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 3bdk_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 3.957 3.960 -0.004 0.000 0.244 18 G C 0.000 174.955 174.900 0.092 0.000 0.946 18 G CA 0.000 45.135 45.100 0.059 0.000 0.502 19 S N 0.270 116.036 115.700 0.109 0.000 2.558 19 S HA 0.352 4.819 4.470 -0.004 0.000 0.287 19 S C -0.042 174.671 174.600 0.189 0.000 1.321 19 S CA 0.152 58.450 58.200 0.164 0.000 1.048 19 S CB 0.212 63.526 63.200 0.190 0.000 0.844 19 S HN 0.790 nan 8.310 nan 0.000 0.512 20 H N 3.824 122.927 119.070 0.055 0.000 2.965 20 H HA 0.152 4.706 4.556 -0.004 0.000 0.280 20 H C -1.189 174.069 175.328 -0.118 0.000 1.463 20 H CA -0.270 55.765 56.048 -0.021 0.000 1.531 20 H CB 0.128 29.846 29.762 -0.072 0.000 2.058 20 H HN 0.629 nan 8.280 nan 0.000 0.677 21 M N 3.897 123.433 119.600 -0.107 0.000 2.063 21 M HA 0.286 4.764 4.480 -0.004 0.000 0.348 21 M C -0.806 175.332 176.300 -0.269 0.000 1.180 21 M CA -0.380 54.805 55.300 -0.191 0.000 1.059 21 M CB 0.247 32.669 32.600 -0.298 0.000 1.544 21 M HN 0.268 nan 8.290 nan 0.000 0.447 22 K N 4.506 124.853 120.400 -0.088 0.000 2.316 22 K HA 0.215 4.532 4.320 -0.004 0.000 0.289 22 K C -0.276 176.334 176.600 0.017 0.000 1.070 22 K CA -0.453 55.812 56.287 -0.035 0.000 0.928 22 K CB 0.838 33.359 32.500 0.037 0.000 1.039 22 K HN 0.605 nan 8.250 nan 0.000 0.480 23 M N 2.260 121.870 119.600 0.016 0.000 2.251 23 M HA -0.033 4.444 4.480 -0.004 0.000 0.343 23 M C -0.420 175.966 176.300 0.144 0.000 1.245 23 M CA 1.062 56.419 55.300 0.096 0.000 1.061 23 M CB 0.327 33.015 32.600 0.148 0.000 1.723 23 M HN 0.496 nan 8.290 nan 0.000 0.449 24 S N 3.040 118.857 115.700 0.195 0.000 2.661 24 S HA 0.782 5.249 4.470 -0.004 0.000 0.285 24 S C -1.559 173.247 174.600 0.343 0.000 1.138 24 S CA -0.657 57.691 58.200 0.247 0.000 0.855 24 S CB 1.507 64.871 63.200 0.273 0.000 1.136 24 S HN 0.581 nan 8.310 nan 0.000 0.484 25 F N 0.859 120.886 119.950 0.128 0.000 2.591 25 F HA 0.509 5.033 4.527 -0.006 0.000 0.309 25 F C -0.231 175.673 175.800 0.173 0.000 1.098 25 F CA -0.782 57.297 58.000 0.131 0.000 0.937 25 F CB 1.518 40.584 39.000 0.110 0.000 1.250 25 F HN 0.413 nan 8.300 nan 0.000 0.447 26 R N 3.115 123.561 120.500 -0.089 0.000 2.390 26 R HA 0.266 4.604 4.340 -0.004 0.000 0.291 26 R C -1.947 174.429 176.300 0.126 0.000 1.070 26 R CA -0.330 55.777 56.100 0.012 0.000 1.014 26 R CB 0.962 31.257 30.300 -0.009 0.000 1.007 26 R HN 0.697 nan 8.270 nan 0.000 0.466 27 W N 4.829 126.047 121.300 -0.135 0.000 2.968 27 W HA 0.242 4.899 4.660 -0.006 0.000 0.337 27 W C -1.419 175.024 176.519 -0.128 0.000 1.060 27 W CA -0.797 56.526 57.345 -0.036 0.000 1.240 27 W CB 0.835 30.353 29.460 0.097 0.000 1.370 27 W HN 0.637 nan 8.180 nan 0.000 0.459 28 Y N 5.482 125.493 120.300 -0.481 0.000 2.470 28 Y HA 0.376 4.923 4.550 -0.005 0.000 0.284 28 Y C 1.543 176.973 175.900 -0.783 0.000 1.188 28 Y CA 0.899 58.703 58.100 -0.494 0.000 1.269 28 Y CB -0.012 38.145 38.460 -0.505 0.000 1.094 28 Y HN 0.705 nan 8.280 nan 0.000 0.518 29 G N 0.247 108.075 108.800 -1.620 0.000 2.681 29 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.220 29 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.220 29 G C 0.708 175.031 174.900 -0.963 0.000 1.353 29 G CA -0.126 43.971 45.100 -1.672 0.000 0.872 29 G HN 0.259 nan 8.290 nan 0.000 0.557 30 K N -0.028 120.148 120.400 -0.373 0.000 2.127 30 K HA -0.205 4.113 4.320 -0.004 0.000 0.212 30 K C 2.085 178.647 176.600 -0.063 0.000 1.050 30 K CA 2.164 58.419 56.287 -0.053 0.000 0.929 30 K CB -0.195 32.299 32.500 -0.010 0.000 0.715 30 K HN 0.409 nan 8.250 nan 0.000 0.457 31 K N 0.847 121.157 120.400 -0.151 0.000 2.546 31 K HA 0.015 4.333 4.320 -0.004 0.000 0.198 31 K C -0.256 176.266 176.600 -0.130 0.000 1.028 31 K CA -0.050 56.163 56.287 -0.123 0.000 1.150 31 K CB 0.190 32.600 32.500 -0.149 0.000 0.876 31 K HN 0.105 nan 8.250 nan 0.000 0.508 32 D N 0.715 121.039 120.400 -0.127 0.000 2.312 32 D HA 0.062 4.699 4.640 -0.004 0.000 0.252 32 D C -1.664 174.682 176.300 0.077 0.000 1.150 32 D CA -2.232 51.742 54.000 -0.044 0.000 0.870 32 D CB 1.556 42.318 40.800 -0.064 0.000 1.153 32 D HN -0.139 nan 8.370 nan 0.000 0.457 33 P HA -0.170 nan 4.420 nan 0.000 0.214 33 P C 0.522 177.906 177.300 0.140 0.000 1.169 33 P CA 0.779 63.923 63.100 0.072 0.000 0.908 33 P CB -0.030 31.692 31.700 0.036 0.000 0.791 34 V N -0.117 119.919 119.914 0.202 0.000 2.572 34 V HA 0.281 4.399 4.120 -0.004 0.000 0.291 34 V C 0.265 176.588 176.094 0.382 0.000 1.039 34 V CA 0.035 62.497 62.300 0.270 0.000 1.055 34 V CB 0.340 32.360 31.823 0.329 0.000 0.969 34 V HN 0.267 nan 8.190 nan 0.000 0.482 35 T N 3.883 118.594 114.554 0.261 0.000 2.884 35 T HA 0.483 4.830 4.350 -0.004 0.000 0.277 35 T C 1.026 175.721 174.700 -0.008 0.000 0.976 35 T CA -0.405 61.827 62.100 0.220 0.000 0.956 35 T CB 1.276 70.222 68.868 0.130 0.000 1.113 35 T HN 0.570 nan 8.240 nan 0.000 0.554 36 L N 0.310 121.418 121.223 -0.193 0.000 2.109 36 L HA 0.125 4.462 4.340 -0.004 0.000 0.207 36 L C 3.562 180.328 176.870 -0.173 0.000 1.086 36 L CA 1.612 56.240 54.840 -0.354 0.000 0.760 36 L CB -1.353 40.410 42.059 -0.494 0.000 0.910 36 L HN 1.025 nan 8.230 nan 0.000 0.437 37 E N 1.074 121.221 120.200 -0.088 0.000 2.065 37 E HA -0.321 4.026 4.350 -0.004 0.000 0.201 37 E C 1.918 178.491 176.600 -0.045 0.000 1.016 37 E CA 2.028 58.399 56.400 -0.049 0.000 0.818 37 E CB -0.834 nan 29.700 nan 0.000 0.749 37 E HN 0.670 nan 8.360 nan 0.000 0.453 38 E N -0.241 119.948 120.200 -0.019 0.000 2.051 38 E HA -0.068 4.279 4.350 -0.004 0.000 0.192 38 E C 2.338 178.890 176.600 -0.080 0.000 0.991 38 E CA 1.158 57.556 56.400 -0.003 0.000 0.799 38 E CB -0.282 29.456 29.700 0.063 0.000 0.748 38 E HN 0.632 nan 8.360 nan 0.000 0.449 39 I N 1.161 121.652 120.570 -0.131 0.000 2.163 39 I HA -0.285 3.882 4.170 -0.004 0.000 0.243 39 I C 2.437 178.427 176.117 -0.212 0.000 1.085 39 I CA 0.999 62.138 61.300 -0.268 0.000 1.347 39 I CB -0.261 37.616 38.000 -0.204 0.000 1.044 39 I HN 0.002 nan 8.210 nan 0.000 0.408 40 K N 1.812 122.127 120.400 -0.142 0.000 2.218 40 K HA -0.140 4.178 4.320 -0.004 0.000 0.205 40 K C 1.840 178.396 176.600 -0.073 0.000 1.046 40 K CA 1.746 57.975 56.287 -0.097 0.000 0.933 40 K CB -0.435 32.016 32.500 -0.082 0.000 0.728 40 K HN 0.344 nan 8.250 nan 0.000 0.454 41 A N 0.070 122.846 122.820 -0.073 0.000 2.167 41 A HA 0.146 4.463 4.320 -0.004 0.000 0.214 41 A C 0.616 178.169 177.584 -0.053 0.000 1.151 41 A CA 0.035 52.044 52.037 -0.048 0.000 0.735 41 A CB -0.485 18.498 19.000 -0.027 0.000 0.802 41 A HN 0.253 nan 8.150 nan 0.000 0.467 42 I N 1.785 122.299 120.570 -0.094 0.000 2.517 42 I HA 0.112 4.280 4.170 -0.004 0.000 0.285 42 I C -2.257 173.837 176.117 -0.037 0.000 1.106 42 I CA -1.747 59.503 61.300 -0.084 0.000 1.402 42 I CB 0.740 38.634 38.000 -0.177 0.000 1.399 42 I HN 0.034 nan 8.210 nan 0.000 0.535 43 P HA 0.053 nan 4.420 nan 0.000 0.264 43 P C 0.838 178.140 177.300 0.003 0.000 1.193 43 P CA 0.501 63.584 63.100 -0.028 0.000 0.763 43 P CB 0.665 32.331 31.700 -0.057 0.000 0.810 44 G N 1.770 110.595 108.800 0.040 0.000 2.179 44 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.260 44 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.260 44 G C 0.142 175.172 174.900 0.217 0.000 0.977 44 G CA 0.026 45.251 45.100 0.209 0.000 0.641 44 G HN 0.543 nan 8.290 nan 0.000 0.533 45 M N 1.026 120.689 119.600 0.106 0.000 2.200 45 M HA 0.545 5.022 4.480 -0.004 0.000 0.355 45 M C 1.147 177.490 176.300 0.072 0.000 1.283 45 M CA 0.445 55.793 55.300 0.079 0.000 1.124 45 M CB 0.896 33.495 32.600 -0.003 0.000 1.625 45 M HN 0.262 nan 8.290 nan 0.000 0.463 46 Q N 2.517 122.367 119.800 0.084 0.000 2.404 46 Q HA 0.336 4.674 4.340 -0.004 0.000 0.262 46 Q C 0.329 176.365 176.000 0.060 0.000 0.846 46 Q CA 0.206 56.049 55.803 0.067 0.000 0.978 46 Q CB 1.030 29.808 28.738 0.068 0.000 1.156 46 Q HN 0.892 nan 8.270 nan 0.000 0.548 47 G N 0.423 109.274 108.800 0.086 0.000 2.453 47 G HA2 0.584 4.541 3.960 -0.004 0.000 0.323 47 G HA3 0.584 4.541 3.960 -0.004 0.000 0.323 47 G C -1.035 173.937 174.900 0.121 0.000 1.198 47 G CA -0.308 44.845 45.100 0.088 0.000 0.959 47 G HN -0.062 nan 8.290 nan 0.000 0.482 48 I N 1.230 121.862 120.570 0.104 0.000 2.404 48 I HA 0.363 4.530 4.170 -0.004 0.000 0.293 48 I C -0.299 175.910 176.117 0.154 0.000 0.992 48 I CA -0.986 60.403 61.300 0.149 0.000 1.149 48 I CB 1.729 39.797 38.000 0.113 0.000 1.315 48 I HN 0.062 nan 8.210 nan 0.000 0.446 49 V N 5.943 125.973 119.914 0.194 0.000 2.357 49 V HA 0.630 4.747 4.120 -0.004 0.000 0.284 49 V C 0.166 176.348 176.094 0.146 0.000 1.018 49 V CA -0.151 62.242 62.300 0.154 0.000 0.841 49 V CB 1.634 33.592 31.823 0.224 0.000 0.991 49 V HN 0.937 nan 8.190 nan 0.000 0.437 50 T N 3.106 117.737 114.554 0.128 0.000 2.645 50 T HA 0.906 5.253 4.350 -0.004 0.000 0.300 50 T C -1.297 173.443 174.700 0.068 0.000 1.210 50 T CA 0.316 62.478 62.100 0.103 0.000 1.034 50 T CB 2.037 71.035 68.868 0.217 0.000 1.537 50 T HN 1.096 nan 8.240 nan 0.000 0.492 51 A N 0.328 123.119 122.820 -0.047 0.000 2.599 51 A HA 0.722 5.040 4.320 -0.004 0.000 0.290 51 A C -1.477 175.677 177.584 -0.716 0.000 1.101 51 A CA -0.485 51.393 52.037 -0.266 0.000 0.674 51 A CB 1.095 19.910 19.000 -0.309 0.000 1.277 51 A HN 0.717 nan 8.150 nan 0.000 0.419 52 V N 1.141 120.292 119.914 -1.272 0.000 2.461 52 V HA 0.245 4.363 4.120 -0.004 0.000 0.275 52 V C -0.226 175.156 176.094 -1.187 0.000 1.047 52 V CA 0.493 62.039 62.300 -1.256 0.000 0.955 52 V CB 0.401 31.182 31.823 -1.737 0.000 0.988 52 V HN 0.855 nan 8.190 nan 0.000 0.471 53 Y N 1.590 121.650 120.300 -0.401 0.000 2.467 53 Y HA 0.113 4.661 4.550 -0.003 0.000 0.250 53 Y C 1.692 177.469 175.900 -0.205 0.000 1.155 53 Y CA -0.481 57.470 58.100 -0.248 0.000 1.249 53 Y CB 0.179 38.542 38.460 -0.161 0.000 1.146 53 Y HN 0.791 nan 8.280 nan 0.000 0.524 54 D N -0.817 119.497 120.400 -0.143 0.000 2.340 54 D HA 0.056 4.694 4.640 -0.004 0.000 0.220 54 D C 0.033 176.273 176.300 -0.101 0.000 1.039 54 D CA 0.511 54.452 54.000 -0.098 0.000 0.866 54 D CB -0.182 40.564 40.800 -0.089 0.000 0.913 54 D HN -0.002 nan 8.370 nan 0.000 0.523 55 V N 1.010 120.835 119.914 -0.149 0.000 2.604 55 V HA 0.400 4.517 4.120 -0.004 0.000 0.305 55 V C -2.221 173.884 176.094 0.017 0.000 1.043 55 V CA -1.753 60.505 62.300 -0.070 0.000 0.888 55 V CB 1.958 33.721 31.823 -0.099 0.000 0.995 55 V HN -0.088 nan 8.190 nan 0.000 0.429 56 P HA 0.222 nan 4.420 nan 0.000 0.272 56 P C -0.495 176.897 177.300 0.154 0.000 1.230 56 P CA -0.337 62.818 63.100 0.092 0.000 0.788 56 P CB 0.383 32.130 31.700 0.078 0.000 0.949 57 V N 1.470 121.474 119.914 0.150 0.000 2.584 57 V HA 0.204 4.322 4.120 -0.004 0.000 0.303 57 V C 1.659 177.929 176.094 0.293 0.000 1.035 57 V CA 1.510 63.921 62.300 0.184 0.000 1.172 57 V CB -0.734 31.128 31.823 0.066 0.000 0.896 57 V HN 1.051 nan 8.190 nan 0.000 0.486 58 G N 3.391 112.349 108.800 0.263 0.000 2.136 58 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.242 58 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.242 58 G C 0.611 175.588 174.900 0.128 0.000 0.989 58 G CA 0.598 45.834 45.100 0.226 0.000 0.682 58 G HN 0.718 nan 8.290 nan 0.000 0.522 59 Q N -0.704 119.184 119.800 0.148 0.000 2.350 59 Q HA 0.558 4.895 4.340 -0.004 0.000 0.225 59 Q C 0.856 176.927 176.000 0.118 0.000 0.878 59 Q CA 1.041 56.912 55.803 0.114 0.000 0.935 59 Q CB 0.462 29.265 28.738 0.109 0.000 1.099 59 Q HN 1.998 nan 8.270 nan 0.000 0.527 60 A N 0.279 123.195 122.820 0.160 0.000 2.435 60 A HA -0.078 4.239 4.320 -0.004 0.000 0.686 60 A C -1.511 176.249 177.584 0.294 0.000 0.138 60 A CA -0.333 51.780 52.037 0.126 0.000 0.025 60 A CB -1.387 17.650 19.000 0.062 0.000 3.974 60 A HN 0.282 nan 8.150 nan 0.000 0.548 61 W N 3.443 124.696 121.300 -0.078 0.000 2.335 61 W HA 0.545 5.202 4.660 -0.004 0.000 0.306 61 W C -2.114 174.374 176.519 -0.053 0.000 1.216 61 W CA -1.987 55.315 57.345 -0.072 0.000 1.237 61 W CB -0.078 29.321 29.460 -0.101 0.000 1.243 61 W HN 0.543 nan 8.180 nan 0.000 0.493 62 P HA -0.011 nan 4.420 nan 0.000 0.274 