0.648 314 V HN 0.652 nan 8.190 nan 0.000 0.447 315 V N -0.814 119.171 119.914 0.118 0.000 2.725 315 V HA -0.077 4.046 4.120 0.005 0.000 0.247 315 V C 2.324 178.497 176.094 0.132 0.000 1.058 315 V CA 2.003 64.397 62.300 0.157 0.000 1.080 315 V CB -0.503 31.471 31.823 0.252 0.000 0.713 315 V HN 0.532 nan 8.190 nan 0.000 0.465 316 K N 0.023 120.474 120.400 0.085 0.000 2.089 316 K HA -0.218 4.105 4.320 0.005 0.000 0.210 316 K C 2.158 178.807 176.600 0.082 0.000 1.048 316 K CA 2.529 58.850 56.287 0.058 0.000 0.926 316 K CB -0.418 32.104 32.500 0.037 0.000 0.714 316 K HN 0.591 nan 8.250 nan 0.000 0.448 317 L N 0.773 122.056 121.223 0.102 0.000 2.017 317 L HA -0.204 4.139 4.340 0.005 0.000 0.208 317 L C 2.376 179.375 176.870 0.215 0.000 1.073 317 L CA 1.134 56.069 54.840 0.159 0.000 0.745 317 L CB -0.273 41.856 42.059 0.116 0.000 0.894 317 L HN 0.265 nan 8.230 nan 0.000 0.432 318 L N -1.409 119.904 121.223 0.150 0.000 2.127 318 L HA -0.221 4.122 4.340 0.005 0.000 0.211 318 L C 2.380 179.438 176.870 0.314 0.000 1.089 318 L CA 0.742 55.713 54.840 0.219 0.000 0.757 318 L CB -0.582 41.587 42.059 0.185 0.000 0.899 318 L HN 0.087 nan 8.230 nan 0.000 0.434 319 V N -0.304 119.736 119.914 0.210 0.000 2.244 319 V HA -0.266 3.857 4.120 0.005 0.000 0.244 319 V C 2.041 178.187 176.094 0.087 0.000 1.042 319 V CA 1.984 64.358 62.300 0.123 0.000 1.006 319 V CB -0.468 31.363 31.823 0.013 0.000 0.641 319 V HN 0.420 nan 8.190 nan 0.000 0.446 320 D N -1.131 119.291 120.400 0.037 0.000 2.218 320 D HA -0.145 4.498 4.640 0.005 0.000 0.204 320 D C 1.566 177.756 176.300 -0.184 0.000 0.976 320 D CA 1.308 55.248 54.000 -0.101 0.000 0.853 320 D CB -0.185 40.505 40.800 -0.183 0.000 0.939 320 D HN 0.588 nan 8.370 nan 0.000 0.481 321 Y N 0.967 121.320 120.300 0.089 0.000 2.495 321 Y HA 0.034 4.587 4.550 0.005 0.000 0.293 321 Y C 0.110 176.096 175.900 0.145 0.000 1.186 321 Y CA -0.381 57.783 58.100 0.107 0.000 1.266 321 Y CB 0.035 38.562 38.460 0.111 0.000 1.101 321 Y HN -0.204 nan 8.280 nan 0.000 0.517 322 D N 0.103 120.630 120.400 0.211 0.000 2.720 322 D HA -0.279 4.364 4.640 0.005 0.000 0.229 322 D C -0.356 176.084 176.300 0.234 0.000 1.198 322 D CA 0.691 54.801 54.000 0.182 0.000 0.639 322 D CB -0.758 40.104 40.800 0.103 0.000 1.003 322 D HN 0.497 nan 8.370 nan 0.000 0.411 323 W N 1.247 122.635 121.300 0.146 0.000 2.216 323 W HA 0.168 4.831 4.660 0.005 0.000 0.326 323 W C 0.279 176.871 176.519 0.120 0.000 1.319 323 W CA -0.033 57.387 57.345 