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 2cww_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIQVNAKGA ARLLSRHLWV FRRDVVSGPE TPGLYPVYWG RRFLALALYN DATA SEQUENCE PHTDLAVRAY RFAPAEDPVA ALLENLAQAL ARREAVLRQD PEGGYRLVHA DATA SEQUENCE EGDLLPGLVV DYYAGHAVVQ ATAHAWEGLL PQVAEALRPH VQSVLAKNDA DATA SEQUENCE RTRELEGLPL YVRPLLGEVP ERVQVQEGRV RYLVDLXXXX XXGAYLDQRE DATA SEQUENCE NRLYMERFRG ERALDVFSYA GGFALHLALG FREVVAVDSS AEALRRAEEN DATA SEQUENCE ARLNGLGNVR VLEANAFDLL RRLEKEGERF DLVVLDPPAF AKGKKDVERA DATA SEQUENCE YRAYKEVNLR AIKLLKEGGI LATASCSHHM TEPLFYAMVA EAAQDAHRLL DATA SEQUENCE RVVEKRGQPF DHPVLLNHPE THYLKFAVFQ VL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.244 55.300 -0.093 0.000 0.988 1 M CB 0.000 32.423 32.600 -0.294 0.000 1.302 2 R N 1.306 121.725 120.500 -0.135 0.000 2.744 2 R HA 0.846 5.186 4.340 0.000 0.000 0.279 2 R C -1.006 175.208 176.300 -0.143 0.000 0.977 2 R CA -0.884 55.185 56.100 -0.052 0.000 0.906 2 R CB 2.801 33.032 30.300 -0.115 0.000 1.197 2 R HN 0.657 nan 8.270 nan 0.000 0.463 3 I N 2.872 123.391 120.570 -0.086 0.000 2.336 3 I HA 0.229 4.399 4.170 0.000 0.000 0.292 3 I C -0.151 175.945 176.117 -0.036 0.000 0.991 3 I CA -0.739 60.436 61.300 -0.209 0.000 1.227 3 I CB 1.533 39.332 38.000 -0.335 0.000 1.366 3 I HN 0.236 nan 8.210 nan 0.000 0.466 4 Q N 6.092 125.869 119.800 -0.038 0.000 2.312 4 Q HA 0.647 4.987 4.340 0.000 0.000 0.263 4 Q C -0.637 175.401 176.000 0.063 0.000 0.995 4 Q CA -0.653 55.179 55.803 0.048 0.000 0.853 4 Q CB 3.056 31.810 28.738 0.027 0.000 1.300 4 Q HN 0.587 nan 8.270 nan 0.000 0.448 5 V N -0.721 119.272 119.914 0.130 0.000 3.078 5 V HA 0.617 4.738 4.120 0.000 0.000 0.311 5 V C -0.188 176.030 176.094 0.208 0.000 1.138 5 V CA -1.223 61.150 62.300 0.121 0.000 1.007 5 V CB 1.822 33.685 31.823 0.066 0.000 1.045 5 V HN 0.848 nan 8.190 nan 0.000 0.432 6 N N 2.415 121.206 118.700 0.153 0.000 2.294 6 N HA 0.455 5.195 4.740 0.000 0.000 0.275 6 N C 1.123 176.725 175.510 0.153 0.000 1.291 6 N CA 0.214 53.387 53.050 0.204 0.000 0.933 6 N CB 0.116 38.682 38.487 0.132 0.000 1.096 6 N HN 1.017 nan 8.380 nan 0.000 0.525 7 A N -0.927 122.018 122.820 0.209 0.000 1.968 7 A HA -0.097 4.223 4.320 0.000 0.000 0.217 7 A C 1.899 179.370 177.584 -0.190 0.000 1.169 7 A CA 1.107 53.151 52.037 0.011 0.000 0.638 7 A CB -0.664 18.479 19.000 0.238 0.000 0.812 7 A HN 0.683 nan 8.150 nan 0.000 0.446 8 K N -0.666 119.695 120.400 -0.066 0.000 2.001 8 K HA -0.056 4.264 4.320 0.000 0.000 0.208 8 K C 2.153 178.695 176.600 -0.097 0.000 1.048 8 K CA 1.150 57.397 56.287 -0.068 0.000 0.932 8 K CB -0.494 32.001 32.500 -0.008 0.000 0.715 8 K HN 0.417 nan 8.250 nan 0.000 0.437 9 G N 1.046 109.808 108.800 -0.064 0.000 2.432 9 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 9 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 9 G C 1.596 176.415 174.900 -0.135 0.000 1.135 9 G CA 0.942 46.014 45.100 -0.046 0.000 0.767 9 G HN 0.349 nan 8.290 nan 0.000 0.550 10 A N 1.080 123.708 122.820 -0.319 0.000 1.930 10 A HA 0.331 4.651 4.320 0.000 0.000 0.217 10 A C 2.776 180.117 177.584 -0.405 0.000 1.175 10 A CA 2.049 53.782 52.037 -0.507 0.000 0.627 10 A CB -0.635 17.551 19.000 -1.357 0.000 0.815 10 A HN 0.702 nan 8.150 nan 0.000 0.443 11 A N -0.242 122.354 122.820 -0.374 0.000 1.930 11 A HA -0.102 4.218 4.320 0.000 0.000 0.217 11 A C 2.214 179.716 177.584 -0.138 0.000 1.175 11 A CA 1.320 53.207 52.037 -0.251 0.000 0.627 11 A CB -0.409 18.469 19.000 -0.204 0.000 0.815 11 A HN 0.542 nan 8.150 nan 0.000 0.443 12 R N -0.519 119.925 120.500 -0.094 0.000 2.073 12 R HA -0.055 4.285 4.340 0.000 0.000 0.234 12 R C 1.937 178.259 176.300 0.037 0.000 1.134 12 R CA 1.600 57.686 56.100 -0.024 0.000 0.952 12 R CB -0.512 29.789 30.300 0.002 0.000 0.850 12 R HN 0.488 nan 8.270 nan 0.000 0.433 13 L N 0.531 121.787 121.223 0.054 0.000 2.217 13 L HA -0.110 4.230 4.340 0.000 0.000 0.211 13 L C 2.151 179.005 176.870 -0.027 0.000 1.107 13 L CA 0.743 55.696 54.840 0.189 0.000 0.783 13 L CB -0.171 42.030 42.059 0.236 0.000 0.919 13 L HN 0.216 nan 8.230 nan 0.000 0.442 14 L N -0.765 120.394 121.223 -0.107 0.000 2.313 14 L HA -0.074 4.266 4.340 0.000 0.000 0.214 14 L C 2.494 179.244 176.870 -0.199 0.000 1.119 14 L CA 0.923 55.662 54.840 -0.170 0.000 0.809 14 L CB -0.227 41.747 42.059 -0.142 0.000 0.933 14 L HN 0.324 nan 8.230 nan 0.000 0.449 15 S N -1.372 114.240 115.700 -0.147 0.000 2.593 15 S HA 0.007 4.477 4.470 0.000 0.000 0.217 15 S C 0.884 175.397 174.600 -0.145 0.000 0.966 15 S CA -0.335 57.795 58.200 -0.116 0.000 0.914 15 S CB 0.151 63.316 63.200 -0.059 0.000 0.776 15 S HN 0.345 nan 8.310 nan 0.000 0.523 16 R N 0.427 120.767 120.500 -0.266 0.000 3.854 16 R HA -0.134 4.207 4.340 0.000 0.000 0.352 16 R C -0.232 176.065 176.300 -0.005 0.000 1.156 16 R CA 0.918 56.782 56.100 -0.392 0.000 0.917 16 R CB -3.197 26.870 30.300 -0.390 0.000 1.471 16 R HN 0.807 nan 8.270 nan 0.000 0.521 17 H N 1.158 120.240 119.070 0.021 0.000 2.551 17 H HA 0.249 4.805 4.556 0.000 0.000 0.358 17 H C 1.323 176.789 175.328 0.231 0.000 1.151 17 H CA 0.288 56.369 56.048 0.055 0.000 1.374 17 H CB 0.763 30.481 29.762 -0.073 0.000 1.473 17 H HN 0.089 nan 8.280 nan 0.000 0.574 18 L N 1.624 122.940 121.223 0.155 0.000 2.554 18 L HA 0.102 4.443 4.340 0.000 0.000 0.225 18 L C 0.133 177.248 176.870 0.407 0.000 1.104 18 L CA -0.189 54.807 54.840 0.260 0.000 0.866 18 L CB 0.110 42.225 42.059 0.095 0.000 1.047 18 L HN 0.299 nan 8.230 nan 0.000 0.468 19 W N 0.973 122.552 121.300 0.465 0.000 2.469 19 W HA 0.540 5.200 4.660 0.000 0.000 0.320 19 W C -0.554 175.960 176.519 -0.009 0.000 1.086 19 W CA -1.179 56.251 57.345 0.143 0.000 1.211 19 W CB 1.203 30.691 29.460 0.048 0.000 1.298 19 W HN -0.443 nan 8.180 nan 0.000 0.525 20 V N 4.702 124.658 119.914 0.071 0.000 2.447 20 V HA 0.281 4.401 4.120 0.000 0.000 0.292 20 V C -0.272 175.727 176.094 -0.157 0.000 1.021 20 V CA -0.985 61.330 62.300 0.024 0.000 0.850 20 V CB 0.410 32.272 31.823 0.065 0.000 1.005 20 V HN 0.226 nan 8.190 nan 0.000 0.426 21 F N 2.602 122.610 119.950 0.097 0.000 2.403 21 F HA 0.390 4.917 4.527 0.000 0.000 0.320 21 F C 1.778 177.611 175.800 0.054 0.000 1.176 21 F CA -0.190 57.843 58.000 0.055 0.000 1.206 21 F CB 0.466 39.486 39.000 0.033 0.000 1.235 21 F HN 0.431 nan 8.300 nan 0.000 0.565 22 R N 0.354 120.975 120.500 0.202 0.000 2.119 22 R HA -0.224 4.116 4.340 0.000 0.000 0.246 22 R C 1.969 178.344 176.300 0.124 0.000 1.146 22 R CA 1.777 57.957 56.100 0.134 0.000 0.962 22 R CB -0.095 30.267 30.300 0.103 0.000 0.863 22 R HN 0.480 nan 8.270 nan 0.000 0.442 23 R N 0.241 120.821 120.500 0.134 0.000 2.285 23 R HA -0.051 4.289 4.340 0.000 0.000 0.213 23 R C 0.501 176.857 176.300 0.093 0.000 1.068 23 R CA 1.124 57.282 56.100 0.095 0.000 1.004 23 R CB 0.093 30.437 30.300 0.074 0.000 0.873 23 R HN 0.286 nan 8.270 nan 0.000 0.467 24 D N -0.956 119.512 120.400 0.114 0.000 2.368 24 D HA 0.082 4.722 4.640 0.000 0.000 0.218 24 D C -0.554 175.799 176.300 0.088 0.000 1.112 24 D CA 0.158 54.214 54.000 0.094 0.000 0.834 24 D CB 0.640 41.497 40.800 0.096 0.000 0.953 24 D HN -0.118 nan 8.370 nan 0.000 0.505 25 V N 0.909 120.877 119.914 0.091 0.000 2.472 25 V HA 0.163 4.283 4.120 0.000 0.000 0.290 25 V C 1.322 177.458 176.094 0.070 0.000 1.037 25 V CA -0.451 61.898 62.300 0.082 0.000 0.908 25 V CB 2.400 34.287 31.823 0.106 0.000 0.985 25 V HN -0.164 nan 8.190 nan 0.000 0.454 26 V N 2.629 122.578 119.914 0.059 0.000 2.627 26 V HA 0.160 4.280 4.120 0.000 0.000 0.239 26 V C 0.754 176.864 176.094 0.026 0.000 1.077 26 V CA 1.194 63.523 62.300 0.047 0.000 1.103 26 V CB 0.868 32.724 31.823 0.055 0.000 0.802 26 V HN 0.903 nan 8.190 nan 0.000 0.482 27 S N -0.638 115.064 115.700 0.004 0.000 2.546 27 S HA 0.823 5.293 4.470 0.000 0.000 0.274 27 S C -0.564 173.991 174.600 -0.075 0.000 1.121 27 S CA 0.047 58.234 58.200 -0.022 0.000 0.887 27 S CB 2.187 65.365 63.200 -0.036 0.000 1.094 27 S HN 0.684 nan 8.310 nan 0.000 0.474 28 G N 1.295 110.050 108.800 -0.074 0.000 2.698 28 G HA2 0.686 4.646 3.960 0.000 0.000 0.293 28 G HA3 0.686 4.646 3.960 0.000 0.000 0.293 28 G C -3.421 171.410 174.900 -0.116 0.000 1.437 28 G CA -1.344 43.636 45.100 -0.200 0.000 0.852 28 G HN 0.636 nan 8.290 nan 0.000 0.499 29 P HA 0.039 nan 4.420 nan 0.000 0.270 29 P C 0.677 177.967 177.300 -0.016 0.000 1.216 29 P CA -0.033 62.907 63.100 -0.265 0.000 0.788 29 P CB 0.812 32.010 31.700 -0.838 0.000 0.883 30 E N -0.660 119.522 120.200 -0.029 0.000 2.216 30 E HA -0.026 4.324 4.350 0.000 0.000 0.192 30 E C 0.711 177.320 176.600 0.014 0.000 0.988 30 E CA 1.232 57.635 56.400 0.005 0.000 0.834 30 E CB -0.264 29.446 29.700 0.016 0.000 0.772 30 E HN 0.629 nan 8.360 nan 0.000 0.479 31 T N -1.085 113.509 114.554 0.065 0.000 2.906 31 T HA 0.505 4.855 4.350 0.000 0.000 0.295 31 T C -2.947 171.845 174.700 0.155 0.000 1.061 31 T CA -2.507 59.638 62.100 0.075 0.000 1.000 31 T CB 2.160 71.095 68.868 0.111 0.000 1.103 31 T HN -0.335 nan 8.240 nan 0.000 0.486 32 P HA 0.499 nan 4.420 nan 0.000 0.267 32 P C 0.468 177.854 177.300 0.144 0.000 1.200 32 P CA 0.771 63.871 63.100 -0.000 0.000 0.772 32 P CB 0.375 31.905 31.700 -0.284 0.000 0.855 33 G N 0.912 109.749 108.800 0.062 0.000 2.367 33 G HA2 0.239 4.199 3.960 0.000 0.000 0.272 33 G HA3 0.239 4.199 3.960 0.000 0.000 0.272 33 G C -1.983 172.644 174.900 -0.455 0.000 1.271 33 G CA -0.792 44.164 45.100 -0.240 0.000 0.893 33 G HN 0.403 nan 8.290 nan 0.000 0.485 34 L N 1.312 122.129 121.223 -0.677 0.000 2.277 34 L HA 0.625 4.965 4.340 0.000 0.000 0.284 34 L C -1.134 175.422 176.870 -0.522 0.000 1.028 34 L CA -0.593 53.982 54.840 -0.441 0.000 0.835 34 L CB 0.743 42.638 42.059 -0.274 0.000 1.215 34 L HN 0.489 nan 8.230 nan 0.000 0.425 35 Y N 3.211 123.569 120.300 0.096 0.000 2.576 35 Y HA 0.584 5.134 4.550 0.000 0.000 0.346 35 Y C -2.307 173.618 175.900 0.042 0.000 1.018 35 Y CA -2.839 55.298 58.100 0.062 0.000 1.050 35 Y CB 1.460 39.917 38.460 -0.005 0.000 1.280 35 Y HN 0.351 nan 8.280 nan 0.000 0.474 36 P HA 0.297 nan 4.420 nan 0.000 0.281 36 P C -1.053 176.250 177.300 0.006 0.000 1.249 36 P CA -0.289 62.887 63.100 0.126 0.000 0.810 36 P CB 2.010 33.924 31.700 0.357 0.000 1.008 37 V N 3.046 122.767 119.914 -0.321 0.000 2.513 37 V HA 0.408 4.528 4.120 0.000 0.000 0.299 37 V C -0.519 175.356 176.094 -0.365 0.000 1.035 37 V CA -0.295 61.866 62.300 -0.231 0.000 0.889 37 V CB 0.942 32.622 31.823 -0.238 0.000 0.988 37 V HN 0.472 nan 8.190 nan 0.000 0.440 38 Y N 1.585 121.831 120.300 -0.089 0.000 2.605 38 Y HA 0.556 5.106 4.550 0.000 0.000 0.343 38 Y C -0.919 175.064 175.900 0.138 0.000 1.036 38 Y CA -0.991 57.116 58.100 0.012 0.000 1.065 38 Y CB 2.049 40.535 38.460 0.042 0.000 1.288 38 Y HN 0.708 nan 8.280 nan 0.000 0.481 39 W N 2.779 124.162 121.300 0.139 0.000 2.485 39 W HA 0.552 5.212 4.660 0.000 0.000 0.297 39 W C 0.255 176.833 176.519 0.099 0.000 0.999 39 W CA -0.389 57.004 57.345 0.079 0.000 1.512 39 W CB 