62 P C 0.923 178.269 177.300 0.076 0.000 1.246 62 P CA -0.447 62.701 63.100 0.080 0.000 0.795 62 P CB 0.913 32.636 31.700 0.038 0.000 1.006 63 L N 1.524 122.779 121.223 0.053 0.000 2.027 63 L HA -0.136 4.202 4.340 -0.004 0.000 0.206 63 L C 1.965 178.855 176.870 0.035 0.000 1.074 63 L CA 2.035 56.904 54.840 0.047 0.000 0.745 63 L CB -1.314 40.765 42.059 0.033 0.000 0.898 63 L HN 0.280 nan 8.230 nan 0.000 0.433 64 E N 0.143 120.356 120.200 0.022 0.000 2.097 64 E HA -0.232 4.116 4.350 -0.004 0.000 0.196 64 E C 1.946 178.548 176.600 0.003 0.000 1.000 64 E CA 1.406 57.814 56.400 0.013 0.000 0.804 64 E CB -0.394 29.311 29.700 0.008 0.000 0.740 64 E HN 0.593 nan 8.360 nan 0.000 0.454 65 N N 0.782 119.475 118.700 -0.013 0.000 2.007 65 N HA -0.165 4.573 4.740 -0.004 0.000 0.197 65 N C 1.960 177.445 175.510 -0.041 0.000 1.050 65 N CA 1.473 54.490 53.050 -0.054 0.000 0.856 65 N CB -0.503 37.913 38.487 -0.118 0.000 1.050 65 N HN 0.179 nan 8.380 nan 0.000 0.423 66 I N 0.660 121.226 120.570 -0.007 0.000 2.151 66 I HA -0.251 3.917 4.170 -0.004 0.000 0.243 66 I C 2.095 178.236 176.117 0.040 0.000 1.080 66 I CA 1.273 62.594 61.300 0.036 0.000 1.339 66 I CB -1.176 36.882 38.000 0.097 0.000 1.039 66 I HN 0.171 nan 8.210 nan 0.000 0.409 67 L N 0.301 121.545 121.223 0.035 0.000 2.141 67 L HA -0.180 4.157 4.340 -0.004 0.000 0.209 67 L C 2.570 179.463 176.870 0.040 0.000 1.094 67 L CA 1.170 56.032 54.840 0.036 0.000 0.763 67 L CB -0.479 41.597 42.059 0.029 0.000 0.908 67 L HN 0.296 nan 8.230 nan 0.000 0.437 68 E N 0.185 120.405 120.200 0.033 0.000 2.051 68 E HA -0.223 4.124 4.350 -0.004 0.000 0.192 68 E C 2.339 178.986 176.600 0.077 0.000 0.991 68 E CA 1.120 57.546 56.400 0.043 0.000 0.799 68 E CB -0.043 29.673 29.700 0.026 0.000 0.748 68 E HN 0.437 nan 8.360 nan 0.000 0.449 69 L N 0.763 122.037 121.223 0.085 0.000 2.017 69 L HA -0.211 4.126 4.340 -0.004 0.000 0.208 69 L C 2.664 179.626 176.870 0.154 0.000 1.073 69 L CA 1.292 56.228 54.840 0.160 0.000 0.745 69 L CB -0.483 41.658 42.059 0.136 0.000 0.894 69 L HN 0.078 nan 8.230 nan 0.000 0.432 70 K N 0.699 121.158 120.400 0.098 0.000 2.147 70 K HA -0.236 4.081 4.320 -0.004 0.000 0.205 70 K C 2.230 178.864 176.600 0.056 0.000 1.049 70 K CA 1.446 57.777 56.287 0.073 0.000 0.936 70 K CB 0.057 32.590 32.500 0.054 0.000 0.722 70 K HN 0.140 nan 8.250 nan 0.000 0.446 71 K N 0.251 120.685 120.400 0.057 0.000 2.062 71 K HA -0.064 4.253 4.320 -0.004 0.000 0.205 71 K C 2.186 178.810 176.600 0.040 0.000 1.051 71 K CA 1.170 57.483 56.287 0.042 0.000 0.941 71 K CB -0.013 32.511 32.500 0.041 0.000 0.719 71 K HN 0.138 nan 8.250 nan 0.000 0.440 72 M N 0.333 119.974 119.600 0.069 0.000 2.065 72 M HA -0.202 4.275 4.480 -0.004 0.000 0.259 72 M C 2.125 178.410 176.300 -0.025 0.000 1.069 72 M CA 1.501 56.838 55.300 0.061 0.000 1.110 72 M CB -0.116 32.590 32.600 0.177 0.000 1.328 72 M HN -0.001 nan 8.290 nan 0.000 0.405 73 V N 0.152 120.052 119.914 -0.024 0.000 2.343 73 V HA -0.251 3.866 4.120 -0.004 0.000 0.247 73 V C 2.001 178.058 176.094 -0.062 0.000 1.051 73 V CA 1.834 64.075 62.300 -0.097 0.000 1.036 73 V CB -0.681 31.123 31.823 -0.031 0.000 0.654 73 V HN 0.484 nan 8.190 nan 0.000 0.451 74 E N -0.514 119.674 120.200 -0.019 0.000 2.208 74 E HA -0.170 4.178 4.350 -0.004 0.000 0.193 74 E C 2.165 178.754 176.600 -0.018 0.000 0.988 74 E CA 0.801 57.193 56.400 -0.013 0.000 0.828 74 E CB 0.015 29.717 29.700 0.003 0.000 0.763 74 E HN 0.673 nan 8.360 nan 0.000 0.478 75 E N 0.394 120.582 120.200 -0.019 0.000 2.158 75 E HA -0.037 4.310 4.350 -0.004 0.000 0.191 75 E C 1.805 178.388 176.600 -0.030 0.000 0.982 75 E CA 0.503 56.894 56.400 -0.016 0.000 0.823 75 E CB 0.103 29.800 29.700 -0.005 0.000 0.766 75 E HN 0.124 nan 8.360 nan 0.000 0.468 76 A N 0.432 123.219 122.820 -0.055 0.000 2.239 76 A HA 0.115 4.433 4.320 -0.004 0.000 0.209 76 A C 1.596 179.142 177.584 -0.065 0.000 1.171 76 A CA 0.955 52.946 52.037 -0.078 0.000 0.768 76 A CB -0.475 18.439 19.000 -0.145 0.000 0.790 76 A HN 0.328 nan 8.150 nan 0.000 0.478 77 G N -1.682 107.091 108.800 -0.045 0.000 2.171 77 G HA2 -0.176 3.781 3.960 -0.004 0.000 0.238 77 G HA3 -0.176 3.781 3.960 -0.004 0.000 0.238 77 G C -0.090 174.793 174.900 -0.028 0.000 1.039 77 G CA 0.452 45.535 45.100 -0.029 0.000 0.759 77 G HN 0.480 nan 8.290 nan 0.000 0.501 78 L N -1.042 120.158 121.223 -0.038 0.000 2.194 78 L HA 0.913 5.250 4.340 -0.004 0.000 0.248 78 L C 0.108 176.970 176.870 -0.013 0.000 1.071 78 L CA -1.179 53.644 54.840 -0.029 0.000 0.901 78 L CB 1.861 43.884 42.059 -0.060 0.000 1.497 78 L HN 0.441 nan 8.230 nan 0.000 0.442 79 E N -0.095 120.107 120.200 0.003 0.000 2.366 79 E HA 0.480 4.827 4.350 -0.004 0.000 0.278 79 E C -1.462 175.155 176.600 0.028 0.000 0.923 79 E CA -0.783 55.626 56.400 0.013 0.000 0.761 79 E CB 2.375 32.083 29.700 0.013 0.000 1.231 79 E HN 0.386 nan 8.360 nan 0.000 0.443 80 I N 2.677 123.269 120.570 0.036 0.000 2.379 80 I HA 0.076 4.243 4.170 -0.004 0.000 0.290 80 I C 1.048 177.175 176.117 0.017 0.000 1.063 80 I CA -0.092 61.237 61.300 0.048 0.000 1.351 80 I CB 0.924 38.967 38.000 0.071 0.000 1.410 80 I HN 0.778 nan 8.210 nan 0.000 0.505 81 T N 2.052 116.606 114.554 0.000 0.000 3.014 81 T HA 0.260 4.608 4.350 -0.004 0.000 0.250 81 T C 0.387 175.014 174.700 -0.122 0.000 1.060 81 T CA -0.065 62.008 62.100 -0.045 0.000 1.040 81 T CB 0.304 69.155 68.868 -0.029 0.000 0.971 81 T HN 0.271 nan 8.240 nan 0.000 0.497 82 V N 2.279 122.113 119.914 -0.134 0.000 2.752 82 V HA 0.385 4.502 4.120 -0.004 0.000 0.302 82 V C -1.118 174.930 176.094 -0.075 0.000 1.133 82 V CA -1.215 60.941 62.300 -0.240 0.000 0.919 82 V CB 2.150 33.558 31.823 -0.691 0.000 1.026 82 V HN 0.240 nan 8.190 nan 0.000 0.429 83 I N 3.494 124.054 120.570 -0.016 0.000 2.379 83 I HA 0.246 4.413 4.170 -0.004 0.000 0.290 83 I C 0.710 176.887 176.117 0.100 0.000 1.063 83 I CA 0.375 61.725 61.300 0.082 0.000 1.351 83 I CB 0.868 38.936 38.000 0.112 0.000 1.410 83 I HN 0.801 nan 8.210 nan 0.000 0.505 84 E N 5.392 125.682 120.200 0.151 0.000 2.136 84 E HA 0.387 4.735 4.350 -0.004 0.000 0.246 84 E C -1.033 175.707 176.600 0.233 0.000 1.017 84 E CA -0.057 56.484 56.400 0.235 0.000 0.883 84 E CB 0.267 30.172 29.700 0.342 0.000 1.199 84 E HN 0.622 nan 8.360 nan 0.000 0.447 85 S N 2.820 118.662 115.700 0.236 0.000 2.870 85 S HA -0.042 4.425 4.470 -0.004 0.000 0.646 85 S C -0.575 174.144 174.600 0.199 0.000 0.641 85 S CA -0.612 57.731 58.200 0.239 0.000 1.546 85 S CB -0.537 62.811 63.200 0.247 0.000 1.087 85 S HN 0.548 nan 8.310 nan 0.000 0.684 86 I N 4.973 125.513 120.570 -0.050 0.000 2.294 86 I HA 0.230 4.398 4.170 -0.004 0.000 0.295 86 I C -1.628 174.498 176.117 0.015 0.000 1.098 86 I CA -1.803 59.219 61.300 -0.464 0.000 1.277 86 I CB 0.437 37.803 38.000 -1.058 0.000 1.434 86 I HN 0.258 nan 8.210 nan 0.000 0.498 87 P HA 0.041 nan 4.420 nan 0.000 0.269 87 P C -0.461 176.985 177.300 0.244 0.000 1.215 87 P CA -0.071 63.146 63.100 0.195 0.000 0.780 87 P CB 1.168 32.974 31.700 0.176 0.000 0.898 88 V N 3.668 123.681 119.914 0.165 0.000 2.370 88 V HA 0.125 4.242 4.120 -0.004 0.000 0.279 88 V C 0.853 176.926 176.094 -0.035 0.000 1.029 88 V CA -0.634 61.697 62.300 0.053 0.000 0.870 88 V CB 0.330 32.040 31.823 -0.189 0.000 0.984 88 V HN 0.635 nan 8.190 nan 0.000 0.451 89 H N 4.481 123.522 119.070 -0.047 0.000 2.928 89 H HA 0.067 4.621 4.556 -0.004 0.000 0.338 89 H C 1.026 176.273 175.328 -0.134 0.000 1.047 89 H CA 0.127 56.141 56.048 -0.057 0.000 1.435 89 H CB 1.229 30.987 29.762 -0.008 0.000 1.428 89 H HN 0.696 nan 8.280 nan 0.000 0.590 90 E N 3.372 123.398 120.200 -0.290 0.000 2.209 90 E HA -0.161 4.186 4.350 -0.004 0.000 0.196 90 E C 1.293 177.898 176.600 0.008 0.000 0.993 90 E CA 0.797 57.104 56.400 -0.155 0.000 0.819 90 E CB 0.134 29.720 29.700 -0.190 0.000 0.745 90 E HN 0.663 nan 8.360 nan 0.000 0.477 91 D N 0.736 121.298 120.400 0.271 0.000 2.104 91 D HA -0.132 4.505 4.640 -0.004 0.000 0.194 91 D C 2.166 178.483 176.300 0.029 0.000 0.994 91 D CA 0.763 54.840 54.000 0.130 0.000 0.830 91 D CB -0.323 40.538 40.800 0.101 0.000 0.959 91 D HN 0.252 nan 8.370 nan 0.000 0.452 92 I N 0.921 121.511 120.570 0.035 0.000 2.127 92 I HA -0.291 3.876 4.170 -0.004 0.000 0.241 92 I C 2.301 178.378 176.117 -0.067 0.000 1.075 92 I CA 1.269 62.568 61.300 -0.002 0.000 1.334 92 I CB -0.328 37.641 38.000 -0.053 0.000 1.040 92 I HN -0.041 nan 8.210 nan 0.000 0.405 93 K N 0.675 120.900 120.400 -0.292 0.000 2.032 93 K HA -0.221 4.097 4.320 -0.004 0.000 0.209 93 K C 2.191 178.752 176.600 -0.064 0.000 1.048 93 K CA 1.510 57.505 56.287 -0.487 0.000 0.927 93 K CB -0.268 31.854 32.500 -0.629 0.000 0.712 93 K HN 0.417 nan 8.250 nan 0.000 0.441 94 Q N -0.552 119.208 119.800 -0.067 0.000 2.170 94 Q HA -0.097 4.241 4.340 -0.004 0.000 0.203 94 Q C 1.032 176.976 176.000 -0.094 0.000 0.976 94 Q CA 1.153 56.848 55.803 -0.181 0.000 0.858 94 Q CB 0.038 28.606 28.738 -0.282 0.000 0.907 94 Q HN 0.611 nan 8.270 nan 0.000 0.433 95 G N 1.333 110.105 108.800 -0.046 0.000 2.142 95 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.225 95 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.225 95 G C -0.339 174.505 174.900 -0.093 0.000 1.015 95 G CA -0.083 44.986 45.100 -0.051 0.000 0.716 95 G HN 0.143 nan 8.290 nan 0.000 0.508 96 K N 0.428 120.779 120.400 -0.082 0.000 2.355 96 K HA 0.249 4.566 4.320 -0.004 0.000 0.270 96 K C -0.680 175.876 176.600 -0.074 0.000 1.003 96 K CA -1.113 55.128 56.287 -0.077 0.000 0.957 96 K CB 1.067 33.529 32.500 -0.064 0.000 0.939 96 K HN -0.050 nan 8.250 nan 0.000 0.482 97 P HA -0.289 nan 4.420 nan 0.000 0.222 97 P C 0.444 177.721 177.300 -0.037 0.000 1.155 97 P CA 2.032 65.100 63.100 -0.053 0.000 0.890 97 P CB -0.090 31.586 31.700 -0.039 0.000 0.790 98 N N -0.581 118.098 118.700 -0.035 0.000 2.422 98 N HA -0.067 4.671 4.740 -0.004 0.000 0.181 98 N C 1.750 177.252 175.510 -0.013 0.000 1.080 98 N CA -0.059 52.975 53.050 -0.026 0.000 0.893 98 N CB -0.657 37.804 38.487 -0.042 0.000 0.973 98 N HN 0.119 nan 8.380 nan 0.000 0.456 99 R N 0.543 121.039 120.500 -0.008 0.000 2.189 99 R HA -0.294 4.043 4.340 -0.004 0.000 0.252 99 R C 0.771 177.130 176.300 0.099 0.000 1.134 99 R CA 2.161 58.286 56.100 0.043 0.000 0.954 99 R CB -1.270 29.062 30.300 0.054 0.000 0.890 99 R HN 0.124 nan 8.270 nan 0.000 0.443 100 D N 0.934 121.406 120.400 0.119 0.000 2.200 100 D HA -0.226 4.411 4.640 -0.004 0.000 0.192 100 D C 2.011 178.368 176.300 0.095 0.000 1.008 100 D CA 2.278 56.365 54.000 0.145 0.000 0.872 100 D CB -0.366 40.509 40.800 0.125 0.000 0.923 100 D HN 0.544 nan 8.370 nan 0.000 0.447 101 A N 0.014 122.865 122.820 0.053 0.000 1.898 101 A HA -0.082 4.235 4.320 -0.004 0.000 0.216 101 A C 2.396 180.002 177.584 0.036 0.000 1.181 101 A CA 0.918 52.973 52.037 0.030 0.000 0.620 101 A CB -0.681 18.320 19.000 0.001 0.000 0.819 101 A HN 0.252 nan 8.150 nan 0.000 0.442 102 L N -0.495 120.743 121.223 0.025 0.000 2.083 102 L HA -0.170 4.167 4.340 -0.004 0.000 0.209 102 L C 2.434 179.396 176.870 0.153 0.000 1.083 102 L CA 1.195 56.063 54.840 0.046 0.000 0.752 102 L CB -0.656 41.392 42.059 -0.018 0.000 0.899 102 L HN 0.349 nan 8.230 nan 0.000 0.433 103 I N -0.454 120.224 120.570 0.180 0.000 2.286 103 I HA -0.215 3.952 4.170 -0.004 0.000 0.248 103 I C 2.583 178.791 176.117 0.152 0.000 1.115 103 I CA 0.952 62.389 61.300 0.229 0.000 1.392 103 I CB -0.324 37.810 38.000 0.223 0.000 1.065 103 I HN 0.261 nan 8.210 nan 0.000 0.418 104 E N 0.918 121.175 120.200 0.095 0.000 2.153 104 E HA -0.181 4.167 4.350 -0.004 0.000 0.194 104 E C 1.745 178.376 176.600 0.052 0.000 0.988 104 E CA 1.147 57.579 56.400 0.054 0.000 0.811 104 E CB -0.464 29.258 29.700 0.035 0.000 0.746 104 E HN 0.639 nan 8.360 nan 0.000 0.466 105 N N -0.476 118.266 118.700 0.069 0.000 2.171 105 N HA -0.150 4.587 4.740 -0.004 0.000 0.184 105 N C 1.796 177.318 175.510 0.019 0.000 1.021 105 N CA 0.511 53.588 53.050 0.044 0.000 0.854 105 N CB -0.185 38.333 38.487 0.051 0.000 0.994 105 N HN 0.090 nan 8.380 nan 0.000 0.426 106 Y N 2.115 122.406 120.300 -0.016 0.000 2.128 106 Y HA -0.180 