0.126 0.000 1.213 323 W CB 0.604 30.138 29.460 0.124 0.000 1.171 323 W HN 0.008 nan 8.180 nan 0.000 0.557 324 Q N 5.398 124.645 119.800 -0.921 0.000 2.363 324 Q HA 0.602 4.945 4.340 0.005 0.000 0.265 324 Q C 0.082 175.291 176.000 -1.318 0.000 1.032 324 Q CA -0.397 54.931 55.803 -0.792 0.000 0.746 324 Q CB 1.674 30.183 28.738 -0.381 0.000 1.237 324 Q HN 0.746 nan 8.270 nan 0.000 0.475 325 G N 0.815 108.779 108.800 -1.393 0.000 2.450 325 G HA2 0.393 4.356 3.960 0.005 0.000 0.273 325 G HA3 0.393 4.356 3.960 0.005 0.000 0.273 325 G C -1.281 173.456 174.900 -0.272 0.000 1.221 325 G CA -0.463 44.121 45.100 -0.860 0.000 0.900 325 G HN 0.345 nan 8.290 nan 0.000 0.483 326 S N -0.709 115.119 115.700 0.214 0.000 2.568 326 S HA 0.754 5.227 4.470 0.005 0.000 0.302 326 S C -0.864 174.113 174.600 0.629 0.000 1.082 326 S CA -0.464 57.955 58.200 0.365 0.000 1.009 326 S CB 1.708 65.056 63.200 0.248 0.000 1.069 326 S HN 0.765 nan 8.310 nan 0.000 0.500 327 L N 2.550 124.002 121.223 0.381 0.000 2.362 327 L HA 0.653 4.996 4.340 0.005 0.000 0.275 327 L C -1.123 175.823 176.870 0.125 0.000 0.998 327 L CA -0.663 54.294 54.840 0.196 0.000 0.820 327 L CB 1.225 43.301 42.059 0.029 0.000 1.270 327 L HN 0.617 nan 8.230 nan 0.000 0.415 328 R N 5.518 126.030 120.500 0.020 0.000 2.445 328 R HA 0.401 4.744 4.340 0.005 0.000 0.308 328 R C -1.838 174.340 176.300 -0.203 0.000 0.961 328 R CA -1.729 54.341 56.100 -0.050 0.000 0.862 328 R CB 1.256 31.497 30.300 -0.099 0.000 1.144 328 R HN 0.458 nan 8.270 nan 0.000 0.447 329 P HA -0.270 nan 4.420 nan 0.000 0.216 329 P C -0.384 176.912 177.300 -0.007 0.000 1.157 329 P CA 1.391 64.401 63.100 -0.151 0.000 0.880 329 P CB -0.061 31.601 31.700 -0.064 0.000 0.791 330 D N -1.623 118.707 120.400 -0.115 0.000 10.050 330 D HA -0.185 4.458 4.640 0.005 0.000 0.307 330 D C -0.854 175.416 176.300 -0.051 0.000 2.837 330 D CA 0.933 54.833 54.000 -0.166 0.000 2.563 330 D CB -1.272 39.391 40.800 -0.229 0.000 1.087 330 D HN 0.336 nan 8.370 nan 0.000 0.825 331 H N -0.402 118.361 119.070 -0.512 0.000 3.934 331 H HA 0.138 4.698 4.556 0.005 0.000 0.263 331 H C 0.747 175.925 175.328 -0.251 0.000 0.639 331 H CA 1.628 57.397 56.048 -0.465 0.000 0.754 331 H CB -0.685 28.865 29.762 -0.352 0.000 1.253 331 H HN 0.753 nan 8.280 nan 0.000 0.299 332 G N 1.999 110.702 108.800 -0.162 0.000 3.015 332 G HA2 0.701 4.665 3.960 0.005 0.000 0.281 332 G HA3 0.701 4.665 3.960 0.005 0.000 0.281 332 G C -0.530 174.297 174.900 -0.122 0.000 