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 1t7y_1_A DATA FIRST_RESID 5 DATA SEQUENCE DGRYSLTYIY TGLSKHVEDV PAFQALGSLN DLQFFRYNSK DRKSQPMGLW DATA SEQUENCE RQVEGMEDWK QDSQLQKARE DIFMETLKDI VEYYKDSTGS HVLQGRFGCE DATA SEQUENCE IENNRSSGAF WKYYYDGKDY IEFNKEIPAW VPFDPAAQIT KQKWEAEPVY DATA SEQUENCE VQRAKAYLEE ECPATLRKYL KYSKNILDRQ DPPSVVVTSH QAPGEKKKLK DATA SEQUENCE cLAYDFYPGK IDVHWTRAGE VQEPELRGDV LHNGNGTYQS WVVVAVPPQD DATA SEQUENCE TAPYScHVQH SSLAQPLVVP WEA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.366 176.300 0.110 0.000 2.045 5 D CA 0.000 54.075 54.000 0.125 0.000 0.868 5 D CB 0.000 40.890 40.800 0.150 0.000 0.688 6 G N -0.505 108.391 108.800 0.160 0.000 3.209 6 G HA2 0.575 4.535 3.960 0.000 0.000 0.236 6 G HA3 0.575 4.535 3.960 0.000 0.000 0.236 6 G C -0.699 174.118 174.900 -0.137 0.000 1.329 6 G CA -0.523 44.559 45.100 -0.030 0.000 1.015 6 G HN 0.162 nan 8.290 nan 0.000 0.571 7 R N -0.344 119.958 120.500 -0.330 0.000 2.308 7 R HA 0.432 4.772 4.340 0.000 0.000 0.305 7 R C -1.535 174.406 176.300 -0.597 0.000 1.053 7 R CA -0.069 55.864 56.100 -0.277 0.000 0.957 7 R CB 0.952 31.157 30.300 -0.158 0.000 1.022 7 R HN 0.496 nan 8.270 nan 0.000 0.461 8 Y N -0.601 119.740 120.300 0.068 0.000 2.504 8 Y HA 0.269 4.819 4.550 0.001 0.000 0.344 8 Y C -0.076 175.869 175.900 0.075 0.000 1.023 8 Y CA -0.701 57.448 58.100 0.082 0.000 1.020 8 Y CB 2.437 40.944 38.460 0.078 0.000 1.282 8 Y HN 0.601 nan 8.280 nan 0.000 0.454 9 S N 2.298 118.133 115.700 0.226 0.000 2.575 9 S HA 0.690 5.160 4.470 0.000 0.000 0.278 9 S C -1.957 172.726 174.600 0.139 0.000 1.139 9 S CA -0.759 57.541 58.200 0.166 0.000 0.954 9 S CB 1.797 65.096 63.200 0.165 0.000 1.054 9 S HN 0.604 nan 8.310 nan 0.000 0.483 10 L N 2.541 123.816 121.223 0.086 0.000 2.280 10 L HA 0.783 5.123 4.340 0.000 0.000 0.287 10 L C -0.802 176.076 176.870 0.013 0.000 1.023 10 L CA 0.417 55.270 54.840 0.022 0.000 0.819 10 L CB 1.329 43.377 42.059 -0.017 0.000 1.212 10 L HN 0.908 nan 8.230 nan 0.000 0.420 11 T N 4.515 119.042 114.554 -0.045 0.000 2.861 11 T HA 0.572 4.923 4.350 0.000 0.000 0.287 11 T C -1.274 173.242 174.700 -0.307 0.000 1.003 11 T CA -0.188 61.907 62.100 -0.007 0.000 0.977 11 T CB 0.938 69.891 68.868 0.140 0.000 0.996 11 T HN 0.337 nan 8.240 nan 0.000 0.448 12 Y N 1.483 121.589 120.300 -0.323 0.000 2.485 12 Y HA 0.731 5.281 4.550 0.000 0.000 0.345 12 Y C 0.021 175.539 175.900 -0.637 0.000 0.998 12 Y CA -1.180 56.570 58.100 -0.584 0.000 1.059 12 Y CB 1.576 39.279 38.460 -1.262 0.000 1.234 12 Y HN 0.424 nan 8.280 nan 0.000 0.461 13 I N 3.245 123.673 120.570 -0.236 0.000 2.534 13 I HA 0.274 4.444 4.170 0.000 0.000 0.288 13 I C -1.578 174.544 176.117 0.009 0.000 1.077 13 I CA -0.944 60.265 61.300 -0.151 0.000 1.051 13 I CB 1.753 39.703 38.000 -0.084 0.000 1.234 13 I HN 0.429 nan 8.210 nan 0.000 0.425 14 Y N 3.334 123.558 120.300 -0.127 0.000 2.352 14 Y HA 0.525 5.075 4.550 0.001 0.000 0.339 14 Y C 0.203 175.895 175.900 -0.348 0.000 0.992 14 Y CA -1.510 56.330 58.100 -0.433 0.000 1.100 14 Y CB 2.316 40.416 38.460 -0.599 0.000 1.192 14 Y HN 0.345 nan 8.280 nan 0.000 0.458 15 T N 2.661 117.010 114.554 -0.341 0.000 2.840 15 T HA 0.662 5.012 4.350 0.000 0.000 0.287 15 T C -0.004 174.691 174.700 -0.009 0.000 0.991 15 T CA -0.783 61.286 62.100 -0.051 0.000 0.964 15 T CB 1.295 70.125 68.868 -0.062 0.000 0.954 15 T HN 0.835 nan 8.240 nan 0.000 0.438 16 G N 2.539 111.606 108.800 0.444 0.000 2.566 16 G HA2 0.706 4.667 3.960 0.000 0.000 0.311 16 G HA3 0.706 4.667 3.960 0.000 0.000 0.311 16 G C -1.264 173.869 174.900 0.389 0.000 1.322 16 G CA -0.670 44.761 45.100 0.552 0.000 0.969 16 G HN 0.671 nan 8.290 nan 0.000 0.490 17 L N 1.933 123.334 121.223 0.297 0.000 2.333 17 L HA 0.294 4.634 4.340 0.000 0.000 0.280 17 L C 1.639 178.657 176.870 0.247 0.000 1.004 17 L CA -0.838 54.146 54.840 0.239 0.000 0.820 17 L CB 2.230 44.404 42.059 0.191 0.000 1.247 17 L HN 0.729 nan 8.230 nan 0.000 0.416 18 S N 1.570 117.406 115.700 0.227 0.000 2.402 18 S HA -0.109 4.362 4.470 0.000 0.000 0.229 18 S C 0.869 175.563 174.600 0.157 0.000 1.021 18 S CA 0.716 59.041 58.200 0.209 0.000 0.974 18 S CB 0.008 63.358 63.200 0.250 0.000 0.800 18 S HN 0.644 nan 8.310 nan 0.000 0.484 19 K N 1.574 122.042 120.400 0.113 0.000 2.920 19 K HA 0.192 4.512 4.320 0.000 0.000 0.175 19 K C -0.902 175.709 176.600 0.018 0.000 1.099 19 K CA -0.598 55.711 56.287 0.037 0.000 0.939 19 K CB 0.243 32.737 32.500 -0.009 0.000 1.148 19 K HN 0.683 nan 8.250 nan 0.000 0.613 20 H N 0.166 119.264 119.070 0.047 0.000 2.848 20 H HA 0.230 4.786 4.556 0.000 0.000 0.341 20 H C 0.380 175.720 175.328 0.020 0.000 1.060 20 H CA -0.686 55.384 56.048 0.036 0.000 1.444 20 H CB 0.578 30.368 29.762 0.048 0.000 1.446 20 H HN 0.076 nan 8.280 nan 0.000 0.583 21 V N 0.653 120.587 119.914 0.033 0.000 3.214 21 V HA 0.184 4.305 4.120 0.000 0.000 0.306 21 V C 0.393 176.532 176.094 0.074 0.000 1.078 21 V CA -1.220 61.073 62.300 -0.012 0.000 1.077 21 V CB 1.036 32.863 31.823 0.006 0.000 1.121 21 V HN 0.864 nan 8.190 nan 0.000 0.468 22 E N 1.343 121.562 120.200 0.032 0.000 2.465 22 E HA 0.040 4.391 4.350 0.000 0.000 0.260 22 E C 0.077 176.719 176.600 0.070 0.000 0.980 22 E CA 0.954 57.391 56.400 0.062 0.000 0.927 22 E CB 0.079 29.793 29.700 0.023 0.000 0.934 22 E HN 0.866 nan 8.360 nan 0.000 0.459 23 D N 0.171 120.618 120.400 0.079 0.000 3.006 23 D HA -0.148 4.493 4.640 0.000 0.000 0.205 23 D C -0.684 175.632 176.300 0.026 0.000 1.075 23 D CA 0.627 54.649 54.000 0.037 0.000 1.000 23 D CB -1.014 39.796 40.800 0.016 0.000 1.097 23 D HN 0.159 nan 8.370 nan 0.000 0.426 24 V N 1.970 121.922 119.914 0.063 0.000 2.409 24 V HA 0.329 4.449 4.120 0.000 0.000 0.290 24 V C -1.951 174.126 176.094 -0.029 0.000 1.017 24 V CA -1.284 61.032 62.300 0.027 0.000 0.841 24 V CB 2.241 34.097 31.823 0.055 0.000 1.003 24 V HN -0.138 nan 8.190 nan 0.000 0.426 25 P HA 0.068 nan 4.420 nan 0.000 0.267 25 P C 0.609 177.797 177.300 -0.186 0.000 1.200 25 P CA 0.081 63.059 63.100 -0.204 0.000 0.772 25 P CB 1.206 32.821 31.700 -0.142 0.000 0.855 26 A N 2.890 125.541 122.820 -0.281 0.000 2.014 26 A HA -0.024 4.297 4.320 0.000 0.000 0.218 26 A C 0.693 178.374 177.584 0.162 0.000 1.163 26 A CA 1.081 53.098 52.037 -0.033 0.000 0.652 26 A CB -0.603 18.402 19.000 0.009 0.000 0.808 26 A HN 0.567 nan 8.150 nan 0.000 0.449 27 F N -0.720 119.208 119.950 -0.036 0.000 2.556 27 F HA 0.602 5.129 4.527 0.000 0.000 0.314 27 F C -0.705 175.062 175.800 -0.055 0.000 1.106 27 F CA -0.766 57.224 58.000 -0.017 0.000 0.911 27 F CB 1.637 40.642 39.000 0.008 0.000 1.190 27 F HN 0.107 nan 8.300 nan 0.000 0.448 28 Q N 3.945 123.250 119.800 -0.825 0.000 2.315 28 Q HA 0.797 5.138 4.340 0.000 0.000 0.273 28 Q C -1.626 173.929 176.000 -0.741 0.000 1.053 28 Q CA -1.178 54.295 55.803 -0.549 0.000 0.817 28 Q CB 2.482 31.036 28.738 -0.307 0.000 1.326 28 Q HN 0.815 nan 8.270 nan 0.000 0.423 29 A N 2.041 124.631 122.820 -0.384 0.000 2.401 29 A HA 0.923 5.243 4.320 0.000 0.000 0.310 29 A C -1.568 175.840 177.584 -0.294 0.000 1.075 29 A CA -0.504 51.443 52.037 -0.149 0.000 0.746 29 A CB 1.018 20.091 19.000 0.122 0.000 1.277 29 A HN 0.537 nan 8.150 nan 0.000 0.425 30 L N -1.309 119.774 121.223 -0.233 0.000 2.568 30 L HA 1.035 5.375 4.340 0.000 0.000 0.257 30 L C -0.248 176.472 176.870 -0.250 0.000 1.024 30 L CA -0.322 54.195 54.840 -0.539 0.000 0.854 30 L CB 1.465 43.296 42.059 -0.380 0.000 1.460 30 L HN 1.209 nan 8.230 nan 0.000 0.409 31 G N -0.224 108.322 108.800 -0.423 0.000 2.706 31 G HA2 0.769 4.730 3.960 0.000 0.000 0.297 31 G HA3 0.769 4.730 3.960 0.000 0.000 0.297 31 G C -1.545 173.064 174.900 -0.485 0.000 1.403 31 G CA -0.301 44.535 45.100 -0.439 0.000 0.954 31 G HN 0.986 nan 8.290 nan 0.000 0.500 32 S N -0.075 115.575 115.700 -0.083 0.000 2.595 32 S HA 0.752 5.222 4.470 0.000 0.000 0.281 32 S C -1.039 173.690 174.600 0.215 0.000 1.117 32 S CA -0.837 57.437 58.200 0.123 0.000 0.873 32 S CB 2.038 65.257 63.200 0.032 0.000 1.108 32 S HN 0.574 nan 8.310 nan 0.000 0.477 33 L N 2.548 123.879 121.223 0.181 0.000 2.316 33 L HA 0.495 4.835 4.340 0.000 0.000 0.280 33 L C 0.031 177.055 176.870 0.257 0.000 1.006 33 L CA -0.512 54.425 54.840 0.162 0.000 0.836 33 L CB 0.850 42.959 42.059 0.084 0.000 1.221 33 L HN 0.814 nan 8.230 nan 0.000 0.418 34 N N 1.962 120.797 118.700 0.225 0.000 1.188 34 N HA -0.313 4.427 4.740 0.000 0.000 0.128 34 N C 0.600 176.234 175.510 0.206 0.000 0.759 34 N CA 1.943 55.121 53.050 0.213 0.000 0.905 34 N CB -0.584 38.062 38.487 0.265 0.000 1.156 34 N HN 0.903 nan 8.380 nan 0.000 0.553 35 D N 1.586 122.141 120.400 0.259 0.000 2.328 35 D HA 0.129 4.769 4.640 0.000 0.000 0.226 35 D C 0.258 176.711 176.300 0.256 0.000 1.066 35 D CA 0.448 54.600 54.000 0.253 0.000 0.861 35 D CB -0.325 40.670 40.800 0.324 0.000 0.912 35 D HN 0.483 nan 8.370 nan 0.000 0.521 36 L N 0.098 121.499 121.223 0.297 0.000 2.354 36 L HA 0.389 4.729 4.340 0.000 0.000 0.269 36 L C -0.061 176.945 176.870 0.227 0.000 1.005 36 L CA -1.076 53.950 54.840 0.311 0.000 0.819 36 L CB 2.425 44.801 42.059 0.530 0.000 1.311 36 L HN -0.138 nan 8.230 nan 0.000 0.423 37 Q N 1.548 121.440 119.800 0.153 0.000 2.274 37 Q HA 0.225 4.565 4.340 0.000 0.000 0.256 37 Q C -0.147 175.859 176.000 0.010 0.000 0.927 37 Q CA -0.418 55.385 55.803 -0.000 0.000 0.939 37 Q CB 1.060 29.749 28.738 -0.081 0.000 1.201 37 Q HN 0.627 nan 8.270 nan 0.000 0.426 38 F N 3.633 123.393 119.950 -0.316 0.000 