4.367 4.550 -0.004 0.000 0.284 106 Y C 2.063 177.899 175.900 -0.108 0.000 1.154 106 Y CA 1.551 59.619 58.100 -0.053 0.000 1.149 106 Y CB 0.049 38.556 38.460 0.078 0.000 0.976 106 Y HN -0.096 nan 8.280 nan 0.000 0.505 107 K N -1.042 119.424 120.400 0.110 0.000 2.113 107 K HA -0.180 4.137 4.320 -0.004 0.000 0.208 107 K C 1.900 178.475 176.600 -0.041 0.000 1.047 107 K CA 1.996 58.286 56.287 0.005 0.000 0.928 107 K CB -0.322 32.167 32.500 -0.020 0.000 0.716 107 K HN 0.308 nan 8.250 nan 0.000 0.446 108 T N 0.248 114.777 114.554 -0.042 0.000 2.737 108 T HA -0.094 4.253 4.350 -0.004 0.000 0.265 108 T C 2.058 176.709 174.700 -0.082 0.000 1.038 108 T CA 1.389 63.462 62.100 -0.044 0.000 1.144 108 T CB -0.233 68.625 68.868 -0.017 0.000 0.866 108 T HN 0.113 nan 8.240 nan 0.000 0.434 109 S N 1.557 117.151 115.700 -0.176 0.000 2.359 109 S HA -0.107 4.360 4.470 -0.004 0.000 0.223 109 S C 2.111 176.546 174.600 -0.275 0.000 1.039 109 S CA 1.091 59.100 58.200 -0.318 0.000 1.042 109 S CB -0.540 62.201 63.200 -0.766 0.000 0.915 109 S HN 0.339 nan 8.310 nan 0.000 0.439 110 I N 1.373 121.789 120.570 -0.256 0.000 2.145 110 I HA -0.225 3.943 4.170 -0.004 0.000 0.244 110 I C 2.591 178.656 176.117 -0.087 0.000 1.075 110 I CA 1.608 62.820 61.300 -0.147 0.000 1.332 110 I CB -1.079 36.872 38.000 -0.081 0.000 1.033 110 I HN 0.249 nan 8.210 nan 0.000 0.410 111 R N 1.347 121.804 120.500 -0.073 0.000 2.081 111 R HA -0.135 4.202 4.340 -0.004 0.000 0.235 111 R C 2.010 178.295 176.300 -0.025 0.000 1.131 111 R CA 1.555 57.628 56.100 -0.044 0.000 0.960 111 R CB -0.140 30.137 30.300 -0.038 0.000 0.856 111 R HN 0.363 nan 8.270 nan 0.000 0.436 112 N N -0.525 118.163 118.700 -0.021 0.000 2.331 112 N HA -0.091 4.647 4.740 -0.004 0.000 0.180 112 N C 1.542 177.068 175.510 0.026 0.000 1.019 112 N CA 1.085 54.143 53.050 0.014 0.000 0.881 112 N CB -0.008 38.505 38.487 0.044 0.000 0.972 112 N HN 0.066 nan 8.380 nan 0.000 0.435 113 V N 0.394 120.312 119.914 0.007 0.000 2.379 113 V HA -0.073 4.044 4.120 -0.004 0.000 0.245 113 V C 2.370 178.471 176.094 0.011 0.000 1.044 113 V CA 1.904 64.216 62.300 0.021 0.000 1.036 113 V CB -1.082 30.735 31.823 -0.010 0.000 0.664 113 V HN 0.305 nan 8.190 nan 0.000 0.453 114 G N -0.348 108.450 108.800 -0.003 0.000 2.422 114 G HA2 -0.153 3.804 3.960 -0.004 0.000 0.218 114 G HA3 -0.153 3.804 3.960 -0.004 0.000 0.218 114 G C 1.719 176.621 174.900 0.004 0.000 1.140 114 G CA 0.929 46.029 45.100 0.001 0.000 0.775 114 G HN 0.588 nan 8.290 nan 0.000 0.545 115 A N 0.957 123.780 122.820 0.005 0.000 1.969 115 A HA 0.362 4.679 4.320 -0.004 0.000 0.218 115 A C 2.661 180.254 177.584 0.014 0.000 1.169 115 A CA 1.959 54.001 52.037 0.008 0.000 0.635 115 A CB -0.455 18.551 19.000 0.010 0.000 0.810 115 A HN 0.688 nan 8.150 nan 0.000 0.445 116 A N -2.043 120.790 122.820 0.022 0.000 2.123 116 A HA 0.398 4.715 4.320 -0.004 0.000 0.214 116 A C 1.825 179.421 177.584 0.020 0.000 1.152 116 A CA 1.357 53.410 52.037 0.027 0.000 0.728 116 A CB -0.658 18.367 19.000 0.042 0.000 0.814 116 A HN 1.849 nan 8.150 nan 0.000 0.464 117 G N -1.260 107.548 108.800 0.013 0.000 2.144 117 G HA2 -0.175 3.782 3.960 -0.004 0.000 0.218 117 G HA3 -0.175 3.782 3.960 -0.004 0.000 0.218 117 G C -0.007 174.894 174.900 0.001 0.000 0.988 117 G CA 0.055 45.158 45.100 0.005 0.000 0.659 117 G HN 0.421 nan 8.290 nan 0.000 0.522 118 I N 1.869 122.442 120.570 0.007 0.000 2.325 118 I HA 0.279 4.446 4.170 -0.004 0.000 0.291 118 I C -0.296 175.813 176.117 -0.013 0.000 1.019 118 I CA -2.287 59.012 61.300 -0.001 0.000 1.302 118 I CB 1.589 39.598 38.000 0.014 0.000 1.401 118 I HN -0.084 nan 8.210 nan 0.000 0.485 119 P HA -0.003 nan 4.420 nan 0.000 0.220 119 P C 0.224 177.501 177.300 -0.037 0.000 1.152 119 P CA 0.906 63.982 63.100 -0.040 0.000 0.812 119 P CB 0.518 32.179 31.700 -0.066 0.000 0.792 120 V N 0.322 120.203 119.914 -0.055 0.000 2.680 120 V HA 0.328 4.445 4.120 -0.004 0.000 0.309 120 V C -0.179 175.900 176.094 -0.024 0.000 1.052 120 V CA -0.902 61.371 62.300 -0.044 0.000 0.908 120 V CB 2.808 34.566 31.823 -0.110 0.000 1.001 120 V HN -0.308 nan 8.190 nan 0.000 0.431 121 V N 3.022 122.966 119.914 0.051 0.000 2.448 121 V HA 0.395 4.513 4.120 -0.004 0.000 0.295 121 V C -0.203 176.038 176.094 0.245 0.000 1.025 121 V CA -0.509 61.850 62.300 0.099 0.000 0.859 121 V CB 1.697 33.563 31.823 0.072 0.000 0.988 121 V HN 1.045 nan 8.190 nan 0.000 0.431 122 C N 7.445 126.899 119.300 0.257 0.000 2.341 122 C HA 0.905 5.362 4.460 -0.004 0.000 0.338 122 C C -0.458 174.790 174.990 0.432 0.000 1.257 122 C CA -0.480 58.748 59.018 0.351 0.000 1.883 122 C CB -0.348 27.624 27.740 0.387 0.000 2.334 122 C HN 0.937 nan 8.230 nan 0.000 0.524 123 Y N 3.783 124.218 120.300 0.225 0.000 2.689 123 Y HA 0.755 5.302 4.550 -0.004 0.000 0.333 123 Y C -0.829 175.175 175.900 0.174 0.000 1.190 123 Y CA -1.011 57.220 58.100 0.218 0.000 1.063 123 Y CB 0.863 39.506 38.460 0.306 0.000 1.294 123 Y HN 0.737 nan 8.280 nan 0.000 0.466 124 N N -0.542 118.235 118.700 0.129 0.000 2.509 124 N HA 0.465 5.203 4.740 -0.004 0.000 0.280 124 N C -2.038 173.573 175.510 0.169 0.000 1.306 124 N CA -0.877 52.175 53.050 0.004 0.000 0.782 124 N CB 1.929 40.384 38.487 -0.053 0.000 1.493 124 N HN 0.733 nan 8.380 nan 0.000 0.498 125 F N 0.099 119.983 119.950 -0.109 0.000 2.679 125 F HA 0.491 5.015 4.527 -0.004 0.000 0.354 125 F C -0.621 175.089 175.800 -0.150 0.000 1.423 125 F CA -0.531 57.401 58.000 -0.114 0.000 1.141 125 F CB 0.334 39.269 39.000 -0.109 0.000 1.168 125 F HN 0.415 nan 8.300 nan 0.000 0.530 126 M N 3.207 122.731 119.600 -0.127 0.000 2.055 126 M HA 0.346 4.824 4.480 -0.004 0.000 0.347 126 M C -2.389 173.755 176.300 -0.260 0.000 1.123 126 M CA -1.906 53.298 55.300 -0.160 0.000 1.035 126 M CB 1.029 33.565 32.600 -0.106 0.000 1.484 126 M HN -0.036 nan 8.290 nan 0.000 0.428 127 P HA -0.062 nan 4.420 nan 0.000 0.262 127 P C 0.765 177.765 177.300 -0.500 0.000 1.199 127 P CA 0.434 63.180 63.100 -0.591 0.000 0.763 127 P CB 0.608 31.606 31.700 -1.170 0.000 0.790 128 V N 3.078 122.717 119.914 -0.458 0.000 0.739 128 V HA -0.322 3.796 4.120 -0.004 0.000 0.060 128 V C -0.262 175.383 176.094 -0.748 0.000 2.496 128 V CA 1.868 63.805 62.300 -0.604 0.000 3.534 128 V CB -1.900 29.478 31.823 -0.742 0.000 1.205 128 V HN 0.360 nan 8.190 nan 0.000 1.061 129 F N 1.088 120.911 119.950 -0.213 0.000 2.449 129 F HA 0.603 5.127 4.527 -0.004 0.000 0.342 129 F C 0.959 176.626 175.800 -0.221 0.000 1.127 129 F CA -0.338 57.523 58.000 -0.232 0.000 0.975 129 F CB 1.456 40.356 39.000 -0.166 0.000 1.146 129 F HN -0.051 nan 8.300 nan 0.000 0.444 130 D N 2.569 122.930 120.400 -0.065 0.000 2.234 130 D HA -0.043 4.594 4.640 -0.004 0.000 0.205 130 D C -0.115 176.250 176.300 0.109 0.000 0.962 130 D CA 1.326 55.317 54.000 -0.015 0.000 0.855 130 D CB 0.382 41.210 40.800 0.047 0.000 0.951 130 D HN 0.530 nan 8.370 nan 0.000 0.500 131 W N -0.650 120.667 121.300 0.028 0.000 3.161 131 W HA 0.392 5.050 4.660 -0.003 0.000 0.314 131 W C -1.736 174.744 176.519 -0.066 0.000 1.245 131 W CA -0.784 56.536 57.345 -0.042 0.000 1.191 131 W CB 0.224 29.682 29.460 -0.003 0.000 1.392 131 W HN -0.440 nan 8.180 nan 0.000 0.568 132 T N 3.278 117.977 114.554 0.242 0.000 2.881 132 T HA 0.593 4.941 4.350 -0.004 0.000 0.290 132 T C -0.676 174.239 174.700 0.357 0.000 1.000 132 T CA -0.807 61.380 62.100 0.145 0.000 0.978 132 T CB 1.935 70.724 68.868 -0.131 0.000 0.997 132 T HN 0.274 nan 8.240 nan 0.000 0.443 133 R N 1.706 122.522 120.500 0.526 0.000 2.514 133 R HA 0.394 4.731 4.340 -0.004 0.000 0.296 133 R C 1.008 177.470 176.300 0.271 0.000 1.012 133 R CA -0.575 55.751 56.100 0.377 0.000 0.897 133 R CB 1.559 32.025 30.300 0.276 0.000 1.184 133 R HN 0.810 nan 8.270 nan 0.000 0.440 134 S N 0.041 115.840 115.700 0.166 0.000 2.406 134 S HA -0.046 4.421 4.470 -0.004 0.000 0.228 134 S C 0.478 175.108 174.600 0.050 0.000 1.020 134 S CA 0.760 58.991 58.200 0.052 0.000 0.965 134 S CB 0.184 63.330 63.200 -0.091 0.000 0.798 134 S HN 0.519 nan 8.310 nan 0.000 0.488 135 D N -0.019 120.402 120.400 0.036 0.000 2.863 135 D HA 0.445 5.082 4.640 -0.004 0.000 0.245 135 D C -0.104 176.216 176.300 0.033 0.000 1.211 135 D CA -0.503 53.534 54.000 0.062 0.000 0.888 135 D CB 1.573 42.401 40.800 0.046 0.000 1.483 135 D HN 0.140 nan 8.370 nan 0.000 0.533 136 L N 2.654 123.871 121.223 -0.010 0.000 2.700 136 L HA 0.354 4.691 4.340 -0.004 0.000 0.234 136 L C 0.064 176.516 176.870 -0.696 0.000 1.156 136 L CA -0.059 54.592 54.840 -0.314 0.000 0.946 136 L CB -0.036 41.802 42.059 -0.369 0.000 1.216 136 L HN 0.348 nan 8.230 nan 0.000 0.493 137 H N -3.080 116.032 119.070 0.071 0.000 3.233 137 H HA 0.186 4.739 4.556 -0.005 0.000 0.232 137 H C -0.598 174.790 175.328 0.100 0.000 1.322 137 H CA -0.576 55.509 56.048 0.063 0.000 1.043 137 H CB -0.109 29.679 29.762 0.043 0.000 2.572 137 H HN 0.063 nan 8.280 nan 0.000 0.597 138 H N 2.857 121.973 119.070 0.077 0.000 3.017 138 H HA 0.180 4.734 4.556 -0.003 0.000 0.276 138 H C -2.442 172.922 175.328 0.059 0.000 1.062 138 H CA -2.297 53.793 56.048 0.070 0.000 1.486 138 H CB 0.551 30.353 29.762 0.066 0.000 1.507 138 H HN 0.184 nan 8.280 nan 0.000 0.508 139 P HA 0.021 nan 4.420 nan 0.000 0.268 139 P C -0.538 176.661 177.300 -0.167 0.000 1.208 139 P CA 0.091 63.100 63.100 -0.151 0.000 0.777 139 P CB 0.837 32.452 31.700 -0.141 0.000 0.875 140 L N 3.361 124.541 121.223 -0.071 0.000 2.323 140 L HA 0.446 4.784 4.340 -0.004 0.000 0.265 140 L C -1.725 175.125 176.870 -0.034 0.000 1.012 140 L CA -2.183 52.633 54.840 -0.040 0.000 0.820 140 L CB 1.970 44.025 42.059 -0.008 0.000 1.334 140 L HN 0.277 nan 8.230 nan 0.000 0.427 141 P HA -0.004 nan 4.420 nan 0.000 0.271 141 P C -0.776 176.519 177.300 -0.009 0.000 1.601 141 P CA 0.526 63.613 63.100 -0.021 0.000 0.856 141 P CB -0.291 31.398 31.700 -0.019 0.000 1.820 142 D N -3.273 117.125 120.400 -0.004 0.000 2.520 142 D HA 0.111 4.748 4.640 -0.004 0.000 0.386 142 D C 1.161 177.474 176.300 0.020 0.000 1.267 142 D CA 0.443 54.450 54.000 0.010 0.000 0.958 142 D CB -0.424 40.385 40.800 0.016 0.000 1.462 142 D HN 0.166 nan 8.370 nan 0.000 0.438 143 G N 0.241 109.048 108.800 0.010 0.000 2.211 143 G HA2 -0.123 3.834 3.960 -0.004 0.000 0.201 143 G HA3 -0.123 3.834 3.960 -0.004 0.000 0.201 143 G C 0.221 175.134 174.900 0.021 0.000 0.997 143 G CA 0.113 45.224 45.100 0.019 0.000 0.652 143 G HN 1.026 nan 8.290 nan 0.000 0.500 144 S N 0.873 116.580 115.700 0.011 0.000 2.508 144 S HA 0.719 5.186 4.470 -0.004 0.000 0.284 144 S C 0.527 175.129 174.600 0.002 0.000 1.192 144 S CA 0.600 58.803 58.200 0.006 0.000 1.070 144 S CB 1.897 65.088 63.200 -0.016 0.000 1.004 144 S HN 1.448 nan 8.310 nan 0.000 0.493 145 T N -0.054 114.510 114.554 0.018 0.000 2.732 145 T HA 0.723 5.071 4.350 -0.004 0.000 0.287 145 T C 0.297 175.003 174.700 0.011 0.000 0.993 145 T CA 0.052 62.172 62.100 0.034 0.000 0.966 145 T CB 0.399 69.321 68.868 0.090 0.000 1.047 145 T HN 1.893 nan 8.240 nan 0.000 0.527 146 S N -0.785 114.926 115.700 0.019 0.000 2.701 146 S HA 0.378 4.845 4.470 -0.004 0.000 0.267 146 S C -1.548 173.060 174.600 0.012 0.000 1.034 146 S CA -1.294 56.903 58.200 -0.005 0.000 0.867 146 S CB -0.059 63.157 63.200 0.028 0.000 1.123 146 S HN 0.865 nan 8.310 nan 0.000 0.470 147 L N 1.288 122.506 121.223 -0.009 0.000 2.312 147 L HA 0.859 5.196 4.340 -0.004 0.000 0.281 147 L C 0.406 177.326 176.870 0.084 0.000 1.070 147 L CA -0.524 54.315 54.840 -0.001 0.000 0.805 147 L CB 1.049 43.074 42.059 -0.058 0.000 1.174 147 L HN 1.046 nan 8.230 nan 0.000 0.434 148 A N 2.392 125.233 122.820 0.034 0.000 2.527 148 A HA 0.743 5.060 4.320 -0.004 0.000 0.293 148 A C -1.504 175.968 177.584 -0.187 0.000 1.117 148 A CA -0.390 51.615 52.037 -0.053 0.000 0.723 148 A CB 1.626 20.550 19.000 -0.127 0.000 1.313 148 A HN 0.531 nan 8.150 nan 0.000 0.411 149 F N 2.004 121.505 119.950 -0.749 0.000 2.363 149 F HA 0.490 5.014 4.527 -0.005 0.000 0.366 149 F C -0.786 174.649 175.800 -0.608 0.000 1.083 149 F CA -1.150 56.351 58.000 -0.831 0.000 1.176 149 F CB 0.473 38.517 39.000 -1.594 0.000 1.432 149 F HN 