1.386 332 G CA -1.202 43.850 45.100 -0.080 0.000 0.959 332 G HN 0.557 nan 8.290 nan 0.000 0.522 333 R N -0.613 119.826 120.500 -0.103 0.000 2.553 333 R HA 0.496 4.839 4.340 0.005 0.000 0.263 333 R C 0.037 176.273 176.300 -0.107 0.000 1.066 333 R CA -0.797 55.241 56.100 -0.103 0.000 1.135 333 R CB 1.078 31.321 30.300 -0.095 0.000 1.148 333 R HN 0.241 nan 8.270 nan 0.000 0.558 334 R N 2.745 123.195 120.500 -0.083 0.000 2.296 334 R HA 0.205 4.548 4.340 0.005 0.000 0.327 334 R C -0.489 175.779 176.300 -0.054 0.000 1.137 334 R CA -0.137 55.929 56.100 -0.055 0.000 1.020 334 R CB -0.150 30.142 30.300 -0.014 0.000 1.110 334 R HN 0.565 nan 8.270 nan 0.000 0.499 335 I N 1.275 121.769 120.570 -0.127 0.000 2.607 335 I HA 0.505 4.678 4.170 0.005 0.000 0.305 335 I C -0.422 175.660 176.117 -0.058 0.000 0.995 335 I CA -0.710 60.425 61.300 -0.275 0.000 1.148 335 I CB 1.030 38.570 38.000 -0.767 0.000 1.323 335 I HN 0.501 nan 8.210 nan 0.000 0.461 336 W N 2.534 123.912 121.300 0.130 0.000 3.028 336 W HA -0.198 4.465 4.660 0.004 0.000 0.210 336 W C 1.320 177.942 176.519 0.172 0.000 0.619 336 W CA 0.318 57.732 57.345 0.116 0.000 0.469 336 W CB -1.630 27.838 29.460 0.014 0.000 2.728 336 W HN 0.886 nan 8.180 nan 0.000 0.408 337 G N 1.033 110.098 108.800 0.441 0.000 3.234 337 G HA2 0.105 4.068 3.960 0.005 0.000 0.221 337 G HA3 0.105 4.068 3.960 0.005 0.000 0.221 337 G C 0.058 175.114 174.900 0.261 0.000 1.229 337 G CA 0.490 45.760 45.100 0.284 0.000 0.909 337 G HN 0.373 nan 8.290 nan 0.000 0.510 338 D N 0.288 120.861 120.400 0.289 0.000 2.479 338 D HA 0.032 4.676 4.640 0.005 0.000 0.257 338 D C 1.299 177.627 176.300 0.047 0.000 1.230 338 D CA 0.220 54.296 54.000 0.127 0.000 0.912 338 D CB 0.775 41.590 40.800 0.024 0.000 1.130 338 D HN 0.090 nan 8.370 nan 0.000 0.515 339 Q N 1.662 121.473 119.800 0.018 0.000 2.352 339 Q HA 0.045 4.388 4.340 0.005 0.000 0.212 339 Q C 0.109 176.108 176.000 -0.002 0.000 0.888 339 Q CA 0.197 56.016 55.803 0.027 0.000 0.934 339 Q CB 0.179 28.947 28.738 0.050 0.000 1.093 339 Q HN 0.436 nan 8.270 nan 0.000 0.523 340 T N 2.514 117.043 114.554 -0.041 0.000 2.822 340 T HA -0.031 4.322 4.350 0.005 0.000 0.288 340 T C 0.967 175.650 174.700 -0.027 0.000 0.991 340 T CA 0.337 62.415 62.100 -0.036 0.000 1.176 340 T CB 0.560 69.401 68.868 -0.045 0.000 0.951 340 T HN 0.101 nan 8.240 nan 0.000 0.526 341 K N 2.120 122.505 120.400 -0.025 0.000 1.993 341 K HA 0.014 4.337 4.320 0.005 0.000 0.220 341 K C 1.369 177.939 