2.731 38 F HA 0.385 4.913 4.527 0.000 0.000 0.298 38 F C -0.503 175.212 175.800 -0.141 0.000 1.106 38 F CA -0.677 57.023 58.000 -0.499 0.000 1.329 38 F CB 0.415 38.547 39.000 -1.446 0.000 1.100 38 F HN 0.390 nan 8.300 nan 0.000 0.592 39 F N 1.534 120.978 119.950 -0.843 0.000 2.831 39 F HA 0.739 5.266 4.527 0.000 0.000 0.318 39 F C -1.411 174.124 175.800 -0.443 0.000 1.174 39 F CA -1.901 55.716 58.000 -0.639 0.000 0.918 39 F CB 1.079 39.691 39.000 -0.647 0.000 1.364 39 F HN 0.074 nan 8.300 nan 0.000 0.475 40 R N 1.535 121.335 120.500 -1.166 0.000 2.690 40 R HA 0.684 5.024 4.340 0.000 0.000 0.269 40 R C -2.633 173.375 176.300 -0.486 0.000 1.037 40 R CA -0.936 54.545 56.100 -1.033 0.000 0.877 40 R CB 1.989 31.976 30.300 -0.521 0.000 1.255 40 R HN 1.133 nan 8.270 nan 0.000 0.467 41 Y N 1.706 121.741 120.300 -0.442 0.000 2.521 41 Y HA 0.451 5.001 4.550 0.000 0.000 0.328 41 Y C -2.215 173.616 175.900 -0.115 0.000 1.151 41 Y CA -0.652 57.377 58.100 -0.118 0.000 1.054 41 Y CB 1.962 40.503 38.460 0.136 0.000 1.338 41 Y HN 1.100 nan 8.280 nan 0.000 0.453 42 N N 0.204 118.572 118.700 -0.553 0.000 2.525 42 N HA 0.357 5.097 4.740 0.000 0.000 0.270 42 N C -0.400 174.841 175.510 -0.449 0.000 1.321 42 N CA -0.315 52.543 53.050 -0.320 0.000 0.797 42 N CB 1.555 39.906 38.487 -0.228 0.000 1.529 42 N HN 0.426 nan 8.380 nan 0.000 0.491 43 S N -1.179 114.458 115.700 -0.105 0.000 2.555 43 S HA -0.101 4.370 4.470 0.000 0.000 0.230 43 S C 1.205 175.728 174.600 -0.129 0.000 0.978 43 S CA 0.616 58.782 58.200 -0.057 0.000 0.934 43 S CB -0.313 62.924 63.200 0.061 0.000 0.766 43 S HN 0.657 nan 8.310 nan 0.000 0.533 44 K N 1.254 121.551 120.400 -0.171 0.000 2.063 44 K HA -0.010 4.310 4.320 0.000 0.000 0.204 44 K C 1.070 177.587 176.600 -0.138 0.000 1.039 44 K CA 1.261 57.468 56.287 -0.132 0.000 0.957 44 K CB -0.107 32.321 32.500 -0.119 0.000 0.764 44 K HN 0.242 nan 8.250 nan 0.000 0.447 45 D N 0.611 120.899 120.400 -0.187 0.000 2.194 45 D HA -0.044 4.596 4.640 0.000 0.000 0.204 45 D C 0.059 176.244 176.300 -0.192 0.000 0.964 45 D CA 0.464 54.367 54.000 -0.162 0.000 0.846 45 D CB 0.078 40.783 40.800 -0.158 0.000 0.962 45 D HN 0.205 nan 8.370 nan 0.000 0.490 46 R N 0.037 120.305 120.500 -0.386 0.000 3.525 46 R HA -0.126 4.214 4.340 0.000 0.000 0.276 46 R C -0.590 175.654 176.300 -0.093 0.000 1.116 46 R CA 0.668 56.534 56.100 -0.391 0.000 0.745 46 R CB -1.175 29.095 30.300 -0.051 0.000 1.185 46 R HN 0.077 nan 8.270 nan 0.000 0.454 47 K N 0.340 120.643 120.400 -0.161 0.000 2.471 47 K HA 0.331 4.652 4.320 0.000 0.000 0.252 47 K C -0.337 176.425 176.600 0.269 0.000 0.938 47 K CA -0.662 55.706 56.287 0.135 0.000 0.796 47 K CB 2.179 34.711 32.500 0.053 0.000 1.161 47 K HN -0.074 nan 8.250 nan 0.000 0.425 48 S N 2.925 118.908 115.700 0.471 0.000 2.474 48 S HA 0.228 4.698 4.470 0.000 0.000 0.276 48 S C -0.295 174.409 174.600 0.174 0.000 1.227 48 S CA -0.496 58.018 58.200 0.523 0.000 1.050 48 S CB 0.383 63.993 63.200 0.683 0.000 0.939 48 S HN 0.295 nan 8.310 nan 0.000 0.490 49 Q N 3.661 123.420 119.800 -0.067 0.000 2.353 49 Q HA 0.437 4.777 4.340 0.000 0.000 0.268 49 Q C -2.615 173.012 176.000 -0.623 0.000 1.045 49 Q CA -2.387 53.191 55.803 -0.374 0.000 0.811 49 Q CB 1.977 30.592 28.738 -0.206 0.000 1.305 49 Q HN 0.350 nan 8.270 nan 0.000 0.447 50 P HA 0.123 nan 4.420 nan 0.000 0.274 50 P C -0.901 176.281 177.300 -0.198 0.000 1.237 50 P CA 0.060 62.801 63.100 -0.598 0.000 0.793 50 P CB 1.041 32.507 31.700 -0.391 0.000 0.977 51 M N -0.215 119.386 119.600 0.002 0.000 2.719 51 M HA 0.497 4.978 4.480 0.000 0.000 0.291 51 M C 0.829 177.259 176.300 0.217 0.000 1.264 51 M CA -0.272 55.056 55.300 0.047 0.000 0.811 51 M CB 1.899 34.481 32.600 -0.029 0.000 1.756 51 M HN 0.661 nan 8.290 nan 0.000 0.464 52 G N 0.506 109.386 108.800 0.133 0.000 2.582 52 G HA2 -0.289 3.671 3.960 0.000 0.000 0.300 52 G HA3 -0.289 3.671 3.960 0.000 0.000 0.300 52 G C 0.374 175.315 174.900 0.069 0.000 1.300 52 G CA 0.424 45.598 45.100 0.123 0.000 0.959 52 G HN 0.758 nan 8.290 nan 0.000 0.548 53 L N -0.520 120.656 121.223 -0.077 0.000 2.447 53 L HA -0.036 4.304 4.340 0.000 0.000 0.225 53 L C 2.512 179.244 176.870 -0.231 0.000 1.148 53 L CA 0.945 55.645 54.840 -0.234 0.000 0.808 53 L CB -0.280 41.509 42.059 -0.450 0.000 0.928 53 L HN 0.542 nan 8.230 nan 0.000 0.448 54 W N 0.310 121.635 121.300 0.041 0.000 2.800 54 W HA 0.004 4.665 4.660 0.000 0.000 0.249 54 W C 2.198 178.769 176.519 0.086 0.000 1.294 54 W CA 0.323 57.718 57.345 0.084 0.000 1.402 54 W CB -0.226 29.322 29.460 0.146 0.000 1.126 54 W HN 0.207 nan 8.180 nan 0.000 0.652 55 R N 0.198 120.809 120.500 0.185 0.000 2.285 55 R HA -0.109 4.232 4.340 0.000 0.000 0.213 55 R C 1.679 178.039 176.300 0.100 0.000 1.068 55 R CA 0.923 57.089 56.100 0.110 0.000 1.004 55 R CB -0.049 30.279 30.300 0.046 0.000 0.873 55 R HN 0.317 nan 8.270 nan 0.000 0.467 56 Q N -0.465 119.381 119.800 0.077 0.000 2.281 56 Q HA 0.144 4.484 4.340 0.000 0.000 0.215 56 Q C -0.306 175.742 176.000 0.080 0.000 0.867 56 Q CA -0.082 55.755 55.803 0.056 0.000 0.940 56 Q CB 1.343 30.084 28.738 0.004 0.000 1.111 56 Q HN 0.021 nan 8.270 nan 0.000 0.513 57 V N 2.534 122.521 119.914 0.122 0.000 2.488 57 V HA 0.071 4.191 4.120 0.000 0.000 0.277 57 V C 0.001 176.219 176.094 0.207 0.000 1.046 57 V CA 0.252 62.648 62.300 0.161 0.000 0.986 57 V CB 0.960 32.903 31.823 0.200 0.000 0.989 57 V HN 0.157 nan 8.190 nan 0.000 0.475 58 E N 3.037 123.350 120.200 0.189 0.000 2.183 58 E HA 0.587 4.937 4.350 0.000 0.000 0.271 58 E C 0.832 177.545 176.600 0.190 0.000 0.919 58 E CA -0.039 56.461 56.400 0.166 0.000 0.781 58 E CB 1.703 31.479 29.700 0.127 0.000 1.140 58 E HN 0.927 nan 8.360 nan 0.000 0.402 59 G N 2.540 111.387 108.800 0.078 0.000 2.136 59 G HA2 -0.315 3.645 3.960 0.000 0.000 0.242 59 G HA3 -0.315 3.645 3.960 0.000 0.000 0.242 59 G C 0.519 175.238 174.900 -0.301 0.000 0.989 59 G CA 0.634 45.752 45.100 0.029 0.000 0.682 59 G HN 0.608 nan 8.290 nan 0.000 0.522 60 M N -0.978 118.320 119.600 -0.503 0.000 2.534 60 M HA 0.460 4.940 4.480 0.000 0.000 0.263 60 M C 0.544 176.508 176.300 -0.560 0.000 1.152 60 M CA 1.357 56.104 55.300 -0.923 0.000 1.145 60 M CB 0.444 32.661 32.600 -0.638 0.000 1.333 60 M HN 0.173 nan 8.290 nan 0.000 0.477 61 E N 0.429 120.285 120.200 -0.574 0.000 2.378 61 E HA 0.156 4.507 4.350 0.000 0.000 0.283 61 E C -1.911 174.220 176.600 -0.782 0.000 0.979 61 E CA -0.502 55.462 56.400 -0.727 0.000 0.795 61 E CB 1.316 30.294 29.700 -1.204 0.000 1.221 61 E HN 0.126 nan 8.360 nan 0.000 0.428 62 D N 3.554 123.650 120.400 -0.507 0.000 2.393 62 D HA 0.082 4.722 4.640 0.000 0.000 0.232 62 D C 0.148 176.279 176.300 -0.280 0.000 1.192 62 D CA -0.166 53.656 54.000 -0.297 0.000 0.882 62 D CB 0.268 40.983 40.800 -0.142 0.000 1.038 62 D HN 0.560 nan 8.370 nan 0.000 0.499 63 W N 3.320 124.648 121.300 0.047 0.000 2.519 63 W HA -0.003 4.657 4.660 0.000 0.000 0.266 63 W C 2.247 178.813 176.519 0.078 0.000 1.253 63 W CA -0.146 57.242 57.345 0.072 0.000 1.274 63 W CB 0.328 29.845 29.460 0.095 0.000 1.114 63 W HN 0.325 nan 8.180 nan 0.000 0.596 64 K N -0.027 120.510 120.400 0.228 0.000 2.155 64 K HA -0.188 4.133 4.320 0.000 0.000 0.203 64 K C 1.968 178.641 176.600 0.122 0.000 1.052 64 K CA 1.152 57.539 56.287 0.167 0.000 0.948 64 K CB -0.173 32.396 32.500 0.115 0.000 0.728 64 K HN 0.018 nan 8.250 nan 0.000 0.448 65 Q N 1.604 121.448 119.800 0.073 0.000 2.096 65 Q HA -0.139 4.201 4.340 0.000 0.000 0.197 65 Q C 1.390 177.421 176.000 0.052 0.000 0.964 65 Q CA 1.669 57.495 55.803 0.039 0.000 0.838 65 Q CB -0.285 28.449 28.738 -0.007 0.000 0.906 65 Q HN 0.168 nan 8.270 nan 0.000 0.444 66 D N -1.048 119.391 120.400 0.066 0.000 2.221 66 D HA -0.115 4.526 4.640 0.000 0.000 0.204 66 D C 1.468 177.852 176.300 0.140 0.000 0.982 66 D CA 1.348 55.402 54.000 0.090 0.000 0.857 66 D CB -0.004 40.889 40.800 0.155 0.000 0.934 66 D HN 0.210 nan 8.370 nan 0.000 0.475 67 S N -0.487 115.337 115.700 0.207 0.000 2.383 67 S HA -0.130 4.341 4.470 0.000 0.000 0.227 67 S C 1.821 176.507 174.600 0.143 0.000 1.026 67 S CA 0.654 59.003 58.200 0.249 0.000 0.981 67 S CB -0.152 63.212 63.200 0.272 0.000 0.818 67 S HN 0.318 nan 8.310 nan 0.000 0.472 68 Q N 0.754 120.608 119.800 0.090 0.000 2.119 68 Q HA 0.041 4.381 4.340 0.000 0.000 0.201 68 Q C 2.272 178.269 176.000 -0.005 0.000 0.972 68 Q CA 0.758 56.589 55.803 0.046 0.000 0.847 68 Q CB -0.819 27.939 28.738 0.034 0.000 0.903 68 Q HN 0.451 nan 8.270 nan 0.000 0.433 69 L N 1.114 122.326 121.223 -0.017 0.000 2.046 69 L HA -0.166 4.174 4.340 0.000 0.000 0.208 69 L C 2.079 178.880 176.870 -0.115 0.000 1.077 69 L CA 1.761 56.568 54.840 -0.055 0.000 0.747 69 L CB -0.551 41.483 42.059 -0.043 0.000 0.896 69 L HN 0.060 nan 8.230 nan 0.000 0.432 70 Q N 0.244 119.932 119.800 -0.187 0.000 2.050 70 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 70 Q C 2.246 177.961 176.000 -0.475 0.000 0.980 70 Q CA 1.752 57.277 55.803 -0.463 0.000 0.840 70 Q CB -0.415 27.660 28.738 -1.105 0.000 0.898 70 Q HN 0.573 nan 8.270 nan 0.000 0.424 71 K N 0.518 120.769 120.400 -0.248 0.000 2.074 71 K HA -0.157 4.163 4.320 0.000 0.000 0.209 71 K C 2.065 178.586 176.600 -0.132 0.000 1.048 71 K CA 1.443 57.692 56.287 -0.063 0.000 0.926 71 K CB -0.208 32.327 32.500 0.057 0.000 0.713 71 K HN 0.180 nan 8.250 nan 0.000 0.444 72 A N 1.513 124.260 122.820 -0.121 0.000 1.873 72 A HA -0.125 4.196 4.320 0.000 0.000 0.215 72 A C 2.046 179.543 177.584 -0.145 