0.382 nan 8.300 nan 0.000 0.482 150 L N 6.422 127.286 121.223 -0.597 0.000 2.433 150 L HA 0.176 4.514 4.340 -0.004 0.000 0.284 150 L C 1.701 178.200 176.870 -0.618 0.000 1.120 150 L CA -0.089 54.475 54.840 -0.461 0.000 0.879 150 L CB 0.469 42.364 42.059 -0.273 0.000 1.232 150 L HN 0.594 nan 8.230 nan 0.000 0.454 151 K N 1.487 121.523 120.400 -0.607 0.000 2.152 151 K HA -0.171 4.146 4.320 -0.004 0.000 0.206 151 K C 1.836 178.250 176.600 -0.310 0.000 1.048 151 K CA 1.626 57.589 56.287 -0.539 0.000 0.933 151 K CB 0.255 32.556 32.500 -0.331 0.000 0.721 151 K HN 0.692 nan 8.250 nan 0.000 0.447 152 S N 1.059 116.642 115.700 -0.195 0.000 2.336 152 S HA -0.106 4.362 4.470 -0.004 0.000 0.214 152 S C 0.133 174.659 174.600 -0.123 0.000 1.032 152 S CA 1.007 59.139 58.200 -0.113 0.000 1.001 152 S CB -0.443 62.727 63.200 -0.050 0.000 0.953 152 S HN 0.370 nan 8.310 nan 0.000 0.430 153 D N 1.655 121.978 120.400 -0.130 0.000 2.533 153 D HA 0.240 4.877 4.640 -0.004 0.000 0.236 153 D C 0.871 177.116 176.300 -0.093 0.000 1.137 153 D CA 0.106 54.048 54.000 -0.095 0.000 0.867 153 D CB 0.337 41.084 40.800 -0.088 0.000 1.170 153 D HN 0.055 nan 8.370 nan 0.000 0.474 154 L N 2.589 123.786 121.223 -0.044 0.000 3.445 154 L HA -0.402 3.935 4.340 -0.004 0.000 0.349 154 L C 0.799 177.669 176.870 0.000 0.000 4.406 154 L CA 2.424 57.258 54.840 -0.012 0.000 0.588 154 L CB -1.686 40.377 42.059 0.007 0.000 3.515 154 L HN 0.705 nan 8.230 nan 0.000 0.667 155 A N 0.219 123.020 122.820 -0.032 0.000 2.494 155 A HA 0.326 4.643 4.320 -0.004 0.000 0.291 155 A C 1.495 179.083 177.584 0.006 0.000 0.951 155 A CA 1.724 53.742 52.037 -0.031 0.000 1.099 155 A CB -1.489 17.381 19.000 -0.217 0.000 0.783 155 A HN 2.255 nan 8.150 nan 0.000 0.433 156 G N 0.698 109.557 108.800 0.099 0.000 2.157 156 G HA2 0.199 4.156 3.960 -0.004 0.000 0.114 156 G HA3 0.199 4.156 3.960 -0.004 0.000 0.114 156 G C -0.307 174.650 174.900 0.095 0.000 1.041 156 G CA -0.179 44.973 45.100 0.087 0.000 0.714 156 G HN 1.650 nan 8.290 nan 0.000 0.492 157 V N 0.293 120.286 119.914 0.133 0.000 2.760 157 V HA 0.520 4.637 4.120 -0.004 0.000 0.309 157 V C -0.047 176.062 176.094 0.025 0.000 1.077 157 V CA -0.734 61.605 62.300 0.066 0.000 0.910 157 V CB 2.021 33.863 31.823 0.031 0.000 1.008 157 V HN 0.413 nan 8.190 nan 0.000 0.424 158 D N 5.245 125.635 120.400 -0.016 0.000 2.450 158 D HA 0.178 4.816 4.640 -0.004 0.000 0.247 158 D C -2.245 173.953 176.300 -0.170 0.000 1.162 158 D CA -0.636 53.310 54.000 -0.089 0.000 0.879 158 D CB 1.104 41.880 40.800 -0.039 0.000 1.163 158 D HN 0.311 nan 8.370 nan 0.000 0.472 159 P HA 0.026 nan 4.420 nan 0.000 0.263 159 P C -0.229 176.992 177.300 -0.131 0.000 1.276 159 P CA -0.345 62.582 63.100 -0.288 0.000 0.986 159 P CB 0.194 31.668 31.700 -0.377 0.000 1.105 181 I N 2.281 122.828 120.570 -0.038 0.000 2.163 181 I HA -0.242 3.926 4.170 -0.004 0.000 0.243 181 I C 2.295 178.456 176.117 0.073 0.000 1.085 181 I CA 1.672 62.960 61.300 -0.020 0.000 1.347 181 I CB -0.276 37.719 38.000 -0.008 0.000 1.044 181 I HN 0.464 nan 8.210 nan 0.000 0.408 182 I N 0.590 121.197 120.570 0.062 0.000 2.118 182 I HA -0.291 3.877 4.170 -0.004 0.000 0.241 182 I C 2.496 178.685 176.117 0.121 0.000 1.070 182 I CA 1.880 63.247 61.300 0.111 0.000 1.327 182 I CB -1.340 36.688 38.000 0.048 0.000 1.034 182 I HN 0.317 nan 8.210 nan 0.000 0.405 183 E N 0.974 121.207 120.200 0.055 0.000 2.106 183 E HA -0.212 4.136 4.350 -0.004 0.000 0.192 183 E C 1.874 178.490 176.600 0.027 0.000 0.984 183 E CA 1.111 57.536 56.400 0.042 0.000 0.806 183 E CB -0.420 29.290 29.700 0.017 0.000 0.750 183 E HN 0.405 nan 8.360 nan 0.000 0.458 184 N N 0.199 118.888 118.700 -0.019 0.000 2.021 184 N HA -0.248 4.490 4.740 -0.004 0.000 0.198 184 N C 1.500 176.958 175.510 -0.087 0.000 1.041 184 N CA 1.652 54.643 53.050 -0.097 0.000 0.862 184 N CB -0.393 37.970 38.487 -0.207 0.000 1.048 184 N HN 0.265 nan 8.380 nan 0.000 0.427 185 Y N 0.324 120.616 120.300 -0.013 0.000 2.181 185 Y HA -0.057 4.491 4.550 -0.004 0.000 0.288 185 Y C 2.662 178.574 175.900 0.021 0.000 1.146 185 Y CA 1.368 59.468 58.100 -0.000 0.000 1.164 185 Y CB -0.132 38.323 38.460 -0.007 0.000 0.982 185 Y HN 0.064 nan 8.280 nan 0.000 0.515 186 R N -0.498 120.117 120.500 0.193 0.000 2.070 186 R HA -0.223 4.114 4.340 -0.004 0.000 0.233 186 R C 2.249 178.601 176.300 0.087 0.000 1.137 186 R CA 1.852 58.030 56.100 0.129 0.000 0.945 186 R CB -0.339 30.026 30.300 0.108 0.000 0.845 186 R HN 0.210 nan 8.270 nan 0.000 0.430 187 Q N -0.196 119.639 119.800 0.059 0.000 2.123 187 Q HA -0.002 4.335 4.340 -0.004 0.000 0.196 187 Q C 1.327 177.344 176.000 0.029 0.000 0.958 187 Q CA 1.493 57.317 55.803 0.036 0.000 0.841 187 Q CB 0.267 29.016 28.738 0.018 0.000 0.915 187 Q HN 0.289 nan 8.270 nan 0.000 0.455 188 N N -0.965 117.743 118.700 0.014 0.000 2.511 188 N HA 0.127 4.864 4.740 -0.004 0.000 0.190 188 N C -0.072 175.449 175.510 0.018 0.000 1.037 188 N CA 0.272 53.322 53.050 0.000 0.000 0.895 188 N CB 0.409 38.874 38.487 -0.038 0.000 1.149 188 N HN 0.156 nan 8.380 nan 0.000 0.437 189 I N 2.661 123.244 120.570 0.021 0.000 2.347 189 I HA 0.053 4.220 4.170 -0.004 0.000 0.294 189 I C 0.697 176.892 176.117 0.129 0.000 1.090 189 I CA -0.325 61.012 61.300 0.062 0.000 1.314 189 I CB 0.435 38.450 38.000 0.025 0.000 1.423 189 I HN 0.081 nan 8.210 nan 0.000 0.503 190 S N 3.906 119.674 115.700 0.113 0.000 2.645 190 S HA 0.236 4.703 4.470 -0.004 0.000 0.266 190 S C 0.956 175.645 174.600 0.149 0.000 1.258 190 S CA -0.628 57.646 58.200 0.124 0.000 0.990 190 S CB 1.430 64.695 63.200 0.108 0.000 0.967 190 S HN 0.651 nan 8.310 nan 0.000 0.556 191 E N 0.444 120.734 120.200 0.150 0.000 2.118 191 E HA -0.165 4.182 4.350 -0.004 0.000 0.195 191 E C 1.729 178.487 176.600 0.262 0.000 0.992 191 E CA 1.400 57.899 56.400 0.164 0.000 0.804 191 E CB -0.041 29.766 29.700 0.178 0.000 0.741 191 E HN 0.636 nan 8.360 nan 0.000 0.458 192 E N 0.574 120.939 120.200 0.275 0.000 2.285 192 E HA -0.125 4.223 4.350 -0.004 0.000 0.194 192 E C 1.416 178.174 176.600 0.262 0.000 0.997 192 E CA 0.573 57.163 56.400 0.317 0.000 0.845 192 E CB 0.021 29.844 29.700 0.206 0.000 0.782 192 E HN 0.304 nan 8.360 nan 0.000 0.491 193 D N 0.734 121.251 120.400 0.195 0.000 2.149 193 D HA -0.111 4.526 4.640 -0.004 0.000 0.201 193 D C 2.020 178.441 176.300 0.202 0.000 0.972 193 D CA 0.408 54.507 54.000 0.165 0.000 0.835 193 D CB -0.040 40.830 40.800 0.116 0.000 0.966 193 D HN 0.099 nan 8.370 nan 0.000 0.476 194 L N -0.472 120.876 121.223 0.207 0.000 2.093 194 L HA -0.034 4.303 4.340 -0.004 0.000 0.208 194 L C 2.024 179.008 176.870 0.190 0.000 1.085 194 L CA 1.381 56.352 54.840 0.217 0.000 0.755 194 L CB -0.643 41.499 42.059 0.137 0.000 0.904 194 L HN 0.082 nan 8.230 nan 0.000 0.435 195 W N -0.653 120.740 121.300 0.156 0.000 2.338 195 W HA -0.244 4.414 4.660 -0.004 0.000 0.304 195 W C 2.492 179.077 176.519 0.110 0.000 1.212 195 W CA 1.496 58.910 57.345 0.116 0.000 1.264 195 W CB -0.264 29.256 29.460 0.098 0.000 1.142 195 W HN 0.249 nan 8.180 nan 0.000 0.512 196 A N -0.014 123.023 122.820 0.362 0.000 1.968 196 A HA -0.172 4.145 4.320 -0.004 0.000 0.217 196 A C 1.773 179.513 177.584 0.259 0.000 1.169 196 A CA 1.645 53.842 52.037 0.267 0.000 0.638 196 A CB -0.747 18.370 19.000 0.195 0.000 0.812 196 A HN 0.261 nan 8.150 nan 0.000 0.446 197 N N 0.046 118.902 118.700 0.260 0.000 2.084 197 N HA -0.137 4.601 4.740 -0.004 0.000 0.190 197 N C 1.629 177.353 175.510 0.356 0.000 1.030 197 N CA 1.491 54.724 53.050 0.304 0.000 0.849 197 N CB -0.601 38.091 38.487 0.342 0.000 1.012 197 N HN 0.412 nan 8.380 nan 0.000 0.423 198 L N 1.986 123.268 121.223 0.099 0.000 2.042 198 L HA -0.141 4.196 4.340 -0.004 0.000 0.210 198 L C 2.187 179.102 176.870 0.075 0.000 1.076 198 L CA 1.813 56.404 54.840 -0.414 0.000 0.749 198 L CB -0.934 40.674 42.059 -0.751 0.000 0.893 198 L HN 0.252 nan 8.230 nan 0.000 0.432 199 E N -1.763 118.563 120.200 0.210 0.000 2.051 199 E HA -0.320 4.027 4.350 -0.004 0.000 0.192 199 E C 2.263 178.983 176.600 0.199 0.000 0.991 199 E CA 1.519 58.046 56.400 0.211 0.000 0.799 199 E CB -0.519 29.311 29.700 0.216 0.000 0.748 199 E HN 0.607 nan 8.360 nan 0.000 0.449 200 Y N 0.396 120.777 120.300 0.135 0.000 2.053 200 Y HA -0.329 4.218 4.550 -0.004 0.000 0.277 200 Y C 2.022 178.002 175.900 0.134 0.000 1.159 200 Y CA 2.399 60.574 58.100 0.126 0.000 1.125 200 Y CB -0.706 37.841 38.460 0.145 0.000 0.969 200 Y HN 0.213 nan 8.280 nan 0.000 0.492 201 F N 0.761 120.833 119.950 0.204 0.000 2.032 201 F HA -0.395 4.130 4.527 -0.004 0.000 0.297 201 F C 2.248 177.989 175.800 -0.099 0.000 1.125 201 F CA 2.528 60.560 58.000 0.054 0.000 1.202 201 F CB -0.571 38.477 39.000 0.080 0.000 0.958 201 F HN 0.184 nan 8.300 nan 0.000 0.491 202 I N -0.670 119.815 120.570 -0.143 0.000 2.614 202 I HA -0.165 4.003 4.170 -0.004 0.000 0.258 202 I C 1.863 177.781 176.117 -0.330 0.000 1.189 202 I CA 1.478 62.580 61.300 -0.331 0.000 1.462 202 I CB -0.861 37.089 38.000 -0.083 0.000 1.092 202 I HN 0.083 nan 8.210 nan 0.000 0.442 203 K N 1.364 121.650 120.400 -0.190 0.000 2.155 203 K HA 0.102 4.419 4.320 -0.004 0.000 0.203 203 K C 2.287 178.730 176.600 -0.261 0.000 1.052 203 K CA 1.213 57.411 56.287 -0.148 0.000 0.948 203 K CB -0.259 32.196 32.500 -0.075 0.000 0.728 203 K HN 0.511 nan 8.250 nan 0.000 0.448 204 A N 1.619 124.235 122.820 -0.341 0.000 1.929 204 A HA -0.088 4.230 4.320 -0.004 0.000 0.216 204 A C 2.085 179.471 177.584 -0.329 0.000 1.176 204 A CA 1.193 53.035 52.037 -0.325 0.000 0.628 204 A CB -0.507 18.310 19.000 -0.306 0.000 0.816 204 A HN 0.425 nan 8.150 nan 0.000 0.444 205 I N -4.445 115.839 120.570 -0.477 0.000 3.081 205 I HA 0.086 4.253 4.170 -0.004 0.000 0.274 205 I C 1.920 177.781 176.117 -0.428 0.000 1.178 205 I CA 0.144 61.166 61.300 -0.464 0.000 1.460 205 I CB -0.296 37.296 38.000 -0.680 0.000 1.137 205 I HN 0.019 nan 8.210 nan 0.000 0.443 206 L N 2.123 123.013 121.223 -0.555 0.000 1.990 206 L HA -0.103 4.235 4.340 -0.004 0.000 0.213 206 L C 0.074 176.643 176.870 -0.501 0.000 1.072 206 L CA 2.814 57.255 54.840 -0.665 0.000 0.755 206 L CB -2.440 38.819 42.059 -1.333 0.000 0.889 206 L HN 0.221 nan 8.230 nan 0.000 0.432 207 P HA -0.107 nan 4.420 nan 0.000 0.218 207 P C 1.642 178.820 177.300 -0.204 0.000 1.148 207 P CA 1.393 64.365 63.100 -0.213 0.000 0.822 207 P CB -0.059 31.572 31.700 -0.115 0.000 0.784 208 T N -0.571 113.863 114.554 -0.200 0.000 2.746 208 T HA -0.133 4.215 4.350 -0.004 0.000 0.267 208 T C 1.920 176.523 174.700 -0.161 0.000 1.039 208 T CA 1.632 63.639 62.100 -0.154 0.000 1.142 208 T CB -0.945 67.844 68.868 -0.132 0.000 0.866 208 T HN 0.059 nan 8.240 nan 0.000 0.444 209 A N 1.484 124.189 122.820 -0.193 0.000 1.933 209 A HA -0.144 4.174 4.320 -0.004 0.000 0.218 209 A C 2.201 179.638 177.584 -0.245 0.000 1.175 209 A CA 1.624 53.575 52.037 -0.143 0.000 0.628 209 A CB -0.509 18.428 19.000 -0.105 0.000 0.814 209 A HN 0.574 nan 8.150 nan 0.000 0.444 210 E N -0.359 119.567 120.200 -0.456 0.000 2.028 210 E HA -0.194 4.154 4.350 -0.004 0.000 0.191 210 E C 2.033 178.424 176.600 -0.349 0.000 0.988 210 E CA 1.356 57.302 56.400 -0.757 0.000 0.799 210 E CB -0.198 29.192 29.700 -0.517 0.000 0.755 210 E HN 0.722 nan 8.360 nan 0.000 0.447 211 E N 0.368 120.446 120.200 -0.205 0.000 2.118 211 E HA -0.187 4.161 4.350 -0.004 0.000 0.195 211 E C 1.924 178.480 176.600 -0.074 0.000 0.992 211 E CA 0.914 57.246 56.400 -0.112 0.000 0.804 211 E CB -0.092 29.555 29.700 -0.090 0.000 0.741 211 E HN 0.213 nan 8.360 nan 0.000 0.458 212 A N 0.302 123.078 122.820 -0.073 0.000 2.119 212 A HA 0.117 4.434 4.320 -0.004 0.000 0.217 212 A C 1.758 179.347 177.584 0.008 0.000 1.153 212 A CA 0.946 52.964 52.037 -0.032 0.000 0.692 212 A CB -0.439 18.540 19.000 -0.034 0.000 0.799 212 A HN 0.345 nan 8.150 nan 0.000 0.458 213 G N -1.449 107.376 108.800 0.040 0.000 2.198 213 G HA2 -0.129 3.828 3.960 -0.004 0.000 0.257 213 G HA3 -0.129 3.828 3.960 -0.004 0.000 0.257 213 G C -0.081 174.914 174.900 0.158 0.000 1.042 213 G CA 0.250 45.434 45.100 0.140 0.000 0.791 213 G HN 0.913 