176.600 -0.049 0.000 1.028 341 K CA 0.368 56.642 56.287 -0.021 0.000 0.994 341 K CB -0.930 31.556 32.500 -0.023 0.000 0.788 341 K HN 0.644 nan 8.250 nan 0.000 0.445 342 T N 3.174 117.677 114.554 -0.085 0.000 2.190 342 T HA -0.109 4.244 4.350 0.005 0.000 0.175 342 T C -1.963 172.701 174.700 -0.060 0.000 1.091 342 T CA -0.863 61.164 62.100 -0.122 0.000 1.860 342 T CB -0.569 68.130 68.868 -0.282 0.000 0.973 342 T HN 0.027 nan 8.240 nan 0.000 0.415 343 P HA -0.206 nan 4.420 nan 0.000 0.244 343 P C 1.253 178.409 177.300 -0.241 0.000 0.880 343 P CA 1.720 64.703 63.100 -0.195 0.000 1.097 343 P CB -0.453 31.054 31.700 -0.321 0.000 0.731 344 G N -2.493 106.020 108.800 -0.479 0.000 3.186 344 G HA2 -0.111 3.853 3.960 0.005 0.000 0.214 344 G HA3 -0.111 3.853 3.960 0.005 0.000 0.214 344 G C 0.184 174.690 174.900 -0.656 0.000 1.222 344 G CA 0.202 44.920 45.100 -0.637 0.000 0.921 344 G HN 0.393 nan 8.290 nan 0.000 0.504 345 Y N 0.279 120.431 120.300 -0.246 0.000 2.607 345 Y HA 0.329 4.882 4.550 0.005 0.000 0.266 345 Y C 1.842 177.697 175.900 -0.074 0.000 1.178 345 Y CA -0.879 57.142 58.100 -0.130 0.000 1.226 345 Y CB 0.608 39.051 38.460 -0.029 0.000 1.144 345 Y HN 0.164 nan 8.280 nan 0.000 0.528 346 G N 0.274 109.051 108.800 -0.037 0.000 2.441 346 G HA2 0.120 4.084 3.960 0.005 0.000 0.243 346 G HA3 0.120 4.084 3.960 0.005 0.000 0.243 346 G C 0.930 175.819 174.900 -0.019 0.000 1.281 346 G CA -0.341 44.716 45.100 -0.071 0.000 0.854 346 G HN 0.360 nan 8.290 nan 0.000 0.560 347 L N 2.734 123.946 121.223 -0.019 0.000 1.989 347 L HA -0.104 4.239 4.340 0.005 0.000 0.211 347 L C 2.434 179.464 176.870 0.268 0.000 1.071 347 L CA 1.779 56.735 54.840 0.193 0.000 0.749 347 L CB -0.963 41.171 42.059 0.125 0.000 0.890 347 L HN 0.616 nan 8.230 nan 0.000 0.431 348 Y N -0.002 120.379 120.300 0.135 0.000 2.070 348 Y HA -0.243 4.310 4.550 0.005 0.000 0.280 348 Y C 2.726 178.603 175.900 -0.038 0.000 1.148 348 Y CA 1.587 59.718 58.100 0.051 0.000 1.125 348 Y CB -1.391 37.001 38.460 -0.113 0.000 0.975 348 Y HN 0.358 nan 8.280 nan 0.000 0.492 349 D N -0.523 119.923 120.400 0.076 0.000 2.234 349 D HA -0.065 4.578 4.640 0.005 0.000 0.205 349 D C 2.050 178.469 176.300 0.198 0.000 0.962 349 D CA 0.663 54.690 54.000 0.045 0.000 0.855 349 D CB 0.030 40.816 40.800 -0.024 0.000 0.951 349 D HN 0.174 nan 8.370 nan 0.000 0.500 350 R N 0.165 120.796 120.500 0.218 0.000 2.081 350 R HA -0.022 4.321 4.340 0.005 0.000 0.235 350 R C 2.279 178.820 176.300 0.402 