0.507 29.995 29.460 0.047 0.000 1.322 39 W HN 0.896 nan 8.180 nan 0.000 0.419 40 G N 3.902 112.730 108.800 0.045 0.000 2.536 40 G HA2 -0.308 3.652 3.960 0.000 0.000 0.277 40 G HA3 -0.308 3.652 3.960 0.000 0.000 0.277 40 G C 0.715 175.628 174.900 0.022 0.000 1.155 40 G CA 0.184 45.233 45.100 -0.084 0.000 0.960 40 G HN 0.469 nan 8.290 nan 0.000 0.544 41 R N 0.900 121.415 120.500 0.026 0.000 2.696 41 R HA 0.255 4.595 4.340 0.000 0.000 0.355 41 R C 0.752 177.219 176.300 0.279 0.000 1.138 41 R CA -0.202 55.955 56.100 0.095 0.000 1.059 41 R CB 0.553 30.855 30.300 0.004 0.000 1.380 41 R HN 0.427 nan 8.270 nan 0.000 0.578 42 R N 1.055 121.756 120.500 0.334 0.000 2.288 42 R HA 0.147 4.487 4.340 0.000 0.000 0.326 42 R C -0.964 175.522 176.300 0.310 0.000 0.959 42 R CA -0.487 55.805 56.100 0.320 0.000 0.834 42 R CB 0.477 30.936 30.300 0.264 0.000 1.157 42 R HN -0.064 nan 8.270 nan 0.000 0.470 43 F N 5.443 125.407 119.950 0.024 0.000 2.578 43 F HA 0.045 4.573 4.527 0.000 0.000 0.376 43 F C 0.122 175.826 175.800 -0.161 0.000 1.085 43 F CA 0.382 58.141 58.000 -0.402 0.000 1.260 43 F CB 0.657 39.437 39.000 -0.367 0.000 1.095 43 F HN 0.586 nan 8.300 nan 0.000 0.573 44 L N 4.644 125.323 121.223 -0.907 0.000 2.515 44 L HA 0.518 4.858 4.340 0.000 0.000 0.202 44 L C 0.542 177.018 176.870 -0.657 0.000 1.056 44 L CA 0.420 54.977 54.840 -0.472 0.000 0.847 44 L CB -0.109 41.810 42.059 -0.232 0.000 1.131 44 L HN 0.759 nan 8.230 nan 0.000 0.484 45 A N -0.676 121.380 122.820 -1.274 0.000 2.483 45 A HA 0.598 4.918 4.320 0.000 0.000 0.294 45 A C -1.839 175.347 177.584 -0.662 0.000 1.077 45 A CA -0.552 50.976 52.037 -0.849 0.000 0.633 45 A CB 0.767 19.366 19.000 -0.667 0.000 1.318 45 A HN -0.041 nan 8.150 nan 0.000 0.455 46 L N -0.211 120.773 121.223 -0.398 0.000 2.344 46 L HA 0.868 5.208 4.340 0.000 0.000 0.272 46 L C 0.394 177.087 176.870 -0.296 0.000 1.035 46 L CA -0.294 54.373 54.840 -0.289 0.000 0.807 46 L CB 1.785 43.543 42.059 -0.501 0.000 1.237 46 L HN 1.287 nan 8.230 nan 0.000 0.442 47 A N 1.844 124.724 122.820 0.100 0.000 2.566 47 A HA 0.662 4.982 4.320 0.000 0.000 0.290 47 A C -1.908 175.819 177.584 0.239 0.000 1.071 47 A CA -0.573 51.613 52.037 0.248 0.000 0.658 47 A CB 1.141 20.183 19.000 0.071 0.000 1.285 47 A HN 0.409 nan 8.150 nan 0.000 0.427 48 L N 1.437 122.750 121.223 0.150 0.000 2.265 48 L HA 0.544 4.884 4.340 0.000 0.000 0.288 48 L C -0.698 176.263 176.870 0.152 0.000 1.058 48 L CA 0.119 54.969 54.840 0.017 0.000 0.809 48 L CB 0.801 42.811 42.059 -0.081 0.000 1.179 48 L HN 0.661 nan 8.230 nan 0.000 0.429 49 Y N 4.430 124.741 120.300 0.017 0.000 2.409 49 Y HA 0.549 5.099 4.550 0.000 0.000 0.343 49 Y C -0.606 175.320 175.900 0.045 0.000 0.973 49 Y CA -0.965 57.178 58.100 0.073 0.000 1.064 49 Y CB 1.477 40.074 38.460 0.229 0.000 1.207 49 Y HN 0.594 nan 8.280 nan 0.000 0.452 50 N N 7.444 125.777 118.700 -0.611 0.000 2.480 50 N HA 0.314 5.054 4.740 0.000 0.000 0.289 50 N C -2.629 172.321 175.510 -0.934 0.000 1.073 50 N CA -2.010 50.670 53.050 -0.616 0.000 0.885 50 N CB 2.825 41.154 38.487 -0.264 0.000 1.421 50 N HN 0.429 nan 8.380 nan 0.000 0.503 51 P HA 0.038 nan 4.420 nan 0.000 0.241 51 P C 0.041 176.967 177.300 -0.623 0.000 1.191 51 P CA 0.763 63.359 63.100 -0.840 0.000 0.771 51 P CB 0.251 31.524 31.700 -0.712 0.000 0.929 52 H N -0.490 118.455 119.070 -0.208 0.000 2.542 52 H HA 0.227 4.784 4.556 0.000 0.000 0.283 52 H C 0.643 175.917 175.328 -0.091 0.000 1.059 52 H CA 0.317 56.293 56.048 -0.120 0.000 1.162 52 H CB 0.177 29.872 29.762 -0.112 0.000 1.539 52 H HN 0.180 nan 8.280 nan 0.000 0.543 53 T N -2.643 111.881 114.554 -0.049 0.000 2.907 53 T HA 0.144 4.494 4.350 0.000 0.000 0.292 53 T C 0.739 175.432 174.700 -0.013 0.000 1.043 53 T CA -0.780 61.304 62.100 -0.026 0.000 1.003 53 T CB 2.905 71.742 68.868 -0.053 0.000 1.084 53 T HN -0.106 nan 8.240 nan 0.000 0.483 54 D N 0.116 120.538 120.400 0.037 0.000 2.117 54 D HA -0.106 4.534 4.640 0.000 0.000 0.197 54 D C 0.805 177.196 176.300 0.153 0.000 0.987 54 D CA 0.716 54.791 54.000 0.125 0.000 0.829 54 D CB -0.094 40.801 40.800 0.158 0.000 0.961 54 D HN 0.391 nan 8.370 nan 0.000 0.460 55 L N 0.775 121.989 121.223 -0.015 0.000 2.356 55 L HA 0.484 4.824 4.340 0.000 0.000 0.282 55 L C 0.839 177.549 176.870 -0.266 0.000 1.132 55 L CA -0.253 54.355 54.840 -0.387 0.000 0.923 55 L CB -0.028 41.716 42.059 -0.524 0.000 1.278 55 L HN 0.050 nan 8.230 nan 0.000 0.436 56 A N 4.162 126.874 122.820 -0.180 0.000 1.903 56 A HA 0.223 4.543 4.320 0.000 0.000 0.213 56 A C 0.661 178.300 177.584 0.092 0.000 1.185 56 A CA 0.807 52.815 52.037 -0.048 0.000 0.628 56 A CB 0.065 19.124 19.000 0.098 0.000 0.830 56 A HN 0.423 nan 8.150 nan 0.000 0.446 57 V N -0.015 119.933 119.914 0.057 0.000 2.495 57 V HA 0.507 4.627 4.120 0.000 0.000 0.298 57 V C -0.423 175.747 176.094 0.127 0.000 1.031 57 V CA -0.639 61.744 62.300 0.138 0.000 0.871 57 V CB 1.451 33.343 31.823 0.115 0.000 0.988 57 V HN 0.418 nan 8.190 nan 0.000 0.432 58 R N 2.848 123.454 120.500 0.176 0.000 2.472 58 R HA 0.635 4.975 4.340 0.000 0.000 0.294 58 R C -0.202 176.218 176.300 0.199 0.000 1.243 58 R CA -0.320 55.946 56.100 0.276 0.000 1.023 58 R CB 1.773 32.224 30.300 0.252 0.000 1.157 58 R HN 0.884 nan 8.270 nan 0.000 0.530 59 A N 2.144 125.027 122.820 0.106 0.000 2.462 59 A HA 0.118 4.438 4.320 0.000 0.000 0.243 59 A C 0.087 177.648 177.584 -0.039 0.000 1.076 59 A CA 0.123 52.085 52.037 -0.125 0.000 0.773 59 A CB -0.085 18.621 19.000 -0.490 0.000 1.010 59 A HN 0.937 nan 8.150 nan 0.000 0.493 60 Y N -0.130 120.041 120.300 -0.215 0.000 2.610 60 Y HA 0.559 5.109 4.550 0.000 0.000 0.254 60 Y C 0.224 176.048 175.900 -0.128 0.000 1.110 60 Y CA -0.703 57.326 58.100 -0.117 0.000 1.238 60 Y CB 0.561 38.994 38.460 -0.044 0.000 1.322 60 Y HN 0.473 nan 8.280 nan 0.000 0.547 61 R N 0.463 120.547 120.500 -0.693 0.000 2.561 61 R HA 0.259 4.600 4.340 0.000 0.000 0.266 61 R C -1.969 174.034 176.300 -0.494 0.000 1.091 61 R CA -0.596 55.212 56.100 -0.487 0.000 0.927 61 R CB 1.010 30.988 30.300 -0.536 0.000 1.240 61 R HN 0.238 nan 8.270 nan 0.000 0.449 62 F N 0.709 120.630 119.950 -0.049 0.000 2.850 62 F HA 0.505 5.032 4.527 0.000 0.000 0.306 62 F C 0.319 176.206 175.800 0.145 0.000 1.162 62 F CA -0.193 57.812 58.000 0.008 0.000 1.327 62 F CB 1.269 40.264 39.000 -0.010 0.000 0.953 62 F HN 0.528 nan 8.300 nan 0.000 0.507 63 A N 0.669 123.666 122.820 0.295 0.000 2.547 63 A HA 0.698 5.018 4.320 0.000 0.000 0.297 63 A C -2.859 174.704 177.584 -0.034 0.000 1.056 63 A CA -1.520 50.633 52.037 0.194 0.000 0.688 63 A CB 1.317 20.354 19.000 0.063 0.000 1.282 63 A HN -0.095 nan 8.150 nan 0.000 0.400 64 P HA 0.453 nan 4.420 nan 0.000 0.271 64 P C -0.375 176.750 177.300 -0.292 0.000 1.216 64 P CA 0.259 62.887 63.100 -0.786 0.000 0.776 64 P CB 1.430 32.462 31.700 -1.114 0.000 0.881 65 A N 2.536 125.255 122.820 -0.168 0.000 2.454 65 A HA 0.353 4.673 4.320 0.000 0.000 0.302 65 A C 1.188 178.743 177.584 -0.048 0.000 1.079 65 A CA -0.625 51.365 52.037 -0.079 0.000 0.731 65 A CB 1.005 19.986 19.000 -0.033 0.000 1.299 65 A HN 0.516 nan 8.150 nan 0.000 0.413 66 E N 0.415 120.598 120.200 -0.029 0.000 2.058 66 E HA -0.165 4.185 4.350 0.000 0.000 0.194 66 E C -0.358 176.247 176.600 0.008 0.000 0.997 66 E CA 1.217 57.610 56.400 -0.012 0.000 0.801 66 E CB 0.183 29.879 29.700 -0.007 0.000 0.746 66 E HN 0.618 nan 8.360 nan 0.000 0.450 67 D N -0.458 119.952 120.400 0.017 0.000 2.462 67 D HA 0.146 4.786 4.640 0.000 0.000 0.245 67 D C -2.136 174.194 176.300 0.050 0.000 1.122 67 D CA -2.425 51.592 54.000 0.029 0.000 0.864 67 D CB 1.802 42.616 40.800 0.023 0.000 1.098 67 D HN -0.289 nan 8.370 nan 0.000 0.541 68 P HA -0.118 nan 4.420 nan 0.000 0.218 68 P C 1.509 178.875 177.300 0.110 0.000 1.148 68 P CA 0.532 63.708 63.100 0.126 0.000 0.822 68 P CB 0.602 32.364 31.700 0.104 0.000 0.784 69 V N -0.470 119.450 119.914 0.011 0.000 2.591 69 V HA -0.135 3.985 4.120 0.000 0.000 0.249 69 V C 2.332 178.417 176.094 -0.014 0.000 1.053 69 V CA 1.897 64.163 62.300 -0.056 0.000 1.068 69 V CB -1.465 30.318 31.823 -0.067 0.000 0.689 69 V HN 0.088 nan 8.190 nan 0.000 0.462 70 A N 0.158 122.993 122.820 0.026 0.000 1.897 70 A HA -0.024 4.296 4.320 0.000 0.000 0.215 70 A C 2.428 180.055 177.584 0.071 0.000 1.181 70 A CA 1.732 53.792 52.037 0.039 0.000 0.620 70 A CB -0.687 18.333 19.000 0.034 0.000 0.821 70 A HN 0.521 nan 8.150 nan 0.000 0.443 71 A N -0.410 122.477 122.820 0.111 0.000 1.908 71 A HA -0.062 4.258 4.320 0.000 0.000 0.218 71 A C 2.143 179.881 177.584 0.256 0.000 1.181 71 A CA 1.796 53.935 52.037 0.171 0.000 0.627 71 A CB -0.604 18.504 19.000 0.179 0.000 0.818 71 A HN 0.645 nan 8.150 nan 0.000 0.445 72 L N -0.243 121.114 121.223 0.223 0.000 2.005 72 L HA -0.044 4.296 4.340 0.000 0.000 0.207 72 L C 2.179 179.086 176.870 0.063 0.000 1.072 72 L CA 1.732 56.562 54.840 -0.016 0.000 0.744 72 L CB -0.499 41.246 42.059 -0.523 0.000 0.895 72 L HN 0.382 nan 8.230 nan 0.000 0.433 73 L N -0.531 120.722 121.223 0.049 0.000 2.450 73 L HA -0.159 4.181 4.340 0.000 0.000 0.224 73 L C 2.394 179.324 176.870 0.101 0.000 1.149 73 L CA 1.017 55.917 54.840 0.101 0.000 0.816 73 L CB -0.539 41.561 42.059 0.069 0.000 0.932 73 L HN 0.479 nan 8.230 nan 0.000 0.449 74 E N 0.285 120.544 120.200 0.100 0.000 2.060 74 E HA -0.155 4.195 4.350 0.000 0.000 0.189 74 E C 1.855 178.515 176.600 0.100 0.000 0.974 74 E CA 0.585 57.039 56.400 0.090 0.000 0.808 74 E CB 0.227 29.979 29.700 0.086 0.000 0.768 74 E HN 0.415 nan 8.360 nan 0.000 0.453 75 N N 1.029 119.809 118.700 0.133 0.000 2.149 75 N HA -0.175 4.566 4.740 0.000 0.000 0.188 75 N C 1.806 177.383 175.510 0.111 0.000 1.019 75 N CA 0.683 53.813 53.050 0.134 0.000 0.857 75 N CB -0.319 38.283 38.487 0.192 0.000 0.997 75 N HN 0.201 nan 8.380 nan 0.000 0.426 76 L N 0.901 122.201 121.223 0.127 0.000 2.141 76 L HA 0.034 4.374 4.340 0.000 0.000 0.209 76 L C 2.006 178.912 176.870 0.061 0.000 1.094 76 L CA 1.323 56.222 54.840 0.097 0.000 0.763 76 L CB -0.937 41.204 42.059 0.137 0.000 0.908 76 L HN 0.106 nan 8.230 nan 0.000 0.437 77 A N -0.948 121.913 122.820 0.068 0.000 1.855 77 A HA -0.221 4.099 4.320 0.000 0.000 0.215 77 A C 2.167 179.774 177.584 0.039 0.000 1.191 77 A CA 1.587 53.657 52.037 0.055 0.000 0.613 77 A CB -0.575 18.460 19.000 0.058 0.000 0.829 77 A HN 0.606 nan 8.150 nan 0.000 0.442 78 Q N -0.640 119.186 119.800 0.043 0.000 2.291 78 Q HA 0.022 4.362 4.340 0.000 0.000 0.205 78 Q C 2.117 178.130 176.000 0.021 0.000 0.970 78 Q CA 1.053 56.877 55.803 0.034 0.000 0.876 78 Q CB -0.284 28.480 28.738 0.043 0.000 0.935 78 Q HN 0.694 nan 8.270 nan 0.000 0.455 79 A N 0.146 122.977 122.820 0.019 0.000 1.975 79 A HA 0.007 4.328 4.320 0.000 0.000 0.215 79 A C 1.871 179.432 177.584 -0.038 0.000 1.170 79 A CA 0.488 52.523 52.037 -0.003 0.000 0.656 79 A CB -0.142 18.859 19.000 0.002 0.000 0.821 79 A HN 0.267 nan 8.150 nan 0.000 0.449 80 L N -0.905 120.294 121.223 -0.040 