nan 8.290 nan 0.000 0.502 214 V N 0.090 120.123 119.914 0.198 0.000 2.604 214 V HA 0.535 4.653 4.120 -0.004 0.000 0.305 214 V C 0.311 176.549 176.094 0.240 0.000 1.043 214 V CA -0.957 61.426 62.300 0.139 0.000 0.888 214 V CB 1.984 33.844 31.823 0.061 0.000 0.995 214 V HN 0.300 nan 8.190 nan 0.000 0.429 215 K N 4.847 125.296 120.400 0.081 0.000 2.213 215 K HA 0.591 4.908 4.320 -0.004 0.000 0.270 215 K C -0.739 175.936 176.600 0.125 0.000 1.002 215 K CA -0.719 55.604 56.287 0.059 0.000 0.868 215 K CB 1.376 33.845 32.500 -0.053 0.000 1.093 215 K HN 0.449 nan 8.250 nan 0.000 0.454 216 M N 1.720 121.431 119.600 0.185 0.000 2.274 216 M HA 0.363 4.841 4.480 -0.004 0.000 0.344 216 M C -0.096 176.425 176.300 0.369 0.000 1.161 216 M CA -0.550 54.933 55.300 0.305 0.000 1.126 216 M CB 1.041 33.821 32.600 0.299 0.000 1.522 216 M HN 0.718 nan 8.290 nan 0.000 0.461 217 A N 3.886 126.964 122.820 0.430 0.000 2.679 217 A HA 0.580 4.898 4.320 -0.004 0.000 0.288 217 A C -0.740 176.849 177.584 0.008 0.000 1.160 217 A CA -0.625 51.562 52.037 0.249 0.000 0.763 217 A CB 0.561 19.710 19.000 0.248 0.000 1.270 217 A HN 0.899 nan 8.150 nan 0.000 0.417 218 I N 2.077 122.499 120.570 -0.246 0.000 2.496 218 I HA 0.191 4.359 4.170 -0.004 0.000 0.285 218 I C 0.340 176.186 176.117 -0.451 0.000 1.080 218 I CA -0.174 60.636 61.300 -0.815 0.000 1.404 218 I CB 0.486 37.891 38.000 -0.992 0.000 1.403 218 I HN 0.782 nan 8.210 nan 0.000 0.539 219 H N 8.707 127.480 119.070 -0.495 0.000 2.620 219 H HA 0.404 4.957 4.556 -0.005 0.000 0.313 219 H C -2.199 172.902 175.328 -0.379 0.000 1.075 219 H CA -1.646 54.184 56.048 -0.363 0.000 1.397 219 H CB 0.891 30.514 29.762 -0.231 0.000 1.446 219 H HN 0.374 nan 8.280 nan 0.000 0.493 220 P HA -0.070 nan 4.420 nan 0.000 0.272 220 P C -0.629 176.570 177.300 -0.167 0.000 1.248 220 P CA -0.062 62.785 63.100 -0.422 0.000 0.799 220 P CB 0.847 31.873 31.700 -1.124 0.000 0.997 221 D N 0.274 120.555 120.400 -0.198 0.000 2.302 221 D HA 0.163 4.801 4.640 -0.004 0.000 0.248 221 D C -0.240 175.940 176.300 -0.199 0.000 1.094 221 D CA 0.702 54.614 54.000 -0.148 0.000 0.897 221 D CB 0.580 41.297 40.800 -0.138 0.000 1.200 221 D HN 0.299 nan 8.370 nan 0.000 0.429 222 D N 2.137 122.445 120.400 -0.154 0.000 2.389 222 D HA 0.272 4.910 4.640 -0.004 0.000 0.256 222 D C -2.684 173.500 176.300 -0.194 0.000 1.239 222 D CA -1.935 51.964 54.000 -0.168 0.000 0.925 222 D CB 1.577 42.364 40.800 -0.022 0.000 1.145 222 D HN -0.087 nan 8.370 nan 0.000 0.542 223 P HA 0.190 nan 4.420 nan 0.000 0.272 223 P C -2.253 174.655 177.300 -0.653 0.000 1.223 223 P CA -1.226 61.492 63.100 -0.635 0.000 0.784 223 P CB 0.245 31.267 31.700 -1.129 0.000 0.923 224 P HA 0.078 nan 4.420 nan 0.000 0.235 224 P C -1.204 176.039 177.300 -0.096 0.000 1.725 224 P CA 0.274 63.218 63.100 -0.260 0.000 0.894 224 P CB -0.752 30.894 31.700 -0.089 0.000 1.704 225 Y N -4.489 115.785 120.300 -0.043 0.000 2.677 225 Y HA 0.628 5.175 4.550 -0.004 0.000 0.334 225 Y C 0.198 176.069 175.900 -0.048 0.000 1.196 225 Y CA -2.127 55.959 58.100 -0.024 0.000 1.059 225 Y CB -0.029 38.430 38.460 -0.002 0.000 1.315 225 Y HN -0.073 nan 8.280 nan 0.000 0.455 226 G N 1.607 110.528 108.800 0.203 0.000 2.272 226 G HA2 0.422 4.380 3.960 -0.004 0.000 0.247 226 G HA3 0.422 4.380 3.960 -0.004 0.000 0.247 226 G C -0.568 174.403 174.900 0.118 0.000 1.272 226 G CA 0.127 45.293 45.100 0.110 0.000 0.921 226 G HN 0.845 nan 8.290 nan 0.000 0.495 227 I N -1.385 119.187 120.570 0.004 0.000 3.145 227 I HA 0.683 4.850 4.170 -0.004 0.000 0.313 227 I C 0.003 176.089 176.117 -0.053 0.000 1.122 227 I CA -1.436 59.771 61.300 -0.154 0.000 0.987 227 I CB 1.543 39.258 38.000 -0.476 0.000 1.236 227 I HN 0.420 nan 8.210 nan 0.000 0.453 228 F N 2.506 122.499 119.950 0.071 0.000 3.097 228 F HA -0.160 4.364 4.527 -0.005 0.000 0.278 228 F C 1.651 177.496 175.800 0.077 0.000 0.917 228 F CA 1.232 59.272 58.000 0.066 0.000 0.962 228 F CB -2.183 36.864 39.000 0.078 0.000 0.964 228 F HN 1.107 nan 8.300 nan 0.000 0.668 229 G N -1.130 107.788 108.800 0.197 0.000 2.220 229 G HA2 -0.363 3.595 3.960 -0.004 0.000 0.269 229 G HA3 -0.363 3.595 3.960 -0.004 0.000 0.269 229 G C 0.437 175.420 174.900 0.138 0.000 0.977 229 G CA 0.343 45.532 45.100 0.148 0.000 0.634 229 G HN 0.548 nan 8.290 nan 0.000 0.539 230 L N 2.180 123.492 121.223 0.148 0.000 2.417 230 L HA 0.404 4.742 4.340 -0.004 0.000 0.268 230 L C -1.424 175.464 176.870 0.029 0.000 1.158 230 L CA -1.762 53.118 54.840 0.066 0.000 0.819 230 L CB 0.670 42.753 42.059 0.041 0.000 1.112 230 L HN 0.038 nan 8.230 nan 0.000 0.458 231 P HA 0.465 nan 4.420 nan 0.000 0.287 231 P C -1.298 175.978 177.300 -0.040 0.000 1.270 231 P CA -0.841 62.266 63.100 0.012 0.000 0.844 231 P CB 1.598 33.333 31.700 0.058 0.000 1.068 232 R N 1.011 121.501 120.500 -0.017 0.000 2.574 232 R HA 0.455 4.793 4.340 -0.004 0.000 0.288 232 R C 0.764 177.031 176.300 -0.055 0.000 1.004 232 R CA -0.431 55.638 56.100 -0.051 0.000 0.895 232 R CB 1.280 31.557 30.300 -0.039 0.000 1.191 232 R HN 0.488 nan 8.270 nan 0.000 0.444 233 I N -1.119 119.356 120.570 -0.159 0.000 4.312 233 I HA 0.385 4.552 4.170 -0.004 0.000 0.324 233 I C 0.009 176.033 176.117 -0.155 0.000 1.298 233 I CA 0.030 61.182 61.300 -0.247 0.000 1.231 233 I CB 0.674 38.157 38.000 -0.861 0.000 1.152 233 I HN 0.246 nan 8.210 nan 0.000 0.421 234 I N 4.109 124.584 120.570 -0.158 0.000 2.224 234 I HA 0.210 4.378 4.170 -0.004 0.000 0.293 234 I C 0.757 176.927 176.117 0.087 0.000 1.155 234 I CA 0.190 61.460 61.300 -0.050 0.000 1.297 234 I CB -0.651 37.247 38.000 -0.169 0.000 1.487 234 I HN 0.379 nan 8.210 nan 0.000 0.564 235 T N -0.237 114.435 114.554 0.196 0.000 2.993 235 T HA 0.477 4.825 4.350 -0.004 0.000 0.260 235 T C 0.696 175.542 174.700 0.244 0.000 0.939 235 T CA 0.191 62.419 62.100 0.214 0.000 0.886 235 T CB 1.206 70.159 68.868 0.142 0.000 1.209 235 T HN 0.523 nan 8.240 nan 0.000 0.518 236 G N 0.719 109.593 108.800 0.122 0.000 2.489 236 G HA2 0.415 4.372 3.960 -0.004 0.000 0.305 236 G HA3 0.415 4.372 3.960 -0.004 0.000 0.305 236 G C -0.105 174.696 174.900 -0.165 0.000 1.311 236 G CA 0.084 45.130 45.100 -0.090 0.000 0.813 236 G HN 0.018 nan 8.290 nan 0.000 0.480 237 Q N -0.021 119.659 119.800 -0.200 0.000 2.061 237 Q HA -0.139 4.199 4.340 -0.004 0.000 0.204 237 Q C 2.309 178.219 176.000 -0.149 0.000 0.984 237 Q CA 2.945 58.621 55.803 -0.211 0.000 0.846 237 Q CB -0.179 28.419 28.738 -0.233 0.000 0.902 237 Q HN 0.644 nan 8.270 nan 0.000 0.421 238 E N 0.409 120.554 120.200 -0.092 0.000 2.058 238 E HA -0.228 4.120 4.350 -0.004 0.000 0.194 238 E C 1.866 178.488 176.600 0.036 0.000 0.997 238 E CA 1.732 58.101 56.400 -0.051 0.000 0.801 238 E CB -1.082 28.605 29.700 -0.021 0.000 0.746 238 E HN 0.392 nan 8.360 nan 0.000 0.450 239 A N 1.662 124.566 122.820 0.140 0.000 1.883 239 A HA -0.102 4.216 4.320 -0.004 0.000 0.217 239 A C 2.737 180.544 177.584 0.372 0.000 1.186 239 A CA 2.056 54.308 52.037 0.359 0.000 0.624 239 A CB -0.900 18.325 19.000 0.374 0.000 0.822 239 A HN 0.166 nan 8.150 nan 0.000 0.444 240 V N 0.038 120.081 119.914 0.215 0.000 2.255 240 V HA -0.326 3.792 4.120 -0.004 0.000 0.247 240 V C 2.550 178.828 176.094 0.307 0.000 1.051 240 V CA 2.485 64.943 62.300 0.264 0.000 1.018 240 V CB -0.835 31.069 31.823 0.136 0.000 0.641 240 V HN 0.775 nan 8.190 nan 0.000 0.445 241 E N 0.041 120.336 120.200 0.159 0.000 2.058 241 E HA -0.284 4.063 4.350 -0.004 0.000 0.194 241 E C 2.521 179.180 176.600 0.098 0.000 0.997 241 E CA 1.483 57.966 56.400 0.137 0.000 0.801 241 E CB -0.165 29.498 29.700 -0.061 0.000 0.746 241 E HN 0.391 nan 8.360 nan 0.000 0.450 242 R N -0.328 120.194 120.500 0.038 0.000 2.115 242 R HA -0.150 4.187 4.340 -0.004 0.000 0.230 242 R C 2.284 178.598 176.300 0.024 0.000 1.111 242 R CA 1.246 57.281 56.100 -0.110 0.000 0.976 242 R CB -0.349 29.687 30.300 -0.440 0.000 0.870 242 R HN 0.249 nan 8.270 nan 0.000 0.445 243 F N 1.153 121.221 119.950 0.197 0.000 2.060 243 F HA -0.204 4.321 4.527 -0.004 0.000 0.295 243 F C 1.807 177.728 175.800 0.202 0.000 1.120 243 F CA 1.164 59.361 58.000 0.329 0.000 1.205 243 F CB -0.516 38.706 39.000 0.370 0.000 0.986 243 F HN -0.055 nan 8.300 nan 0.000 0.470 244 L N 1.182 122.409 121.223 0.008 0.000 2.129 244 L HA -0.259 4.078 4.340 -0.004 0.000 0.212 244 L C 2.035 178.830 176.870 -0.125 0.000 1.087 244 L CA 1.504 56.282 54.840 -0.102 0.000 0.757 244 L CB -1.466 40.659 42.059 0.111 0.000 0.896 244 L HN 0.282 nan 8.230 nan 0.000 0.434 245 N N -0.855 117.801 118.700 -0.072 0.000 2.494 245 N HA -0.026 4.712 4.740 -0.004 0.000 0.182 245 N C 1.858 177.310 175.510 -0.096 0.000 1.076 245 N CA 0.456 53.463 53.050 -0.072 0.000 0.908 245 N CB 0.080 38.536 38.487 -0.052 0.000 0.967 245 N HN 0.362 nan 8.380 nan 0.000 0.449 246 L N -0.945 120.204 121.223 -0.123 0.000 2.127 246 L HA -0.121 4.216 4.340 -0.004 0.000 0.211 246 L C 0.044 176.912 176.870 -0.004 0.000 1.089 246 L CA 1.040 55.841 54.840 -0.065 0.000 0.757 246 L CB -0.092 41.929 42.059 -0.064 0.000 0.899 246 L HN 0.149 nan 8.230 nan 0.000 0.434 247 Y N -0.527 119.661 120.300 -0.187 0.000 2.264 247 Y HA 0.201 4.749 4.550 -0.004 0.000 0.321 247 Y C -1.211 174.611 175.900 -0.130 0.000 1.199 247 Y CA -1.692 56.322 58.100 -0.143 0.000 1.175 247 Y CB 0.830 39.201 38.460 -0.149 0.000 1.213 247 Y HN -0.123 nan 8.280 nan 0.000 0.414 248 D N 3.587 123.892 120.400 -0.159 0.000 2.422 248 D HA 0.469 5.106 4.640 -0.004 0.000 0.227 248 D C -0.766 175.535 176.300 0.002 0.000 1.190 248 D CA 0.708 54.667 54.000 -0.067 0.000 0.905 248 D CB 0.597 41.338 40.800 -0.098 0.000 1.034 248 D HN 0.392 nan 8.370 nan 0.000 0.507 249 S N 2.321 118.083 115.700 0.103 0.000 2.567 249 S HA 0.158 4.626 4.470 -0.004 0.000 0.270 249 S C 0.588 175.261 174.600 0.121 0.000 1.152 249 S CA -0.680 57.609 58.200 0.148 0.000 0.835 249 S CB 1.250 64.628 63.200 0.295 0.000 1.115 249 S HN 0.394 nan 8.310 nan 0.000 0.459 250 E N 0.429 120.682 120.200 0.090 0.000 2.150 250 E HA -0.140 4.207 4.350 -0.004 0.000 0.193 250 E C 0.752 177.355 176.600 0.006 0.000 0.985 250 E CA 1.102 57.515 56.400 0.022 0.000 0.814 250 E CB -0.191 29.476 29.700 -0.055 0.000 0.752 250 E HN 0.667 nan 8.360 nan 0.000 0.466 251 H N -0.289 118.816 119.070 0.058 0.000 2.545 251 H HA -0.015 4.539 4.556 -0.004 0.000 0.282 251 H C 0.479 175.838 175.328 0.052 0.000 1.020 251 H CA 0.636 56.707 56.048 0.038 0.000 1.243 251 H CB 0.097 29.858 29.762 -0.001 0.000 1.377 251 H HN -0.080 nan 8.280 nan 0.000 0.581 252 N N 0.707 119.513 118.700 0.176 0.000 2.851 252 N HA 0.227 4.964 4.740 -0.004 0.000 0.248 252 N C -0.425 175.214 175.510 0.214 0.000 1.221 252 N CA -0.138 53.008 53.050 0.160 0.000 0.847 252 N CB 0.479 38.998 38.487 0.054 0.000 1.150 252 N HN 0.300 nan 8.380 nan 0.000 0.507 253 G N 0.812 109.797 108.800 0.308 0.000 3.251 253 G HA2 0.662 4.619 3.960 -0.004 0.000 0.248 253 G HA3 0.662 4.619 3.960 -0.004 0.000 0.248 253 G C -0.608 174.515 174.900 0.373 0.000 1.320 253 G CA -0.750 44.537 45.100 0.311 0.000 0.982 253 G HN 0.431 nan 8.290 nan 0.000 0.575 254 I N -3.013 117.702 120.570 0.243 0.000 2.846 254 I HA 0.672 4.840 4.170 -0.004 0.000 0.307 254 I C -0.695 175.468 176.117 0.077 0.000 1.053 254 I CA -0.799 60.575 61.300 0.124 0.000 1.050 254 I CB 2.510 40.574 38.000 0.108 0.000 1.239 254 I HN 0.243 nan 8.210 nan 0.000 0.439 255 T N 5.396 119.916 114.554 -0.056 0.000 2.875 255 T HA 0.270 4.618 4.350 -0.004 0.000 0.307 255 T C 0.001 174.502 174.700 -0.332 0.000 1.013 255 T CA -0.159 61.830 62.100 -0.185 0.000 0.970 255 T CB 0.055 68.730 68.868 -0.322 0.000 0.986 255 T HN 0.556 nan 8.240 nan 0.000 0.536 256 M N 4.780 124.245 119.600 -0.224 0.000 2.685 256 M HA 0.183 4.661 4.480 -0.004 0.000 0.316 256 M C -0.024 176.085 176.300 -0.318 0.000 1.523 256 M CA -0.824 54.369 55.300 -0.179 0.000 1.472 256 M CB -0.974 31.539 32.600 -0.145 0.000 1.525 256 M HN 0.578 nan 8.290 nan 0.000 0.471 257 C N 7.103 126.132 119.300 -0.451 0.000 2.116 257 C HA 0.343 4.801 4.460 -0.004 0.000 0.367 257 C C 1.855 176.661 174.990 -0.307 0.000 1.039 257 C CA -0.173 58.554 