0.000 1.186 72 A CA 1.014 52.986 52.037 -0.108 0.000 0.616 72 A CB -0.256 18.695 19.000 -0.081 0.000 0.823 72 A HN 0.123 nan 8.150 nan 0.000 0.442 73 R N -0.158 120.239 120.500 -0.171 0.000 2.091 73 R HA -0.176 4.165 4.340 0.000 0.000 0.238 73 R C 2.146 178.269 176.300 -0.295 0.000 1.136 73 R CA 1.558 57.577 56.100 -0.135 0.000 0.959 73 R CB -0.750 29.526 30.300 -0.040 0.000 0.856 73 R HN 0.846 nan 8.270 nan 0.000 0.437 74 E N 0.939 120.758 120.200 -0.635 0.000 2.058 74 E HA -0.209 4.141 4.350 0.000 0.000 0.194 74 E C 1.212 177.541 176.600 -0.450 0.000 0.997 74 E CA 1.567 57.302 56.400 -1.109 0.000 0.801 74 E CB 0.040 29.146 29.700 -0.990 0.000 0.746 74 E HN 0.211 nan 8.360 nan 0.000 0.450 75 D N 0.521 120.776 120.400 -0.242 0.000 2.104 75 D HA -0.176 4.464 4.640 0.000 0.000 0.194 75 D C 2.127 178.398 176.300 -0.049 0.000 0.994 75 D CA 1.217 55.153 54.000 -0.107 0.000 0.830 75 D CB -0.251 40.505 40.800 -0.074 0.000 0.959 75 D HN 0.354 nan 8.370 nan 0.000 0.452 76 I N -0.036 120.509 120.570 -0.041 0.000 2.252 76 I HA -0.225 3.945 4.170 0.000 0.000 0.245 76 I C 2.291 178.464 176.117 0.093 0.000 1.102 76 I CA 0.502 61.805 61.300 0.005 0.000 1.385 76 I CB -0.238 37.741 38.000 -0.035 0.000 1.064 76 I HN -0.114 nan 8.210 nan 0.000 0.414 77 F N 1.560 121.512 119.950 0.004 0.000 2.046 77 F HA -0.293 4.234 4.527 0.000 0.000 0.297 77 F C 2.578 178.463 175.800 0.142 0.000 1.123 77 F CA 1.823 59.925 58.000 0.170 0.000 1.199 77 F CB -0.128 39.047 39.000 0.292 0.000 0.972 77 F HN -0.068 nan 8.300 nan 0.000 0.474 78 M N 0.029 119.797 119.600 0.279 0.000 2.358 78 M HA -0.182 4.298 4.480 0.000 0.000 0.264 78 M C 2.064 178.402 176.300 0.063 0.000 1.064 78 M CA 1.393 56.807 55.300 0.191 0.000 1.093 78 M CB -1.525 31.175 32.600 0.167 0.000 1.401 78 M HN 0.401 nan 8.290 nan 0.000 0.440 79 E N -0.098 120.118 120.200 0.027 0.000 2.107 79 E HA -0.118 4.232 4.350 0.000 0.000 0.191 79 E C 1.597 178.169 176.600 -0.046 0.000 0.982 79 E CA 1.376 57.775 56.400 -0.002 0.000 0.809 79 E CB 0.246 29.944 29.700 -0.004 0.000 0.756 79 E HN 0.386 nan 8.360 nan 0.000 0.459 80 T N 1.832 116.344 114.554 -0.071 0.000 2.652 80 T HA -0.191 4.159 4.350 0.000 0.000 0.267 80 T C 1.798 176.356 174.700 -0.237 0.000 1.039 80 T CA 1.361 63.364 62.100 -0.163 0.000 1.153 80 T CB -0.385 68.379 68.868 -0.173 0.000 0.863 80 T HN 0.162 nan 8.240 nan 0.000 0.428 81 L N 1.450 122.544 121.223 -0.216 0.000 2.043 81 L HA -0.063 4.277 4.340 0.000 0.000 0.212 81 L C 2.312 179.140 176.870 -0.071 0.000 1.075 81 L CA 1.935 56.688 54.840 -0.145 0.000 0.752 81 L CB -0.566 41.503 42.059 0.017 0.000 0.891 81 L HN 0.108 nan 8.230 nan 0.000 0.432 82 K N -0.754 119.632 120.400 -0.024 0.000 2.026 82 K HA -0.198 4.123 4.320 0.000 0.000 0.208 82 K C 1.721 178.302 176.600 -0.032 0.000 1.048 82 K CA 1.790 58.081 56.287 0.006 0.000 0.929 82 K CB -0.194 32.318 32.500 0.020 0.000 0.713 82 K HN 0.424 nan 8.250 nan 0.000 0.439 83 D N 0.685 121.038 120.400 -0.080 0.000 2.218 83 D HA -0.143 4.498 4.640 0.000 0.000 0.204 83 D C 1.884 178.116 176.300 -0.113 0.000 0.976 83 D CA 0.960 54.904 54.000 -0.094 0.000 0.853 83 D CB -0.060 40.659 40.800 -0.135 0.000 0.939 83 D HN 0.339 nan 8.370 nan 0.000 0.481 84 I N 0.275 120.726 120.570 -0.199 0.000 2.193 84 I HA -0.197 3.973 4.170 0.000 0.000 0.240 84 I C 2.442 178.537 176.117 -0.037 0.000 1.084 84 I CA 0.511 61.658 61.300 -0.255 0.000 1.365 84 I CB -0.219 37.352 38.000 -0.716 0.000 1.064 84 I HN -0.136 nan 8.210 nan 0.000 0.410 85 V N 0.813 120.714 119.914 -0.021 0.000 2.332 85 V HA -0.308 3.813 4.120 0.000 0.000 0.248 85 V C 2.466 178.617 176.094 0.095 0.000 1.055 85 V CA 2.013 64.367 62.300 0.090 0.000 1.038 85 V CB -0.600 31.311 31.823 0.146 0.000 0.651 85 V HN 0.389 nan 8.190 nan 0.000 0.450 86 E N -0.681 119.546 120.200 0.046 0.000 2.038 86 E HA -0.273 4.077 4.350 0.000 0.000 0.195 86 E C 2.042 178.638 176.600 -0.007 0.000 1.000 86 E CA 1.863 58.276 56.400 0.021 0.000 0.803 86 E CB -0.458 29.244 29.700 0.003 0.000 0.750 86 E HN 0.711 nan 8.360 nan 0.000 0.448 87 Y N -0.606 119.605 120.300 -0.147 0.000 2.165 87 Y HA -0.275 4.276 4.550 0.000 0.000 0.286 87 Y C 1.393 177.105 175.900 -0.314 0.000 1.155 87 Y CA 1.802 59.739 58.100 -0.272 0.000 1.164 87 Y CB -0.283 37.925 38.460 -0.421 0.000 0.978 87 Y HN 0.169 nan 8.280 nan 0.000 0.513 88 Y N 0.698 120.962 120.300 -0.059 0.000 2.529 88 Y HA 0.110 4.660 4.550 0.000 0.000 0.290 88 Y C 0.522 176.367 175.900 -0.092 0.000 1.177 88 Y CA 0.235 58.271 58.100 -0.106 0.000 1.305 88 Y CB -0.238 38.232 38.460 0.017 0.000 1.047 88 Y HN -0.067 nan 8.280 nan 0.000 0.522 89 K N 1.636 122.041 120.400 0.010 0.000 3.451 89 K HA -0.261 4.059 4.320 0.000 0.000 0.273 89 K C -0.846 175.800 176.600 0.076 0.000 0.944 89 K CA 1.136 57.432 56.287 0.015 0.000 0.734 89 K CB -1.164 31.315 32.500 -0.035 0.000 1.437 89 K HN 0.374 nan 8.250 nan 0.000 0.454 90 D N -0.384 120.091 120.400 0.125 0.000 3.285 90 D HA 0.056 4.696 4.640 0.000 0.000 0.273 90 D C 0.481 176.918 176.300 0.227 0.000 1.295 90 D CA 0.161 54.263 54.000 0.170 0.000 0.762 90 D CB 0.294 41.222 40.800 0.212 0.000 1.379 90 D HN 0.100 nan 8.370 nan 0.000 0.612 91 S N -1.212 114.580 115.700 0.153 0.000 2.650 91 S HA -0.057 4.414 4.470 0.000 0.000 0.219 91 S C 1.697 176.359 174.600 0.103 0.000 0.960 91 S CA 0.666 58.956 58.200 0.149 0.000 0.925 91 S CB -0.313 62.947 63.200 0.101 0.000 0.775 91 S HN 0.354 nan 8.310 nan 0.000 0.525 92 T N -1.749 112.857 114.554 0.087 0.000 3.067 92 T HA 0.307 4.657 4.350 0.000 0.000 0.261 92 T C 1.019 175.724 174.700 0.008 0.000 1.110 92 T CA 0.386 62.511 62.100 0.041 0.000 1.113 92 T CB -0.376 68.513 68.868 0.035 0.000 0.917 92 T HN 0.425 nan 8.240 nan 0.000 0.499 93 G N 0.491 109.294 108.800 0.005 0.000 2.511 93 G HA2 0.486 4.447 3.960 0.000 0.000 0.316 93 G HA3 0.486 4.447 3.960 0.000 0.000 0.316 93 G C -0.990 173.714 174.900 -0.326 0.000 1.210 93 G CA -0.715 44.285 45.100 -0.166 0.000 0.969 93 G HN 0.253 nan 8.290 nan 0.000 0.492 94 S N -0.071 115.379 115.700 -0.417 0.000 2.420 94 S HA 0.461 4.932 4.470 0.000 0.000 0.313 94 S C -0.572 173.759 174.600 -0.450 0.000 1.079 94 S CA -0.783 57.236 58.200 -0.303 0.000 1.104 94 S CB -0.287 62.829 63.200 -0.140 0.000 0.969 94 S HN 0.525 nan 8.310 nan 0.000 0.471 95 H N 2.014 121.119 119.070 0.057 0.000 2.670 95 H HA 0.643 5.199 4.556 0.000 0.000 0.361 95 H C -0.571 174.809 175.328 0.087 0.000 1.169 95 H CA -0.657 55.408 56.048 0.029 0.000 1.198 95 H CB 1.768 31.597 29.762 0.110 0.000 1.700 95 H HN 0.440 nan 8.280 nan 0.000 0.542 96 V N 2.743 122.759 119.914 0.170 0.000 2.735 96 V HA 0.431 4.552 4.120 0.000 0.000 0.310 96 V C -1.480 174.788 176.094 0.290 0.000 1.061 96 V CA -0.779 61.649 62.300 0.214 0.000 0.913 96 V CB 2.277 34.188 31.823 0.147 0.000 1.005 96 V HN 0.473 nan 8.190 nan 0.000 0.428 97 L N 5.783 127.243 121.223 0.395 0.000 2.376 97 L HA 0.657 4.997 4.340 0.000 0.000 0.275 97 L C -0.578 176.708 176.870 0.693 0.000 0.987 97 L CA 0.203 55.312 54.840 0.448 0.000 0.828 97 L CB 1.830 43.993 42.059 0.173 0.000 1.249 97 L HN 0.809 nan 8.230 nan 0.000 0.409 98 Q N 3.523 123.727 119.800 0.673 0.000 2.353 98 Q HA 0.802 5.142 4.340 0.000 0.000 0.268 98 Q C -0.491 175.983 176.000 0.790 0.000 1.045 98 Q CA -0.825 55.376 55.803 0.662 0.000 0.811 98 Q CB 2.364 31.326 28.738 0.375 0.000 1.305 98 Q HN 0.867 nan 8.270 nan 0.000 0.447 99 G N 1.407 110.636 108.800 0.715 0.000 2.524 99 G HA2 0.690 4.651 3.960 0.000 0.000 0.310 99 G HA3 0.690 4.651 3.960 0.000 0.000 0.310 99 G C -1.464 173.605 174.900 0.281 0.000 1.279 99 G CA -0.599 44.770 45.100 0.449 0.000 0.974 99 G HN 0.472 nan 8.290 nan 0.000 0.484 100 R N 0.603 121.269 120.500 0.277 0.000 2.574 100 R HA 0.705 5.045 4.340 0.000 0.000 0.288 100 R C -1.669 174.892 176.300 0.435 0.000 1.004 100 R CA -0.793 55.453 56.100 0.243 0.000 0.895 100 R CB 1.280 31.758 30.300 0.297 0.000 1.191 100 R HN 0.659 nan 8.270 nan 0.000 0.444 101 F N 0.803 120.916 119.950 0.272 0.000 2.665 101 F HA 0.869 5.396 4.527 0.000 0.000 0.308 101 F C -0.632 175.150 175.800 -0.029 0.000 1.112 101 F CA -0.376 57.643 58.000 0.031 0.000 0.972 101 F CB 1.558 40.183 39.000 -0.625 0.000 1.295 101 F HN 0.744 nan 8.300 nan 0.000 0.440 102 G N -0.200 108.297 108.800 -0.505 0.000 2.321 102 G HA2 0.565 4.525 3.960 0.000 0.000 0.296 102 G HA3 0.565 4.525 3.960 0.000 0.000 0.296 102 G C -1.624 172.840 174.900 -0.726 0.000 1.287 102 G CA -0.258 44.611 45.100 -0.386 0.000 0.846 102 G HN 1.833 nan 8.290 nan 0.000 0.508 103 C N -1.367 117.744 119.300 -0.316 0.000 3.318 103 C HA 1.037 5.497 4.460 0.000 0.000 0.329 103 C C -0.924 174.053 174.990 -0.022 0.000 1.449 103 C CA -0.635 58.258 59.018 -0.208 0.000 1.397 103 C CB 1.218 28.850 27.740 -0.179 0.000 1.810 103 C HN 1.327 nan 8.230 nan 0.000 0.449 104 E N 0.804 121.019 120.200 0.025 0.000 2.372 104 E HA 0.749 5.099 4.350 0.000 0.000 0.279 104 E C -1.309 175.334 176.600 0.071 0.000 0.946 104 E CA -0.749 55.700 56.400 0.083 0.000 0.769 104 E CB 1.952 31.729 29.700 0.128 0.000 1.230 104 E HN 1.046 nan 8.360 nan 0.000 0.442 105 I N -1.555 119.076 120.570 0.102 0.000 2.785 105 I HA 0.733 4.903 4.170 0.000 0.000 0.302 105 I C -1.128 175.063 176.117 0.124 0.000 1.069 105 I CA -0.874 60.484 61.300 0.097 0.000 1.045 105 I CB 2.410 40.464 38.000 0.090 0.000 1.236 105 I HN 0.765 nan 8.210 nan 0.000 0.429 106 E N 4.044 124.301 120.200 0.095 0.000 2.281 106 E HA 0.357 4.707 4.350 0.000 0.000 