0.000 2.240 80 L HA -0.052 4.288 4.340 0.000 0.000 0.211 80 L C 2.993 179.794 176.870 -0.114 0.000 1.106 80 L CA 0.747 55.530 54.840 -0.095 0.000 0.793 80 L CB -0.394 41.626 42.059 -0.064 0.000 0.927 80 L HN 0.440 nan 8.230 nan 0.000 0.446 81 A N 0.378 123.169 122.820 -0.048 0.000 1.858 81 A HA -0.213 4.107 4.320 0.000 0.000 0.216 81 A C 2.288 179.849 177.584 -0.038 0.000 1.190 81 A CA 1.337 53.353 52.037 -0.035 0.000 0.617 81 A CB -0.496 18.503 19.000 -0.001 0.000 0.827 81 A HN 0.283 nan 8.150 nan 0.000 0.443 82 R N -1.131 119.361 120.500 -0.013 0.000 2.211 82 R HA -0.153 4.187 4.340 0.000 0.000 0.240 82 R C 2.225 178.558 176.300 0.054 0.000 1.144 82 R CA 1.525 57.640 56.100 0.026 0.000 0.992 82 R CB -0.165 30.164 30.300 0.048 0.000 0.869 82 R HN 0.399 nan 8.270 nan 0.000 0.462 83 R N -0.035 120.447 120.500 -0.030 0.000 2.024 83 R HA 0.021 4.362 4.340 0.000 0.000 0.216 83 R C 1.740 177.938 176.300 -0.171 0.000 1.259 83 R CA 0.779 56.839 56.100 -0.067 0.000 1.001 83 R CB -0.721 29.460 30.300 -0.198 0.000 0.881 83 R HN 0.092 nan 8.270 nan 0.000 0.459 84 E N 0.260 120.303 120.200 -0.262 0.000 2.549 84 E HA -0.408 3.943 4.350 0.000 0.000 0.249 84 E C 1.642 178.134 176.600 -0.179 0.000 1.084 84 E CA 2.375 58.621 56.400 -0.257 0.000 1.243 84 E CB -0.354 29.243 29.700 -0.171 0.000 1.105 84 E HN 0.393 nan 8.360 nan 0.000 0.477 85 A N -0.229 122.517 122.820 -0.124 0.000 2.009 85 A HA -0.221 4.099 4.320 0.000 0.000 0.222 85 A C 2.296 179.791 177.584 -0.148 0.000 1.175 85 A CA 2.150 54.123 52.037 -0.108 0.000 0.651 85 A CB -0.391 18.555 19.000 -0.091 0.000 0.815 85 A HN 0.263 nan 8.150 nan 0.000 0.459 86 V N -0.958 118.831 119.914 -0.209 0.000 2.825 86 V HA -0.018 4.103 4.120 0.000 0.000 0.246 86 V C 2.253 178.088 176.094 -0.432 0.000 1.068 86 V CA 0.982 63.111 62.300 -0.284 0.000 1.088 86 V CB -0.447 31.211 31.823 -0.274 0.000 0.733 86 V HN 0.532 nan 8.190 nan 0.000 0.468 87 L N -0.198 120.742 121.223 -0.470 0.000 2.275 87 L HA -0.063 4.278 4.340 0.000 0.000 0.215 87 L C 2.513 179.241 176.870 -0.236 0.000 1.119 87 L CA 1.427 55.955 54.840 -0.520 0.000 0.790 87 L CB -0.270 41.469 42.059 -0.534 0.000 0.919 87 L HN 0.279 nan 8.230 nan 0.000 0.443 88 R N -1.529 118.881 120.500 -0.150 0.000 2.282 88 R HA 0.023 4.363 4.340 0.000 0.000 0.195 88 R C 1.733 178.003 176.300 -0.050 0.000 0.909 88 R CA -0.052 56.013 56.100 -0.058 0.000 1.039 88 R CB 0.188 30.471 30.300 -0.029 0.000 1.015 88 R HN 0.118 nan 8.270 nan 0.000 0.513 89 Q N 0.762 120.514 119.800 -0.080 0.000 2.280 89 Q HA 0.004 4.344 4.340 0.000 0.000 0.201 89 Q C -0.673 175.316 176.000 -0.017 0.000 0.890 89 Q CA 0.689 56.464 55.803 -0.047 0.000 0.947 89 Q CB 0.699 29.401 28.738 -0.061 0.000 1.081 89 Q HN 0.136 nan 8.270 nan 0.000 0.502 90 D N -0.942 119.445 120.400 -0.021 0.000 3.785 90 D HA 0.074 4.714 4.640 0.000 0.000 0.241 90 D C -2.398 173.944 176.300 0.070 0.000 1.488 90 D CA -0.780 53.256 54.000 0.059 0.000 0.912 90 D CB 0.436 41.325 40.800 0.149 0.000 1.418 90 D HN -0.056 nan 8.370 nan 0.000 0.749 91 P HA -0.004 nan 4.420 nan 0.000 0.236 91 P C 0.814 178.263 177.300 0.248 0.000 1.172 91 P CA 0.773 63.961 63.100 0.146 0.000 0.759 91 P CB 0.335 32.098 31.700 0.105 0.000 0.843 92 E N -0.803 119.525 120.200 0.213 0.000 2.473 92 E HA 0.151 4.501 4.350 0.000 0.000 0.204 92 E C 1.122 177.869 176.600 0.244 0.000 0.994 92 E CA -0.175 56.339 56.400 0.189 0.000 0.945 92 E CB 0.027 29.791 29.700 0.106 0.000 0.990 92 E HN 0.081 nan 8.360 nan 0.000 0.493 93 G N -0.292 108.728 108.800 0.367 0.000 2.621 93 G HA2 0.424 4.384 3.960 0.000 0.000 0.271 93 G HA3 0.424 4.384 3.960 0.000 0.000 0.271 93 G C -0.029 175.142 174.900 0.451 0.000 1.236 93 G CA -0.160 45.164 45.100 0.373 0.000 0.958 93 G HN 0.162 nan 8.290 nan 0.000 0.512 94 G N -0.894 108.029 108.800 0.204 0.000 2.384 94 G HA2 0.567 4.527 3.960 0.000 0.000 0.316 94 G HA3 0.567 4.527 3.960 0.000 0.000 0.316 94 G C -1.442 173.422 174.900 -0.060 0.000 1.160 94 G CA -0.256 44.974 45.100 0.217 0.000 0.936 94 G HN 0.368 nan 8.290 nan 0.000 0.455 95 Y N 0.197 120.510 120.300 0.021 0.000 2.576 95 Y HA 0.569 5.119 4.550 0.000 0.000 0.346 95 Y C 0.377 176.181 175.900 -0.159 0.000 1.018 95 Y CA -1.274 56.778 58.100 -0.080 0.000 1.050 95 Y CB 2.126 40.485 38.460 -0.168 0.000 1.280 95 Y HN 0.576 nan 8.280 nan 0.000 0.474 96 R N 1.716 122.175 120.500 -0.069 0.000 2.308 96 R HA 0.439 4.779 4.340 0.000 0.000 0.305 96 R C -0.258 175.910 176.300 -0.220 0.000 1.053 96 R CA -0.064 55.890 56.100 -0.243 0.000 0.957 96 R CB 0.399 30.310 30.300 -0.648 0.000 1.022 96 R HN 0.932 nan 8.270 nan 0.000 0.461 97 L N 3.366 124.494 121.223 -0.158 0.000 2.221 97 L HA 0.201 4.541 4.340 0.000 0.000 0.202 97 L C -0.046 176.741 176.870 -0.138 0.000 1.074 97 L CA 0.346 55.100 54.840 -0.142 0.000 0.795 97 L CB 0.434 42.440 42.059 -0.087 0.000 0.960 97 L HN 0.348 nan 8.230 nan 0.000 0.458 98 V N -1.022 118.812 119.914 -0.133 0.000 2.525 98 V HA 0.184 4.304 4.120 0.000 0.000 0.299 98 V C -1.015 175.040 176.094 -0.065 0.000 1.034 98 V CA -0.575 61.660 62.300 -0.108 0.000 0.863 98 V CB 1.547 33.282 31.823 -0.147 0.000 0.999 98 V HN 0.147 nan 8.190 nan 0.000 0.423 99 H N 4.396 123.368 119.070 -0.163 0.000 2.476 99 H HA 0.706 5.262 4.556 0.000 0.000 0.256 99 H C 0.749 176.043 175.328 -0.056 0.000 1.321 99 H CA 0.401 56.370 56.048 -0.131 0.000 1.056 99 H CB 0.048 29.710 29.762 -0.167 0.000 1.643 99 H HN 1.026 nan 8.280 nan 0.000 0.541 100 A N 0.457 123.206 122.820 -0.119 0.000 5.476 100 A HA -0.451 3.869 4.320 0.000 0.000 0.327 100 A C 1.988 179.528 177.584 -0.074 0.000 1.778 100 A CA 1.855 53.834 52.037 -0.096 0.000 0.721 100 A CB -1.316 17.622 19.000 -0.104 0.000 1.388 100 A HN 0.583 nan 8.150 nan 0.000 0.397 101 E N -0.592 119.547 120.200 -0.102 0.000 2.136 101 E HA -0.121 4.229 4.350 0.000 0.000 0.202 101 E C 2.077 178.568 176.600 -0.183 0.000 1.019 101 E CA 2.266 58.554 56.400 -0.187 0.000 0.819 101 E CB -0.758 28.654 29.700 -0.479 0.000 0.739 101 E HN 0.991 nan 8.360 nan 0.000 0.458 102 G N 0.085 108.791 108.800 -0.157 0.000 2.479 102 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 102 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 102 G C 0.849 175.754 174.900 0.008 0.000 1.115 102 G CA 1.017 46.097 45.100 -0.034 0.000 0.757 102 G HN 0.161 nan 8.290 nan 0.000 0.560 103 D N -0.123 120.282 120.400 0.008 0.000 2.440 103 D HA 0.217 4.857 4.640 0.000 0.000 0.216 103 D C 1.117 177.449 176.300 0.054 0.000 1.150 103 D CA -0.323 53.694 54.000 0.029 0.000 0.832 103 D CB 0.432 41.243 40.800 0.019 0.000 0.992 103 D HN 0.195 nan 8.370 nan 0.000 0.502 104 L N 0.402 121.653 121.223 0.048 0.000 3.717 104 L HA -0.233 4.107 4.340 0.000 0.000 0.411 104 L C -0.378 176.595 176.870 0.173 0.000 1.233 104 L CA 0.392 55.292 54.840 0.099 0.000 0.917 104 L CB -1.404 40.723 42.059 0.113 0.000 1.902 104 L HN 0.173 nan 8.230 nan 0.000 0.894 105 L N -0.464 120.852 121.223 0.155 0.000 2.594 105 L HA 0.388 4.728 4.340 0.000 0.000 0.245 105 L C -2.145 174.887 176.870 0.270 0.000 1.460 105 L CA -1.597 53.401 54.840 0.263 0.000 0.865 105 L CB 0.768 42.932 42.059 0.175 0.000 1.131 105 L HN -0.143 nan 8.230 nan 0.000 0.506 106 P HA -0.008 nan 4.420 nan 0.000 0.263 106 P C 1.090 178.603 177.300 0.356 0.000 1.175 106 P CA 0.968 64.232 63.100 0.274 0.000 0.761 106 P CB 0.680 32.547 31.700 0.278 0.000 0.794 107 G N 1.243 110.173 108.800 0.217 0.000 2.168 107 G HA2 -0.237 3.723 3.960 0.000 0.000 0.257 107 G HA3 -0.237 3.723 3.960 0.000 0.000 0.257 107 G C -0.356 174.542 174.900 -0.004 0.000 0.997 107 G CA 0.099 45.299 45.100 0.167 0.000 0.708 107 G HN 0.585 nan 8.290 nan 0.000 0.520 108 L N 0.199 121.313 121.223 -0.182 0.000 2.409 108 L HA 0.821 5.161 4.340 0.000 0.000 0.272 108 L C -0.583 176.103 176.870 -0.307 0.000 0.980 108 L CA -1.206 53.317 54.840 -0.529 0.000 0.826 108 L CB 2.440 43.751 42.059 -1.248 0.000 1.268 108 L HN 0.127 nan 8.230 nan 0.000 0.407 109 V N 5.452 125.215 119.914 -0.251 0.000 2.577 109 V HA 0.649 4.769 4.120 0.000 0.000 0.303 109 V C -0.962 175.046 176.094 -0.144 0.000 1.042 109 V CA -0.618 61.594 62.300 -0.147 0.000 0.872 109 V CB 2.131 33.913 31.823 -0.068 0.000 0.998 109 V HN 0.481 nan 8.190 nan 0.000 0.423 110 V N 3.771 123.608 119.914 -0.127 0.000 2.462 110 V HA 0.462 4.583 4.120 0.000 0.000 0.288 110 V C -0.947 175.098 176.094 -0.082 0.000 1.020 110 V CA -0.635 61.605 62.300 -0.100 0.000 0.857 110 V CB 1.773 33.525 31.823 -0.118 0.000 1.013 110 V HN 0.812 nan 8.190 nan 0.000 0.431 111 D N 2.519 122.879 120.400 -0.068 0.000 2.193 111 D HA 0.373 5.013 4.640 0.000 0.000 0.249 111 D C -0.898 175.304 176.300 -0.163 0.000 1.034 111 D CA -0.093 53.811 54.000 -0.161 0.000 0.902 111 D CB 2.147 42.806 40.800 -0.236 0.000 1.182 111 D HN 0.519 nan 8.370 nan 0.000 0.436 112 Y N 1.842 121.915 120.300 -0.378 0.000 2.328 112 Y HA 0.288 4.838 4.550 0.000 0.000 0.333 112 Y C -1.332 174.356 175.900 -0.353 0.000 0.958 112 Y CA -0.858 57.100 58.100 -0.235 0.000 1.167 112 Y CB 0.415 38.820 38.460 -0.092 0.000 1.151 112 Y HN 0.251 nan 8.280 nan 0.000 0.470 113 Y N 5.135 125.422 120.300 -0.022 0.000 2.806 113 Y HA 0.535 5.086 4.550 0.000 0.000 0.364 113 Y C 0.522 176.312 175.900 -0.184 0.000 1.101 113 Y CA -0.662 57.438 58.100 0.000 0.000 1.256 113 Y CB 0.284 38.749 38.460 0.009 0.000 1.363 113 Y HN 0.875 nan 8.280 nan 0.000 0.592 114 A N 0.808 123.541 122.820 -0.145 0.000 2.060 114 A HA 0.073 4.393 4.320 0.000 0.000 0.267 114 A C 1.566 178.832 177.584 -0.531 0.000 1.378 114 A CA 1.221 53.160 52.037 -0.163 0.000 0.733 114 A CB -1.629 17.394 19.000 0.039 0.000 1.188 114 A HN 1.726 nan 8.150 nan 0.000 0.311 115 G N 0.762 108.876 108.800 -1.143 0.000 2.396 115 G HA2 -0.294 3.666 3.960 0.000 0.000 0.242 115 G HA3 -0.294 3.666 3.960 0.000 0.000 0.242 115 G C 0.152 174.620 174.900 -0.721 0.000 1.069 115 G CA 0.695 45.338 45.100 -0.761 0.000 0.633 115 G HN 1.831 nan 8.290 nan 0.000 0.517 116 H N 1.827 120.701 119.070 -0.326 0.000 2.741 116 H HA 0.658 5.214 4.556 0.000 0.000 0.282 116 H C 0.824 176.107 175.328 -0.075 0.000 1.122 116 H CA 0.171 56.137 56.048 -0.137 0.000 1.293 116 H CB 0.684 30.412 29.762 -0.057 0.000 1.415 116 H HN 0.679 nan 8.280 nan 0.000 0.472 117 A N 3.112 125.950 122.820 0.030 0.000 2.332 117 A HA 0.437 4.757 4.320 0.000 0.000 0.258 117 A C 0.073 177.720 177.584 0.106 0.000 1.087 117 A CA -0.406 51.666 52.037 0.058 0.000 0.802 117 A CB 0.623 19.653 19.000 0.050 0.000 1.042 117 A HN 0.453 nan 8.150 nan 0.000 0.489 118 V N 2.747 122.721 119.914 0.101 0.000 2.462 118 V HA 0.271 4.391 4.120 0.000 0.000 0.288 118 V C -0.288 175.828 176.094 0.036 0.000 1.020 118 V CA -0.517 61.843 62.300 0.100 0.000 0.857 118 V CB 1.152 33.092 31.823 0.195 0.000 1.013 118 V HN 0.682 nan 8.190 nan 0.000 0.431 119 V N 4.164 124.080 119.914 0.002 0.000 2.686 119 V HA 0.484 4.604 4.120 0.000 0.000 0.295 119 V C 0.005 176.057 176.094 -0.069 0.000 1.057 119 V CA -0.219 