59.018 -0.485 0.000 1.465 257 C CB -1.910 25.348 27.740 -0.803 0.000 1.783 257 C HN 0.857 nan 8.230 nan 0.000 0.470 258 V N 3.998 123.814 119.914 -0.163 0.000 2.469 258 V HA -0.000 4.117 4.120 -0.004 0.000 0.251 258 V C 2.135 178.164 176.094 -0.108 0.000 1.064 258 V CA 2.558 64.817 62.300 -0.069 0.000 1.066 258 V CB -1.297 30.500 31.823 -0.044 0.000 0.667 258 V HN 0.784 nan 8.190 nan 0.000 0.461 259 G N -1.016 107.675 108.800 -0.181 0.000 2.813 259 G HA2 -0.006 3.951 3.960 -0.004 0.000 0.209 259 G HA3 -0.006 3.951 3.960 -0.004 0.000 0.209 259 G C 1.525 176.205 174.900 -0.366 0.000 1.150 259 G CA 0.782 45.740 45.100 -0.238 0.000 0.785 259 G HN 0.534 nan 8.290 nan 0.000 0.535 260 S N -0.530 114.944 115.700 -0.377 0.000 2.371 260 S HA 0.063 4.530 4.470 -0.004 0.000 0.219 260 S C 1.890 176.280 174.600 -0.350 0.000 1.040 260 S CA 0.160 58.090 58.200 -0.450 0.000 0.958 260 S CB -0.365 62.538 63.200 -0.495 0.000 0.860 260 S HN 0.478 nan 8.310 nan 0.000 0.487 261 Y N 1.456 121.616 120.300 -0.234 0.000 2.207 261 Y HA -0.166 4.381 4.550 -0.004 0.000 0.287 261 Y C 2.369 178.187 175.900 -0.135 0.000 1.156 261 Y CA 0.819 58.820 58.100 -0.165 0.000 1.182 261 Y CB -0.092 38.284 38.460 -0.139 0.000 0.979 261 Y HN 0.312 nan 8.280 nan 0.000 0.521 262 A N -1.237 121.585 122.820 0.003 0.000 2.278 262 A HA 0.036 4.354 4.320 -0.004 0.000 0.212 262 A C 1.888 179.416 177.584 -0.093 0.000 1.213 262 A CA 0.596 52.619 52.037 -0.024 0.000 0.840 262 A CB -0.436 18.552 19.000 -0.020 0.000 0.866 262 A HN 0.306 nan 8.150 nan 0.000 0.489 263 S N 0.272 115.837 115.700 -0.225 0.000 2.447 263 S HA -0.063 4.404 4.470 -0.004 0.000 0.233 263 S C 0.638 175.265 174.600 0.045 0.000 1.006 263 S CA 0.643 58.623 58.200 -0.367 0.000 0.957 263 S CB -0.050 62.600 63.200 -0.916 0.000 0.773 263 S HN 0.654 nan 8.310 nan 0.000 0.507 264 D N 0.980 121.446 120.400 0.110 0.000 2.427 264 D HA 0.290 4.927 4.640 -0.004 0.000 0.226 264 D C -2.116 174.244 176.300 0.101 0.000 1.076 264 D CA -2.495 51.633 54.000 0.213 0.000 0.849 264 D CB 1.601 42.597 40.800 0.326 0.000 1.052 264 D HN -0.114 nan 8.370 nan 0.000 0.515 265 P HA -0.189 nan 4.420 nan 0.000 0.217 265 P C 1.219 178.544 177.300 0.043 0.000 1.151 265 P CA 1.192 64.327 63.100 0.058 0.000 0.849 265 P CB 0.247 31.985 31.700 0.064 0.000 0.787 266 K N -0.942 119.481 120.400 0.039 0.000 2.318 266 K HA -0.160 4.157 4.320 -0.004 0.000 0.204 266 K C 0.264 176.875 176.600 0.019 0.000 1.044 266 K CA 0.984 57.286 56.287 0.026 0.000 0.932 266 K CB -0.274 32.240 32.500 0.024 0.000 0.734 266 K HN 0.213 nan 8.250 nan 0.000 0.473 267 N N 1.256 119.972 118.700 0.027 0.000 2.473 267 N HA 0.025 4.762 4.740 -0.004 0.000 0.291 267 N C -1.288 174.216 175.510 -0.011 0.000 1.083 267 N CA -0.268 52.782 53.050 -0.001 0.000 0.951 267 N CB 1.676 40.172 38.487 0.016 0.000 1.164 267 N HN 0.084 nan 8.380 nan 0.000 0.480 268 D N 1.205 121.582 120.400 -0.039 0.000 2.472 268 D HA 0.157 4.795 4.640 -0.004 0.000 0.234 268 D C 1.435 177.705 176.300 -0.049 0.000 1.088 268 D CA -0.778 53.203 54.000 -0.031 0.000 0.882 268 D CB 0.639 41.425 40.800 -0.024 0.000 1.037 268 D HN 0.251 nan 8.370 nan 0.000 0.520 269 V N 2.607 122.503 119.914 -0.030 0.000 2.317 269 V HA -0.314 3.803 4.120 -0.004 0.000 0.251 269 V C 2.129 178.202 176.094 -0.036 0.000 1.065 269 V CA 1.421 63.703 62.300 -0.031 0.000 1.049 269 V CB -1.123 30.699 31.823 -0.001 0.000 0.651 269 V HN 0.568 nan 8.190 nan 0.000 0.450 270 L N 0.420 121.634 121.223 -0.015 0.000 2.109 270 L HA 0.023 4.360 4.340 -0.004 0.000 0.207 270 L C 2.954 179.821 176.870 -0.004 0.000 1.086 270 L CA 1.448 56.285 54.840 -0.003 0.000 0.760 270 L CB -0.858 41.211 42.059 0.016 0.000 0.910 270 L HN 0.399 nan 8.230 nan 0.000 0.437 271 A N -0.283 122.531 122.820 -0.009 0.000 1.897 271 A HA -0.157 4.160 4.320 -0.004 0.000 0.215 271 A C 2.359 179.942 177.584 -0.001 0.000 1.181 271 A CA 1.169 53.207 52.037 0.002 0.000 0.620 271 A CB -0.353 18.641 19.000 -0.011 0.000 0.821 271 A HN 0.242 nan 8.150 nan 0.000 0.443 272 M N -0.544 119.025 119.600 -0.053 0.000 2.065 272 M HA -0.171 4.307 4.480 -0.004 0.000 0.259 272 M C 2.324 178.597 176.300 -0.044 0.000 1.071 272 M CA 2.294 57.543 55.300 -0.084 0.000 1.109 272 M CB -1.182 31.286 32.600 -0.220 0.000 1.313 272 M HN 0.486 nan 8.290 nan 0.000 0.408 273 T N -0.160 114.354 114.554 -0.067 0.000 2.635 273 T HA -0.235 4.112 4.350 -0.004 0.000 0.267 273 T C 1.702 176.335 174.700 -0.112 0.000 1.040 273 T CA 1.833 63.877 62.100 -0.094 0.000 1.156 273 T CB -0.392 68.420 68.868 -0.093 0.000 0.863 273 T HN 0.459 nan 8.240 nan 0.000 0.430 274 E N -0.458 119.699 120.200 -0.071 0.000 2.072 274 E HA -0.129 4.218 4.350 -0.004 0.000 0.191 274 E C 2.060 178.564 176.600 -0.161 0.000 0.985 274 E CA 0.778 57.102 56.400 -0.126 0.000 0.801 274 E CB -0.181 29.517 29.700 -0.004 0.000 0.750 274 E HN 0.652 nan 8.360 nan 0.000 0.452 275 Y N 1.087 121.305 120.300 -0.135 0.000 2.081 275 Y HA -0.294 4.253 4.550 -0.005 0.000 0.280 275 Y C 2.050 177.876 175.900 -0.123 0.000 1.163 275 Y CA 2.014 60.048 58.100 -0.110 0.000 1.135 275 Y CB -0.700 37.713 38.460 -0.077 0.000 0.970 275 Y HN 0.076 nan 8.280 nan 0.000 0.498 276 A N 0.754 123.479 122.820 -0.159 0.000 1.892 276 A HA -0.230 4.087 4.320 -0.004 0.000 0.218 276 A C 2.370 179.795 177.584 -0.264 0.000 1.188 276 A CA 2.233 54.147 52.037 -0.206 0.000 0.631 276 A CB -1.330 17.643 19.000 -0.045 0.000 0.822 276 A HN 0.608 nan 8.150 nan 0.000 0.447 277 L N -0.906 120.130 121.223 -0.312 0.000 2.046 277 L HA -0.202 4.135 4.340 -0.004 0.000 0.208 277 L C 2.610 179.132 176.870 -0.581 0.000 1.077 277 L CA 1.695 56.279 54.840 -0.427 0.000 0.747 277 L CB -0.421 41.263 42.059 -0.625 0.000 0.896 277 L HN 0.369 nan 8.230 nan 0.000 0.432 278 K N -0.266 119.751 120.400 -0.638 0.000 2.152 278 K HA -0.220 4.097 4.320 -0.004 0.000 0.206 278 K C 2.171 178.608 176.600 -0.272 0.000 1.048 278 K CA 1.314 57.364 56.287 -0.395 0.000 0.933 278 K CB -0.127 32.234 32.500 -0.232 0.000 0.721 278 K HN 0.193 nan 8.250 nan 0.000 0.447 279 R N 0.586 120.862 120.500 -0.374 0.000 2.300 279 R HA 0.023 4.360 4.340 -0.004 0.000 0.199 279 R C -0.183 176.026 176.300 -0.151 0.000 0.920 279 R CA 0.184 56.103 56.100 -0.302 0.000 1.046 279 R CB 0.021 30.023 30.300 -0.496 0.000 0.984 279 R HN 0.222 nan 8.270 nan 0.000 0.493 280 N N 0.152 118.786 118.700 -0.109 0.000 2.746 280 N HA -0.158 4.579 4.740 -0.004 0.000 0.250 280 N C -0.411 175.109 175.510 0.017 0.000 1.055 280 N CA 0.031 53.075 53.050 -0.009 0.000 0.699 280 N CB -0.075 38.416 38.487 0.006 0.000 0.919 280 N HN 0.121 nan 8.380 nan 0.000 0.548 281 R N -0.027 120.485 120.500 0.019 0.000 2.566 281 R HA 0.305 4.643 4.340 -0.004 0.000 0.388 281 R C -0.195 176.184 176.300 0.131 0.000 0.989 281 R CA -0.068 56.073 56.100 0.068 0.000 1.164 281 R CB 0.432 30.757 30.300 0.042 0.000 1.459 281 R HN 0.339 nan 8.270 nan 0.000 0.553 282 I N 1.430 122.103 120.570 0.171 0.000 2.352 282 I HA 0.138 4.306 4.170 -0.004 0.000 0.290 282 I C 0.601 176.987 176.117 0.448 0.000 1.036 282 I CA 0.195 61.647 61.300 0.255 0.000 1.336 282 I CB 0.813 38.881 38.000 0.115 0.000 1.407 282 I HN 0.076 nan 8.210 nan 0.000 0.497 283 N N 5.452 124.369 118.700 0.361 0.000 2.197 283 N HA 0.276 5.014 4.740 -0.004 0.000 0.201 283 N C -0.541 175.248 175.510 0.464 0.000 1.148 283 N CA -0.083 53.165 53.050 0.330 0.000 0.883 283 N CB 1.027 39.640 38.487 0.210 0.000 1.012 283 N HN 0.453 nan 8.380 nan 0.000 0.507 284 F N 0.951 121.078 119.950 0.296 0.000 2.635 284 F HA 0.388 4.912 4.527 -0.005 0.000 0.314 284 F C -1.738 174.145 175.800 0.137 0.000 1.119 284 F CA -1.146 57.009 58.000 0.259 0.000 1.000 284 F CB 1.362 40.439 39.000 0.128 0.000 1.278 284 F HN -0.295 nan 8.300 nan 0.000 0.446 285 M N 5.100 124.744 119.600 0.073 0.000 2.294 285 M HA 0.378 4.855 4.480 -0.004 0.000 0.335 285 M C -1.210 174.845 176.300 -0.407 0.000 1.079 285 M CA -0.419 54.706 55.300 -0.292 0.000 0.982 285 M CB 1.496 33.867 32.600 -0.382 0.000 1.651 285 M HN 0.555 nan 8.290 nan 0.000 0.437 286 H N 0.633 119.360 119.070 -0.570 0.000 2.569 286 H HA 0.542 5.096 4.556 -0.004 0.000 0.357 286 H C -0.281 174.823 175.328 -0.373 0.000 1.153 286 H CA -0.509 55.235 56.048 -0.506 0.000 1.193 286 H CB 1.854 31.333 29.762 -0.471 0.000 1.602 286 H HN 0.543 nan 8.280 nan 0.000 0.523 287 T N 2.430 116.854 114.554 -0.215 0.000 3.954 287 T HA 0.250 4.598 4.350 -0.004 0.000 0.226 287 T C -0.633 174.078 174.700 0.017 0.000 1.049 287 T CA -0.758 61.230 62.100 -0.187 0.000 1.481 287 T CB -0.431 68.124 68.868 -0.522 0.000 0.853 287 T HN 0.703 nan 8.240 nan 0.000 0.632 288 R N 0.967 121.449 120.500 -0.030 0.000 2.598 288 R HA 0.773 5.110 4.340 -0.004 0.000 0.279 288 R C -0.438 175.832 176.300 -0.049 0.000 0.984 288 R CA -0.952 55.127 56.100 -0.036 0.000 0.999 288 R CB 0.639 30.828 30.300 -0.184 0.000 1.114 288 R HN 0.007 nan 8.270 nan 0.000 0.493 289 N N 0.602 119.250 118.700 -0.087 0.000 2.443 289 N HA 0.491 5.229 4.740 -0.004 0.000 0.295 289 N C -1.739 173.730 175.510 -0.068 0.000 1.076 289 N CA -0.833 52.196 53.050 -0.036 0.000 0.919 289 N CB 1.995 40.485 38.487 0.004 0.000 1.176 289 N HN 0.433 nan 8.380 nan 0.000 0.487 290 V N 1.067 120.961 119.914 -0.035 0.000 2.932 290 V HA 0.491 4.608 4.120 -0.004 0.000 0.307 290 V C -0.848 175.286 176.094 0.067 0.000 1.147 290 V CA -0.582 61.713 62.300 -0.008 0.000 0.951 290 V CB 2.141 33.886 31.823 -0.130 0.000 1.031 290 V HN 0.715 nan 8.190 nan 0.000 0.426 291 T N 4.918 119.573 114.554 0.168 0.000 2.795 291 T HA 0.851 5.199 4.350 -0.004 0.000 0.282 291 T C -0.309 174.604 174.700 0.354 0.000 0.980 291 T CA 0.469 62.721 62.100 0.252 0.000 1.012 291 T CB 0.865 69.901 68.868 0.279 0.000 0.936 291 T HN 1.412 nan 8.240 nan 0.000 0.457 292 A N 3.052 126.055 122.820 0.305 0.000 2.532 292 A HA 1.047 5.365 4.320 -0.004 0.000 0.290 292 A C 0.107 177.896 177.584 0.340 0.000 1.143 292 A CA -0.229 51.935 52.037 0.213 0.000 0.728 292 A CB 1.704 20.760 19.000 0.094 0.000 1.317 292 A HN 1.292 nan 8.150 nan 0.000 0.414 293 G N -1.944 106.961 108.800 0.176 0.000 2.428 293 G HA2 0.613 4.570 3.960 -0.004 0.000 0.305 293 G HA3 0.613 4.570 3.960 -0.004 0.000 0.305 293 G C 0.653 175.640 174.900 0.145 0.000 1.260 293 G CA 0.345 45.625 45.100 0.300 0.000 0.853 293 G HN 1.723 nan 8.290 nan 0.000 0.480 294 A N -0.390 122.556 122.820 0.210 0.000 2.024 294 A HA 0.007 4.324 4.320 -0.004 0.000 0.220 294 A C 1.935 179.582 177.584 0.106 0.000 1.164 294 A CA 2.337 54.443 52.037 0.115 0.000 0.643 294 A CB -0.908 18.159 19.000 0.111 0.000 0.806 294 A HN 1.204 nan 8.150 nan 0.000 0.451 295 W N -1.008 120.299 121.300 0.011 0.000 2.678 295 W HA 0.360 5.017 4.660 -0.005 0.000 0.256 295 W C 0.583 177.093 176.519 -0.015 0.000 1.280 295 W CA 0.891 58.230 57.345 -0.010 0.000 1.345 295 W CB -1.341 28.116 29.460 -0.004 0.000 1.118 295 W HN 0.660 nan 8.180 nan 0.000 0.629 296 G N 1.872 110.178 108.800 -0.823 0.000 2.358 296 G HA2 0.040 3.997 3.960 -0.004 0.000 0.198 296 G HA3 0.040 3.997 3.960 -0.004 0.000 0.198 296 G C -1.095 173.142 174.900 -1.105 0.000 1.220 296 G CA -0.329 44.295 45.100 -0.792 0.000 1.187 296 G HN 0.815 nan 8.290 nan 0.000 0.544 297 F N -0.648 118.769 119.950 -0.889 0.000 2.631 297 F HA 0.887 5.411 4.527 -0.005 0.000 0.308 297 F C -0.923 174.753 175.800 -0.207 0.000 1.097 297 F CA -0.662 57.023 58.000 -0.526 0.000 0.952 297 F CB 2.201 41.088 39.000 -0.188 0.000 1.307 297 F HN 0.783 nan 8.300 nan 0.000 0.450 298 Q N 2.463 122.489 119.800 0.376 0.000 2.268 298 Q HA 0.283 4.621 4.340 -0.004 0.000 0.266 298 Q C -1.670 174.516 176.000 0.310 0.000 1.006 298 Q CA -0.633 55.391 55.803 0.369 0.000 0.824 298 Q CB 2.348 31.337 28.738 0.418 0.000 1.306 298 Q HN 0.865 nan 8.270 nan 0.000 0.424 299 E N 2.321 122.665 120.200 0.239 0.000 2.376 299 E HA 0.145 4.492 4.350 -0.004 0.000 0.266 299 E C -0.201 176.431 176.600 0.053 0.000 1.009 299 E CA 0.356 56.814 56.400 0.097 0.000 0.902 299 E CB 0.821 30.553 29.700 0.053 0.000 0.972 299 E HN 0.642 nan 8.360 nan 0.000 0.439 300 T N -1.127 113.426 114.554 -0.002 0.000 2.938 300 