0.266 106 E C -1.142 175.505 176.600 0.077 0.000 0.893 106 E CA -0.555 55.894 56.400 0.081 0.000 0.798 106 E CB 1.157 30.883 29.700 0.044 0.000 1.245 106 E HN 0.918 nan 8.360 nan 0.000 0.410 107 N N 4.865 123.624 118.700 0.098 0.000 2.780 107 N HA -0.254 4.486 4.740 0.000 0.000 0.247 107 N C 0.110 175.661 175.510 0.068 0.000 1.076 107 N CA 0.563 53.660 53.050 0.078 0.000 0.688 107 N CB -0.924 37.593 38.487 0.049 0.000 0.957 107 N HN 0.874 nan 8.380 nan 0.000 0.551 108 N N -0.339 118.413 118.700 0.086 0.000 2.809 108 N HA -0.250 4.490 4.740 0.000 0.000 0.244 108 N C -1.079 174.453 175.510 0.037 0.000 1.018 108 N CA 1.576 54.659 53.050 0.054 0.000 0.917 108 N CB -0.314 38.193 38.487 0.033 0.000 1.130 108 N HN 0.420 nan 8.380 nan 0.000 0.591 109 R N 1.041 121.567 120.500 0.043 0.000 2.312 109 R HA 0.294 4.634 4.340 0.000 0.000 0.311 109 R C -0.111 176.208 176.300 0.032 0.000 1.004 109 R CA -0.440 55.678 56.100 0.030 0.000 0.902 109 R CB 1.207 31.524 30.300 0.028 0.000 1.073 109 R HN 0.081 nan 8.270 nan 0.000 0.457 110 S N 1.424 117.135 115.700 0.019 0.000 2.515 110 S HA -0.026 4.444 4.470 0.000 0.000 0.285 110 S C 1.009 175.626 174.600 0.029 0.000 1.265 110 S CA 0.029 58.239 58.200 0.017 0.000 1.079 110 S CB 0.314 63.513 63.200 -0.002 0.000 0.877 110 S HN 0.635 nan 8.310 nan 0.000 0.493 111 S N 1.792 117.517 115.700 0.042 0.000 2.602 111 S HA 0.587 5.057 4.470 0.000 0.000 0.240 111 S C 0.507 175.146 174.600 0.065 0.000 0.992 111 S CA -0.087 58.143 58.200 0.050 0.000 0.971 111 S CB 0.176 63.408 63.200 0.052 0.000 0.855 111 S HN 1.072 nan 8.310 nan 0.000 0.481 112 G N -0.317 108.521 108.800 0.064 0.000 2.350 112 G HA2 0.573 4.533 3.960 0.000 0.000 0.305 112 G HA3 0.573 4.533 3.960 0.000 0.000 0.305 112 G C -1.266 173.678 174.900 0.074 0.000 1.479 112 G CA -0.179 44.978 45.100 0.095 0.000 0.949 112 G HN 1.216 nan 8.290 nan 0.000 0.651 113 A N -0.555 122.329 122.820 0.106 0.000 2.608 113 A HA 1.095 5.415 4.320 0.000 0.000 0.292 113 A C -1.150 176.510 177.584 0.126 0.000 1.066 113 A CA -0.025 51.998 52.037 -0.024 0.000 0.676 113 A CB 1.201 20.185 19.000 -0.028 0.000 1.277 113 A HN 2.364 nan 8.150 nan 0.000 0.413 114 F N -2.546 117.544 119.950 0.233 0.000 2.686 114 F HA 0.925 5.452 4.527 0.000 0.000 0.311 114 F C -1.591 174.475 175.800 0.443 0.000 1.128 114 F CA -1.374 56.809 58.000 0.304 0.000 0.946 114 F CB 1.322 40.471 39.000 0.248 0.000 1.336 114 F HN 0.754 nan 8.300 nan 0.000 0.457 115 W N 3.143 124.757 121.300 0.523 0.000 3.164 115 W HA 0.472 5.132 4.660 0.000 0.000 0.311 115 W C -2.053 174.755 176.519 0.483 0.000 1.080 115 W CA -1.157 56.470 57.345 0.470 0.000 1.231 115 W CB 1.805 31.455 29.460 0.316 0.000 1.060 115 W HN 0.859 nan 8.180 nan 0.000 0.358 116 K N 3.673 124.511 120.400 0.731 0.000 2.477 116 K HA 0.607 4.928 4.320 0.000 0.000 0.255 116 K C -1.781 174.961 176.600 0.238 0.000 0.952 116 K CA -0.581 56.001 56.287 0.492 0.000 0.826 116 K CB 2.512 35.213 32.500 0.335 0.000 1.331 116 K HN 0.174 nan 8.250 nan 0.000 0.437 117 Y N 1.073 121.568 120.300 0.326 0.000 2.446 117 Y HA 0.433 4.983 4.550 0.000 0.000 0.345 117 Y C -1.038 174.896 175.900 0.057 0.000 0.984 117 Y CA -0.601 57.721 58.100 0.371 0.000 1.058 117 Y CB 1.590 40.366 38.460 0.526 0.000 1.220 117 Y HN 0.379 nan 8.280 nan 0.000 0.455 118 Y N 1.644 122.282 120.300 0.563 0.000 2.409 118 Y HA 0.420 4.970 4.550 0.000 0.000 0.343 118 Y C -1.152 174.996 175.900 0.413 0.000 0.973 118 Y CA -1.477 56.885 58.100 0.437 0.000 1.064 118 Y CB 1.452 40.089 38.460 0.295 0.000 1.207 118 Y HN 0.518 nan 8.280 nan 0.000 0.452 119 Y N 3.229 123.725 120.300 0.326 0.000 2.328 119 Y HA 0.392 4.942 4.550 0.000 0.000 0.336 119 Y C 0.002 175.995 175.900 0.155 0.000 0.960 119 Y CA -1.661 56.527 58.100 0.146 0.000 1.134 119 Y CB 0.949 39.387 38.460 -0.036 0.000 1.166 119 Y HN 0.779 nan 8.280 nan 0.000 0.464 120 D N 4.573 124.739 120.400 -0.390 0.000 2.737 120 D HA -0.207 4.433 4.640 0.000 0.000 0.233 120 D C 1.251 177.506 176.300 -0.076 0.000 1.155 120 D CA 2.082 55.890 54.000 -0.320 0.000 0.667 120 D CB -1.103 39.364 40.800 -0.556 0.000 1.060 120 D HN 1.231 nan 8.370 nan 0.000 0.427 121 G N -1.585 107.252 108.800 0.061 0.000 2.268 121 G HA2 -0.372 3.588 3.960 0.000 0.000 0.240 121 G HA3 -0.372 3.588 3.960 0.000 0.000 0.240 121 G C 0.408 175.429 174.900 0.202 0.000 1.010 121 G CA 0.666 45.831 45.100 0.107 0.000 0.618 121 G HN 0.468 nan 8.290 nan 0.000 0.516 122 K N 1.588 122.116 120.400 0.212 0.000 2.098 122 K HA 0.554 4.875 4.320 0.000 0.000 0.261 122 K C -0.349 176.450 176.600 0.333 0.000 0.987 122 K CA -0.692 55.739 56.287 0.239 0.000 0.916 122 K CB 0.694 33.302 32.500 0.181 0.000 1.039 122 K HN 0.113 nan 8.250 nan 0.000 0.455 123 D N 1.439 121.972 120.400 0.222 0.000 2.487 123 D HA -0.076 4.564 4.640 0.000 0.000 0.243 123 D C 0.064 176.577 176.300 0.355 0.000 1.154 123 D CA 0.405 54.481 54.000 0.127 0.000 0.876 123 D CB 0.249 40.916 40.800 -0.222 0.000 1.161 123 D HN 0.461 nan 8.370 nan 0.000 0.478 124 Y N 3.372 123.833 120.300 0.268 0.000 2.351 124 Y HA 0.379 4.929 4.550 0.001 0.000 0.291 124 Y C 0.364 176.423 175.900 0.264 0.000 1.153 124 Y CA 0.320 58.585 58.100 0.274 0.000 1.193 124 Y CB 0.601 39.197 38.460 0.226 0.000 1.187 124 Y HN 0.431 nan 8.280 nan 0.000 0.524 125 I N 0.644 121.361 120.570 0.246 0.000 2.908 125 I HA 0.253 4.423 4.170 0.000 0.000 0.300 125 I C -1.937 174.452 176.117 0.454 0.000 1.385 125 I CA -0.669 60.656 61.300 0.042 0.000 1.004 125 I CB 2.154 40.015 38.000 -0.232 0.000 1.309 125 I HN 0.353 nan 8.210 nan 0.000 0.449 126 E N 5.065 125.491 120.200 0.375 0.000 2.413 126 E HA 0.371 4.721 4.350 0.000 0.000 0.277 126 E C -2.048 174.745 176.600 0.322 0.000 0.958 126 E CA -0.733 55.980 56.400 0.522 0.000 0.779 126 E CB 2.541 32.519 29.700 0.463 0.000 1.278 126 E HN 0.360 nan 8.360 nan 0.000 0.456 127 F N 2.469 122.320 119.950 -0.164 0.000 2.420 127 F HA 0.400 4.928 4.527 0.001 0.000 0.342 127 F C -0.468 175.171 175.800 -0.267 0.000 1.113 127 F CA -0.815 56.759 58.000 -0.711 0.000 1.059 127 F CB 1.422 39.580 39.000 -1.404 0.000 1.128 127 F HN 0.510 nan 8.300 nan 0.000 0.475 128 N N 6.087 124.273 118.700 -0.857 0.000 2.621 128 N HA 0.085 4.825 4.740 0.000 0.000 0.237 128 N C 0.592 175.581 175.510 -0.868 0.000 0.997 128 N CA -0.272 52.439 53.050 -0.564 0.000 0.918 128 N CB 0.932 39.215 38.487 -0.340 0.000 1.122 128 N HN 0.868 nan 8.380 nan 0.000 0.510 129 K N 1.612 121.659 120.400 -0.589 0.000 2.442 129 K HA -0.118 4.202 4.320 0.000 0.000 0.198 129 K C 1.056 177.534 176.600 -0.203 0.000 1.044 129 K CA 1.040 57.119 56.287 -0.347 0.000 0.948 129 K CB 0.308 32.871 32.500 0.105 0.000 0.762 129 K HN 0.472 nan 8.250 nan 0.000 0.472 130 E N 1.257 121.344 120.200 -0.189 0.000 2.107 130 E HA -0.089 4.261 4.350 0.000 0.000 0.191 130 E C 1.885 178.410 176.600 -0.125 0.000 0.982 130 E CA 0.655 56.988 56.400 -0.112 0.000 0.809 130 E CB 0.004 29.657 29.700 -0.078 0.000 0.756 130 E HN 0.413 nan 8.360 nan 0.000 0.459 131 I N 1.589 122.045 120.570 -0.190 0.000 2.113 131 I HA -0.100 4.071 4.170 0.000 0.000 0.238 131 I C -0.952 175.097 176.117 -0.114 0.000 1.070 131 I CA 0.458 61.666 61.300 -0.153 0.000 1.332 131 I CB -1.127 36.761 38.000 -0.186 0.000 1.044 131 I HN 0.175 nan 8.210 nan 0.000 0.402 132 P HA 0.572 nan 4.420 nan 0.000 0.303 132 P C -1.197 175.922 177.300 -0.302 0.000 1.350 132 P CA -0.069 62.855 63.100 -0.292 0.000 0.880 132 P CB 2.501 34.132 31.700 -0.115 0.000 1.018 133 A N 2.248 124.710 122.820 -0.596 0.000 2.566 133 A HA 0.568 4.888 4.320 0.000 0.000 0.290 133 A C -2.007 175.324 177.584 -0.421 0.000 1.071 133 A CA -0.873 50.981 52.037 -0.305 0.000 0.658 133 A CB 0.425 19.361 19.000 -0.106 0.000 1.285 133 A HN 0.436 nan 8.150 nan 0.000 0.427 134 W N 0.166 121.476 121.300 0.017 0.000 2.313 134 W HA 0.534 5.195 4.660 0.000 0.000 0.328 134 W C -0.168 176.258 176.519 -0.155 0.000 1.197 134 W CA -0.043 57.311 57.345 0.016 0.000 1.235 134 W CB 1.533 31.038 29.460 0.074 0.000 1.158 134 W HN 0.408 nan 8.180 nan 0.000 0.578 135 V N 5.495 125.396 119.914 -0.022 0.000 2.357 135 V HA 0.359 4.479 4.120 0.000 0.000 0.284 135 V C -1.902 173.870 176.094 -0.537 0.000 1.018 135 V CA -2.117 60.008 62.300 -0.291 0.000 0.841 135 V CB 1.399 33.000 31.823 -0.370 0.000 0.991 135 V HN 0.280 nan 8.190 nan 0.000 0.437 136 P HA 0.430 nan 4.420 nan 0.000 0.294 136 P C -0.471 176.515 177.300 -0.523 0.000 1.294 136 P CA -0.280 62.505 63.100 -0.524 0.000 0.827 136 P CB 1.751 33.228 31.700 -0.370 0.000 0.992 137 F N -0.404 119.446 119.950 -0.168 0.000 2.637 137 F HA 0.220 4.747 4.527 0.000 0.000 0.284 137 F C 1.124 176.888 175.800 -0.059 0.000 1.105 137 F CA 0.301 58.257 58.000 -0.073 0.000 1.356 137 F CB 0.125 39.116 39.000 -0.016 0.000 1.096 137 F HN 0.210 nan 8.300 nan 0.000 0.616 138 D N 1.908 122.332 120.400 0.041 0.000 2.185 138 D HA 0.173 4.813 4.640 0.000 0.000 0.247 138 D C -1.850 174.407 176.300 -0.072 0.000 1.027 138 D CA -2.171 51.878 54.000 0.082 0.000 0.861 138 D CB 2.507 43.465 40.800 0.264 0.000 1.202 138 D HN -0.136 nan 8.370 nan 0.000 0.453 139 P HA -0.182 nan 4.420 nan 0.000 0.216 139 P C 1.075 178.119 177.300 -0.428 0.000 1.153 139 P CA 1.245 64.259 63.100 -0.143 0.000 0.858 139 P CB 0.085 31.783 31.700 -0.004 0.000 0.789 140 A N 0.358 122.861 122.820 -0.528 0.000 2.070 140 A HA -0.020 4.301 4.320 0.000 0.000 0.220 140 A C 2.397 179.689 177.584 -0.487 0.000 1.159 140 A CA 1.740 53.279 52.037 -0.830 0.000 0.656 