62.048 62.300 -0.055 0.000 1.012 119 V CB 1.641 33.424 31.823 -0.065 0.000 1.006 119 V HN 0.945 nan 8.190 nan 0.000 0.477 120 Q N 2.180 121.908 119.800 -0.119 0.000 2.483 120 Q HA 0.602 4.942 4.340 0.000 0.000 0.245 120 Q C -0.896 175.009 176.000 -0.159 0.000 0.902 120 Q CA -0.373 55.361 55.803 -0.115 0.000 0.767 120 Q CB 1.565 30.256 28.738 -0.077 0.000 1.341 120 Q HN 0.944 nan 8.270 nan 0.000 0.453 121 A N 1.778 124.512 122.820 -0.143 0.000 2.301 121 A HA 0.555 4.875 4.320 0.000 0.000 0.298 121 A C 0.611 178.169 177.584 -0.043 0.000 1.185 121 A CA -0.037 51.933 52.037 -0.112 0.000 0.830 121 A CB 0.572 19.561 19.000 -0.017 0.000 1.112 121 A HN 0.755 nan 8.150 nan 0.000 0.508 122 T N -1.348 113.211 114.554 0.008 0.000 3.144 122 T HA 0.560 4.910 4.350 0.000 0.000 0.290 122 T C 0.189 174.930 174.700 0.069 0.000 0.966 122 T CA 0.569 62.680 62.100 0.018 0.000 0.907 122 T CB -0.027 68.839 68.868 -0.004 0.000 1.152 122 T HN 1.367 nan 8.240 nan 0.000 0.532 123 A N 0.520 123.431 122.820 0.153 0.000 2.330 123 A HA 0.653 4.974 4.320 0.000 0.000 0.313 123 A C 0.625 178.307 177.584 0.163 0.000 1.124 123 A CA -0.586 51.549 52.037 0.163 0.000 0.774 123 A CB 0.759 19.891 19.000 0.219 0.000 1.198 123 A HN 0.416 nan 8.150 nan 0.000 0.465 124 H N 2.917 122.012 119.070 0.042 0.000 2.362 124 H HA -0.270 4.286 4.556 0.000 0.000 0.294 124 H C 2.059 177.393 175.328 0.010 0.000 1.113 124 H CA 3.353 59.420 56.048 0.032 0.000 1.253 124 H CB 0.262 30.032 29.762 0.012 0.000 1.363 124 H HN 0.768 nan 8.280 nan 0.000 0.494 125 A N -0.481 122.364 122.820 0.043 0.000 2.019 125 A HA -0.177 4.143 4.320 0.000 0.000 0.219 125 A C 2.163 179.630 177.584 -0.195 0.000 1.164 125 A CA 1.374 53.341 52.037 -0.117 0.000 0.644 125 A CB -1.125 17.717 19.000 -0.264 0.000 0.805 125 A HN 0.707 nan 8.150 nan 0.000 0.449 126 W N -0.415 120.837 121.300 -0.079 0.000 2.381 126 W HA -0.077 4.583 4.660 0.000 0.000 0.301 126 W C 2.226 178.698 176.519 -0.078 0.000 1.205 126 W CA 1.046 58.343 57.345 -0.080 0.000 1.285 126 W CB -0.092 29.327 29.460 -0.069 0.000 1.133 126 W HN 0.434 nan 8.180 nan 0.000 0.521 127 E N 0.086 120.363 120.200 0.127 0.000 2.164 127 E HA -0.233 4.117 4.350 0.000 0.000 0.206 127 E C 2.200 178.827 176.600 0.044 0.000 1.032 127 E CA 2.171 58.597 56.400 0.043 0.000 0.832 127 E CB -0.869 28.766 29.700 -0.108 0.000 0.742 127 E HN 0.167 nan 8.360 nan 0.000 0.460 128 G N -1.104 107.698 108.800 0.003 0.000 2.813 128 G HA2 0.001 3.961 3.960 0.000 0.000 0.209 128 G HA3 0.001 3.961 3.960 0.000 0.000 0.209 128 G C 1.055 175.977 174.900 0.036 0.000 1.150 128 G CA 0.186 45.292 45.100 0.010 0.000 0.785 128 G HN 0.274 nan 8.290 nan 0.000 0.535 129 L N 0.328 121.602 121.223 0.085 0.000 2.728 129 L HA 0.354 4.694 4.340 0.000 0.000 0.238 129 L C 2.022 179.005 176.870 0.187 0.000 1.143 129 L CA -0.185 54.729 54.840 0.124 0.000 0.937 129 L CB 0.236 42.360 42.059 0.109 0.000 1.225 129 L HN 0.103 nan 8.230 nan 0.000 0.507 130 L N 0.444 121.761 121.223 0.156 0.000 2.187 130 L HA -0.161 4.179 4.340 0.000 0.000 0.213 130 L C -0.387 176.534 176.870 0.084 0.000 1.100 130 L CA 1.370 56.281 54.840 0.118 0.000 0.765 130 L CB -1.449 40.672 42.059 0.103 0.000 0.904 130 L HN 0.292 nan 8.230 nan 0.000 0.437 131 P HA -0.113 nan 4.420 nan 0.000 0.220 131 P C 1.385 178.719 177.300 0.057 0.000 1.152 131 P CA 0.921 64.053 63.100 0.052 0.000 0.812 131 P CB 0.154 31.877 31.700 0.039 0.000 0.792 132 Q N -0.933 118.912 119.800 0.075 0.000 2.137 132 Q HA -0.055 4.285 4.340 0.000 0.000 0.198 132 Q C 2.116 178.170 176.000 0.090 0.000 0.960 132 Q CA 0.998 56.848 55.803 0.077 0.000 0.847 132 Q CB -1.335 27.454 28.738 0.085 0.000 0.915 132 Q HN 0.029 nan 8.270 nan 0.000 0.448 133 V N 0.836 120.817 119.914 0.111 0.000 2.287 133 V HA -0.312 3.808 4.120 0.000 0.000 0.248 133 V C 2.151 178.270 176.094 0.043 0.000 1.053 133 V CA 1.926 64.270 62.300 0.073 0.000 1.027 133 V CB -1.053 30.780 31.823 0.016 0.000 0.646 133 V HN 0.452 nan 8.190 nan 0.000 0.447 134 A N -0.884 121.962 122.820 0.043 0.000 1.972 134 A HA -0.203 4.117 4.320 0.000 0.000 0.219 134 A C 2.179 179.787 177.584 0.041 0.000 1.169 134 A CA 1.579 53.638 52.037 0.038 0.000 0.635 134 A CB -0.417 18.605 19.000 0.037 0.000 0.810 134 A HN 0.500 nan 8.150 nan 0.000 0.446 135 E N -0.023 120.203 120.200 0.042 0.000 2.110 135 E HA -0.121 4.229 4.350 0.000 0.000 0.193 135 E C 2.196 178.821 176.600 0.041 0.000 0.988 135 E CA 1.262 57.684 56.400 0.036 0.000 0.804 135 E CB -0.506 29.215 29.700 0.035 0.000 0.745 135 E HN 0.577 nan 8.360 nan 0.000 0.458 136 A N 0.211 123.065 122.820 0.057 0.000 2.119 136 A HA -0.009 4.311 4.320 0.000 0.000 0.217 136 A C 2.169 179.822 177.584 0.116 0.000 1.153 136 A CA 0.494 52.577 52.037 0.076 0.000 0.692 136 A CB -0.263 18.784 19.000 0.077 0.000 0.799 136 A HN 0.171 nan 8.150 nan 0.000 0.458 137 L N -1.639 119.642 121.223 0.097 0.000 2.416 137 L HA 0.063 4.403 4.340 0.000 0.000 0.216 137 L C 2.532 179.465 176.870 0.105 0.000 1.098 137 L CA 0.475 55.395 54.840 0.134 0.000 0.840 137 L CB -0.337 41.773 42.059 0.085 0.000 0.981 137 L HN 0.422 nan 8.230 nan 0.000 0.462 138 R N 1.260 121.782 120.500 0.037 0.000 2.091 138 R HA -0.165 4.175 4.340 0.000 0.000 0.238 138 R C -0.624 175.628 176.300 -0.080 0.000 1.136 138 R CA 1.614 57.709 56.100 -0.008 0.000 0.959 138 R CB -1.048 29.243 30.300 -0.014 0.000 0.856 138 R HN 0.197 nan 8.270 nan 0.000 0.437 139 P HA -0.115 nan 4.420 nan 0.000 0.234 139 P C -0.139 176.754 177.300 -0.678 0.000 1.162 139 P CA 1.276 64.117 63.100 -0.432 0.000 0.759 139 P CB 0.027 31.407 31.700 -0.533 0.000 0.813 140 H N -3.635 115.454 119.070 0.032 0.000 3.580 140 H HA 0.170 4.726 4.556 0.000 0.000 0.245 140 H C 0.908 176.278 175.328 0.069 0.000 1.015 140 H CA 0.150 56.241 56.048 0.072 0.000 1.113 140 H CB 0.344 30.168 29.762 0.104 0.000 1.469 140 H HN -0.022 nan 8.280 nan 0.000 0.554 141 V N 0.006 119.984 119.914 0.106 0.000 3.096 141 V HA 0.321 4.441 4.120 0.000 0.000 0.319 141 V C 0.943 176.993 176.094 -0.073 0.000 1.082 141 V CA -0.551 61.738 62.300 -0.019 0.000 1.022 141 V CB 2.701 34.524 31.823 0.001 0.000 1.103 141 V HN 0.174 nan 8.190 nan 0.000 0.455 142 Q N 0.667 120.365 119.800 -0.170 0.000 2.317 142 Q HA 0.333 4.673 4.340 0.000 0.000 0.220 142 Q C 0.378 176.394 176.000 0.026 0.000 0.873 142 Q CA 0.610 56.340 55.803 -0.122 0.000 0.936 142 Q CB 0.645 29.212 28.738 -0.286 0.000 1.105 142 Q HN 1.164 nan 8.270 nan 0.000 0.520 143 S N -2.195 113.545 115.700 0.066 0.000 2.643 143 S HA 0.533 5.003 4.470 0.000 0.000 0.266 143 S C -1.364 173.298 174.600 0.103 0.000 1.130 143 S CA -0.849 57.430 58.200 0.131 0.000 0.817 143 S CB 1.693 65.033 63.200 0.233 0.000 1.107 143 S HN -0.073 nan 8.310 nan 0.000 0.471 144 V N 1.371 121.333 119.914 0.081 0.000 2.655 144 V HA 0.636 4.757 4.120 0.000 0.000 0.301 144 V C -1.304 174.824 176.094 0.057 0.000 1.082 144 V CA -0.511 61.828 62.300 0.065 0.000 0.899 144 V CB 1.410 33.262 31.823 0.049 0.000 1.014 144 V HN 0.988 nan 8.190 nan 0.000 0.429 145 L N 4.330 125.588 121.223 0.058 0.000 2.317 145 L HA 0.934 5.274 4.340 0.000 0.000 0.281 145 L C 0.334 177.234 176.870 0.051 0.000 1.024 145 L CA -0.208 54.662 54.840 0.050 0.000 0.810 145 L CB 1.644 43.727 42.059 0.040 0.000 1.240 145 L HN 0.789 nan 8.230 nan 0.000 0.427 146 A N 4.910 127.772 122.820 0.069 0.000 2.540 146 A HA 0.344 4.664 4.320 0.000 0.000 0.340 146 A C -0.028 177.574 177.584 0.029 0.000 1.424 146 A CA -0.548 51.531 52.037 0.069 0.000 0.940 146 A CB -0.298 18.801 19.000 0.165 0.000 1.149 146 A HN 0.693 nan 8.150 nan 0.000 0.505 147 K N 2.726 123.114 120.400 -0.020 0.000 2.222 147 K HA 0.131 4.451 4.320 0.000 0.000 0.243 147 K C -0.439 176.081 176.600 -0.134 0.000 1.160 147 K CA -0.248 56.007 56.287 -0.054 0.000 1.090 147 K CB -0.075 32.411 32.500 -0.024 0.000 1.694 147 K HN 0.603 nan 8.250 nan 0.000 0.361 148 N N 2.771 121.302 118.700 -0.280 0.000 2.558 148 N HA -0.027 4.713 4.740 0.000 0.000 0.281 148 N C -0.423 174.870 175.510 -0.362 0.000 1.219 148 N CA 0.075 52.881 53.050 -0.406 0.000 0.942 148 N CB 0.768 38.802 38.487 -0.755 0.000 1.241 148 N HN 0.590 nan 8.380 nan 0.000 0.511 149 D N -1.023 119.257 120.400 -0.199 0.000 2.349 149 D HA 0.033 4.674 4.640 0.000 0.000 0.214 149 D C 0.545 176.796 176.300 -0.081 0.000 1.063 149 D CA -0.274 53.652 54.000 -0.123 0.000 0.847 149 D CB -0.186 40.575 40.800 -0.066 0.000 0.933 149 D HN 0.040 nan 8.370 nan 0.000 0.513 150 A N 1.951 124.721 122.820 -0.083 0.000 2.566 150 A HA 0.010 4.330 4.320 0.000 0.000 0.245 150 A C 1.665 179.225 177.584 -0.040 0.000 1.056 150 A CA -0.084 51.922 52.037 -0.051 0.000 0.757 150 A CB -0.076 18.893 19.000 -0.051 0.000 0.979 150 A HN 0.382 nan 8.150 nan 0.000 0.508 151 R N 2.275 122.762 120.500 -0.022 0.000 2.200 151 R HA -0.161 4.179 4.340 0.000 0.000 0.234 151 R C 1.458 177.751 176.300 -0.011 0.000 1.127 151 R CA 1.860 57.953 56.100 -0.012 0.000 0.989 151 R CB -1.209 29.090 30.300 -0.001 0.000 0.869 151 R HN 0.779 nan 8.270 nan 0.000 0.459 152 T N -1.173 113.372 114.554 -0.016 0.000 2.915 152 T HA -0.021 4.329 4.350 0.000 0.000 0.269 152 T C 1.867 176.559 174.700 -0.013 0.000 1.071 152 T CA 0.633 62.724 62.100 -0.015 0.000 1.132 152 T CB -0.138 68.718 68.868 -0.021 0.000 0.878 152 T HN 0.314 nan 8.240 nan 0.000 0.479 153 R N 0.986 121.474 120.500 -0.020 0.000 2.189 153 R HA 0.023 4.363 4.340 0.000 0.000 0.223 153 R C 2.506 178.810 176.300 0.007 0.000 1.092 153 R CA 1.270 57.361 56.100 -0.014 0.000 0.989 153 R CB -0.154 30.117 30.300 -0.047 0.000 0.876 153 R HN 0.651 nan 8.270 nan 0.000 0.457 154 E N 0.570 120.772 120.200 0.003 0.000 2.106 154 E HA -0.162 4.188 4.350 0.000 0.000 0.192 154 E C 1.869 178.479 176.600 0.016 0.000 0.984 154 E CA 0.804 57.210 56.400 0.012 0.000 0.806 154 E CB -0.025 29.678 29.700 0.006 0.000 0.750 154 E HN 0.312 nan 8.360 nan 0.000 0.458 155 L N 1.149 122.379 121.223 0.012 0.000 2.191 155 L HA -0.155 4.185 4.340 0.000 0.000 0.212 155 L C 2.116 179.002 176.870 0.026 0.000 1.103 155 L CA 0.797 55.644 54.840 0.012 0.000 0.769 155 L CB -0.119 41.941 42.059 0.002 0.000 0.908 155 L HN 0.081 nan 8.230 nan 0.000 0.438 156 E N 0.032 120.258 120.200 0.043 0.000 2.481 156 E HA 0.009 4.359 4.350 0.000 0.000 0.195 156 E C 1.222 177.913 176.600 0.151 0.000 1.047 156 E CA 0.756 57.209 56.400 0.089 0.000 0.867 156 E CB 0.195 29.960 29.700 0.108 0.000 0.858 156 E HN 0.466 nan 8.360 nan 0.000 0.513 157 G N 1.488 110.348 108.800 0.101 0.000 2.248 157 G HA2 -0.256 3.704 3.960 0.000 0.000 0.263 157 G HA3 -0.256 3.704 3.960 0.000 0.000 0.263 157 G C -0.124 174.883 174.900 0.179 0.000 1.082 157 G CA 0.141 45.302 45.100 0.102 0.000 0.863 157 G HN 0.148 nan 8.290 nan 0.000 0.495 158 L N 0.631 121.924 121.223 0.117 0.000 2.354 158 L HA 0.627 4.967 4.340 0.000 0.000 0.269 158 L C -1.717 175.190 176.870 0.060 0.000 1.005 158 L CA -2.439 52.451 54.840 0.082 0.000 0.819 158 L CB 2.505 44.587 42.059 0.037 