0.000 1.131 350 R CA 1.172 57.424 56.100 0.254 0.000 0.960 350 R CB -0.316 30.039 30.300 0.093 0.000 0.856 350 R HN 0.128 nan 8.270 nan 0.000 0.436 351 A N 1.727 124.800 122.820 0.421 0.000 1.858 351 A HA -0.115 4.209 4.320 0.005 0.000 0.216 351 A C 2.174 179.862 177.584 0.173 0.000 1.190 351 A CA 1.112 53.294 52.037 0.241 0.000 0.617 351 A CB -0.681 18.412 19.000 0.155 0.000 0.827 351 A HN 0.185 nan 8.150 nan 0.000 0.443 352 L N -0.344 120.973 121.223 0.157 0.000 2.450 352 L HA -0.162 4.181 4.340 0.005 0.000 0.225 352 L C 2.490 179.407 176.870 0.077 0.000 1.145 352 L CA 0.680 55.592 54.840 0.120 0.000 0.801 352 L CB -0.703 41.409 42.059 0.089 0.000 0.924 352 L HN 0.542 nan 8.230 nan 0.000 0.447 353 G N -0.585 108.200 108.800 -0.024 0.000 2.408 353 G HA2 -0.077 3.886 3.960 0.005 0.000 0.213 353 G HA3 -0.077 3.886 3.960 0.005 0.000 0.213 353 G C 1.798 176.856 174.900 0.263 0.000 1.177 353 G CA 0.592 45.528 45.100 -0.272 0.000 0.802 353 G HN 0.405 nan 8.290 nan 0.000 0.533 354 A N 1.056 124.024 122.820 0.246 0.000 1.902 354 A HA -0.080 4.243 4.320 0.005 0.000 0.217 354 A C 2.657 180.415 177.584 0.290 0.000 1.181 354 A CA 2.950 55.174 52.037 0.312 0.000 0.623 354 A CB -1.248 17.894 19.000 0.236 0.000 0.818 354 A HN 0.562 nan 8.150 nan 0.000 0.443 355 T N -3.714 110.957 114.554 0.194 0.000 2.867 355 T HA -0.223 4.130 4.350 0.005 0.000 0.268 355 T C 1.822 176.611 174.700 0.147 0.000 1.057 355 T CA 1.576 63.757 62.100 0.134 0.000 1.136 355 T CB -0.569 68.352 68.868 0.088 0.000 0.874 355 T HN 0.477 nan 8.240 nan 0.000 0.466 356 Y N 1.510 121.818 120.300 0.014 0.000 2.181 356 Y HA -0.012 4.541 4.550 0.005 0.000 0.288 356 Y C 1.714 177.486 175.900 -0.213 0.000 1.146 356 Y CA 0.932 58.960 58.100 -0.119 0.000 1.164 356 Y CB -0.664 37.672 38.460 -0.206 0.000 0.982 356 Y HN 0.254 nan 8.280 nan 0.000 0.515 357 F N 0.389 120.356 119.950 0.029 0.000 2.293 357 F HA -0.175 4.354 4.527 0.005 0.000 0.300 357 F C 2.081 177.954 175.800 0.122 0.000 1.086 357 F CA 1.093 59.093 58.000 0.001 0.000 1.375 357 F CB -0.637 38.405 39.000 0.071 0.000 1.045 357 F HN 0.095 nan 8.300 nan 0.000 0.516 358 N N 0.641 119.514 118.700 0.288 0.000 2.025 358 N HA -0.145 4.598 4.740 0.005 0.000 0.194 358 N C 2.351 178.023 175.510 0.271 0.000 1.044 358 N CA 1.581 54.842 53.050 0.351 0.000 0.851 358 N CB -1.296 37.241 38.487 0.083 0.000 1.036 358 N HN 0.327 nan 8.380 nan 0.000 0.422 359 G N 1.936 110.781 108.800 0.075 0.000 2.476 359 G HA2 -0.204 3.759 