140 A CB -1.364 17.314 19.000 -0.538 0.000 0.800 140 A HN 0.256 nan 8.150 nan 0.000 0.453 141 A N -0.933 121.558 122.820 -0.549 0.000 2.172 141 A HA -0.097 4.223 4.320 0.000 0.000 0.216 141 A C 1.975 179.204 177.584 -0.592 0.000 1.154 141 A CA 1.313 52.820 52.037 -0.884 0.000 0.701 141 A CB -0.361 17.927 19.000 -1.186 0.000 0.789 141 A HN 0.664 nan 8.150 nan 0.000 0.465 142 Q N -0.617 118.913 119.800 -0.451 0.000 2.123 142 Q HA -0.078 4.262 4.340 0.000 0.000 0.199 142 Q C 1.746 177.540 176.000 -0.342 0.000 0.966 142 Q CA 1.054 56.653 55.803 -0.340 0.000 0.845 142 Q CB -0.135 28.448 28.738 -0.259 0.000 0.907 142 Q HN 0.588 nan 8.270 nan 0.000 0.439 143 I N 0.292 120.629 120.570 -0.390 0.000 2.202 143 I HA -0.203 3.968 4.170 0.000 0.000 0.242 143 I C 2.123 177.989 176.117 -0.418 0.000 1.091 143 I CA 1.458 62.553 61.300 -0.342 0.000 1.368 143 I CB -1.455 36.345 38.000 -0.334 0.000 1.058 143 I HN 0.186 nan 8.210 nan 0.000 0.410 144 T N 1.027 115.242 114.554 -0.564 0.000 2.684 144 T HA -0.245 4.105 4.350 0.000 0.000 0.267 144 T C 1.964 176.062 174.700 -1.003 0.000 1.036 144 T CA 1.803 63.362 62.100 -0.902 0.000 1.148 144 T CB -0.197 68.027 68.868 -1.073 0.000 0.863 144 T HN 0.314 nan 8.240 nan 0.000 0.436 145 K N 0.614 120.590 120.400 -0.706 0.000 2.063 145 K HA -0.220 4.101 4.320 0.000 0.000 0.208 145 K C 2.468 178.929 176.600 -0.231 0.000 1.048 145 K CA 1.521 57.555 56.287 -0.421 0.000 0.928 145 K CB -0.138 32.221 32.500 -0.235 0.000 0.713 145 K HN 0.131 nan 8.250 nan 0.000 0.442 146 Q N 1.024 120.684 119.800 -0.233 0.000 2.096 146 Q HA -0.148 4.193 4.340 0.000 0.000 0.204 146 Q C 1.677 177.629 176.000 -0.079 0.000 0.982 146 Q CA 1.998 57.726 55.803 -0.124 0.000 0.850 146 Q CB 0.121 28.778 28.738 -0.136 0.000 0.901 146 Q HN 0.290 nan 8.270 nan 0.000 0.422 147 K N -1.287 119.010 120.400 -0.171 0.000 2.025 147 K HA -0.120 4.200 4.320 0.000 0.000 0.207 147 K C 1.500 178.148 176.600 0.079 0.000 1.049 147 K CA 1.154 57.394 56.287 -0.078 0.000 0.933 147 K CB -0.190 32.207 32.500 -0.172 0.000 0.714 147 K HN 0.313 nan 8.250 nan 0.000 0.438 148 W N 1.755 122.904 121.300 -0.251 0.000 2.961 148 W HA -0.009 4.652 4.660 0.000 0.000 0.240 148 W C 0.371 176.905 176.519 0.025 0.000 1.305 148 W CA 0.465 57.626 57.345 -0.307 0.000 1.465 148 W CB -0.339 28.724 29.460 -0.662 0.000 1.135 148 W HN 0.208 nan 8.180 nan 0.000 0.688 149 E N -1.336 119.070 120.200 0.343 0.000 2.876 149 E HA 0.222 4.572 4.350 0.000 0.000 0.208 149 E C 1.659 178.424 176.600 0.275 0.000 0.981 149 E CA 0.028 56.651 56.400 0.371 0.000 1.174 149 E CB 0.510 30.367 29.700 0.261 0.000 1.047 149 E HN -0.021 nan 8.360 nan 0.000 0.477 150 A N 0.984 124.012 122.820 0.347 0.000 2.121 150 A HA -0.083 4.238 4.320 0.000 0.000 0.218 150 A C 0.868 178.468 177.584 0.025 0.000 1.154 150 A CA 1.104 53.254 52.037 0.188 0.000 0.679 150 A CB 0.185 19.320 19.000 0.224 0.000 0.795 150 A HN 0.023 nan 8.150 nan 0.000 0.458 151 E N -1.875 118.190 120.200 -0.226 0.000 2.266 151 E HA 0.333 4.683 4.350 0.000 0.000 0.268 151 E C -2.261 174.088 176.600 -0.419 0.000 0.879 151 E CA -2.208 53.875 56.400 -0.529 0.000 0.762 151 E CB 1.347 30.425 29.700 -1.038 0.000 1.199 151 E HN -0.116 nan 8.360 nan 0.000 0.422 152 P HA -0.173 nan 4.420 nan 0.000 0.216 152 P C 1.520 178.764 177.300 -0.095 0.000 1.150 152 P CA 1.341 64.374 63.100 -0.111 0.000 0.843 152 P CB 0.170 31.823 31.700 -0.079 0.000 0.787 153 V N -4.149 115.660 119.914 -0.175 0.000 2.490 153 V HA -0.293 3.827 4.120 0.000 0.000 0.250 153 V C 1.951 178.094 176.094 0.082 0.000 1.061 153 V CA 1.625 63.889 62.300 -0.061 0.000 1.064 153 V CB -2.093 29.692 31.823 -0.064 0.000 0.670 153 V HN -0.010 nan 8.190 nan 0.000 0.461 154 Y N 2.299 122.633 120.300 0.056 0.000 2.081 154 Y HA -0.201 4.349 4.550 0.000 0.000 0.280 154 Y C 2.979 178.937 175.900 0.097 0.000 1.163 154 Y CA 1.909 60.048 58.100 0.066 0.000 1.135 154 Y CB -1.705 36.807 38.460 0.087 0.000 0.970 154 Y HN 0.376 nan 8.280 nan 0.000 0.498 155 V N -1.302 118.799 119.914 0.313 0.000 2.427 155 V HA -0.254 3.867 4.120 0.000 0.000 0.248 155 V C 1.883 178.116 176.094 0.231 0.000 1.051 155 V CA 1.794 64.276 62.300 0.303 0.000 1.048 155 V CB -1.013 30.994 31.823 0.307 0.000 0.666 155 V HN 0.410 nan 8.190 nan 0.000 0.456 156 Q N 0.405 120.304 119.800 0.165 0.000 2.096 156 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 156 Q C 2.522 178.595 176.000 0.122 0.000 0.982 156 Q CA 2.277 58.156 55.803 0.126 0.000 0.850 156 Q CB -0.295 28.491 28.738 0.080 0.000 0.901 156 Q HN 0.643 nan 8.270 nan 0.000 0.422 157 R N 0.295 120.868 120.500 0.121 0.000 2.073 157 R HA -0.108 4.232 4.340 0.000 0.000 0.234 157 R C 2.368 178.733 176.300 0.110 0.000 1.134 157 R CA 1.216 57.381 56.100 0.109 0.000 0.952 157 R CB -0.443 29.924 30.300 0.113 0.000 0.850 157 R HN 0.227 nan 8.270 nan 0.000 0.433 158 A N 1.450 124.281 122.820 0.019 0.000 1.908 158 A HA -0.230 4.090 4.320 0.000 0.000 0.218 158 A C 2.068 179.633 177.584 -0.032 0.000 1.181 158 A CA 1.598 53.540 52.037 -0.159 0.000 0.627 158 A CB -0.405 17.960 19.000 -1.059 0.000 0.818 158 A HN 0.247 nan 8.150 nan 0.000 0.445 159 K N -0.389 120.096 120.400 0.142 0.000 2.057 159 K HA -0.049 4.272 4.320 0.000 0.000 0.206 159 K C 2.113 178.821 176.600 0.179 0.000 1.050 159 K CA 1.127 57.603 56.287 0.316 0.000 0.935 159 K CB -0.308 32.367 32.500 0.291 0.000 0.715 159 K HN 0.364 nan 8.250 nan 0.000 0.439 160 A N 0.300 123.200 122.820 0.132 0.000 1.969 160 A HA -0.184 4.136 4.320 0.000 0.000 0.218 160 A C 1.997 179.612 177.584 0.053 0.000 1.169 160 A CA 1.239 53.323 52.037 0.079 0.000 0.635 160 A CB -0.750 18.293 19.000 0.071 0.000 0.810 160 A HN 0.586 nan 8.150 nan 0.000 0.445 161 Y N 0.566 120.866 120.300 0.001 0.000 2.163 161 Y HA -0.116 4.434 4.550 0.000 0.000 0.288 161 Y C 1.888 177.738 175.900 -0.083 0.000 1.136 161 Y CA 1.884 59.943 58.100 -0.069 0.000 1.147 161 Y CB -0.243 38.141 38.460 -0.126 0.000 0.987 161 Y HN 0.202 nan 8.280 nan 0.000 0.509 162 L N -0.249 120.922 121.223 -0.086 0.000 2.156 162 L HA -0.111 4.229 4.340 0.000 0.000 0.208 162 L C 2.048 178.835 176.870 -0.138 0.000 1.095 162 L CA 1.443 56.196 54.840 -0.146 0.000 0.770 162 L CB -0.426 41.710 42.059 0.128 0.000 0.914 162 L HN 0.269 nan 8.230 nan 0.000 0.439 163 E N -0.460 119.705 120.200 -0.058 0.000 2.318 163 E HA -0.060 4.290 4.350 0.000 0.000 0.193 163 E C 1.296 177.847 176.600 -0.082 0.000 0.998 163 E CA 0.519 56.892 56.400 -0.046 0.000 0.859 163 E CB 0.433 30.139 29.700 0.010 0.000 0.812 163 E HN 0.574 nan 8.360 nan 0.000 0.492 164 E N 0.383 120.512 120.200 -0.117 0.000 2.870 164 E HA 0.036 4.386 4.350 0.000 0.000 0.185 164 E C 1.691 178.184 176.600 -0.178 0.000 1.084 164 E CA -0.152 56.179 56.400 -0.114 0.000 1.246 164 E CB 0.090 29.752 29.700 -0.064 0.000 1.382 164 E HN 0.005 nan 8.360 nan 0.000 0.492 165 E N 1.105 121.178 120.200 -0.212 0.000 2.033 165 E HA -0.239 4.111 4.350 0.000 0.000 0.199 165 E C 2.174 178.548 176.600 -0.377 0.000 1.011 165 E CA 1.505 57.757 56.400 -0.246 0.000 0.815 165 E CB -0.301 29.302 29.700 -0.162 0.000 0.755 165 E HN 0.180 nan 8.360 nan 0.000 0.451 166 C N 1.101 119.986 119.300 -0.691 0.000 2.388 166 C HA -0.095 4.365 4.460 0.000 0.000 0.277 166 C C -0.454 174.339 174.990 -0.328 0.000 1.210 166 C CA 1.333 59.987 59.018 -0.607 0.000 1.743 166 C CB -1.227 26.011 27.740 -0.837 0.000 2.047 166 C HN 0.375 nan 8.230 nan 0.000 0.458 167 P HA -0.045 nan 4.420 nan 0.000 0.221 167 P C 1.154 178.355 177.300 -0.164 0.000 1.145 167 P CA 2.388 65.386 63.100 -0.171 0.000 0.795 167 P CB -0.200 31.425 31.700 -0.125 0.000 0.775 168 A N 0.074 122.781 122.820 -0.189 0.000 1.874 168 A HA -0.078 4.243 4.320 0.000 0.000 0.214 168 A C 2.341 179.787 177.584 -0.230 0.000 1.189 168 A CA 2.016 53.953 52.037 -0.168 0.000 0.615 168 A CB -1.769 17.142 19.000 -0.148 0.000 0.830 168 A HN 0.140 nan 8.150 nan 0.000 0.443 169 T N 0.498 114.867 114.554 -0.309 0.000 2.665 169 T HA -0.190 4.161 4.350 0.000 0.000 0.268 169 T C 1.845 176.149 174.700 -0.660 0.000 1.035 169 T CA 1.700 63.486 62.100 -0.524 0.000 1.151 169 T CB -0.454 68.113 68.868 -0.502 0.000 0.862 169 T HN 0.324 nan 8.240 nan 0.000 0.438 170 L N 1.073 122.056 121.223 -0.400 0.000 2.042 170 L HA -0.057 4.284 4.340 0.000 0.000 0.210 170 L C 2.455 179.227 176.870 -0.164 0.000 1.076 170 L CA 1.718 56.404 54.840 -0.257 0.000 0.749 170 L CB -0.398 41.589 42.059 -0.119 0.000 0.893 170 L HN 0.082 nan 8.230 nan 0.000 0.432 171 R N -0.386 120.027 120.500 -0.145 0.000 2.073 171 R HA -0.191 4.149 4.340 0.000 0.000 0.234 171 R C 2.374 178.649 176.300 -0.042 0.000 1.134 171 R CA 1.725 57.774 56.100 -0.086 0.000 0.952 171 R CB -0.451 29.807 30.300 -0.071 0.000 0.850 171 R HN 0.380 nan 8.270 nan 0.000 0.433 172 K N 0.099 120.455 120.400 -0.073 0.000 2.044 172 K HA -0.226 4.094 4.320 0.000 0.000 0.210 172 K C 1.843 178.563 176.600 0.200 0.000 1.049 172 K CA 1.677 57.982 56.287 0.031 0.000 0.927 172 K CB -0.175 32.278 32.500 -0.078 0.000 0.713 172 K HN 0.117 nan 8.250 nan 0.000 0.443 173 Y N 1.184 121.446 120.300 -0.063 0.000 2.181 173 Y HA -0.153 4.397 4.550 0.000 0.000 0.288 173 Y C 2.186 178.119 175.900 0.055 0.000 1.146 173 Y CA 0.758 58.823 58.100 -0.058 0.000 1.164 173 Y CB -0.737 37.594 38.460 -0.215 0.000 0.982 173 Y HN 0.066 nan 8.280 nan 0.000 0.515 174 L N -0.245 121.059 121.223 0.135 0.000 2.187 174 L HA -0.249 4.091 4.340 0.000 0.000 0.213 174 L C 2.310 179.210 176.870 0.050 0.000 