0.000 1.311 158 L HN 0.024 nan 8.230 nan 0.000 0.423 159 P HA 0.211 nan 4.420 nan 0.000 0.274 159 P C -1.234 176.110 177.300 0.074 0.000 1.231 159 P CA -0.322 62.849 63.100 0.120 0.000 0.790 159 P CB 1.043 32.862 31.700 0.198 0.000 0.951 160 L N 4.029 125.287 121.223 0.058 0.000 2.265 160 L HA 0.440 4.780 4.340 0.000 0.000 0.289 160 L C 0.081 176.985 176.870 0.056 0.000 1.033 160 L CA -0.606 54.216 54.840 -0.030 0.000 0.814 160 L CB 0.084 42.134 42.059 -0.016 0.000 1.203 160 L HN 0.549 nan 8.230 nan 0.000 0.423 161 Y N 2.205 122.506 120.300 0.000 0.000 2.905 161 Y HA 0.841 5.391 4.550 0.000 0.000 0.322 161 Y C -1.397 174.501 175.900 -0.003 0.000 1.455 161 Y CA -1.423 56.676 58.100 -0.001 0.000 1.083 161 Y CB 1.437 39.896 38.460 -0.002 0.000 1.473 161 Y HN 0.033 nan 8.280 nan 0.000 0.449 162 V N 1.903 122.039 119.914 0.371 0.000 2.823 162 V HA 0.726 4.846 4.120 0.000 0.000 0.296 162 V C -1.324 174.908 176.094 0.230 0.000 1.250 162 V CA -0.796 61.636 62.300 0.220 0.000 0.939 162 V CB 2.013 33.877 31.823 0.070 0.000 1.062 162 V HN 1.046 nan 8.190 nan 0.000 0.433 163 R N 3.759 124.381 120.500 0.202 0.000 2.833 163 R HA 0.430 4.770 4.340 0.000 0.000 0.259 163 R C -3.404 172.945 176.300 0.081 0.000 1.047 163 R CA -1.496 54.666 56.100 0.104 0.000 0.916 163 R CB 1.591 31.925 30.300 0.057 0.000 1.259 163 R HN 0.410 nan 8.270 nan 0.000 0.482 164 P HA -0.009 nan 4.420 nan 0.000 0.266 164 P C 0.116 177.437 177.300 0.036 0.000 1.186 164 P CA -0.055 63.066 63.100 0.035 0.000 0.767 164 P CB 0.734 32.445 31.700 0.018 0.000 0.820 165 L N 0.906 122.152 121.223 0.039 0.000 3.135 165 L HA 0.401 4.741 4.340 0.000 0.000 0.279 165 L C 0.198 177.086 176.870 0.030 0.000 1.200 165 L CA -0.091 54.770 54.840 0.036 0.000 1.016 165 L CB 0.401 42.487 42.059 0.046 0.000 1.391 165 L HN 0.259 nan 8.230 nan 0.000 0.588 166 L N -0.307 120.934 121.223 0.030 0.000 2.765 166 L HA 0.638 4.978 4.340 0.000 0.000 0.254 166 L C 0.223 177.113 176.870 0.033 0.000 0.939 166 L CA 0.546 55.403 54.840 0.028 0.000 0.949 166 L CB 0.992 43.069 42.059 0.030 0.000 1.521 166 L HN 0.159 nan 8.230 nan 0.000 0.434 167 G N 3.079 111.895 108.800 0.026 0.000 2.586 167 G HA2 -0.224 3.736 3.960 0.000 0.000 0.308 167 G HA3 -0.224 3.736 3.960 0.000 0.000 0.308 167 G C -0.465 174.453 174.900 0.029 0.000 1.317 167 G CA 0.489 45.607 45.100 0.030 0.000 0.922 167 G HN 0.930 nan 8.290 nan 0.000 0.551 168 E N -0.914 119.306 120.200 0.034 0.000 2.151 168 E HA 0.493 4.843 4.350 0.000 0.000 0.275 168 E C -0.450 176.153 176.600 0.004 0.000 0.936 168 E CA -0.849 55.559 56.400 0.013 0.000 0.777 168 E CB 2.191 31.894 29.700 0.005 0.000 1.108 168 E HN 0.435 nan 8.360 nan 0.000 0.401 169 V N 4.707 124.599 119.914 -0.037 0.000 2.350 169 V HA 0.252 4.373 4.120 0.000 0.000 0.276 169 V C -1.369 174.615 176.094 -0.184 0.000 1.028 169 V CA -1.634 60.592 62.300 -0.124 0.000 0.860 169 V CB 0.491 32.275 31.823 -0.065 0.000 0.990 169 V HN 0.684 nan 8.190 nan 0.000 0.453 170 P HA 0.135 nan 4.420 nan 0.000 0.278 170 P C 0.446 177.642 177.300 -0.174 0.000 1.270 170 P CA -0.086 62.875 63.100 -0.232 0.000 0.800 170 P CB 1.344 32.865 31.700 -0.298 0.000 1.142 171 E N -0.683 119.440 120.200 -0.127 0.000 2.318 171 E HA 0.040 4.390 4.350 0.000 0.000 0.193 171 E C 0.783 177.317 176.600 -0.110 0.000 0.998 171 E CA 0.585 56.926 56.400 -0.098 0.000 0.859 171 E CB 0.333 29.991 29.700 -0.070 0.000 0.812 171 E HN 0.363 nan 8.360 nan 0.000 0.492 172 R N -0.797 119.627 120.500 -0.126 0.000 2.829 172 R HA 0.575 4.915 4.340 0.000 0.000 0.267 172 R C -1.623 174.604 176.300 -0.123 0.000 1.051 172 R CA -0.686 55.340 56.100 -0.123 0.000 0.927 172 R CB 2.235 32.480 30.300 -0.092 0.000 1.292 172 R HN -0.043 nan 8.270 nan 0.000 0.445 173 V N 0.367 120.220 119.914 -0.102 0.000 3.106 173 V HA 0.233 4.353 4.120 0.000 0.000 0.280 173 V C -1.890 174.149 176.094 -0.093 0.000 1.525 173 V CA -0.647 61.616 62.300 -0.061 0.000 0.999 173 V CB 2.477 34.313 31.823 0.020 0.000 1.186 173 V HN 0.730 nan 8.190 nan 0.000 0.448 174 Q N 2.692 122.442 119.800 -0.084 0.000 2.235 174 Q HA 0.738 5.078 4.340 0.000 0.000 0.250 174 Q C -1.050 174.834 176.000 -0.194 0.000 0.909 174 Q CA -0.590 55.127 55.803 -0.144 0.000 0.910 174 Q CB 2.201 30.889 28.738 -0.084 0.000 1.223 174 Q HN 0.680 nan 8.270 nan 0.000 0.432 175 V N 2.246 121.910 119.914 -0.417 0.000 2.555 175 V HA 0.170 4.290 4.120 0.000 0.000 0.302 175 V C -0.554 175.402 176.094 -0.229 0.000 1.038 175 V CA -0.834 61.226 62.300 -0.400 0.000 0.887 175 V CB 1.803 33.172 31.823 -0.756 0.000 0.991 175 V HN 0.654 nan 8.190 nan 0.000 0.434 176 Q N 3.087 122.876 119.800 -0.019 0.000 2.441 176 Q HA 0.210 4.551 4.340 0.000 0.000 0.234 176 Q C -0.131 175.955 176.000 0.144 0.000 1.078 176 Q CA 0.345 56.188 55.803 0.066 0.000 0.907 176 Q CB 0.524 29.307 28.738 0.075 0.000 1.269 176 Q HN 0.774 nan 8.270 nan 0.000 0.502 177 E N 3.548 123.877 120.200 0.216 0.000 2.079 177 E HA 0.417 4.767 4.350 0.000 0.000 0.252 177 E C 0.400 177.135 176.600 0.225 0.000 0.992 177 E CA 0.257 56.813 56.400 0.259 0.000 0.829 177 E CB -0.350 29.599 29.700 0.414 0.000 1.158 177 E HN 0.889 nan 8.360 nan 0.000 0.435 178 G N 4.661 113.560 108.800 0.165 0.000 2.687 178 G HA2 -0.392 3.568 3.960 0.000 0.000 0.303 178 G HA3 -0.392 3.568 3.960 0.000 0.000 0.303 178 G C 0.714 175.672 174.900 0.095 0.000 1.209 178 G CA 0.312 45.499 45.100 0.145 0.000 0.968 178 G HN 0.574 nan 8.290 nan 0.000 0.549 179 R N 0.432 120.975 120.500 0.072 0.000 2.546 179 R HA 0.518 4.858 4.340 0.000 0.000 0.320 179 R C 0.302 176.582 176.300 -0.033 0.000 1.021 179 R CA 0.633 56.747 56.100 0.023 0.000 1.088 179 R CB 0.951 31.270 30.300 0.031 0.000 1.278 179 R HN 0.930 nan 8.270 nan 0.000 0.557 180 V N -3.254 116.626 119.914 -0.058 0.000 3.182 180 V HA 0.647 4.767 4.120 0.000 0.000 0.308 180 V C -0.980 175.129 176.094 0.026 0.000 1.240 180 V CA -1.398 60.853 62.300 -0.082 0.000 1.063 180 V CB 2.507 34.161 31.823 -0.281 0.000 1.076 180 V HN -0.008 nan 8.190 nan 0.000 0.446 181 R N 0.350 120.882 120.500 0.053 0.000 2.771 181 R HA 0.799 5.139 4.340 0.000 0.000 0.274 181 R C -1.764 174.630 176.300 0.158 0.000 0.987 181 R CA -0.565 55.585 56.100 0.082 0.000 0.908 181 R CB 2.358 32.663 30.300 0.008 0.000 1.213 181 R HN 0.976 nan 8.270 nan 0.000 0.468 182 Y N -1.071 119.234 120.300 0.007 0.000 2.644 182 Y HA 0.684 5.234 4.550 0.000 0.000 0.338 182 Y C -1.466 174.433 175.900 -0.003 0.000 1.119 182 Y CA -1.414 56.684 58.100 -0.002 0.000 1.060 182 Y CB 1.345 39.810 38.460 0.010 0.000 1.294 182 Y HN 0.281 nan 8.280 nan 0.000 0.472 183 L N 2.775 124.037 121.223 0.065 0.000 2.334 183 L HA 0.817 5.157 4.340 0.000 0.000 0.272 183 L C -0.734 176.130 176.870 -0.010 0.000 1.020 183 L CA -1.428 53.388 54.840 -0.040 0.000 0.812 183 L CB 2.071 44.108 42.059 -0.035 0.000 1.264 183 L HN 0.716 nan 8.230 nan 0.000 0.439 184 V N -1.590 118.258 119.914 -0.110 0.000 2.709 184 V HA 0.432 4.552 4.120 0.000 0.000 0.308 184 V C -0.951 175.033 176.094 -0.184 0.000 1.062 184 V CA -0.870 61.322 62.300 -0.179 0.000 0.901 184 V CB 1.915 33.495 31.823 -0.406 0.000 1.003 184 V HN 0.774 nan 8.190 nan 0.000 0.425 185 D N 4.832 125.133 120.400 -0.165 0.000 2.441 185 D HA 0.350 4.990 4.640 0.000 0.000 0.221 185 D C 0.093 176.307 176.300 -0.143 0.000 1.156 185 D CA -0.291 53.632 54.000 -0.127 0.000 0.896 185 D CB 1.400 42.154 40.800 -0.077 0.000 1.028 185 D HN 0.558 nan 8.370 nan 0.000 0.509 194 A N 1.658 124.408 122.820 -0.118 0.000 2.272 194 A HA 0.493 4.813 4.320 0.000 0.000 0.286 194 A C -1.677 175.840 177.584 -0.111 0.000 0.977 194 A CA -0.813 51.258 52.037 0.057 0.000 0.822 194 A CB -0.113 19.114 19.000 0.378 0.000 0.955 194 A HN 1.158 nan 8.150 nan 0.000 0.349 195 Y N 3.934 124.288 120.300 0.089 0.000 2.907 195 Y HA 0.312 4.862 4.550 0.000 0.000 0.332 195 Y C 1.450 177.331 175.900 -0.032 0.000 1.211 195 Y CA -0.287 57.820 58.100 0.012 0.000 1.387 195 Y CB 0.612 39.037 38.460 -0.059 0.000 1.396 195 Y HN 0.700 nan 8.280 nan 0.000 0.519 196 L N 0.368 121.678 121.223 0.145 0.000 2.351 196 L HA -0.254 4.086 4.340 0.000 0.000 0.220 196 L C 1.015 177.759 176.870 -0.209 0.000 1.127 196 L CA 1.259 56.120 54.840 0.034 0.000 0.786 196 L CB -0.191 41.947 42.059 0.131 0.000 0.914 196 L HN 0.588 nan 8.230 nan 0.000 0.443 197 D N -0.554 119.683 120.400 -0.271 0.000 2.144 197 D HA -0.196 4.444 4.640 0.000 0.000 0.199 197 D C 1.806 177.898 176.300 -0.346 0.000 0.984 197 D CA 0.937 54.626 54.000 -0.519 0.000 0.834 197 D CB -0.100 40.590 40.800 -0.184 0.000 0.955 197 D HN 0.312 nan 8.370 nan 0.000 0.465 198 Q N 0.153 119.818 119.800 -0.226 0.000 2.280 198 Q HA 0.113 4.453 4.340 0.000 0.000 0.202 198 Q C 1.564 177.342 176.000 -0.369 0.000 0.903 198 Q CA -0.150 55.493 55.803 -0.267 0.000 0.948 198 Q CB 0.599 29.245 28.738 -0.153 0.000 1.058 198 Q HN 0.367 nan 8.270 nan 0.000 0.493 199 R N 1.753 122.068 120.500 -0.308 0.000 2.082 199 R HA -0.166 4.174 4.340 0.000 0.000 0.234 199 R C 1.281 177.404 176.300 -0.294 0.000 1.136 199 R CA 1.691 57.617 56.100 -0.290 0.000 0.935 199 R CB 0.171 30.334 30.300 -0.229 0.000 0.842 199 R HN 0.270 nan 8.270 nan 0.000 0.430 200 E N -0.252 119.806 120.200 -0.236 0.000 2.347 200 E HA -0.090 4.261 4.350 0.000 0.000 0.196 200 E C 1.398 177.870 176.600 -0.214 0.000 1.008 200 E CA 0.429 56.726 56.400 -0.171 0.000 0.852 200 E CB 0.007 29.656 29.700 -0.086 0.000 0.783 200 E HN 0.440 nan 8.360 nan 0.000 0.505 201 N N 0.841 119.317 118.700 -0.373 0.000 2.395 201 N HA 0.003 4.743 4.740 0.000 0.000 0.175 201 N C 1.559 176.906 175.510 -0.271 0.000 1.029 201 N CA 0.422 53.143 53.050 -0.548 0.000 0.897 201 N CB 0.071 37.795 38.487 -1.271 0.000 0.991 201 N HN 0.144 nan 8.380 nan 0.000 0.441 202 R N 0.558 120.762 120.500 -0.493 0.000 2.090 202 R HA 0.143 4.483 4.340 0.000 0.000 0.228 202 R C 2.078 178.019 176.300 -0.599 0.000 1.110 202 R CA 0.541 56.197 56.100 -0.740 0.000 0.973 202 R CB -0.165 29.418 30.300 -1.195 0.000 0.869 202 R HN 0.163 nan 8.270 nan 0.000 0.440 203 L N -0.597 120.356 121.223 -0.449 0.000 2.141 203 L HA -0.183 4.157 4.340 0.000 0.000 0.209 203 L C 2.288 179.156 176.870 -0.004 0.000 1.094 203 L CA 1.034 55.752 54.840 -0.204 0.000 0.763 203 L CB -0.494 41.513 42.059 -0.086 0.000 0.908 203 L HN 0.182 nan 8.230 nan 0.000 0.437 204 Y N 0.566 120.838 120.300 -0.047 0.000 2.181 204 Y HA -0.251 4.299 4.550 0.000 0.000 0.288 204 Y C 2.589 178.615 175.900 0.210 0.000 1.146 204 Y CA 1.430 59.575 58.100 0.075 0.000 1.164 204 Y CB -0.036 38.491 38.460 0.113 0.000 0.982 204 Y HN 0.055 nan 8.280 nan 0.000 0.515 205 M N 0.423 120.219 119.600 0.326 0.000 2.539 205 M HA -0.185 4.295 4.480 0.000 0.000 0.261 205 M C 1.496 178.011 176.300 0.358 0.000 1.069 205 M CA 1.304 56.881 55.300 0.463 0.000 1.081 205 M CB -0.992 31.913 32.600 0.508 0.000 1.412 205 M HN 0.442 nan 8.290 nan 0.000 0.482 206 E N 0.302 120.605 120.200 0.172 0.000 2.347 206 E HA -0.149 4.202 4.350 0.000 0.000 0.196 