T HA 0.641 4.988 4.350 -0.004 0.000 0.285 300 T C 0.302 174.926 174.700 -0.127 0.000 1.028 300 T CA -0.981 61.102 62.100 -0.028 0.000 1.005 300 T CB 1.341 70.213 68.868 0.006 0.000 1.157 300 T HN 0.517 nan 8.240 nan 0.000 0.550 301 A N 0.050 122.808 122.820 -0.104 0.000 2.536 301 A HA 0.168 4.485 4.320 -0.004 0.000 0.234 301 A C 0.908 178.396 177.584 -0.159 0.000 1.076 301 A CA 0.143 52.109 52.037 -0.118 0.000 0.769 301 A CB -0.625 18.335 19.000 -0.065 0.000 1.020 301 A HN 1.050 nan 8.150 nan 0.000 0.508 302 H N 0.066 119.083 119.070 -0.088 0.000 2.495 302 H HA 0.035 4.587 4.556 -0.005 0.000 0.287 302 H C 0.687 175.880 175.328 -0.225 0.000 1.033 302 H CA 0.655 56.688 56.048 -0.024 0.000 1.307 302 H CB -0.234 29.632 29.762 0.173 0.000 1.401 302 H HN 0.428 nan 8.280 nan 0.000 0.555 303 L N 1.219 122.178 121.223 -0.439 0.000 2.578 303 L HA -0.086 4.251 4.340 -0.004 0.000 0.279 303 L C 1.220 178.023 176.870 -0.113 0.000 1.227 303 L CA 0.480 54.980 54.840 -0.567 0.000 0.900 303 L CB 0.283 42.084 42.059 -0.430 0.000 1.144 303 L HN 0.067 nan 8.230 nan 0.000 0.496 304 S N 2.528 118.265 115.700 0.062 0.000 2.392 304 S HA -0.254 4.213 4.470 -0.004 0.000 0.232 304 S C 1.429 176.058 174.600 0.048 0.000 1.041 304 S CA 1.940 60.199 58.200 0.098 0.000 1.026 304 S CB -0.170 63.107 63.200 0.127 0.000 0.845 304 S HN 0.838 nan 8.310 nan 0.000 0.465 305 Q N -0.531 119.282 119.800 0.021 0.000 2.360 305 Q HA 0.306 4.643 4.340 -0.004 0.000 0.202 305 Q C 1.723 177.726 176.000 0.005 0.000 0.915 305 Q CA 0.297 56.111 55.803 0.018 0.000 0.943 305 Q CB -0.005 28.742 28.738 0.015 0.000 1.064 305 Q HN 0.552 nan 8.270 nan 0.000 0.511 306 A N -0.536 122.276 122.820 -0.013 0.000 2.072 306 A HA 0.288 4.605 4.320 -0.004 0.000 0.216 306 A C 1.012 178.605 177.584 0.015 0.000 1.156 306 A CA 1.015 53.044 52.037 -0.014 0.000 0.701 306 A CB 0.113 19.084 19.000 -0.048 0.000 0.816 306 A HN 0.444 nan 8.150 nan 0.000 0.458 307 G N -1.613 107.204 108.800 0.028 0.000 3.085 307 G HA2 0.439 4.397 3.960 -0.004 0.000 0.264 307 G HA3 0.439 4.397 3.960 -0.004 0.000 0.264 307 G C -0.833 174.105 174.900 0.064 0.000 1.206 307 G CA 0.277 45.410 45.100 0.056 0.000 0.809 307 G HN -0.049 nan 8.290 nan 0.000 0.592 308 D N -0.300 120.144 120.400 0.073 0.000 2.398 308 D HA 0.195 4.833 4.640 -0.004 0.000 0.210 308 D C 0.713 177.049 176.300 0.060 0.000 1.094 308 D CA 0.131 54.175 54.000 0.073 0.000 0.839 308 D CB 0.898 41.752 40.800 0.091 0.000 0.963 308 D HN 0.217 nan 8.370 nan 0.000 0.506 309 I N 1.196 121.801 120.570 0.058 0.000 2.440 309 I HA 0.074 4.242 4.170 -0.004 0.000 0.294 309 I C 0.487 176.650 176.117 0.077 0.000 0.995 309 I CA -0.612 60.725 61.300 0.061 0.000 1.306 309 I CB 1.142 39.179 38.000 0.061 0.000 1.407 309 I HN -0.301 nan 8.210 nan 0.000 0.501 310 D N 6.965 127.408 120.400 0.071 0.000 2.483 310 D HA 0.109 4.747 4.640 -0.004 0.000 0.220 310 D C 0.947 177.303 176.300 0.093 0.000 1.173 310 D CA -0.278 53.767 54.000 0.076 0.000 0.964 310 D CB 0.741 41.576 40.800 0.058 0.000 1.046 310 D HN 0.366 nan 8.370 nan 0.000 0.517 311 M N 2.197 121.876 119.600 0.131 0.000 2.080 311 M HA -0.180 4.297 4.480 -0.004 0.000 0.260 311 M C 1.845 178.197 176.300 0.088 0.000 1.068 311 M CA 1.035 56.431 55.300 0.160 0.000 1.109 311 M CB -1.237 31.504 32.600 0.234 0.000 1.342 311 M HN 0.536 nan 8.290 nan 0.000 0.405 312 N N 0.478 119.204 118.700 0.043 0.000 2.094 312 N HA -0.163 4.574 4.740 -0.004 0.000 0.191 312 N C 1.573 177.110 175.510 0.045 0.000 1.023 312 N CA 1.912 54.972 53.050 0.017 0.000 0.857 312 N CB 0.108 38.604 38.487 0.015 0.000 1.013 312 N HN 0.329 nan 8.380 nan 0.000 0.426 313 A N 0.774 123.626 122.820 0.053 0.000 1.930 313 A HA -0.038 4.280 4.320 -0.004 0.000 0.217 313 A C 2.493 180.111 177.584 0.058 0.000 1.175 313 A CA 1.244 53.312 52.037 0.053 0.000 0.627 313 A CB -0.626 18.403 19.000 0.048 0.000 0.815 313 A HN 0.215 nan 8.150 nan 0.000 0.443 314 V N -0.312 119.640 119.914 0.063 0.000 2.220 314 V HA -0.250 3.868 4.120 -0.004 0.000 0.246 314 V C 2.599 178.725 176.094 0.052 0.000 1.049 314 V CA 2.118 64.446 62.300 0.047 0.000 1.003 314 V CB -1.148 30.711 31.823 0.060 0.000 0.634 314 V HN 0.499 nan 8.190 nan 0.000 0.444 315 V N 0.241 120.212 119.914 0.095 0.000 2.515 315 V HA -0.251 3.866 4.120 -0.004 0.000 0.250 315 V C 2.449 178.623 176.094 0.134 0.000 1.058 315 V CA 2.607 64.988 62.300 0.134 0.000 1.064 315 V CB -0.632 31.319 31.823 0.214 0.000 0.675 315 V HN 0.638 nan 8.190 nan 0.000 0.461 316 K N -0.253 120.203 120.400 0.094 0.000 2.113 316 K HA -0.192 4.125 4.320 -0.004 0.000 0.208 316 K C 2.022 178.681 176.600 0.098 0.000 1.047 316 K CA 2.359 58.691 56.287 0.076 0.000 0.928 316 K CB -0.380 32.150 32.500 0.051 0.000 0.716 316 K HN 0.608 nan 8.250 nan 0.000 0.446 317 L N 0.641 121.932 121.223 0.114 0.000 2.056 317 L HA -0.179 4.158 4.340 -0.004 0.000 0.207 317 L C 2.304 179.322 176.870 0.247 0.000 1.078 317 L CA 1.042 55.993 54.840 0.184 0.000 0.749 317 L CB -0.375 41.763 42.059 0.132 0.000 0.901 317 L HN 0.209 nan 8.230 nan 0.000 0.433 318 L N -1.270 120.047 121.223 0.158 0.000 2.046 318 L HA -0.202 4.135 4.340 -0.004 0.000 0.208 318 L C 2.517 179.580 176.870 0.322 0.000 1.077 318 L CA 0.848 55.826 54.840 0.230 0.000 0.747 318 L CB -0.841 41.320 42.059 0.171 0.000 0.896 318 L HN 0.054 nan 8.230 nan 0.000 0.432 319 V N 0.064 120.124 119.914 0.243 0.000 2.233 319 V HA -0.321 3.797 4.120 -0.004 0.000 0.247 319 V C 2.219 178.373 176.094 0.100 0.000 1.050 319 V CA 2.176 64.574 62.300 0.164 0.000 1.010 319 V CB -0.603 31.261 31.823 0.067 0.000 0.637 319 V HN 0.433 nan 8.190 nan 0.000 0.444 320 D N -1.033 119.391 120.400 0.040 0.000 2.158 320 D HA -0.192 4.445 4.640 -0.004 0.000 0.197 320 D C 1.730 177.900 176.300 -0.216 0.000 0.995 320 D CA 1.645 55.569 54.000 -0.126 0.000 0.846 320 D CB -0.290 40.367 40.800 -0.238 0.000 0.941 320 D HN 0.628 nan 8.370 nan 0.000 0.456 321 Y N 0.837 121.200 120.300 0.104 0.000 2.470 321 Y HA 0.033 4.580 4.550 -0.005 0.000 0.284 321 Y C 0.127 176.118 175.900 0.152 0.000 1.188 321 Y CA -0.257 57.914 58.100 0.119 0.000 1.269 321 Y CB 0.056 38.589 38.460 0.122 0.000 1.094 321 Y HN -0.174 nan 8.280 nan 0.000 0.518 322 D N -0.073 120.459 120.400 0.220 0.000 2.720 322 D HA -0.279 4.358 4.640 -0.004 0.000 0.229 322 D C -0.306 176.147 176.300 0.255 0.000 1.198 322 D CA 0.677 54.795 54.000 0.198 0.000 0.639 322 D CB -0.815 40.055 40.800 0.117 0.000 1.003 322 D HN 0.498 nan 8.370 nan 0.000 0.411 323 W N 1.249 122.641 121.300 0.153 0.000 2.210 323 W HA 0.118 4.776 4.660 -0.005 0.000 0.330 323 W C 0.367 176.954 176.519 0.112 0.000 1.334 323 W CA 0.157 57.577 57.345 0.125 0.000 1.227 323 W CB 0.569 30.101 29.460 0.120 0.000 1.178 323 W HN 0.011 nan 8.180 nan 0.000 0.560 324 Q N 5.261 124.615 119.800 -0.744 0.000 2.339 324 Q HA 0.617 4.955 4.340 -0.004 0.000 0.268 324 Q C 0.054 175.362 176.000 -1.152 0.000 1.027 324 Q CA -0.416 55.006 55.803 -0.636 0.000 0.759 324 Q CB 1.713 30.249 28.738 -0.337 0.000 1.244 324 Q HN 0.759 nan 8.270 nan 0.000 0.464 325 G N 0.850 108.982 108.800 -1.113 0.000 2.335 325 G HA2 0.263 4.221 3.960 -0.004 0.000 0.291 325 G HA3 0.263 4.221 3.960 -0.004 0.000 0.291 325 G C -1.371 173.347 174.900 -0.302 0.000 1.261 325 G CA -0.594 43.979 45.100 -0.878 0.000 0.871 325 G HN 0.339 nan 8.290 nan 0.000 0.491 326 S N -0.612 115.177 115.700 0.147 0.000 2.501 326 S HA 0.766 5.234 4.470 -0.004 0.000 0.301 326 S C -0.655 174.333 174.600 0.646 0.000 1.096 326 S CA -0.489 57.928 58.200 0.361 0.000 1.063 326 S CB 1.565 64.929 63.200 0.274 0.000 1.042 326 S HN 0.871 nan 8.310 nan 0.000 0.494 327 L N 3.150 124.601 121.223 0.381 0.000 2.386 327 L HA 0.689 5.027 4.340 -0.004 0.000 0.271 327 L C -1.224 175.692 176.870 0.077 0.000 0.993 327 L CA -0.702 54.231 54.840 0.156 0.000 0.819 327 L CB 1.349 43.399 42.059 -0.015 0.000 1.294 327 L HN 0.643 nan 8.230 nan 0.000 0.414 328 R N 4.730 125.189 120.500 -0.067 0.000 2.664 328 R HA 0.478 4.816 4.340 -0.004 0.000 0.286 328 R C -2.004 174.138 176.300 -0.264 0.000 0.967 328 R CA -1.796 54.243 56.100 -0.100 0.000 0.933 328 R CB 0.884 31.111 30.300 -0.123 0.000 1.146 328 R HN 0.420 nan 8.270 nan 0.000 0.468 329 P HA -0.225 nan 4.420 nan 0.000 0.218 329 P C -0.464 176.807 177.300 -0.048 0.000 1.148 329 P CA 1.102 64.112 63.100 -0.150 0.000 0.822 329 P CB -0.060 31.613 31.700 -0.045 0.000 0.784 330 D N -0.144 120.137 120.400 -0.198 0.000 8.931 330 D HA -0.203 4.435 4.640 -0.004 0.000 0.291 330 D C -0.602 175.625 176.300 -0.120 0.000 2.461 330 D CA 1.138 54.980 54.000 -0.263 0.000 2.244 330 D CB -0.850 39.713 40.800 -0.394 0.000 0.968 330 D HN 0.280 nan 8.370 nan 0.000 0.690 331 H N -0.813 117.940 119.070 -0.529 0.000 4.084 331 H HA 0.085 4.638 4.556 -0.004 0.000 0.256 331 H C 0.752 175.928 175.328 -0.254 0.000 0.603 331 H CA 1.434 57.189 56.048 -0.489 0.000 0.723 331 H CB -0.771 28.769 29.762 -0.370 0.000 1.176 331 H HN 0.727 nan 8.280 nan 0.000 0.296 332 G N 1.399 110.095 108.800 -0.173 0.000 2.798 332 G HA2 0.689 4.646 3.960 -0.004 0.000 0.286 332 G HA3 0.689 4.646 3.960 -0.004 0.000 0.286 332 G C -0.604 174.228 174.900 -0.113 0.000 1.389 332 G CA -1.157 43.906 45.100 -0.062 0.000 0.894 332 G HN 0.555 nan 8.290 nan 0.000 0.488 333 R N -0.586 119.863 120.500 -0.085 0.000 2.607 333 R HA 0.494 4.831 4.340 -0.004 0.000 0.261 333 R C 0.077 176.321 176.300 -0.094 0.000 1.051 333 R CA -0.816 55.230 56.100 -0.090 0.000 1.110 333 R CB 1.270 31.524 30.300 -0.078 0.000 1.158 333 R HN 0.335 nan 8.270 nan 0.000 0.543 334 R N 2.609 123.069 120.500 -0.067 0.000 2.216 334 R HA 0.271 4.608 4.340 -0.004 0.000 0.332 334 R C -0.584 175.685 176.300 -0.051 0.000 1.056 334 R CA -0.074 56.002 56.100 -0.041 0.000 0.901 334 R CB 0.078 30.387 30.300 0.014 0.000 1.039 334 R HN 0.578 nan 8.270 nan 0.000 0.456 335 I N 1.253 121.760 120.570 -0.105 0.000 2.865 335 I HA 0.540 4.707 4.170 -0.004 0.000 0.302 335 I C -0.821 175.282 176.117 -0.022 0.000 1.140 335 I CA -0.952 60.217 61.300 -0.219 0.000 1.021 335 I CB 1.350 38.926 38.000 -0.706 0.000 1.233 335 I HN 0.610 nan 8.210 nan 0.000 0.427 336 W N 2.184 123.563 121.300 0.131 0.000 2.949 336 W HA -0.188 4.474 4.660 0.003 0.000 0.181 336 W C 1.316 177.945 176.519 0.184 0.000 0.636 336 W CA 0.416 57.833 57.345 0.121 0.000 0.489 336 W CB -1.538 27.939 29.460 0.029 0.000 2.527 336 W HN 0.939 nan 8.180 nan 0.000 0.398 337 G N 0.879 109.947 108.800 0.446 0.000 3.186 337 G HA2 0.050 4.008 3.960 -0.004 0.000 0.214 337 G HA3 0.050 4.008 3.960 -0.004 0.000 0.214 337 G C 0.138 175.202 174.900 0.275 0.000 1.222 337 G CA 0.476 45.755 45.100 0.298 0.000 0.921 337 G HN 0.389 nan 8.290 nan 0.000 0.504 338 D N 0.739 121.320 120.400 0.302 0.000 2.376 338 D HA 0.013 4.650 4.640 -0.004 0.000 0.278 338 D C 0.904 177.214 176.300 0.016 0.000 1.384 338 D CA 0.280 54.322 54.000 0.069 0.000 1.033 338 D CB 0.438 41.197 40.800 -0.069 0.000 1.102 338 D HN 0.162 nan 8.370 nan 0.000 0.530 339 Q N 2.284 122.091 119.800 0.013 0.000 2.296 339 Q HA 0.074 4.411 4.340 -0.004 0.000 0.273 339 Q C -0.291 175.700 176.000 -0.015 0.000 0.900 339 Q CA -0.035 55.778 55.803 0.017 0.000 0.993 339 Q CB 0.244 29.007 28.738 0.042 0.000 1.132 339 Q HN 0.348 nan 8.270 nan 0.000 0.439 340 T N 0.623 115.144 114.554 -0.055 0.000 2.794 340 T HA 0.156 4.504 4.350 -0.004 0.000 0.296 340 T C 0.985 175.670 174.700 -0.025 0.000 0.949 340 T CA -0.222 61.853 62.100 -0.042 0.000 1.101 340 T CB 1.246 70.083 68.868 -0.051 0.000 0.905 340 T HN 0.121 nan 8.240 nan 0.000 0.516 341 K N 1.636 122.022 120.400 -0.024 0.000 1.993 341 K HA 0.005 4.322 4.320 -0.004 0.000 0.220 341 K C 1.322 177.900 176.600 -0.038 0.000 1.028 341 K CA 0.435 56.709 56.287 -0.021 0.000 0.994 341 K CB -0.720 31.756 32.500 -0.039 0.000 0.788 341 K HN 0.668 nan 8.250 nan 0.000 0.445 342 T N 2.816 117.321 114.554 -0.081 0.000 2.510 342 T HA -0.106 4.242 4.350 -0.004 0.000 0.218 342 T C -1.949 172.721 174.700 -0.050 0.000 1.031 342 T CA -0.926 61.105 62.100 -0.114 0.000 1.169 342 T CB -0.224 68.476 68.868 -0.280 0.000 1.007 342 T HN 0.005 nan 8.240 