1.100 174 L CA 1.331 56.172 54.840 0.002 0.000 0.765 174 L CB -0.497 41.426 42.059 -0.225 0.000 0.904 174 L HN 0.177 nan 8.230 nan 0.000 0.437 175 K N -0.575 119.901 120.400 0.126 0.000 2.097 175 K HA -0.170 4.150 4.320 0.000 0.000 0.206 175 K C 1.602 178.227 176.600 0.040 0.000 1.049 175 K CA 1.426 57.757 56.287 0.074 0.000 0.933 175 K CB -0.043 32.516 32.500 0.098 0.000 0.717 175 K HN 0.256 nan 8.250 nan 0.000 0.442 176 Y N -0.570 119.757 120.300 0.046 0.000 2.457 176 Y HA 0.120 4.671 4.550 0.000 0.000 0.263 176 Y C 1.418 177.346 175.900 0.046 0.000 1.164 176 Y CA 0.064 58.193 58.100 0.048 0.000 1.274 176 Y CB 0.773 39.277 38.460 0.073 0.000 1.097 176 Y HN -0.122 nan 8.280 nan 0.000 0.523 177 S N -1.072 114.751 115.700 0.205 0.000 2.578 177 S HA 0.080 4.550 4.470 0.000 0.000 0.231 177 S C 1.597 176.230 174.600 0.054 0.000 0.994 177 S CA -0.265 58.019 58.200 0.140 0.000 0.956 177 S CB 0.228 63.618 63.200 0.317 0.000 0.870 177 S HN 0.306 nan 8.310 nan 0.000 0.494 178 K N 2.377 122.794 120.400 0.028 0.000 2.044 178 K HA -0.034 4.286 4.320 0.000 0.000 0.210 178 K C 0.905 177.513 176.600 0.014 0.000 1.049 178 K CA 1.128 57.428 56.287 0.020 0.000 0.927 178 K CB -0.142 32.357 32.500 -0.002 0.000 0.713 178 K HN 0.190 nan 8.250 nan 0.000 0.443 179 N N 0.568 119.252 118.700 -0.027 0.000 2.551 179 N HA -0.006 4.734 4.740 0.000 0.000 0.199 179 N C 1.035 176.476 175.510 -0.115 0.000 1.277 179 N CA 0.811 53.829 53.050 -0.054 0.000 0.870 179 N CB 0.193 38.640 38.487 -0.067 0.000 1.028 179 N HN 0.313 nan 8.380 nan 0.000 0.452 180 I N -1.402 119.095 120.570 -0.121 0.000 3.990 180 I HA 0.024 4.194 4.170 0.000 0.000 0.275 180 I C 1.475 177.521 176.117 -0.117 0.000 1.157 180 I CA 0.053 61.202 61.300 -0.253 0.000 1.338 180 I CB 0.258 37.943 38.000 -0.525 0.000 1.588 180 I HN -0.083 nan 8.210 nan 0.000 0.441 181 L N 0.891 122.174 121.223 0.100 0.000 2.270 181 L HA -0.010 4.330 4.340 0.000 0.000 0.210 181 L C 1.008 178.128 176.870 0.417 0.000 1.104 181 L CA 0.964 56.008 54.840 0.340 0.000 0.804 181 L CB -0.233 42.102 42.059 0.459 0.000 0.937 181 L HN 0.239 nan 8.230 nan 0.000 0.450 182 D N 0.041 120.612 120.400 0.285 0.000 2.328 182 D HA 0.067 4.707 4.640 0.000 0.000 0.221 182 D C 0.682 177.119 176.300 0.229 0.000 1.072 182 D CA 0.059 54.215 54.000 0.261 0.000 0.850 182 D CB 0.247 41.165 40.800 0.196 0.000 0.922 182 D HN 0.187 nan 8.370 nan 0.000 0.516 183 R N 0.688 121.343 120.500 0.259 0.000 2.811 183 R HA 0.095 4.435 4.340 0.000 0.000 0.265 183 R C 0.726 177.214 176.300 0.314 0.000 1.026 183 R CA 0.513 56.758 56.100 0.241 0.000 1.142 183 R CB 0.506 30.920 30.300 0.189 0.000 1.027 183 R HN -0.120 nan 8.270 nan 0.000 0.465 184 Q N 1.601 121.540 119.800 0.232 0.000 2.903 184 Q HA 0.113 4.453 4.340 0.000 0.000 0.342 184 Q C -1.453 174.652 176.000 0.174 0.000 0.808 184 Q CA -0.236 55.704 55.803 0.229 0.000 1.004 184 Q CB 1.039 29.872 28.738 0.159 0.000 1.470 184 Q HN 0.549 nan 8.270 nan 0.000 0.387 185 D N 3.426 123.944 120.400 0.196 0.000 2.382 185 D HA 0.101 4.741 4.640 0.000 0.000 0.259 185 D C -2.023 174.273 176.300 -0.007 0.000 1.224 185 D CA -1.028 53.033 54.000 0.102 0.000 0.894 185 D CB 0.814 41.694 40.800 0.132 0.000 1.127 185 D HN 0.145 nan 8.370 nan 0.000 0.487 186 P HA 0.150 nan 4.420 nan 0.000 0.271 186 P C -2.605 174.604 177.300 -0.152 0.000 1.218 186 P CA -1.314 61.683 63.100 -0.172 0.000 0.780 186 P CB 0.329 31.972 31.700 -0.095 0.000 0.901 187 P HA 0.137 nan 4.420 nan 0.000 0.280 187 P C -0.466 176.747 177.300 -0.146 0.000 1.244 187 P CA -0.078 62.970 63.100 -0.086 0.000 0.784 187 P CB 0.699 32.285 31.700 -0.191 0.000 0.913 188 S N 1.381 116.903 115.700 -0.296 0.000 2.554 188 S HA 0.473 4.943 4.470 0.000 0.000 0.278 188 S C 0.331 174.836 174.600 -0.158 0.000 1.242 188 S CA -0.582 57.373 58.200 -0.407 0.000 1.051 188 S CB 1.000 63.626 63.200 -0.957 0.000 0.986 188 S HN 0.495 nan 8.310 nan 0.000 0.502 189 V N 0.577 120.524 119.914 0.056 0.000 2.914 189 V HA 0.934 5.054 4.120 0.000 0.000 0.314 189 V C -1.090 175.156 176.094 0.254 0.000 1.084 189 V CA -0.668 61.751 62.300 0.198 0.000 0.963 189 V CB 1.860 33.720 31.823 0.063 0.000 1.025 189 V HN 0.545 nan 8.190 nan 0.000 0.432 190 V N 4.078 124.136 119.914 0.240 0.000 2.567 190 V HA 0.451 4.571 4.120 0.000 0.000 0.298 190 V C -0.293 175.884 176.094 0.138 0.000 1.047 190 V CA -0.436 61.971 62.300 0.179 0.000 0.880 190 V CB 1.677 33.584 31.823 0.140 0.000 1.009 190 V HN 0.867 nan 8.190 nan 0.000 0.429 191 V N 3.938 123.947 119.914 0.158 0.000 2.481 191 V HA 0.753 4.873 4.120 0.000 0.000 0.286 191 V C 0.283 176.537 176.094 0.266 0.000 1.042 191 V CA 0.181 62.615 62.300 0.223 0.000 0.928 191 V CB 1.913 33.915 31.823 0.299 0.000 0.986 191 V HN 0.971 nan 8.190 nan 0.000 0.462 192 T N 2.973 117.666 114.554 0.231 0.000 2.894 192 T HA 0.621 4.971 4.350 0.000 0.000 0.309 192 T C -0.878 173.840 174.700 0.030 0.000 1.208 192 T CA -0.238 61.963 62.100 0.168 0.000 1.016 192 T CB 1.760 70.694 68.868 0.110 0.000 1.192 192 T HN 0.913 nan 8.240 nan 0.000 0.491 193 S N 2.741 118.443 115.700 0.003 0.000 2.526 193 S HA 0.714 5.185 4.470 0.000 0.000 0.293 193 S C -1.346 173.235 174.600 -0.030 0.000 1.092 193 S CA -0.761 57.339 58.200 -0.167 0.000 0.980 193 S CB 1.730 64.689 63.200 -0.402 0.000 1.048 193 S HN 0.806 nan 8.310 nan 0.000 0.483 194 H N 1.111 120.111 119.070 -0.116 0.000 2.679 194 H HA 0.512 5.068 4.556 0.000 0.000 0.360 194 H C -1.503 173.782 175.328 -0.071 0.000 1.105 194 H CA -0.278 55.732 56.048 -0.063 0.000 1.196 194 H CB 2.219 31.946 29.762 -0.059 0.000 1.636 194 H HN 0.762 nan 8.280 nan 0.000 0.531 195 Q N 2.900 122.788 119.800 0.148 0.000 2.394 195 Q HA 0.564 4.904 4.340 0.000 0.000 0.259 195 Q C -1.360 174.762 176.000 0.203 0.000 1.021 195 Q CA -0.715 55.161 55.803 0.122 0.000 0.805 195 Q CB 1.014 29.770 28.738 0.029 0.000 1.226 195 Q HN 0.680 nan 8.270 nan 0.000 0.476 196 A N 6.199 129.098 122.820 0.132 0.000 2.362 196 A HA 0.509 4.829 4.320 0.000 0.000 0.276 196 A C -2.140 175.471 177.584 0.045 0.000 1.153 196 A CA -1.451 50.631 52.037 0.075 0.000 0.813 196 A CB -0.126 18.876 19.000 0.004 0.000 1.081 196 A HN 0.736 nan 8.150 nan 0.000 0.507 197 P HA 0.071 nan 4.420 nan 0.000 0.254 197 P C 0.913 178.221 177.300 0.014 0.000 1.186 197 P CA 1.707 64.823 63.100 0.027 0.000 0.868 197 P CB 0.164 31.878 31.700 0.025 0.000 0.856 198 G N 2.842 111.649 108.800 0.012 0.000 2.253 198 G HA2 -0.161 3.799 3.960 0.000 0.000 0.209 198 G HA3 -0.161 3.799 3.960 0.000 0.000 0.209 198 G C -0.066 174.835 174.900 0.002 0.000 0.997 198 G CA -0.360 44.743 45.100 0.006 0.000 0.640 198 G HN 0.530 nan 8.290 nan 0.000 0.496 199 E N 0.712 120.913 120.200 0.001 0.000 2.243 199 E HA 0.568 4.918 4.350 0.000 0.000 0.260 199 E C 0.122 176.717 176.600 -0.009 0.000 0.985 199 E CA -0.928 55.468 56.400 -0.008 0.000 0.858 199 E CB 1.230 30.922 29.700 -0.015 0.000 1.210 199 E HN 0.296 nan 8.360 nan 0.000 0.411 200 K N 0.967 121.354 120.400 -0.022 0.000 2.188 200 K HA 0.022 4.343 4.320 0.000 0.000 0.246 200 K C 0.208 176.783 176.600 -0.043 0.000 1.026 200 K CA 0.041 56.310 56.287 -0.030 0.000 0.871 200 K CB 0.283 32.755 32.500 -0.046 0.000 1.042 200 K HN 0.284 nan 8.250 nan 0.000 0.509 201 K N 1.529 121.893 120.400 -0.060 0.000 2.249 201 K HA 0.073 4.393 4.320 0.000 0.000 0.280 201 K C -0.920 175.562 176.600 -0.197 0.000 1.033 201 K CA -0.090 56.141 56.287 -0.094 0.000 0.946 201 K CB 0.599 33.052 32.500 -0.079 0.000 1.005 201 K HN 0.314 nan 8.250 nan 0.000 0.469 202 K N 4.959 125.237 120.400 -0.204 0.000 2.376 202 K HA 0.346 4.667 4.320 0.000 0.000 0.257 202 K C -0.914 175.462 176.600 -0.373 0.000 0.939 202 K CA -0.613 55.509 56.287 -0.275 0.000 0.809 202 K CB 1.477 33.887 32.500 -0.151 0.000 1.121 202 K HN 0.468 nan 8.250 nan 0.000 0.425 203 L N 3.098 123.959 121.223 -0.602 0.000 2.282 203 L HA 0.444 4.785 4.340 0.000 0.000 0.288 203 L C -0.124 176.637 176.870 -0.182 0.000 1.033 203 L CA -0.663 53.776 54.840 -0.668 0.000 0.807 203 L CB 1.020 42.217 42.059 -1.436 0.000 1.209 203 L HN 0.494 nan 8.230 nan 0.000 0.423 204 K N 3.367 123.854 120.400 0.145 0.000 2.450 204 K HA 0.345 4.665 4.320 0.000 0.000 0.257 204 K C -1.335 175.498 176.600 0.387 0.000 0.953 204 K CA -0.487 55.995 56.287 0.324 0.000 0.844 204 K CB 1.718 34.302 32.500 0.141 0.000 1.103 204 K HN 0.687 nan 8.250 nan 0.000 0.429 205 c N 6.407 125.238 118.600 0.384 0.000 2.303 205 c HA 0.515 5.085 4.570 0.000 0.000 0.341 205 c C -0.646 173.532 174.090 0.146 0.000 1.244 205 c CA -0.798 55.544 56.329 0.022 0.000 1.765 205 c CB -0.619 41.561 42.510 -0.550 0.000 2.379 205 c HN 0.802 nan 8.230 nan 0.000 0.530 206 L N 6.882 128.205 121.223 0.166 0.000 2.325 206 L HA 0.762 5.102 4.340 0.000 0.000 0.281 206 L C 0.083 177.153 176.870 0.335 0.000 1.004 206 L CA -0.002 55.000 54.840 0.270 0.000 0.823 206 L CB 1.316 43.480 42.059 0.175 0.000 1.236 206 L HN 0.811 nan 8.230 nan 0.000 0.415 207 A N 4.944 128.003 122.820 0.398 0.000 2.292 207 A HA 0.728 5.049 4.320 0.000 0.000 0.319 207 A C -1.362 176.656 177.584 0.724 0.000 1.206 207 A CA -0.291 52.007 52.037 0.435 0.000 0.835 207 A CB 0.374 19.515 19.000 0.235 0.000 1.164 207 A HN 0.825 nan 8.150 nan 0.000 0.505 208 Y N -1.324 119.218 120.300 0.403 0.000 2.689 208 Y HA 0.604 5.154 4.550 0.000 0.000 0.333 208 Y C -0.223 175.827 175.900 0.250 0.000 1.190 208 Y CA -1.541 56.749 58.100 0.317 0.000 1.063 208 Y CB 0.613 39.184 38.460 0.186 0.000 1.294 208 Y