206 E C 1.800 178.425 176.600 0.042 0.000 1.008 206 E CA 0.397 56.892 56.400 0.158 0.000 0.852 206 E CB -0.084 29.700 29.700 0.140 0.000 0.783 206 E HN 0.607 nan 8.360 nan 0.000 0.505 207 R N 0.266 120.670 120.500 -0.160 0.000 2.323 207 R HA 0.032 4.372 4.340 0.000 0.000 0.198 207 R C -0.062 175.986 176.300 -0.420 0.000 0.988 207 R CA 0.190 56.072 56.100 -0.362 0.000 1.041 207 R CB -0.105 29.821 30.300 -0.623 0.000 0.926 207 R HN -0.101 nan 8.270 nan 0.000 0.476 208 F N 1.530 121.519 119.950 0.065 0.000 2.399 208 F HA 0.486 5.013 4.527 0.000 0.000 0.334 208 F C 0.721 176.580 175.800 0.098 0.000 1.097 208 F CA -0.854 57.234 58.000 0.146 0.000 1.076 208 F CB 1.091 40.274 39.000 0.306 0.000 1.162 208 F HN -0.225 nan 8.300 nan 0.000 0.495 209 R N 1.192 121.723 120.500 0.051 0.000 2.854 209 R HA 0.883 5.224 4.340 0.000 0.000 0.271 209 R C -0.223 175.578 176.300 -0.832 0.000 0.996 209 R CA -1.103 54.761 56.100 -0.394 0.000 0.961 209 R CB 1.890 32.073 30.300 -0.194 0.000 1.182 209 R HN 0.891 nan 8.270 nan 0.000 0.479 210 G N 0.277 108.370 108.800 -1.178 0.000 2.337 210 G HA2 0.027 3.988 3.960 0.000 0.000 0.298 210 G HA3 0.027 3.988 3.960 0.000 0.000 0.298 210 G C -0.347 174.264 174.900 -0.482 0.000 1.335 210 G CA -0.540 44.085 45.100 -0.792 0.000 0.875 210 G HN 0.338 nan 8.290 nan 0.000 0.579 211 E N 0.160 120.361 120.200 0.001 0.000 2.022 211 E HA 0.107 4.457 4.350 0.000 0.000 0.193 211 E C 0.804 177.621 176.600 0.361 0.000 0.969 211 E CA 0.580 57.055 56.400 0.126 0.000 0.834 211 E CB -0.031 29.713 29.700 0.074 0.000 0.798 211 E HN 0.404 nan 8.360 nan 0.000 0.467 212 R N 0.559 121.264 120.500 0.342 0.000 2.368 212 R HA 0.628 4.968 4.340 0.000 0.000 0.302 212 R C -0.500 176.027 176.300 0.379 0.000 1.002 212 R CA -0.311 55.979 56.100 0.317 0.000 0.929 212 R CB 1.682 32.019 30.300 0.062 0.000 1.073 212 R HN 0.089 nan 8.270 nan 0.000 0.464 213 A N 3.162 126.085 122.820 0.172 0.000 2.393 213 A HA 0.500 4.820 4.320 0.000 0.000 0.306 213 A C -1.346 176.207 177.584 -0.052 0.000 1.050 213 A CA -0.690 51.226 52.037 -0.202 0.000 0.724 213 A CB 1.427 19.902 19.000 -0.875 0.000 1.248 213 A HN 0.530 nan 8.150 nan 0.000 0.424 214 L N 2.213 123.288 121.223 -0.246 0.000 2.324 214 L HA 0.508 4.848 4.340 0.000 0.000 0.274 214 L C -0.811 175.888 176.870 -0.286 0.000 1.012 214 L CA -0.218 54.397 54.840 -0.375 0.000 0.859 214 L CB 1.203 42.645 42.059 -1.029 0.000 1.224 214 L HN 0.654 nan 8.230 nan 0.000 0.429 215 D N 4.011 124.315 120.400 -0.159 0.000 2.422 215 D HA 0.247 4.887 4.640 0.000 0.000 0.227 215 D C -0.496 175.757 176.300 -0.078 0.000 1.190 215 D CA -0.026 53.918 54.000 -0.094 0.000 0.905 215 D CB 0.633 41.443 40.800 0.017 0.000 1.034 215 D HN 0.281 nan 8.370 nan 0.000 0.507 216 V N 4.424 124.284 119.914 -0.090 0.000 2.686 216 V HA 0.278 4.398 4.120 0.000 0.000 0.295 216 V C 0.488 176.657 176.094 0.125 0.000 1.057 216 V CA -0.627 61.623 62.300 -0.083 0.000 1.012 216 V CB 0.231 31.997 31.823 -0.094 0.000 1.006 216 V HN 0.639 nan 8.190 nan 0.000 0.477 217 F N 2.226 122.121 119.950 -0.091 0.000 2.983 217 F HA -0.226 4.301 4.527 0.000 0.000 0.288 217 F C 1.682 177.490 175.800 0.014 0.000 0.980 217 F CA 0.806 58.769 58.000 -0.062 0.000 0.965 217 F CB -1.720 37.204 39.000 -0.127 0.000 0.967 217 F HN 0.672 nan 8.300 nan 0.000 0.800 218 S N -1.485 114.314 115.700 0.165 0.000 2.501 218 S HA 0.111 4.581 4.470 0.000 0.000 0.220 218 S C 1.085 175.866 174.600 0.302 0.000 0.997 218 S CA 0.646 58.975 58.200 0.215 0.000 0.919 218 S CB 0.096 63.381 63.200 0.141 0.000 0.778 218 S HN 0.822 nan 8.310 nan 0.000 0.523 219 Y N 1.746 122.108 120.300 0.104 0.000 2.877 219 Y HA -0.490 4.060 4.550 0.000 0.000 0.467 219 Y C 1.488 177.440 175.900 0.086 0.000 1.185 219 Y CA 0.926 59.097 58.100 0.118 0.000 2.565 219 Y CB -1.615 36.966 38.460 0.202 0.000 1.217 219 Y HN 0.364 nan 8.280 nan 0.000 0.629 220 A N 1.309 123.960 122.820 -0.281 0.000 2.276 220 A HA 0.454 4.774 4.320 0.000 0.000 0.212 220 A C 1.697 179.249 177.584 -0.053 0.000 1.230 220 A CA 1.194 53.060 52.037 -0.285 0.000 0.844 220 A CB -1.499 17.281 19.000 -0.366 0.000 0.860 220 A HN 2.191 nan 8.150 nan 0.000 0.486 221 G N -1.569 107.258 108.800 0.044 0.000 2.198 221 G HA2 -0.167 3.793 3.960 0.000 0.000 0.257 221 G HA3 -0.167 3.793 3.960 0.000 0.000 0.257 221 G C 1.146 176.088 174.900 0.070 0.000 1.042 221 G CA 0.527 45.670 45.100 0.073 0.000 0.791 221 G HN 1.218 nan 8.290 nan 0.000 0.502 222 G N -0.236 108.590 108.800 0.042 0.000 2.469 222 G HA2 -0.064 3.896 3.960 0.000 0.000 0.219 222 G HA3 -0.064 3.896 3.960 0.000 0.000 0.219 222 G C 1.432 176.330 174.900 -0.003 0.000 1.150 222 G CA 1.605 46.661 45.100 -0.073 0.000 0.763 222 G HN 0.487 nan 8.290 nan 0.000 0.561 223 F N 1.555 121.572 119.950 0.110 0.000 2.163 223 F HA 0.179 4.706 4.527 0.000 0.000 0.297 223 F C 3.014 178.891 175.800 0.128 0.000 1.094 223 F CA 0.759 58.829 58.000 0.117 0.000 1.290 223 F CB -0.433 38.606 39.000 0.065 0.000 1.017 223 F HN 0.235 nan 8.300 nan 0.000 0.483 224 A N 0.425 123.392 122.820 0.244 0.000 1.908 224 A HA -0.172 4.148 4.320 0.000 0.000 0.218 224 A C 2.244 179.901 177.584 0.122 0.000 1.181 224 A CA 1.640 53.765 52.037 0.147 0.000 0.627 224 A CB -1.179 17.879 19.000 0.097 0.000 0.818 224 A HN 0.392 nan 8.150 nan 0.000 0.445 225 L N -1.383 119.889 121.223 0.083 0.000 2.042 225 L HA -0.220 4.120 4.340 0.000 0.000 0.210 225 L C 2.619 179.467 176.870 -0.037 0.000 1.076 225 L CA 1.501 56.336 54.840 -0.008 0.000 0.749 225 L CB -0.975 41.027 42.059 -0.095 0.000 0.893 225 L HN 0.503 nan 8.230 nan 0.000 0.432 226 H N -0.177 118.936 119.070 0.071 0.000 2.395 226 H HA -0.028 4.529 4.556 0.000 0.000 0.299 226 H C 2.418 177.838 175.328 0.154 0.000 1.070 226 H CA 1.185 57.289 56.048 0.094 0.000 1.356 226 H CB 0.162 29.968 29.762 0.073 0.000 1.401 226 H HN 0.329 nan 8.280 nan 0.000 0.524 227 L N 0.340 121.736 121.223 0.288 0.000 2.156 227 L HA -0.043 4.297 4.340 0.000 0.000 0.208 227 L C 2.831 179.874 176.870 0.289 0.000 1.095 227 L CA 0.638 55.644 54.840 0.276 0.000 0.770 227 L CB -0.324 41.801 42.059 0.110 0.000 0.914 227 L HN 0.177 nan 8.230 nan 0.000 0.439 228 A N 0.165 123.101 122.820 0.192 0.000 2.024 228 A HA -0.157 4.164 4.320 0.000 0.000 0.220 228 A C 2.161 179.842 177.584 0.161 0.000 1.164 228 A CA 1.259 53.396 52.037 0.167 0.000 0.643 228 A CB -0.655 18.406 19.000 0.102 0.000 0.806 228 A HN 0.419 nan 8.150 nan 0.000 0.451 229 L N -1.655 119.659 121.223 0.152 0.000 2.362 229 L HA -0.018 4.322 4.340 0.000 0.000 0.219 229 L C 2.055 178.999 176.870 0.123 0.000 1.134 229 L CA 0.935 55.844 54.840 0.116 0.000 0.807 229 L CB -0.273 41.844 42.059 0.097 0.000 0.927 229 L HN 0.514 nan 8.230 nan 0.000 0.447 230 G N -1.809 107.109 108.800 0.196 0.000 3.443 230 G HA2 0.214 4.174 3.960 0.000 0.000 0.252 230 G HA3 0.214 4.174 3.960 0.000 0.000 0.252 230 G C -0.191 174.705 174.900 -0.007 0.000 1.015 230 G CA -0.155 45.010 45.100 0.108 0.000 0.891 230 G HN 0.006 nan 8.290 nan 0.000 0.510 231 F N -0.052 119.951 119.950 0.088 0.000 2.520 231 F HA 0.607 5.134 4.527 0.000 0.000 0.322 231 F C 1.170 177.011 175.800 0.068 0.000 1.103 231 F CA -1.245 56.806 58.000 0.086 0.000 0.926 231 F CB 2.386 41.449 39.000 0.106 0.000 1.154 231 F HN -0.108 nan 8.300 nan 0.000 0.453 232 R N 1.704 122.310 120.500 0.177 0.000 2.122 232 R HA -0.159 4.181 4.340 0.000 0.000 0.236 232 R C 0.176 176.567 176.300 0.150 0.000 1.129 232 R CA 1.944 58.117 56.100 0.122 0.000 0.925 232 R CB -0.180 30.171 30.300 0.085 0.000 0.850 232 R HN 0.735 nan 8.270 nan 0.000 0.431 233 E N -0.929 119.385 120.200 0.190 0.000 2.256 233 E HA 0.479 4.830 4.350 0.000 0.000 0.267 233 E C -1.530 175.177 176.600 0.179 0.000 0.892 233 E CA -0.949 55.543 56.400 0.154 0.000 0.775 233 E CB 1.875 31.643 29.700 0.113 0.000 1.207 233 E HN 0.001 nan 8.360 nan 0.000 0.420 234 V N 3.097 123.087 119.914 0.127 0.000 2.760 234 V HA 0.342 4.462 4.120 0.000 0.000 0.309 234 V C -0.747 175.393 176.094 0.075 0.000 1.077 234 V CA -0.831 61.520 62.300 0.085 0.000 0.910 234 V CB 2.004 33.871 31.823 0.074 0.000 1.008 234 V HN 0.580 nan 8.190 nan 0.000 0.424 235 V N 3.522 123.472 119.914 0.060 0.000 2.313 235 V HA 0.509 4.629 4.120 0.000 0.000 0.262 235 V C 0.648 176.743 176.094 0.002 0.000 1.011 235 V CA -0.617 61.712 62.300 0.049 0.000 0.858 235 V CB 1.136 33.018 31.823 0.098 0.000 1.104 235 V HN 0.997 nan 8.190 nan 0.000 0.456 236 A N 3.565 126.391 122.820 0.010 0.000 2.548 236 A HA 0.499 4.819 4.320 0.000 0.000 0.247 236 A C -0.054 177.517 177.584 -0.022 0.000 1.067 236 A CA 0.410 52.449 52.037 0.004 0.000 0.757 236 A CB 0.250 19.266 19.000 0.027 0.000 0.996 236 A HN 0.591 nan 8.150 nan 0.000 0.504 237 V N 2.953 122.834 119.914 -0.054 0.000 2.769 237 V HA 0.717 4.837 4.120 0.000 0.000 0.312 237 V C -0.232 175.796 176.094 -0.110 0.000 1.061 237 V CA -0.288 61.953 62.300 -0.099 0.000 0.931 237 V CB 2.098 33.818 31.823 -0.171 0.000 1.010 237 V HN 1.158 nan 8.190 nan 0.000 0.433 238 D N 0.959 121.294 120.400 -0.109 0.000 2.725 238 D HA 0.383 5.023 4.640 0.000 0.000 0.292 238 D C 0.437 176.698 176.300 -0.066 0.000 1.288 238 D CA -0.238 53.713 54.000 -0.081 0.000 0.784 238 D CB 1.809 42.625 40.800 0.026 0.000 1.308 238 D HN 0.301 nan 8.370 nan 0.000 0.429 239 S N -0.810 114.879 115.700 -0.019 0.000 2.384 239 S HA 0.111 4.581 4.470 0.000 0.000 0.217 239 S C 0.633 175.252 174.600 0.032 0.000 1.041 239 S CA 0.032 58.235 58.200 0.005 0.000 0.948 239 S CB 0.071 63.292 63.200 0.036 0.000 0.872 239 S HN 0.385 nan 8.310 nan 0.000 0.512 240 S N 1.849 117.589 115.700 0.066 0.000 2.466 240 S HA 0.374 4.844 4.470 0.000 0.000 0.286 240 S C 1.086 175.712 174.600 0.044 0.000 1.221 240 S CA -0.044 58.198 58.200 0.070 0.000 1.091 240 S CB 0.669 63.939 63.200 0.116 0.000 0.956 240 S HN 0.419 nan 8.310 nan 0.000 0.501 241 A N 4.329 127.164 122.820 0.025 0.000 2.024 241 A HA -0.112 4.208 4.320 0.000 0.000 0.220 241 A C 1.947 179.531 177.584 0.000 0.000 1.164 241 A CA 1.773 53.815 52.037 0.009 0.000 0.643 241 A CB -0.557 18.447 19.000 0.007 0.000 0.806 241 A HN 0.917 nan 8.150 nan 0.000 0.451 242 E N -0.237 119.969 120.200 0.009 0.000 2.150 242 E HA -0.058 4.292 4.350 0.000 0.000 0.193 242 E C 2.050 178.626 176.600 -0.040 0.000 0.985 242 E CA 0.926 57.322 56.400 -0.005 0.000 0.814 242 E CB -0.225 29.484 29.700 0.014 0.000 0.752 242 E HN 0.582 nan 8.360 nan 0.000 0.466 243 A N 0.524 123.327 122.820 -0.028 0.000 1.841 243 A HA -0.138 4.182 4.320 0.000 0.000 0.214 243 A C 2.044 179.551 177.584 -0.129 0.000 1.195 243 A CA 1.223 53.184 52.037 -0.126 0.000 0.611 243 A CB -0.732 18.287 19.000 0.033 0.000 0.835 243 A HN 0.258 nan 8.150 nan 0.000 0.443 244 L N -0.132 121.060 121.223 -0.051 0.000 2.129 244 L HA -0.184 4.156 4.340 0.000 0.000 0.212 244 L C 2.553 179.395 176.870 -0.047 0.000 1.087 244 L CA 2.083 56.899 54.840 -0.040 0.000 0.757 244 L CB -0.666 41.382 42.059 -0.018 0.000 0.896 244 L HN 0.499 nan 