3.960 0.005 0.000 0.218 359 G HA3 -0.204 3.759 3.960 0.005 0.000 0.218 359 G C 1.695 176.582 174.900 -0.021 0.000 1.164 359 G CA 0.720 45.828 45.100 0.013 0.000 0.768 359 G HN 0.226 nan 8.290 nan 0.000 0.560 360 L N -1.140 119.992 121.223 -0.151 0.000 1.994 360 L HA -0.095 4.248 4.340 0.005 0.000 0.208 360 L C 2.631 179.539 176.870 0.063 0.000 1.071 360 L CA 1.676 56.433 54.840 -0.139 0.000 0.745 360 L CB -0.723 41.133 42.059 -0.338 0.000 0.892 360 L HN 0.334 nan 8.230 nan 0.000 0.431 361 Y N 0.714 121.048 120.300 0.057 0.000 2.181 361 Y HA -0.270 4.283 4.550 0.005 0.000 0.288 361 Y C 2.729 178.671 175.900 0.070 0.000 1.146 361 Y CA 1.914 60.062 58.100 0.080 0.000 1.164 361 Y CB 0.017 38.537 38.460 0.100 0.000 0.982 361 Y HN 0.187 nan 8.280 nan 0.000 0.515 362 E N 0.088 120.404 120.200 0.193 0.000 2.015 362 E HA -0.206 4.147 4.350 0.005 0.000 0.191 362 E C 2.350 178.948 176.600 -0.005 0.000 0.991 362 E CA 0.994 57.468 56.400 0.125 0.000 0.802 362 E CB -0.327 29.577 29.700 0.341 0.000 0.759 362 E HN 0.540 nan 8.360 nan 0.000 0.447 363 A N 1.808 124.637 122.820 0.015 0.000 1.892 363 A HA -0.246 4.078 4.320 0.005 0.000 0.218 363 A C 1.962 179.517 177.584 -0.049 0.000 1.188 363 A CA 1.860 53.887 52.037 -0.016 0.000 0.631 363 A CB -0.829 18.163 19.000 -0.013 0.000 0.822 363 A HN 0.325 nan 8.150 nan 0.000 0.447 364 N N -0.650 118.012 118.700 -0.064 0.000 2.166 364 N HA -0.135 4.608 4.740 0.005 0.000 0.186 364 N C 1.713 177.144 175.510 -0.132 0.000 1.019 364 N CA 1.550 54.553 53.050 -0.079 0.000 0.856 364 N CB -0.329 38.127 38.487 -0.053 0.000 0.993 364 N HN 0.367 nan 8.380 nan 0.000 0.426 365 M N 0.872 120.332 119.600 -0.234 0.000 2.086 365 M HA -0.089 4.394 4.480 0.005 0.000 0.261 365 M C 1.967 178.182 176.300 -0.141 0.000 1.067 365 M CA 1.255 56.394 55.300 -0.269 0.000 1.116 365 M CB -0.803 31.535 32.600 -0.437 0.000 1.348 365 M HN 0.043 nan 8.290 nan 0.000 0.407 366 R N 0.228 120.668 120.500 -0.100 0.000 2.070 366 R HA 0.004 4.347 4.340 0.005 0.000 0.232 366 R C 2.217 178.488 176.300 -0.048 0.000 1.138 366 R CA 1.647 57.713 56.100 -0.056 0.000 0.936 366 R CB -1.570 28.713 30.300 -0.028 0.000 0.839 366 R HN 0.450 nan 8.270 nan 0.000 0.429 367 A N 0.897 123.690 122.820 -0.045 0.000 2.067 367 A HA -0.212 4.111 4.320 0.005 0.000 0.224 367 A C 1.886 179.446 177.584 -0.039 0.000 1.172 367 A CA 2.224 54.239 52.037 -0.036 0.000 0.662 367 A CB -0.481 18.499 19.000 -0.033 0.000 0.814 367 A HN 0.410 nan 8.150 nan 0.000 