HN 0.622 nan 8.280 nan 0.000 0.466 209 D N 0.106 120.624 120.400 0.197 0.000 2.911 209 D HA -0.234 4.406 4.640 0.000 0.000 0.227 209 D C -0.599 175.752 176.300 0.085 0.000 1.164 209 D CA 1.638 55.678 54.000 0.065 0.000 0.782 209 D CB -1.475 39.307 40.800 -0.029 0.000 1.094 209 D HN 0.571 nan 8.370 nan 0.000 0.425 210 F N -0.919 119.106 119.950 0.125 0.000 2.450 210 F HA 0.739 5.266 4.527 0.000 0.000 0.328 210 F C -0.452 175.555 175.800 0.346 0.000 1.068 210 F CA -1.374 56.678 58.000 0.087 0.000 1.007 210 F CB 1.224 40.173 39.000 -0.084 0.000 1.251 210 F HN -0.102 nan 8.300 nan 0.000 0.492 211 Y N 1.164 121.741 120.300 0.462 0.000 2.474 211 Y HA 0.461 5.011 4.550 0.001 0.000 0.326 211 Y C -3.058 173.119 175.900 0.462 0.000 1.160 211 Y CA -2.331 56.044 58.100 0.460 0.000 1.056 211 Y CB 2.064 40.692 38.460 0.280 0.000 1.330 211 Y HN 0.451 nan 8.280 nan 0.000 0.447 212 P HA 0.189 nan 4.420 nan 0.000 0.274 212 P C 0.453 177.560 177.300 -0.323 0.000 1.264 212 P CA 0.916 63.565 63.100 -0.752 0.000 0.795 212 P CB 0.772 32.138 31.700 -0.557 0.000 1.064 213 G N -0.359 107.960 108.800 -0.802 0.000 2.408 213 G HA2 -0.166 3.795 3.960 0.000 0.000 0.217 213 G HA3 -0.166 3.795 3.960 0.000 0.000 0.217 213 G C 0.534 175.206 174.900 -0.379 0.000 1.150 213 G CA 0.502 44.891 45.100 -1.186 0.000 0.776 213 G HN 0.393 nan 8.290 nan 0.000 0.542 214 K N 0.646 120.838 120.400 -0.345 0.000 2.437 214 K HA 0.277 4.597 4.320 0.000 0.000 0.277 214 K C -0.633 175.786 176.600 -0.302 0.000 1.073 214 K CA 0.220 56.342 56.287 -0.276 0.000 1.105 214 K CB -0.312 32.021 32.500 -0.279 0.000 0.881 214 K HN 0.232 nan 8.250 nan 0.000 0.475 215 I N 2.223 122.661 120.570 -0.220 0.000 2.908 215 I HA 0.266 4.436 4.170 0.000 0.000 0.300 215 I C -1.869 174.159 176.117 -0.149 0.000 1.385 215 I CA -0.758 60.398 61.300 -0.240 0.000 1.004 215 I CB 2.078 39.824 38.000 -0.424 0.000 1.309 215 I HN 0.664 nan 8.210 nan 0.000 0.449 216 D N 5.665 125.998 120.400 -0.111 0.000 2.408 216 D HA 0.514 5.155 4.640 0.000 0.000 0.243 216 D C -1.641 174.668 176.300 0.015 0.000 1.075 216 D CA -0.126 53.853 54.000 -0.034 0.000 0.832 216 D CB 2.120 42.917 40.800 -0.006 0.000 1.162 216 D HN 0.194 nan 8.370 nan 0.000 0.515 217 V N 6.122 126.060 119.914 0.039 0.000 2.447 217 V HA 0.363 4.483 4.120 0.000 0.000 0.292 217 V C -0.574 175.571 176.094 0.086 0.000 1.021 217 V CA -0.735 61.579 62.300 0.022 0.000 0.850 217 V CB 1.605 33.413 31.823 -0.025 0.000 1.005 217 V HN 0.682 nan 8.190 nan 0.000 0.426 218 H N 1.669 120.688 119.070 -0.085 0.000 2.996 218 H HA 0.441 4.997 4.556 0.001 0.000 0.368 218 H C -1.705 173.549 175.328 -0.124 0.000 1.185 218 H CA -1.128 54.881 56.048 -0.065 0.000 1.160 218 H CB 1.074 30.818 29.762 -0.031 0.000 1.820 218 H HN 0.511 nan 8.280 nan 0.000 0.547 219 W N 1.836 123.092 121.300 -0.073 0.000 2.183 219 W HA 0.427 5.088 4.660 0.000 0.000 0.348 219 W C 0.224 176.662 176.519 -0.136 0.000 1.257 219 W CA 0.143 57.414 57.345 -0.123 0.000 1.324 219 W CB 1.558 30.977 29.460 -0.069 0.000 1.144 219 W HN 0.779 nan 8.180 nan 0.000 0.622 220 T N 0.221 114.923 114.554 0.246 0.000 2.921 220 T HA 0.412 4.763 4.350 0.000 0.000 0.297 220 T C -0.951 173.945 174.700 0.327 0.000 1.013 220 T CA -1.153 61.031 62.100 0.140 0.000 0.990 220 T CB 1.696 70.476 68.868 -0.146 0.000 1.023 220 T HN 0.443 nan 8.240 nan 0.000 0.447 221 R N 2.878 123.529 120.500 0.252 0.000 2.247 221 R HA 0.527 4.868 4.340 0.000 0.000 0.329 221 R C 0.605 176.922 176.300 0.028 0.000 1.014 221 R CA 0.334 56.518 56.100 0.139 0.000 0.907 221 R CB 0.239 30.658 30.300 0.199 0.000 1.146 221 R HN 1.361 nan 8.270 nan 0.000 0.499 222 A N 3.042 125.854 122.820 -0.013 0.000 2.745 222 A HA -0.228 4.092 4.320 0.000 0.000 0.296 222 A C 1.125 178.739 177.584 0.050 0.000 1.500 222 A CA 1.503 53.542 52.037 0.004 0.000 0.766 222 A CB -1.940 17.042 19.000 -0.030 0.000 1.030 222 A HN 1.418 nan 8.150 nan 0.000 0.489 223 G N -2.001 106.854 108.800 0.091 0.000 2.299 223 G HA2 -0.234 3.726 3.960 0.000 0.000 0.237 223 G HA3 -0.234 3.726 3.960 0.000 0.000 0.237 223 G C -0.091 174.867 174.900 0.097 0.000 1.027 223 G CA 0.548 45.713 45.100 0.107 0.000 0.619 223 G HN 1.174 nan 8.290 nan 0.000 0.513 224 E N 1.141 121.390 120.200 0.082 0.000 2.129 224 E HA 0.376 4.727 4.350 0.000 0.000 0.283 224 E C 0.571 177.231 176.600 0.100 0.000 1.080 224 E CA -0.331 56.116 56.400 0.079 0.000 0.867 224 E CB 1.726 31.463 29.700 0.062 0.000 1.056 224 E HN 0.544 nan 8.360 nan 0.000 0.404 225 V N 4.987 124.963 119.914 0.103 0.000 2.509 225 V HA -0.109 4.012 4.120 0.000 0.000 0.297 225 V C 0.157 176.324 176.094 0.121 0.000 1.014 225 V CA 0.273 62.659 62.300 0.144 0.000 1.127 225 V CB 0.408 32.296 31.823 0.108 0.000 0.925 225 V HN 0.495 nan 8.190 nan 0.000 0.480 226 Q N 4.211 124.105 119.800 0.158 0.000 2.256 226 Q HA 0.348 4.688 4.340 0.000 0.000 0.232 226 Q C -0.294 175.765 176.000 0.099 0.000 0.965 226 Q CA -0.475 55.402 55.803 0.123 0.000 0.908 226 Q CB 1.214 30.032 28.738 0.134 0.000 1.209 226 Q HN 0.888 nan 8.270 nan 0.000 0.489 227 E N 3.018 123.254 120.200 0.060 0.000 2.089 227 E HA 0.223 4.573 4.350 0.000 0.000 0.284 227 E C -2.232 174.392 176.600 0.041 0.000 1.023 227 E CA -1.992 54.433 56.400 0.042 0.000 0.819 227 E CB 0.457 30.170 29.700 0.022 0.000 1.076 227 E HN 0.194 nan 8.360 nan 0.000 0.396 228 P HA -0.047 nan 4.420 nan 0.000 0.265 228 P C 0.065 177.382 177.300 0.028 0.000 1.187 228 P CA 0.232 63.372 63.100 0.067 0.000 0.766 228 P CB 1.218 32.973 31.700 0.092 0.000 0.820 229 E N 1.841 122.047 120.200 0.010 0.000 2.033 229 E HA -0.075 4.275 4.350 0.000 0.000 0.189 229 E C 0.314 176.927 176.600 0.021 0.000 0.979 229 E CA 0.454 56.852 56.400 -0.003 0.000 0.802 229 E CB 0.041 29.720 29.700 -0.035 0.000 0.763 229 E HN 0.311 nan 8.360 nan 0.000 0.449 230 L N -0.178 121.077 121.223 0.052 0.000 2.256 230 L HA 0.564 4.905 4.340 0.000 0.000 0.261 230 L C -1.124 175.796 176.870 0.084 0.000 1.022 230 L CA -0.785 54.103 54.840 0.081 0.000 0.828 230 L CB 1.959 44.094 42.059 0.128 0.000 1.374 230 L HN 0.093 nan 8.230 nan 0.000 0.436 231 R N 0.234 120.761 120.500 0.045 0.000 2.858 231 R HA 0.590 4.930 4.340 0.000 0.000 0.252 231 R C -1.702 174.384 176.300 -0.356 0.000 1.063 231 R CA -0.017 55.995 56.100 -0.146 0.000 0.955 231 R CB 1.280 31.511 30.300 -0.116 0.000 1.259 231 R HN 0.972 nan 8.270 nan 0.000 0.477 232 G N 1.507 109.681 108.800 -1.044 0.000 2.559 232 G HA2 0.541 4.501 3.960 0.000 0.000 0.291 232 G HA3 0.541 4.501 3.960 0.000 0.000 0.291 232 G C -1.963 171.863 174.900 -1.791 0.000 1.424 232 G CA -0.139 44.245 45.100 -1.193 0.000 0.786 232 G HN 0.737 nan 8.290 nan 0.000 0.485 233 D N -2.617 117.161 120.400 -1.036 0.000 2.713 233 D HA 0.745 5.385 4.640 0.000 0.000 0.306 233 D C -1.210 175.073 176.300 -0.028 0.000 1.299 233 D CA -0.480 53.232 54.000 -0.480 0.000 0.823 233 D CB 1.850 42.546 40.800 -0.172 0.000 1.353 233 D HN 1.399 nan 8.370 nan 0.000 0.447 234 V N -1.164 118.811 119.914 0.101 0.000 3.307 234 V HA 0.634 4.754 4.120 0.000 0.000 0.283 234 V C -2.203 173.788 176.094 -0.171 0.000 1.618 234 V CA -0.886 61.408 62.300 -0.011 0.000 1.052 234 V CB 1.904 33.694 31.823 -0.054 0.000 1.200 234 V HN 0.929 nan 8.190 nan 0.000 0.468 235 L N 3.857 124.858 121.223 -0.370 0.000 2.372 235 L HA 0.690 5.030 4.340 0.000 0.000 0.274 235 L C -1.050 175.514 176.870 -0.510 0.000 0.988 235 L CA 0.005 54.469 54.840 -0.628 0.000 0.833 235 L CB 1.649 43.283 42.059 -0.708 0.000 1.236 235 L HN 0.771 nan 8.230 nan 0.000 0.410 236 H N 3.948 122.890 119.070 -0.213 0.000 2.705 236 H HA 0.178 4.735 4.556 0.001 0.000 0.291 236 H C 0.260 175.509 175.328 -0.132 0.000 1.085 236 H CA -0.003 55.972 56.048 -0.123 0.000 1.357 236 H CB 1.243 30.954 29.762 -0.085 0.000 1.419 236 H HN 0.753 nan 8.280 nan 0.000 0.462 237 N N 2.846 121.538 118.700 -0.015 0.000 2.270 237 N HA -0.090 4.650 4.740 0.000 0.000 0.181 237 N C 2.175 177.698 175.510 0.021 0.000 1.016 237 N CA 1.021 54.068 53.050 -0.005 0.000 0.870 237 N CB 0.024 38.515 38.487 0.007 0.000 0.979 237 N HN 0.710 nan 8.380 nan 0.000 0.431 238 G N -0.202 108.612 108.800 0.023 0.000 2.448 238 G HA2 -0.252 3.709 3.960 0.000 0.000 0.219 238 G HA3 -0.252 3.709 3.960 0.000 0.000 0.219 238 G C 1.574 176.465 174.900 -0.015 0.000 1.127 238 G CA 0.541 45.646 45.100 0.009 0.000 0.766 238 G HN 0.315 nan 8.290 nan 0.000 0.552 239 N N 0.116 118.806 118.700 -0.017 0.000 2.436 239 N HA 0.047 4.788 4.740 0.000 0.000 0.178 239 N C 1.730 177.184 175.510 -0.094 0.000 1.026 239 N CA 1.271 54.294 53.050 -0.045 0.000 0.880 239 N CB 0.290 38.766 38.487 -0.017 0.000 1.061 239 N HN 0.336 nan 8.380 nan 0.000 0.434 240 G N 0.907 109.650 108.800 -0.095 0.000 2.132 240 G HA2 -0.224 3.736 3.960 0.000 0.000 0.228 240 G HA3 -0.224 3.736 3.960 0.000 0.000 0.228 240 G C 0.059 174.860 174.900 -0.165 0.000 1.000 240 G CA 0.800 45.790 45.100 -0.183 0.000 0.693 240 G HN 0.618 nan 8.290 nan 0.000 0.515 241 T N -2.260 112.241 114.554 -0.088 0.000 2.912 241 T HA 0.757 5.107 4.350 0.000 0.000 0.288 241 T C -0.404 174.185 174.700 -0.185 0.000 1.030 241 T CA -0.960 61.124 62.100 -0.026 0.000 1.020 241 T CB 2.419 71.297 68.868 0.016 0.000 1.056 241 T HN 0.314 nan 8.240 nan 0.000 0.480 242 Y N 0.144 120.237 120.300 -0.346 0.000 2.496 242 Y HA 0.618 5.168 4.550 0.000 0.000 0.331 242 Y C 0.693 176.152 175.900 -0.736 0.000 1.140 242 Y CA -0.843 56.916 58.100 -0.567 0.000 1.166 242 Y CB 2.002 39.999 38.460 -0.771 0.000 1.249 