8.230 nan 0.000 0.434 245 R N 0.024 120.494 120.500 -0.049 0.000 2.073 245 R HA -0.174 4.167 4.340 0.000 0.000 0.234 245 R C 2.456 178.722 176.300 -0.056 0.000 1.134 245 R CA 1.343 57.418 56.100 -0.042 0.000 0.952 245 R CB -0.133 30.146 30.300 -0.035 0.000 0.850 245 R HN 0.102 nan 8.270 nan 0.000 0.433 246 R N 0.021 120.466 120.500 -0.092 0.000 2.159 246 R HA -0.068 4.272 4.340 0.000 0.000 0.237 246 R C 2.029 178.280 176.300 -0.083 0.000 1.131 246 R CA 1.469 57.505 56.100 -0.106 0.000 0.982 246 R CB -0.259 29.924 30.300 -0.194 0.000 0.868 246 R HN 0.410 nan 8.270 nan 0.000 0.453 247 A N 0.616 123.387 122.820 -0.082 0.000 1.855 247 A HA -0.162 4.158 4.320 0.000 0.000 0.215 247 A C 1.846 179.419 177.584 -0.019 0.000 1.191 247 A CA 1.475 53.485 52.037 -0.045 0.000 0.613 247 A CB -0.418 18.561 19.000 -0.035 0.000 0.829 247 A HN 0.393 nan 8.150 nan 0.000 0.442 248 E N -0.475 119.713 120.200 -0.019 0.000 2.118 248 E HA -0.245 4.105 4.350 0.000 0.000 0.195 248 E C 2.014 178.610 176.600 -0.007 0.000 0.992 248 E CA 1.323 57.719 56.400 -0.008 0.000 0.804 248 E CB -0.166 29.529 29.700 -0.009 0.000 0.741 248 E HN 0.809 nan 8.360 nan 0.000 0.458 249 E N 0.798 120.989 120.200 -0.015 0.000 2.072 249 E HA -0.174 4.176 4.350 0.000 0.000 0.191 249 E C 1.898 178.495 176.600 -0.004 0.000 0.985 249 E CA 0.831 57.223 56.400 -0.013 0.000 0.801 249 E CB 0.140 29.826 29.700 -0.023 0.000 0.750 249 E HN 0.138 nan 8.360 nan 0.000 0.452 250 N N 0.159 118.859 118.700 0.000 0.000 2.309 250 N HA -0.103 4.637 4.740 0.000 0.000 0.182 250 N C 1.525 177.045 175.510 0.016 0.000 1.018 250 N CA 0.961 54.024 53.050 0.020 0.000 0.876 250 N CB -0.089 38.423 38.487 0.041 0.000 0.972 250 N HN 0.202 nan 8.380 nan 0.000 0.434 251 A N 2.439 125.265 122.820 0.009 0.000 1.832 251 A HA -0.184 4.136 4.320 0.000 0.000 0.214 251 A C 2.218 179.807 177.584 0.010 0.000 1.200 251 A CA 1.670 53.713 52.037 0.011 0.000 0.610 251 A CB -0.632 18.375 19.000 0.012 0.000 0.842 251 A HN 0.453 nan 8.150 nan 0.000 0.444 252 R N -0.334 120.169 120.500 0.007 0.000 2.105 252 R HA -0.102 4.238 4.340 0.000 0.000 0.239 252 R C 1.859 178.161 176.300 0.005 0.000 1.135 252 R CA 1.729 57.832 56.100 0.006 0.000 0.967 252 R CB -0.952 29.350 30.300 0.003 0.000 0.861 252 R HN 0.392 nan 8.270 nan 0.000 0.442 253 L N 1.675 122.900 121.223 0.004 0.000 2.349 253 L HA -0.089 4.251 4.340 0.000 0.000 0.220 253 L C 1.016 177.888 176.870 0.004 0.000 1.130 253 L CA 1.683 56.524 54.840 0.003 0.000 0.791 253 L CB -0.387 41.674 42.059 0.003 0.000 0.918 253 L HN 0.285 nan 8.230 nan 0.000 0.444 254 N N -0.479 118.224 118.700 0.005 0.000 2.322 254 N HA 0.146 4.886 4.740 0.000 0.000 0.181 254 N C 1.096 176.609 175.510 0.005 0.000 1.088 254 N CA 0.859 53.910 53.050 0.003 0.000 0.885 254 N CB 0.625 39.111 38.487 -0.003 0.000 1.013 254 N HN 0.421 nan 8.380 nan 0.000 0.472 255 G N 1.383 110.188 108.800 0.008 0.000 2.165 255 G HA2 -0.211 3.749 3.960 0.000 0.000 0.226 255 G HA3 -0.211 3.749 3.960 0.000 0.000 0.226 255 G C -0.368 174.541 174.900 0.014 0.000 1.035 255 G CA -0.271 44.835 45.100 0.010 0.000 0.744 255 G HN 0.170 nan 8.290 nan 0.000 0.501 256 L N 0.330 121.563 121.223 0.016 0.000 2.272 256 L HA 0.643 4.983 4.340 0.000 0.000 0.289 256 L C 1.527 178.412 176.870 0.025 0.000 1.032 256 L CA 0.003 54.858 54.840 0.024 0.000 0.810 256 L CB 1.564 43.639 42.059 0.026 0.000 1.205 256 L HN 0.163 nan 8.230 nan 0.000 0.422 257 G N 1.566 110.383 108.800 0.028 0.000 2.709 257 G HA2 -0.124 3.836 3.960 0.000 0.000 0.208 257 G HA3 -0.124 3.836 3.960 0.000 0.000 0.208 257 G C 0.820 175.741 174.900 0.035 0.000 1.129 257 G CA -0.172 44.944 45.100 0.027 0.000 0.793 257 G HN 0.701 nan 8.290 nan 0.000 0.524 258 N N 1.234 119.961 118.700 0.045 0.000 2.683 258 N HA 0.087 4.827 4.740 0.000 0.000 0.256 258 N C -0.515 175.034 175.510 0.066 0.000 1.270 258 N CA 0.028 53.113 53.050 0.059 0.000 0.954 258 N CB 0.589 39.121 38.487 0.075 0.000 1.289 258 N HN 0.026 nan 8.380 nan 0.000 0.508 259 V N 1.268 121.213 119.914 0.051 0.000 2.462 259 V HA 0.190 4.310 4.120 0.000 0.000 0.257 259 V C 0.107 176.223 176.094 0.038 0.000 0.944 259 V CA -0.917 61.413 62.300 0.049 0.000 0.903 259 V CB -0.034 31.815 31.823 0.043 0.000 1.128 259 V HN 0.433 nan 8.190 nan 0.000 0.486 260 R N 1.810 122.334 120.500 0.041 0.000 2.438 260 R HA 0.673 5.013 4.340 0.000 0.000 0.287 260 R C 0.005 176.321 176.300 0.026 0.000 1.077 260 R CA -0.441 55.678 56.100 0.031 0.000 1.034 260 R CB 1.304 31.625 30.300 0.034 0.000 0.993 260 R HN 0.365 nan 8.270 nan 0.000 0.459 261 V N 1.037 120.960 119.914 0.015 0.000 3.369 261 V HA 0.672 4.792 4.120 0.000 0.000 0.309 261 V C -0.439 175.656 176.094 0.003 0.000 1.069 261 V CA -1.084 61.220 62.300 0.006 0.000 1.042 261 V CB 1.310 33.133 31.823 -0.001 0.000 1.192 261 V HN 0.746 nan 8.190 nan 0.000 0.447 262 L N 0.944 122.162 121.223 -0.009 0.000 2.845 262 L HA 0.467 4.808 4.340 0.000 0.000 0.253 262 L C -0.603 176.248 176.870 -0.031 0.000 0.959 262 L CA -0.237 54.594 54.840 -0.015 0.000 1.001 262 L CB 1.138 43.190 42.059 -0.011 0.000 1.374 262 L HN 1.039 nan 8.230 nan 0.000 0.469 263 E N 3.567 123.752 120.200 -0.023 0.000 2.360 263 E HA 0.682 5.032 4.350 0.000 0.000 0.269 263 E C -0.452 176.126 176.600 -0.036 0.000 1.022 263 E CA 0.568 56.951 56.400 -0.028 0.000 0.887 263 E CB 0.881 30.573 29.700 -0.013 0.000 0.990 263 E HN 0.940 nan 8.360 nan 0.000 0.426 264 A N 3.838 126.626 122.820 -0.053 0.000 2.437 264 A HA 0.156 4.476 4.320 0.000 0.000 0.296 264 A C -1.527 176.004 177.584 -0.089 0.000 0.974 264 A CA -0.705 51.298 52.037 -0.057 0.000 0.592 264 A CB 0.400 19.364 19.000 -0.060 0.000 1.405 264 A HN 0.658 nan 8.150 nan 0.000 0.478 265 N N 0.516 119.176 118.700 -0.066 0.000 2.462 265 N HA 0.521 5.261 4.740 0.000 0.000 0.242 265 N C 1.072 176.497 175.510 -0.142 0.000 1.010 265 N CA 0.516 53.527 53.050 -0.065 0.000 0.939 265 N CB 1.429 39.938 38.487 0.035 0.000 1.127 265 N HN 1.301 nan 8.380 nan 0.000 0.509 266 A N 3.695 126.298 122.820 -0.363 0.000 1.971 266 A HA -0.216 4.104 4.320 0.000 0.000 0.222 266 A C 1.447 178.811 177.584 -0.367 0.000 1.182 266 A CA 1.481 53.207 52.037 -0.518 0.000 0.649 266 A CB -0.948 17.417 19.000 -1.059 0.000 0.818 266 A HN 0.725 nan 8.150 nan 0.000 0.458 267 F N 0.214 120.126 119.950 -0.062 0.000 2.293 267 F HA -0.094 4.433 4.527 0.000 0.000 0.300 267 F C 1.902 177.681 175.800 -0.036 0.000 1.086 267 F CA 1.488 59.471 58.000 -0.029 0.000 1.375 267 F CB -0.234 38.748 39.000 -0.030 0.000 1.045 267 F HN 0.232 nan 8.300 nan 0.000 0.516 268 D N -0.597 119.865 120.400 0.104 0.000 2.259 268 D HA -0.031 4.609 4.640 0.000 0.000 0.216 268 D C 2.221 178.527 176.300 0.011 0.000 0.961 268 D CA 0.437 54.469 54.000 0.054 0.000 0.878 268 D CB -0.730 40.094 40.800 0.039 0.000 1.009 268 D HN 0.154 nan 8.370 nan 0.000 0.490 269 L N 0.654 121.860 121.223 -0.028 0.000 2.079 269 L HA -0.100 4.240 4.340 0.000 0.000 0.210 269 L C 1.956 178.804 176.870 -0.036 0.000 1.081 269 L CA 1.374 56.188 54.840 -0.043 0.000 0.752 269 L CB -0.273 41.732 42.059 -0.091 0.000 0.896 269 L HN -0.012 nan 8.230 nan 0.000 0.433 270 L N -0.536 120.654 121.223 -0.054 0.000 2.007 270 L HA -0.145 4.195 4.340 0.000 0.000 0.205 270 L C 2.824 179.697 176.870 0.004 0.000 1.073 270 L CA 1.551 56.367 54.840 -0.041 0.000 0.744 270 L CB -0.659 41.360 42.059 -0.067 0.000 0.898 270 L HN 0.323 nan 8.230 nan 0.000 0.435 271 R N 0.042 120.554 120.500 0.020 0.000 2.170 271 R HA -0.209 4.131 4.340 0.000 0.000 0.242 271 R C 2.239 178.554 176.300 0.023 0.000 1.145 271 R CA 1.288 57.404 56.100 0.026 0.000 0.984 271 R CB -0.524 29.798 30.300 0.036 0.000 0.869 271 R HN 0.315 nan 8.270 nan 0.000 0.455 272 R N 1.145 121.658 120.500 0.022 0.000 2.057 272 R HA 0.052 4.392 4.340 0.000 0.000 0.229 272 R C 2.370 178.689 176.300 0.033 0.000 1.136 272 R CA 1.194 57.308 56.100 0.023 0.000 0.952 272 R CB -0.234 30.077 30.300 0.018 0.000 0.848 272 R HN 0.248 nan 8.270 nan 0.000 0.430 273 L N 0.827 122.078 121.223 0.047 0.000 2.261 273 L HA -0.185 4.155 4.340 0.000 0.000 0.216 273 L C 2.492 179.411 176.870 0.082 0.000 1.114 273 L CA 1.209 56.099 54.840 0.084 0.000 0.777 273 L CB -0.414 41.733 42.059 0.147 0.000 0.910 273 L HN 0.413 nan 8.230 nan 0.000 0.440 274 E N 1.119 121.354 120.200 0.059 0.000 2.152 274 E HA -0.216 4.135 4.350 0.000 0.000 0.192 274 E C 2.120 178.739 176.600 0.032 0.000 0.983 274 E CA 1.060 57.489 56.400 0.048 0.000 0.818 274 E CB 0.220 29.939 29.700 0.032 0.000 0.758 274 E HN 0.596 nan 8.360 nan 0.000 0.467 275 K N 0.250 120.665 120.400 0.025 0.000 2.076 275 K HA -0.072 4.248 4.320 0.000 0.000 0.204 275 K C 1.556 178.165 176.600 0.015 0.000 1.051 275 K CA 1.176 57.473 56.287 0.017 0.000 0.949 275 K CB -0.176 32.332 32.500 0.013 0.000 0.726 275 K HN -0.015 nan 8.250 nan 0.000 0.443 276 E N 0.498 120.710 120.200 0.019 0.000 2.516 276 E HA -0.014 4.336 4.350 0.000 0.000 0.199 276 E C 0.568 177.172 176.600 0.007 0.000 1.069 276 E CA 0.412 56.820 56.400 0.013 0.000 0.876 276 E CB -0.050 29.660 29.700 0.016 0.000 0.843 276 E HN 0.683 nan 8.360 nan 0.000 0.530 277 G N 1.514 110.321 108.800 0.012 0.000 2.143 277 G HA2 -0.258 3.702 3.960 0.000 0.000 0.249 277 G HA3 -0.258 3.702 3.960 0.000 0.000 0.249 277 G C -0.073 174.821 174.900 -0.009 0.000 0.981 277 G CA -0.136 44.967 45.100 0.004 0.000 0.665 277 G HN 0.162 nan 8.290 nan 0.000 0.528 278 E N 0.639 120.841 120.200 0.004 0.000 2.414 278 E HA 0.321 4.671 4.350 0.000 0.000 0.263 278 E C 0.762 177.352 176.600 -0.016 0.000 1.000 278 E CA 0.440 56.812 56.400 -0.046 0.000 0.914 278 E CB 0.517 30.258 29.700 0.068 0.000 0.948 278 E HN 0.416 nan 8.360 nan 0.000 0.444 279 R N 2.683 123.064 120.500 -0.197 0.000 2.564 279 R HA 0.413 4.753 4.340 0.000 0.000 0.284 279 R C -0.666 175.495 176.300 -0.231 0.000 1.031 279 R CA -0.612 55.459 56.100 -0.047 0.000 0.904 279 R CB 0.957 31.245 30.300 -0.020 0.000 1.199 279 R HN 0.282 nan 8.270 nan 0.000 0.443 280 F N 0.154 120.116 119.950 0.020 0.000 2.585 280 F HA 0.388 4.915 4.527 0.000 0.000 0.350 280 F C 1.542 177.379 175.800 0.062 0.000 1.074 280 F CA -0.791 57.230 58.000 0.035 0.000 1.032 280 F CB 1.052 40.051 39.000 -0.002 0.000 1.330 280 F HN 0.374 nan 8.300 nan 0.000 0.495 281 D N -0.020 120.582 120.400 0.337 0.000 2.388 281 D HA 0.173 4.813 4.640 0.000 0.000 0.208 281 D C -0.371 176.081 176.300 0.252 0.000 1.035 281 D CA 0.784 54.968 54.000 0.308 0.000 0.875 281 D CB 1.514 42.578 40.800 0.440 0.000 0.984 281 D HN 0.195 nan 8.370 nan 0.000 0.508 282 L N 0.887 122.185 121.223 0.125 0.000 2.549 282 L HA 0.338 4.678 4.340 0.000 0.000 0.259 282 L C -2.036 174.719 176.870 -0.193 0.000 0.934 282 L CA -0.519 54.265 54.840 -0.093 0.000 0.865 282 L CB 2.402 44.309 42.059 -0.253 0.000 1.352 282 L HN -0.368 nan 8.230 nan 0.000 0.410 283 V N 4.674 124.466 119.914 -0.204 0.000 2.656 283 V HA 0.602 4.722 4.120 0.000 0.000 0.307 283 V C -0.613 175.334 176.094 -0.244 0.000 