0.468 368 A N -2.339 120.451 122.820 -0.051 0.000 2.465 368 A HA 0.477 4.800 4.320 0.005 0.000 0.255 368 A C 1.583 179.141 177.584 -0.044 0.000 1.274 368 A CA 0.927 52.935 52.037 -0.048 0.000 0.920 368 A CB -0.803 18.162 19.000 -0.057 0.000 1.033 368 A HN 1.986 nan 8.150 nan 0.000 0.516 369 G N -0.062 108.714 108.800 -0.040 0.000 2.179 369 G HA2 -0.271 3.692 3.960 0.005 0.000 0.257 369 G HA3 -0.271 3.692 3.960 0.005 0.000 0.257 369 G C 0.087 174.966 174.900 -0.035 0.000 1.010 369 G CA 0.825 45.906 45.100 -0.031 0.000 0.736 369 G HN 0.583 nan 8.290 nan 0.000 0.513 370 K N -0.071 120.298 120.400 -0.052 0.000 2.164 370 K HA 0.610 4.933 4.320 0.005 0.000 0.258 370 K C 0.088 176.648 176.600 -0.067 0.000 0.951 370 K CA -0.196 56.055 56.287 -0.060 0.000 0.844 370 K CB 1.619 34.070 32.500 -0.081 0.000 1.099 370 K HN 0.090 nan 8.250 nan 0.000 0.435 371 T N 3.763 118.287 114.554 -0.050 0.000 2.743 371 T HA 0.375 4.728 4.350 0.005 0.000 0.292 371 T C -2.437 172.231 174.700 -0.053 0.000 0.972 371 T CA -2.103 59.975 62.100 -0.036 0.000 0.967 371 T CB 0.504 69.368 68.868 -0.007 0.000 0.926 371 T HN 0.258 nan 8.240 nan 0.000 0.459 372 P HA 0.382 nan 4.420 nan 0.000 0.280 372 P C -1.042 176.234 177.300 -0.040 0.000 1.244 372 P CA -0.284 62.751 63.100 -0.110 0.000 0.784 372 P CB 0.846 32.491 31.700 -0.091 0.000 0.913 373 D N 1.261 121.591 120.400 -0.117 0.000 2.362 373 D HA 0.393 5.037 4.640 0.005 0.000 0.247 373 D C -0.850 175.271 176.300 -0.298 0.000 1.050 373 D CA -0.557 53.378 54.000 -0.108 0.000 0.839 373 D CB 0.704 41.444 40.800 -0.101 0.000 1.283 373 D HN 0.154 nan 8.370 nan 0.000 0.477 374 F N 1.426 121.389 119.950 0.022 0.000 2.724 374 F HA 0.338 4.868 4.527 0.005 0.000 0.310 374 F C 1.690 177.487 175.800 -0.004 0.000 1.107 374 F CA -0.091 57.912 58.000 0.006 0.000 1.218 374 F CB 1.122 40.143 39.000 0.034 0.000 1.042 374 F HN 0.658 nan 8.300 nan 0.000 0.540 375 G N 1.336 110.211 108.800 0.126 0.000 2.148 375 G HA2 -0.320 3.643 3.960 0.005 0.000 0.254 375 G HA3 -0.320 3.643 3.960 0.005 0.000 0.254 375 G C 0.190 175.142 174.900 0.087 0.000 0.981 375 G CA -0.159 44.993 45.100 0.088 0.000 0.670 375 G HN 0.313 nan 8.290 nan 0.000 0.528 376 I N 0.611 121.244 120.570 0.105 0.000 2.452 376 I HA 0.222 4.395 4.170 0.005 0.000 0.287 376 I C 1.320 177.469 176.117 0.055 0.000 1.079 376 I CA -0.379 60.963 61.300 0.070 0.000 1.387 376 I CB 1.033 39.072 38.000 0.066 0.000 1.404 376 I HN -0.126 nan 8.210 nan 0.000 0.522 377 K