242 Y HN 0.629 nan 8.280 nan 0.000 0.479 243 Q N 0.789 120.554 119.800 -0.058 0.000 2.359 243 Q HA 0.603 4.943 4.340 0.000 0.000 0.274 243 Q C -1.494 174.791 176.000 0.475 0.000 1.074 243 Q CA -0.897 55.080 55.803 0.290 0.000 0.810 243 Q CB 2.793 31.776 28.738 0.408 0.000 1.342 243 Q HN 0.609 nan 8.270 nan 0.000 0.427 244 S N 1.779 117.857 115.700 0.630 0.000 2.546 244 S HA 0.790 5.261 4.470 0.000 0.000 0.272 244 S C -2.085 172.754 174.600 0.399 0.000 1.140 244 S CA -0.529 57.883 58.200 0.352 0.000 0.920 244 S CB 0.753 64.146 63.200 0.322 0.000 1.083 244 S HN 0.576 nan 8.310 nan 0.000 0.476 245 W N 2.697 124.084 121.300 0.146 0.000 3.047 245 W HA 0.877 5.537 4.660 0.001 0.000 0.341 245 W C -2.019 174.558 176.519 0.096 0.000 1.225 245 W CA -0.996 56.414 57.345 0.108 0.000 1.150 245 W CB 0.551 30.072 29.460 0.102 0.000 1.470 245 W HN 0.472 nan 8.180 nan 0.000 0.578 246 V N 1.569 121.677 119.914 0.323 0.000 3.049 246 V HA 0.754 4.874 4.120 0.000 0.000 0.309 246 V C -0.964 175.389 176.094 0.431 0.000 1.148 246 V CA -1.082 61.378 62.300 0.267 0.000 0.990 246 V CB 1.816 33.760 31.823 0.202 0.000 1.039 246 V HN 0.621 nan 8.190 nan 0.000 0.430 247 V N 2.555 122.660 119.914 0.319 0.000 3.007 247 V HA 0.838 4.958 4.120 0.000 0.000 0.311 247 V C -0.959 175.131 176.094 -0.007 0.000 1.120 247 V CA -0.694 61.720 62.300 0.190 0.000 0.980 247 V CB 2.330 34.231 31.823 0.130 0.000 1.033 247 V HN 0.860 nan 8.190 nan 0.000 0.429 248 V N 0.147 119.890 119.914 -0.285 0.000 2.851 248 V HA 0.994 5.114 4.120 0.000 0.000 0.307 248 V C -0.232 175.600 176.094 -0.436 0.000 1.129 248 V CA -0.884 61.179 62.300 -0.394 0.000 0.932 248 V CB 1.524 32.953 31.823 -0.657 0.000 1.024 248 V HN 1.244 nan 8.190 nan 0.000 0.426 249 A N 2.877 125.526 122.820 -0.286 0.000 2.309 249 A HA 0.854 5.174 4.320 0.000 0.000 0.298 249 A C -0.314 177.124 177.584 -0.243 0.000 1.165 249 A CA -0.545 51.350 52.037 -0.238 0.000 0.821 249 A CB 1.536 20.457 19.000 -0.131 0.000 1.102 249 A HN 1.973 nan 8.150 nan 0.000 0.500 250 V N 4.213 123.993 119.914 -0.223 0.000 2.495 250 V HA 0.549 4.670 4.120 0.000 0.000 0.298 250 V C -2.583 173.505 176.094 -0.010 0.000 1.031 250 V CA -2.341 59.900 62.300 -0.099 0.000 0.871 250 V CB 1.721 33.491 31.823 -0.089 0.000 0.988 250 V HN 0.793 nan 8.190 nan 0.000 0.432 251 P HA 0.125 nan 4.420 nan 0.000 0.264 251 P C -2.101 175.223 177.300 0.040 0.000 1.183 251 P CA -0.783 62.335 63.100 0.030 0.000 0.763 251 P CB 0.141 31.864 31.700 0.039 0.000 0.807 252 P HA -0.157 nan 4.420 nan 0.000 0.234 252 P C 0.499 177.823 177.300 0.040 0.000 1.162 252 P CA 1.376 64.496 63.100 0.033 0.000 0.759 252 P CB 0.348 32.060 31.700 0.021 0.000 0.813 253 Q N -0.308 119.516 119.800 0.040 0.000 2.088 253 Q HA 0.120 4.460 4.340 0.000 0.000 0.270 253 Q C -0.680 175.343 176.000 0.038 0.000 0.854 253 Q CA -0.294 55.530 55.803 0.036 0.000 1.104 253 Q CB 0.370 29.122 28.738 0.024 0.000 1.251 253 Q HN -0.052 nan 8.270 nan 0.000 0.436 254 D N -0.383 120.052 120.400 0.058 0.000 2.232 254 D HA 0.188 4.829 4.640 0.000 0.000 0.242 254 D C 0.186 176.514 176.300 0.047 0.000 1.093 254 D CA 0.027 54.057 54.000 0.049 0.000 0.845 254 D CB 1.961 42.813 40.800 0.087 0.000 1.124 254 D HN 0.101 nan 8.370 nan 0.000 0.467 255 T N 1.491 116.045 114.554 0.000 0.000 2.990 255 T HA 0.251 4.601 4.350 0.000 0.000 0.250 255 T C 0.905 175.566 174.700 -0.064 0.000 1.041 255 T CA -0.031 62.064 62.100 -0.007 0.000 1.010 255 T CB 0.266 69.129 68.868 -0.009 0.000 1.003 255 T HN 0.585 nan 8.240 nan 0.000 0.499 256 A N 3.628 126.370 122.820 -0.129 0.000 2.639 256 A HA 0.250 4.570 4.320 0.000 0.000 0.229 256 A C -2.036 175.369 177.584 -0.297 0.000 1.062 256 A CA -0.482 51.429 52.037 -0.211 0.000 0.761 256 A CB -0.353 18.484 19.000 -0.272 0.000 0.988 256 A HN 0.186 nan 8.150 nan 0.000 0.510 257 P HA 0.293 nan 4.420 nan 0.000 0.286 257 P C -1.431 175.815 177.300 -0.089 0.000 1.269 257 P CA 0.304 63.354 63.100 -0.084 0.000 0.787 257 P CB 0.361 32.062 31.700 0.003 0.000 0.920 258 Y N 0.984 121.452 120.300 0.279 0.000 2.328 258 Y HA 0.318 4.868 4.550 0.000 0.000 0.333 258 Y C 0.385 176.615 175.900 0.550 0.000 0.958 258 Y CA -0.446 57.878 58.100 0.373 0.000 1.167 258 Y CB 1.802 40.432 38.460 0.282 0.000 1.151 258 Y HN 0.278 nan 8.280 nan 0.000 0.470 259 S N 2.587 118.690 115.700 0.671 0.000 2.532 259 S HA 0.311 4.781 4.470 0.000 0.000 0.299 259 S C -0.999 173.770 174.600 0.281 0.000 1.105 259 S CA -0.703 57.781 58.200 0.472 0.000 1.018 259 S CB 1.458 64.879 63.200 0.369 0.000 1.021 259 S HN 0.763 nan 8.310 nan 0.000 0.483 260 c N 4.170 122.715 118.600 -0.091 0.000 2.463 260 c HA 0.515 5.085 4.570 0.000 0.000 0.380 260 c C -0.096 173.983 174.090 -0.019 0.000 1.264 260 c CA -0.204 55.841 56.329 -0.473 0.000 2.161 260 c CB -0.828 41.163 42.510 -0.864 0.000 2.515 260 c HN 0.922 nan 8.230 nan 0.000 0.565 261 H N 2.763 121.546 119.070 -0.479 0.000 2.622 261 H HA 0.689 5.246 4.556 0.000 0.000 0.363 261 H C -0.945 174.215 175.328 -0.279 0.000 1.151 261 H CA -0.941 54.876 56.048 -0.385 0.000 1.184 261 H CB 1.892 31.317 29.762 -0.563 0.000 1.643 261 H HN 0.467 nan 8.280 nan 0.000 0.531 262 V N 2.412 122.298 119.914 -0.046 0.000 2.668 262 V HA 0.129 4.249 4.120 0.000 0.000 0.304 262 V C -0.801 175.277 176.094 -0.026 0.000 1.071 262 V CA -0.758 61.513 62.300 -0.049 0.000 0.894 262 V CB 1.975 33.744 31.823 -0.091 0.000 1.008 262 V HN 0.657 nan 8.190 nan 0.000 0.425 263 Q N 3.392 123.186 119.800 -0.010 0.000 2.365 263 Q HA 0.670 5.011 4.340 0.000 0.000 0.269 263 Q C -1.259 174.736 176.000 -0.009 0.000 1.061 263 Q CA -0.352 55.448 55.803 -0.004 0.000 0.816 263 Q CB 1.625 30.369 28.738 0.009 0.000 1.325 263 Q HN 0.896 nan 8.270 nan 0.000 0.446 264 H N 1.285 120.280 119.070 -0.125 0.000 3.079 264 H HA 0.214 4.770 4.556 0.001 0.000 0.356 264 H C -0.084 175.187 175.328 -0.097 0.000 1.221 264 H CA 0.465 56.420 56.048 -0.154 0.000 1.185 264 H CB 1.716 31.346 29.762 -0.220 0.000 1.882 264 H HN 0.770 nan 8.280 nan 0.000 0.543 265 S N 1.775 117.297 115.700 -0.295 0.000 2.402 265 S HA -0.226 4.245 4.470 0.000 0.000 0.233 265 S C 1.757 176.424 174.600 0.111 0.000 1.030 265 S CA 1.648 59.787 58.200 -0.102 0.000 1.003 265 S CB -0.436 62.635 63.200 -0.215 0.000 0.813 265 S HN 0.570 nan 8.310 nan 0.000 0.477 266 S N 0.834 116.774 115.700 0.401 0.000 2.603 266 S HA 0.282 4.753 4.470 0.000 0.000 0.220 266 S C 0.415 175.072 174.600 0.097 0.000 0.967 266 S CA -0.435 57.892 58.200 0.212 0.000 0.920 266 S CB -0.646 62.651 63.200 0.161 0.000 0.773 266 S HN 0.499 nan 8.310 nan 0.000 0.529 267 L N 1.364 122.642 121.223 0.093 0.000 2.282 267 L HA 0.560 4.900 4.340 0.000 0.000 0.288 267 L C 1.439 178.318 176.870 0.016 0.000 1.033 267 L CA -0.439 54.418 54.840 0.028 0.000 0.807 267 L CB 1.271 43.337 42.059 0.011 0.000 1.209 267 L HN 0.193 nan 8.230 nan 0.000 0.423 268 A N 3.189 126.012 122.820 0.005 0.000 2.019 268 A HA -0.084 4.236 4.320 0.000 0.000 0.219 268 A C 0.552 178.133 177.584 -0.005 0.000 1.164 268 A CA 1.338 53.375 52.037 0.001 0.000 0.644 268 A CB -0.143 18.855 19.000 -0.003 0.000 0.805 268 A HN 0.812 nan 8.150 nan 0.000 0.449 269 Q N -2.271 117.523 119.800 -0.010 0.000 2.575 269 Q HA 0.500 4.840 4.340 0.000 0.000 0.290 269 Q C -3.095 172.890 176.000 -0.024 0.000 0.963 269 Q CA -1.974 53.819 55.803 -0.016 0.000 0.783 269 Q CB 0.761 29.486 28.738 -0.020 0.000 1.467 269 Q HN 0.045 nan 8.270 nan 0.000 0.402 270 P HA 0.148 nan 4.420 nan 0.000 0.270 270 P C -0.984 176.272 177.300 -0.074 0.000 1.223 270 P CA -0.252 62.822 63.100 -0.043 0.000 0.785 270 P CB 0.641 32.322 31.700 -0.031 0.000 0.923 271 L N 1.374 122.545 121.223 -0.087 0.000 2.358 271 L HA 0.540 4.880 4.340 0.000 0.000 0.268 271 L C 0.093 176.867 176.870 -0.161 0.000 1.032 271 L CA -0.627 54.153 54.840 -0.101 0.000 0.805 271 L CB 1.586 43.598 42.059 -0.079 0.000 1.253 271 L HN 0.158 nan 8.230 nan 0.000 0.452 272 V N 0.969 120.794 119.914 -0.148 0.000 2.808 272 V HA 0.574 4.694 4.120 0.000 0.000 0.308 272 V C -1.172 174.882 176.094 -0.067 0.000 1.099 272 V CA -0.653 61.539 62.300 -0.180 0.000 0.920 272 V CB 2.372 34.041 31.823 -0.256 0.000 1.014 272 V HN 0.326 nan 8.190 nan 0.000 0.425 273 V N 5.905 125.806 119.914 -0.022 0.000 2.516 273 V HA 0.341 4.461 4.120 0.000 0.000 0.271 273 V C -2.311 173.847 176.094 0.107 0.000 0.992 273 V CA -1.211 61.104 62.300 0.025 0.000 0.857 273 V CB 1.939 33.763 31.823 0.002 0.000 1.047 273 V HN 0.743 nan 8.190 nan 0.000 0.455 274 P HA 0.045 nan 4.420 nan 0.000 0.270 274 P C -0.962 176.550 177.300 0.354 0.000 1.223 274 P CA -0.196 63.060 63.100 0.260 0.000 0.785 274 P CB 1.207 33.008 31.700 0.168 0.000 0.923 275 W N 2.365 123.841 121.300 0.294 0.000 2.329 275 W HA 0.227 4.887 4.660 0.000 0.000 0.312 275 W C -0.447 176.182 176.519 0.183 0.000 1.054 275 W CA -0.539 56.973 57.345 0.278 0.000 1.245 275 W CB 0.838 30.535 29.460 0.395 0.000 1.255 275 W HN 0.207 nan 8.180 nan 0.000 0.436 276 E N 5.290 125.153 120.200 -0.563 0.000 1.996 276 E HA 0.309 4.660 4.350 0.000 0.000 0.280 276 E C 0.614 176.572 176.600 -1.071 0.000 1.092 276 E CA -0.065 55.972 56.400 -0.604 0.000 0.862 276 E CB 0.619 30.148 29.700 -0.286 0.000 1.066 276 E HN 0.581 nan 8.360 nan 0.000 0.396 277 A N 0.000 122.094 122.820 -1.209 0.000 2.254 277 A HA 0.000 4.320 4.320 0.000 0.000 0.244 277 A CA 0.000 51.377 52.037 -1.100 0.000 0.836 277 A CB 0.000 18.665 19.000 -0.558 0.000 0.831 277 A HN 0.000 nan 8.150 nan 0.000 0.486