nan 0.000 0.462 343 P HA -0.167 nan 4.420 nan 0.000 0.240 343 P C 1.025 178.161 177.300 -0.274 0.000 0.874 343 P CA 1.725 64.697 63.100 -0.213 0.000 1.103 343 P CB -0.328 31.164 31.700 -0.347 0.000 0.713 344 G N -2.266 106.207 108.800 -0.546 0.000 3.530 344 G HA2 0.083 4.041 3.960 -0.004 0.000 0.269 344 G HA3 0.083 4.041 3.960 -0.004 0.000 0.269 344 G C -0.323 174.163 174.900 -0.691 0.000 1.314 344 G CA 0.120 44.818 45.100 -0.669 0.000 1.441 344 G HN 0.361 nan 8.290 nan 0.000 0.595 345 Y N -0.104 120.066 120.300 -0.217 0.000 2.706 345 Y HA 0.326 4.873 4.550 -0.005 0.000 0.255 345 Y C 1.642 177.510 175.900 -0.053 0.000 1.163 345 Y CA -1.004 57.035 58.100 -0.101 0.000 1.174 345 Y CB 0.930 39.386 38.460 -0.006 0.000 1.200 345 Y HN 0.257 nan 8.280 nan 0.000 0.544 346 G N 0.450 109.243 108.800 -0.012 0.000 2.406 346 G HA2 0.172 4.129 3.960 -0.004 0.000 0.251 346 G HA3 0.172 4.129 3.960 -0.004 0.000 0.251 346 G C 0.954 175.860 174.900 0.010 0.000 1.271 346 G CA -0.334 44.735 45.100 -0.053 0.000 0.859 346 G HN 0.415 nan 8.290 nan 0.000 0.540 347 L N 3.182 124.423 121.223 0.030 0.000 2.013 347 L HA -0.165 4.172 4.340 -0.004 0.000 0.212 347 L C 2.368 179.409 176.870 0.285 0.000 1.073 347 L CA 1.907 56.892 54.840 0.241 0.000 0.753 347 L CB -0.761 41.403 42.059 0.176 0.000 0.890 347 L HN 0.621 nan 8.230 nan 0.000 0.432 348 Y N -0.082 120.285 120.300 0.111 0.000 2.070 348 Y HA -0.246 4.302 4.550 -0.004 0.000 0.280 348 Y C 2.709 178.549 175.900 -0.100 0.000 1.148 348 Y CA 1.575 59.667 58.100 -0.013 0.000 1.125 348 Y CB -1.403 36.945 38.460 -0.188 0.000 0.975 348 Y HN 0.356 nan 8.280 nan 0.000 0.492 349 D N -0.629 119.790 120.400 0.032 0.000 2.234 349 D HA -0.056 4.581 4.640 -0.004 0.000 0.205 349 D C 2.134 178.528 176.300 0.157 0.000 0.962 349 D CA 0.648 54.651 54.000 0.006 0.000 0.855 349 D CB 0.038 40.815 40.800 -0.039 0.000 0.951 349 D HN 0.136 nan 8.370 nan 0.000 0.500 350 R N 0.198 120.815 120.500 0.195 0.000 2.073 350 R HA -0.062 4.276 4.340 -0.004 0.000 0.234 350 R C 2.322 178.826 176.300 0.339 0.000 1.134 350 R CA 1.204 57.445 56.100 0.235 0.000 0.952 350 R CB -0.408 29.971 30.300 0.132 0.000 0.850 350 R HN 0.131 nan 8.270 nan 0.000 0.433 351 A N 1.688 124.745 122.820 0.396 0.000 1.859 351 A HA -0.194 4.124 4.320 -0.004 0.000 0.217 351 A C 2.214 179.892 177.584 0.157 0.000 1.198 351 A CA 1.480 53.653 52.037 0.226 0.000 0.629 351 A CB -0.849 18.246 19.000 0.157 0.000 0.830 351 A HN 0.224 nan 8.150 nan 0.000 0.446 352 L N -0.753 120.548 121.223 0.129 0.000 2.261 352 L HA -0.178 4.159 4.340 -0.004 0.000 0.216 352 L C 2.674 179.577 176.870 0.056 0.000 1.114 352 L CA 0.916 55.815 54.840 0.098 0.000 0.777 352 L CB -0.731 41.369 42.059 0.068 0.000 0.910 352 L HN 0.561 nan 8.230 nan 0.000 0.440 353 G N -0.680 108.067 108.800 -0.089 0.000 2.395 353 G HA2 -0.139 3.819 3.960 -0.004 0.000 0.214 353 G HA3 -0.139 3.819 3.960 -0.004 0.000 0.214 353 G C 1.805 176.845 174.900 0.234 0.000 1.177 353 G CA 0.646 45.541 45.100 -0.342 0.000 0.794 353 G HN 0.428 nan 8.290 nan 0.000 0.532 354 A N 1.112 124.064 122.820 0.219 0.000 1.859 354 A HA -0.174 4.144 4.320 -0.004 0.000 0.217 354 A C 2.697 180.460 177.584 0.299 0.000 1.198 354 A CA 3.408 55.629 52.037 0.307 0.000 0.629 354 A CB -1.478 17.665 19.000 0.238 0.000 0.830 354 A HN 0.644 nan 8.150 nan 0.000 0.446 355 T N -3.558 111.116 114.554 0.200 0.000 2.788 355 T HA -0.265 4.083 4.350 -0.004 0.000 0.268 355 T C 1.813 176.603 174.700 0.151 0.000 1.044 355 T CA 1.765 63.953 62.100 0.147 0.000 1.139 355 T CB -0.629 68.297 68.868 0.098 0.000 0.867 355 T HN 0.522 nan 8.240 nan 0.000 0.454 356 Y N 1.658 121.964 120.300 0.011 0.000 2.151 356 Y HA -0.094 4.454 4.550 -0.003 0.000 0.284 356 Y C 1.737 177.513 175.900 -0.205 0.000 1.166 356 Y CA 1.105 59.129 58.100 -0.126 0.000 1.163 356 Y CB -0.784 37.544 38.460 -0.220 0.000 0.974 356 Y HN 0.277 nan 8.280 nan 0.000 0.511 357 F N 0.427 120.338 119.950 -0.066 0.000 2.259 357 F HA -0.167 4.357 4.527 -0.005 0.000 0.298 357 F C 2.095 177.948 175.800 0.088 0.000 1.088 357 F CA 1.201 59.150 58.000 -0.085 0.000 1.358 357 F CB -0.685 38.312 39.000 -0.006 0.000 1.040 357 F HN 0.085 nan 8.300 nan 0.000 0.505 358 N N 0.661 119.544 118.700 0.305 0.000 2.043 358 N HA -0.157 4.580 4.740 -0.004 0.000 0.193 358 N C 2.317 177.995 175.510 0.281 0.000 1.037 358 N CA 1.508 54.803 53.050 0.408 0.000 0.851 358 N CB -1.297 37.283 38.487 0.156 0.000 1.027 358 N HN 0.343 nan 8.380 nan 0.000 0.422 359 G N 1.637 110.489 108.800 0.087 0.000 2.529 359 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.219 359 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.219 359 G C 1.652 176.554 174.900 0.003 0.000 1.177 359 G CA 0.818 45.930 45.100 0.019 0.000 0.773 359 G HN 0.267 nan 8.290 nan 0.000 0.573 360 L N -1.341 119.825 121.223 -0.094 0.000 2.109 360 L HA 0.015 4.352 4.340 -0.004 0.000 0.207 360 L C 2.599 179.518 176.870 0.081 0.000 1.086 360 L CA 1.086 55.872 54.840 -0.089 0.000 0.760 360 L CB -0.470 41.430 42.059 -0.265 0.000 0.910 360 L HN 0.339 nan 8.230 nan 0.000 0.437 361 Y N 0.668 121.002 120.300 0.058 0.000 2.242 361 Y HA -0.253 4.294 4.550 -0.005 0.000 0.291 361 Y C 2.691 178.656 175.900 0.107 0.000 1.137 361 Y CA 1.751 59.909 58.100 0.096 0.000 1.181 361 Y CB 0.186 38.718 38.460 0.121 0.000 0.989 361 Y HN 0.195 nan 8.280 nan 0.000 0.527 362 E N 0.036 120.324 120.200 0.147 0.000 2.051 362 E HA -0.157 4.190 4.350 -0.004 0.000 0.189 362 E C 2.312 178.897 176.600 -0.025 0.000 0.979 362 E CA 0.878 57.324 56.400 0.075 0.000 0.803 362 E CB -0.259 29.570 29.700 0.215 0.000 0.761 362 E HN 0.512 nan 8.360 nan 0.000 0.451 363 A N 1.933 124.753 122.820 0.001 0.000 1.859 363 A HA -0.256 4.061 4.320 -0.004 0.000 0.217 363 A C 2.005 179.564 177.584 -0.043 0.000 1.198 363 A CA 1.927 53.954 52.037 -0.017 0.000 0.629 363 A CB -0.920 18.075 19.000 -0.008 0.000 0.830 363 A HN 0.338 nan 8.150 nan 0.000 0.446 364 N N -0.656 118.015 118.700 -0.049 0.000 2.166 364 N HA -0.131 4.606 4.740 -0.004 0.000 0.186 364 N C 1.717 177.161 175.510 -0.110 0.000 1.019 364 N CA 1.567 54.583 53.050 -0.057 0.000 0.856 364 N CB -0.322 38.154 38.487 -0.019 0.000 0.993 364 N HN 0.370 nan 8.380 nan 0.000 0.426 365 M N 0.812 120.280 119.600 -0.220 0.000 2.108 365 M HA -0.095 4.382 4.480 -0.004 0.000 0.261 365 M C 1.882 178.103 176.300 -0.131 0.000 1.066 365 M CA 1.238 56.386 55.300 -0.253 0.000 1.107 365 M CB -0.686 31.646 32.600 -0.447 0.000 1.356 365 M HN 0.080 nan 8.290 nan 0.000 0.406 366 R N -0.142 120.301 120.500 -0.095 0.000 2.062 366 R HA 0.102 4.439 4.340 -0.004 0.000 0.226 366 R C 2.220 178.495 176.300 -0.041 0.000 1.125 366 R CA 1.401 57.469 56.100 -0.053 0.000 0.966 366 R CB -1.241 29.040 30.300 -0.032 0.000 0.861 366 R HN 0.399 nan 8.270 nan 0.000 0.433 367 A N 1.236 124.033 122.820 -0.039 0.000 2.042 367 A HA -0.131 4.187 4.320 -0.004 0.000 0.222 367 A C 2.002 179.568 177.584 -0.030 0.000 1.167 367 A CA 1.947 53.967 52.037 -0.028 0.000 0.649 367 A CB -0.392 18.594 19.000 -0.023 0.000 0.809 367 A HN 0.348 nan 8.150 nan 0.000 0.457 368 A N -1.771 121.024 122.820 -0.041 0.000 2.307 368 A HA 0.448 4.765 4.320 -0.004 0.000 0.218 368 A C 1.635 179.198 177.584 -0.035 0.000 1.228 368 A CA 0.989 53.003 52.037 -0.038 0.000 0.857 368 A CB -0.994 17.980 19.000 -0.044 0.000 0.897 368 A HN 1.887 nan 8.150 nan 0.000 0.495 369 G N -0.031 108.749 108.800 -0.034 0.000 2.249 369 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.273 369 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.273 369 G C 0.105 174.987 174.900 -0.030 0.000 1.036 369 G CA 0.943 46.027 45.100 -0.027 0.000 0.824 369 G HN 0.612 nan 8.290 nan 0.000 0.504 370 K N -0.524 119.849 120.400 -0.045 0.000 2.166 370 K HA 0.667 4.985 4.320 -0.004 0.000 0.245 370 K C 0.194 176.760 176.600 -0.056 0.000 0.967 370 K CA -0.222 56.036 56.287 -0.048 0.000 0.863 370 K CB 1.597 34.060 32.500 -0.062 0.000 1.107 370 K HN 0.112 nan 8.250 nan 0.000 0.436 371 T N 2.813 117.341 114.554 -0.043 0.000 2.770 371 T HA 0.368 4.715 4.350 -0.004 0.000 0.297 371 T C -2.399 172.272 174.700 -0.049 0.000 0.997 371 T CA -2.085 59.996 62.100 -0.033 0.000 0.949 371 T CB 0.548 69.413 68.868 -0.005 0.000 0.941 371 T HN 0.289 nan 8.240 nan 0.000 0.457 372 P HA 0.423 nan 4.420 nan 0.000 0.275 372 P C -1.053 176.243 177.300 -0.007 0.000 1.228 372 P CA -0.239 62.796 63.100 -0.108 0.000 0.786 372 P CB 0.941 32.585 31.700 -0.092 0.000 0.927 373 D N 0.367 120.696 120.400 -0.118 0.000 2.619 373 D HA 0.430 5.067 4.640 -0.004 0.000 0.241 373 D C -0.959 175.157 176.300 -0.306 0.000 1.087 373 D CA -0.542 53.401 54.000 -0.095 0.000 0.851 373 D CB 0.900 41.620 40.800 -0.135 0.000 1.474 373 D HN 0.165 nan 8.370 nan 0.000 0.478 374 F N 1.355 121.325 119.950 0.032 0.000 2.724 374 F HA 0.339 4.864 4.527 -0.004 0.000 0.310 374 F C 1.709 177.523 175.800 0.022 0.000 1.107 374 F CA -0.064 57.957 58.000 0.036 0.000 1.218 374 F CB 1.270 40.302 39.000 0.054 0.000 1.042 374 F HN 0.658 nan 8.300 nan 0.000 0.540 375 G N 1.249 110.126 108.800 0.129 0.000 2.162 375 G HA2 -0.333 3.625 3.960 -0.004 0.000 0.260 375 G HA3 -0.333 3.625 3.960 -0.004 0.000 0.260 375 G C 0.302 175.260 174.900 0.097 0.000 0.976 375 G CA -0.128 45.030 45.100 0.097 0.000 0.655 375 G HN 0.313 nan 8.290 nan 0.000 0.533 376 I N 0.875 121.517 120.570 0.119 0.000 2.505 376 I HA 0.158 4.325 4.170 -0.004 0.000 0.287 376 I C 1.452 177.606 176.117 0.062 0.000 1.104 376 I CA -0.096 61.253 61.300 0.082 0.000 1.387 376 I CB 0.882 38.929 38.000 0.079 0.000 1.404 376 I HN -0.054 nan 8.210 nan 0.000 0.528 377 K N 5.228 125.655 120.400 0.045 0.000 2.335 377 K HA 0.365 4.683 4.320 -0.004 0.000 0.195 377 K C 0.249 176.865 176.600 0.027 0.000 1.058 377 K CA 0.294 56.602 56.287 0.036 0.000 0.988 377 K CB 0.627 33.146 32.500 0.031 0.000 0.880 377 K HN 0.594 nan 8.250 nan 0.000 0.513 378 A N 1.077 123.911 122.820 0.023 0.000 2.393 378 A HA 0.467 4.785 4.320 -0.004 0.000 0.306 378 A C 0.174 177.766 177.584 0.013 0.000 1.050 378 A CA -0.563 51.484 52.037 0.016 0.000 0.724 378 A CB 1.506 20.513 19.000 0.012 0.000 1.248 378 A HN -0.012 nan 8.150 nan 0.000 0.424 379 K N 0.176 120.582 120.400 0.010 0.000 2.243 379 K HA 0.086 4.404 4.320 -0.004 0.000 0.201 379 K C 0.323 176.924 176.600 0.001 0.000 1.051 379 K CA 1.570 57.860 56.287 0.005 0.000 0.970 379 K CB 0.209 32.711 32.500 0.003 0.000 0.755 379 K HN 0.867 nan 8.250 nan 0.000 0.465 380 T N -2.669 111.887 114.554 0.003 0.000 2.900 380 T HA 0.466 4.814 4.350 -0.004 0.000 0.303 380 T C -0.752 173.949 174.700 0.002 0.000 1.142 380 T CA -0.941 61.159 62.100 0.001 0.000 1.007 380 T CB 2.157 71.025 68.868 0.001 0.000 1.156 380 T HN -0.276 nan 8.240 nan 0.000 0.490 381 V N 1.971 121.886 119.914 0.001 0.000 2.326 381 V HA 0.679 4.797 4.120 -0.004 0.000 0.281 381 V C 1.183 177.278 176.094 0.001 0.000 1.015 381 V CA 0.456 62.757 62.300 0.001 0.000 0.823 381 V CB 0.214 32.038 31.823 0.001 0.000 1.009 381 V HN 1.569 nan 8.190 nan 0.000 0.436 382 G N 3.865 112.666 108.800 0.002 0.000 2.184 382 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.206 382 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.206 382 G C 0.447 175.348 174.900 0.001 0.000 0.995 382 G CA 0.697 45.798 45.100 0.001 0.000 0.651 382 G HN 0.947 nan 8.290 nan 0.000 0.511 383 T N -2.778 111.777 114.554 0.001 0.000 2.292 383 T HA 0.720 5.068 4.350 -0.004 0.000 0.205 383 T C 0.194 174.895 174.700 0.002 0.000 0.863 383 T CA 0.935 63.036 62.100 0.001 0.000 1.243 383 T CB 1.345 70.213 68.868 0.000 0.000 3.036 383 T HN 0.939 nan 8.240 nan 0.000 0.446 384 K N 0.635 121.036 120.400 0.002 0.000 8.581 384 K HA -0.056 4.261 4.320 -0.004 0.000 0.689 384 K C -0.887 175.715 176.600 0.002 0.000 2.515 384 K CA 0.033 56.321 56.287 0.002 0.000 1.898 384 K CB -0.629 31.873 32.500 0.004 0.000 2.265 384 K HN 0.926 nan 8.250 nan 0.000 0.359 385 E N 0.000 120.202 120.200 0.003 0.000 2.725 385 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 385 E CA 0.000 56.401 56.400 0.002 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