N 5.255 125.679 120.400 0.039 0.000 2.361 377 K HA 0.439 4.762 4.320 0.005 0.000 0.194 377 K C 0.024 176.638 176.600 0.024 0.000 1.032 377 K CA 0.136 56.442 56.287 0.032 0.000 1.048 377 K CB 0.786 33.302 32.500 0.027 0.000 0.842 377 K HN 0.659 nan 8.250 nan 0.000 0.526 378 A N 0.627 123.459 122.820 0.021 0.000 2.532 378 A HA 0.391 4.714 4.320 0.005 0.000 0.296 378 A C -0.000 177.590 177.584 0.010 0.000 1.058 378 A CA -0.604 51.441 52.037 0.014 0.000 0.729 378 A CB 1.155 20.162 19.000 0.010 0.000 1.285 378 A HN -0.024 nan 8.150 nan 0.000 0.396 379 K N 0.193 120.598 120.400 0.008 0.000 2.167 379 K HA 0.080 4.403 4.320 0.005 0.000 0.203 379 K C 0.699 177.299 176.600 -0.000 0.000 1.052 379 K CA 1.761 58.050 56.287 0.003 0.000 0.956 379 K CB 0.129 32.632 32.500 0.004 0.000 0.735 379 K HN 0.904 nan 8.250 nan 0.000 0.451 380 T N -3.008 111.547 114.554 0.001 0.000 2.865 380 T HA 0.544 4.897 4.350 0.005 0.000 0.294 380 T C -0.776 173.924 174.700 0.000 0.000 1.119 380 T CA -0.965 61.135 62.100 -0.000 0.000 1.007 380 T CB 2.149 71.017 68.868 0.000 0.000 1.225 380 T HN -0.263 nan 8.240 nan 0.000 0.515 381 V N 1.115 121.029 119.914 -0.001 0.000 2.447 381 V HA 0.659 4.782 4.120 0.005 0.000 0.292 381 V C 1.155 177.249 176.094 -0.000 0.000 1.021 381 V CA 0.198 62.498 62.300 -0.000 0.000 0.850 381 V CB 0.406 32.228 31.823 -0.001 0.000 1.005 381 V HN 1.611 nan 8.190 nan 0.000 0.426 382 G N 3.970 112.770 108.800 0.001 0.000 2.199 382 G HA2 -0.333 3.630 3.960 0.005 0.000 0.254 382 G HA3 -0.333 3.630 3.960 0.005 0.000 0.254 382 G C 0.833 175.734 174.900 0.001 0.000 0.982 382 G CA 1.414 46.515 45.100 0.001 0.000 0.632 382 G HN 1.021 nan 8.290 nan 0.000 0.529 383 T N -1.765 112.789 114.554 0.001 0.000 3.397 383 T HA 0.498 4.851 4.350 0.005 0.000 0.197 383 T C 0.759 175.459 174.700 0.001 0.000 0.837 383 T CA 1.608 63.708 62.100 0.000 0.000 2.001 383 T CB 0.294 69.162 68.868 -0.000 0.000 1.845 383 T HN 1.015 nan 8.240 nan 0.000 0.444 384 K N 1.481 121.882 120.400 0.002 0.000 6.951 384 K HA -0.099 4.224 4.320 0.005 0.000 0.575 384 K C -0.490 176.112 176.600 0.002 0.000 2.580 384 K CA 0.532 56.821 56.287 0.002 0.000 2.030 384 K CB -0.753 31.748 32.500 0.003 0.000 2.303 384 K HN 0.921 nan 8.250 nan 0.000 0.183 385 E N 0.000 120.202 120.200 0.003 0.000 2.725 385 E HA 0.000 4.353 4.350 0.005 0.000 0.291 385 E CA 0.000 56.402 56.400 0.003 0.000 0.976 385 E CB 0.000 29.701 29.700 0.002 0.000 0.812 385 E HN 0.000 nan 8.360 nan 0.000 0.440