1.051 283 V CA -0.625 61.523 62.300 -0.254 0.000 0.893 283 V CB 2.128 33.814 31.823 -0.230 0.000 0.999 283 V HN 0.482 nan 8.190 nan 0.000 0.426 284 V N 5.732 125.491 119.914 -0.257 0.000 2.495 284 V HA 0.557 4.677 4.120 0.000 0.000 0.298 284 V C -0.492 175.472 176.094 -0.217 0.000 1.031 284 V CA -0.496 61.623 62.300 -0.303 0.000 0.871 284 V CB 1.839 33.400 31.823 -0.438 0.000 0.988 284 V HN 0.635 nan 8.190 nan 0.000 0.432 285 L N 3.987 125.091 121.223 -0.198 0.000 2.349 285 L HA 0.622 4.962 4.340 0.000 0.000 0.278 285 L C -0.915 175.854 176.870 -0.168 0.000 0.996 285 L CA -0.290 54.494 54.840 -0.094 0.000 0.825 285 L CB 1.978 43.996 42.059 -0.068 0.000 1.243 285 L HN 0.619 nan 8.230 nan 0.000 0.412 286 D N 4.165 124.459 120.400 -0.177 0.000 2.849 286 D HA 0.227 4.867 4.640 0.000 0.000 0.314 286 D C -2.427 173.625 176.300 -0.413 0.000 1.210 286 D CA -1.254 52.622 54.000 -0.207 0.000 0.756 286 D CB 1.180 41.948 40.800 -0.052 0.000 1.222 286 D HN 0.124 nan 8.370 nan 0.000 0.521 287 P HA 0.295 nan 4.420 nan 0.000 0.274 287 P C -2.545 174.265 177.300 -0.817 0.000 1.260 287 P CA -0.878 61.380 63.100 -1.403 0.000 0.793 287 P CB 0.494 30.975 31.700 -2.031 0.000 1.048 288 P HA 0.171 nan 4.420 nan 0.000 0.284 288 P C 0.641 177.603 177.300 -0.563 0.000 1.287 288 P CA -0.360 62.435 63.100 -0.508 0.000 0.824 288 P CB 0.580 32.111 31.700 -0.282 0.000 1.180 289 A N 0.682 123.384 122.820 -0.197 0.000 1.923 289 A HA -0.257 4.063 4.320 0.000 0.000 0.222 289 A C 1.399 179.085 177.584 0.170 0.000 1.258 289 A CA 2.636 54.687 52.037 0.022 0.000 0.670 289 A CB -2.066 17.006 19.000 0.122 0.000 0.834 289 A HN 0.720 nan 8.150 nan 0.000 0.470 290 F N -4.154 115.839 119.950 0.072 0.000 2.825 290 F HA -0.266 4.261 4.527 0.000 0.000 0.358 290 F C 0.422 176.290 175.800 0.114 0.000 0.639 290 F CA 0.121 58.153 58.000 0.053 0.000 1.153 290 F CB -1.459 37.516 39.000 -0.042 0.000 1.610 290 F HN 0.801 nan 8.300 nan 0.000 0.305 291 A N 0.397 123.422 122.820 0.342 0.000 2.485 291 A HA 0.502 4.822 4.320 0.000 0.000 0.285 291 A C 0.453 178.221 177.584 0.306 0.000 1.045 291 A CA -0.267 51.934 52.037 0.274 0.000 0.792 291 A CB 1.248 20.429 19.000 0.302 0.000 1.307 291 A HN 0.234 nan 8.150 nan 0.000 0.406 292 K N 1.915 122.416 120.400 0.168 0.000 2.242 292 K HA 0.361 4.681 4.320 0.000 0.000 0.200 292 K C 0.766 177.411 176.600 0.074 0.000 1.050 292 K CA 0.933 57.323 56.287 0.171 0.000 0.981 292 K CB 0.413 32.972 32.500 0.100 0.000 0.795 292 K HN 0.793 nan 8.250 nan 0.000 0.477 293 G N 0.555 109.253 108.800 -0.169 0.000 2.605 293 G HA2 0.225 4.185 3.960 0.000 0.000 0.296 293 G HA3 0.225 4.185 3.960 0.000 0.000 0.296 293 G C -0.261 174.331 174.900 -0.513 0.000 1.304 293 G CA -0.787 44.099 45.100 -0.357 0.000 0.941 293 G HN -0.127 nan 8.290 nan 0.000 0.475 294 K N 0.098 120.257 120.400 -0.401 0.000 2.442 294 K HA -0.144 4.176 4.320 0.000 0.000 0.200 294 K C 2.047 178.580 176.600 -0.112 0.000 1.045 294 K CA 1.259 57.418 56.287 -0.214 0.000 0.937 294 K CB -0.040 32.411 32.500 -0.082 0.000 0.757 294 K HN 0.748 nan 8.250 nan 0.000 0.474 295 K N 0.031 120.368 120.400 -0.105 0.000 2.211 295 K HA -0.019 4.301 4.320 0.000 0.000 0.201 295 K C 0.801 177.382 176.600 -0.030 0.000 1.052 295 K CA 1.165 57.420 56.287 -0.052 0.000 0.973 295 K CB -0.027 32.447 32.500 -0.043 0.000 0.766 295 K HN -0.083 nan 8.250 nan 0.000 0.466 296 D N 1.620 121.997 120.400 -0.037 0.000 2.312 296 D HA -0.067 4.573 4.640 0.000 0.000 0.211 296 D C 1.697 178.041 176.300 0.073 0.000 0.964 296 D CA 0.427 54.439 54.000 0.020 0.000 0.877 296 D CB 0.062 40.889 40.800 0.045 0.000 0.924 296 D HN -0.039 nan 8.370 nan 0.000 0.515 297 V N 1.049 121.000 119.914 0.062 0.000 2.250 297 V HA -0.348 3.772 4.120 0.000 0.000 0.250 297 V C 2.448 178.631 176.094 0.148 0.000 1.060 297 V CA 2.124 64.502 62.300 0.131 0.000 1.030 297 V CB -0.546 31.334 31.823 0.096 0.000 0.643 297 V HN 0.204 nan 8.190 nan 0.000 0.445 298 E N 0.698 120.944 120.200 0.078 0.000 2.023 298 E HA -0.243 4.108 4.350 0.000 0.000 0.196 298 E C 2.291 178.952 176.600 0.102 0.000 1.003 298 E CA 1.897 58.334 56.400 0.060 0.000 0.809 298 E CB -0.357 29.349 29.700 0.010 0.000 0.755 298 E HN 0.532 nan 8.360 nan 0.000 0.449 299 R N -0.096 120.442 120.500 0.063 0.000 2.096 299 R HA 0.003 4.343 4.340 0.000 0.000 0.235 299 R C 2.447 178.779 176.300 0.053 0.000 1.127 299 R CA 1.206 57.323 56.100 0.029 0.000 0.968 299 R CB -0.484 29.807 30.300 -0.015 0.000 0.861 299 R HN 0.287 nan 8.270 nan 0.000 0.440 300 A N 0.471 123.372 122.820 0.136 0.000 1.877 300 A HA -0.241 4.079 4.320 0.000 0.000 0.216 300 A C 1.974 179.761 177.584 0.337 0.000 1.186 300 A CA 1.315 53.498 52.037 0.244 0.000 0.620 300 A CB -0.839 18.385 19.000 0.373 0.000 0.822 300 A HN 0.450 nan 8.150 nan 0.000 0.443 301 Y N 0.548 120.965 120.300 0.196 0.000 2.114 301 Y HA -0.301 4.249 4.550 0.000 0.000 0.282 301 Y C 2.570 178.547 175.900 0.127 0.000 1.165 301 Y CA 2.354 60.552 58.100 0.164 0.000 1.148 301 Y CB -0.059 38.448 38.460 0.078 0.000 0.972 301 Y HN 0.179 nan 8.280 nan 0.000 0.504 302 R N 0.207 120.846 120.500 0.233 0.000 2.081 302 R HA -0.111 4.229 4.340 0.000 0.000 0.235 302 R C 2.472 178.764 176.300 -0.013 0.000 1.131 302 R CA 1.131 57.289 56.100 0.098 0.000 0.960 302 R CB -1.497 28.830 30.300 0.045 0.000 0.856 302 R HN 0.504 nan 8.270 nan 0.000 0.436 303 A N 0.257 123.024 122.820 -0.088 0.000 1.858 303 A HA -0.194 4.126 4.320 0.000 0.000 0.216 303 A C 2.062 179.705 177.584 0.097 0.000 1.190 303 A CA 1.274 53.167 52.037 -0.241 0.000 0.617 303 A CB -0.857 17.716 19.000 -0.713 0.000 0.827 303 A HN 0.274 nan 8.150 nan 0.000 0.443 304 Y N 0.063 120.443 120.300 0.133 0.000 2.165 304 Y HA -0.204 4.346 4.550 0.000 0.000 0.286 304 Y C 2.562 178.432 175.900 -0.051 0.000 1.155 304 Y CA 2.001 60.170 58.100 0.114 0.000 1.164 304 Y CB -0.088 38.373 38.460 0.002 0.000 0.978 304 Y HN 0.171 nan 8.280 nan 0.000 0.513 305 K N 0.545 120.945 120.400 -0.000 0.000 2.002 305 K HA -0.194 4.126 4.320 0.000 0.000 0.209 305 K C 2.030 178.630 176.600 -0.001 0.000 1.048 305 K CA 1.453 57.682 56.287 -0.097 0.000 0.930 305 K CB -0.305 32.110 32.500 -0.141 0.000 0.714 305 K HN 0.241 nan 8.250 nan 0.000 0.438 306 E N 0.782 121.016 120.200 0.057 0.000 2.021 306 E HA -0.165 4.185 4.350 0.000 0.000 0.200 306 E C 2.023 178.704 176.600 0.135 0.000 1.015 306 E CA 1.221 57.678 56.400 0.096 0.000 0.824 306 E CB -0.691 29.083 29.700 0.123 0.000 0.762 306 E HN 0.094 nan 8.360 nan 0.000 0.454 307 V N 2.216 122.273 119.914 0.239 0.000 2.380 307 V HA -0.284 3.837 4.120 0.000 0.000 0.251 307 V C 2.013 178.135 176.094 0.046 0.000 1.063 307 V CA 2.159 64.539 62.300 0.134 0.000 1.055 307 V CB -0.403 31.490 31.823 0.116 0.000 0.657 307 V HN 0.276 nan 8.190 nan 0.000 0.455 308 N N -0.357 118.359 118.700 0.027 0.000 2.171 308 N HA -0.116 4.624 4.740 0.000 0.000 0.184 308 N C 1.765 177.245 175.510 -0.051 0.000 1.021 308 N CA 1.645 54.673 53.050 -0.037 0.000 0.854 308 N CB -0.227 38.204 38.487 -0.094 0.000 0.994 308 N HN 0.479 nan 8.380 nan 0.000 0.426 309 L N 1.951 123.150 121.223 -0.040 0.000 2.042 309 L HA -0.117 4.223 4.340 0.000 0.000 0.210 309 L C 2.313 179.165 176.870 -0.030 0.000 1.076 309 L CA 1.689 56.503 54.840 -0.044 0.000 0.749 309 L CB -0.557 41.483 42.059 -0.032 0.000 0.893 309 L HN -0.085 nan 8.230 nan 0.000 0.432 310 R N 0.089 120.584 120.500 -0.008 0.000 2.066 310 R HA 0.031 4.371 4.340 0.000 0.000 0.232 310 R C 2.257 178.544 176.300 -0.022 0.000 1.131 310 R CA 1.623 57.719 56.100 -0.005 0.000 0.955 310 R CB -1.130 29.178 30.300 0.014 0.000 0.851 310 R HN 0.541 nan 8.270 nan 0.000 0.432 311 A N 0.215 123.012 122.820 -0.040 0.000 1.933 311 A HA -0.111 4.209 4.320 0.000 0.000 0.218 311 A C 2.258 179.816 177.584 -0.043 0.000 1.175 311 A CA 1.535 53.533 52.037 -0.066 0.000 0.628 311 A CB -0.609 18.341 19.000 -0.082 0.000 0.814 311 A HN 0.330 nan 8.150 nan 0.000 0.444 312 I N -0.610 119.935 120.570 -0.040 0.000 2.226 312 I HA -0.265 3.905 4.170 0.000 0.000 0.245 312 I C 2.357 178.469 176.117 -0.008 0.000 1.100 312 I CA 1.535 62.815 61.300 -0.032 0.000 1.374 312 I CB -0.235 37.731 38.000 -0.057 0.000 1.057 312 I HN 0.269 nan 8.210 nan 0.000 0.413 313 K N 0.531 120.927 120.400 -0.007 0.000 2.283 313 K HA -0.052 4.268 4.320 0.000 0.000 0.202 313 K C 1.912 178.536 176.600 0.041 0.000 1.048 313 K CA 0.964 57.255 56.287 0.008 0.000 0.948 313 K CB -0.010 32.488 32.500 -0.003 0.000 0.742 313 K HN 0.327 nan 8.250 nan 0.000 0.458 314 L N 0.989 122.245 121.223 0.056 0.000 2.554 314 L HA 0.044 4.384 4.340 0.000 0.000 0.226 314 L C 0.610 177.591 176.870 0.185 0.000 1.137 314 L CA 0.050 54.974 54.840 0.139 0.000 0.863 314 L CB 0.054 42.191 42.059 0.130 0.000 0.985 314 L HN 0.093 nan 8.230 nan 0.000 0.451 315 L N 0.106 121.393 121.223 0.106 0.000 2.375 315 L HA 0.215 4.555 4.340 0.000 0.000 0.271 315 L C 0.262 177.186 176.870 0.090 0.000 1.107 315 L CA -0.285 54.621 54.840 0.110 0.000 0.806 315 L CB 1.035 43.132 42.059 0.064 0.000 1.146 315 L HN 0.004 nan 8.230 nan 0.000 0.447 316 K N 1.103 121.560 120.400 0.096 0.000 2.098 316 K HA 0.181 4.501 4.320 0.000 0.000 0.257 316 K C -0.291 176.348 176.600 0.065 0.000 0.999 316 K CA -0.684 55.645 56.287 0.071 0.000 0.924 316 K CB 0.821 33.363 32.500 0.069 0.000 1.028 316 K HN 0.447 nan 8.250 nan 0.000 0.466 317 E N 0.530 120.762 120.200 0.053 0.000 2.491 317 E HA -0.055 4.295 4.350 0.000 0.000 0.250 317 E C 0.406 177.042 176.600 0.060 0.000 1.061 317 E CA 0.748 57.178 56.400 0.050 0.000 0.942 317 E CB -0.301 29.424 29.700 0.041 0.000 0.957 317 E HN 0.789 nan 8.360 nan 0.000 0.480 318 G N 2.858 111.698 108.800 0.068 0.000 2.211 318 G HA2 -0.209 3.751 3.960 0.000 0.000 0.201 318 G HA3 -0.209 3.751 3.960 0.000 0.000 0.201 318 G C 0.497 175.456 174.900 0.098 0.000 0.997 318 G CA -0.324 44.825 45.100 0.081 0.000 0.652 318 G HN 0.851 nan 8.290 nan 0.000 0.500 319 G N -0.030 108.826 108.800 0.094 0.000 2.636 319 G HA2 0.494 4.454 3.960 0.000 0.000 0.246 319 G HA3 0.494 4.454 3.960 0.000 0.000 0.246 319 G C 0.123 175.064 174.900 0.068 0.000 1.216 319 G CA -0.181 44.979 45.100 0.100 0.000 0.854 319 G HN 0.367 nan 8.290 nan 0.000 0.572 320 I N 0.466 121.047 120.570 0.018 0.000 2.437 320 I HA 0.344 4.514 4.170 0.000 0.000 0.298 320 I C -0.370 175.681 176.117 -0.110 0.000 0.984 320 I CA -0.683 60.562 61.300 -0.091 0.000 1.214 320 I CB 1.394 39.165 38.000 -0.381 0.000 1.365 320 I HN 0.246 nan 8.210 nan 0.000 0.469 321 L N 6.119 127.303 121.223 -0.065 0.000 2.349 321 L HA 0.749 5.089 4.340 0.000 0.000 0.278 321 L C -0.464 176.334 176.870 -0.120 0.000 0.996 321 L CA -0.236 54.569 54.840 -0.059 0.000 0.825 321 L CB 1.500 43.588 42.059 0.049 0.000 1.243 321 L HN 0.655 nan 8.230 nan 0.000 0.412 322 A N 3.396 126.078 122.820 -0.230 0.000 2.293 322 A HA 0.682 5.002 4.320 0.000 0.000 0.312 322 A C -0.358 176.998 177.584 -0.380 0.000 1.309 322 A CA -0.364 51.431 52.037 -0.404 0.000 0.839 322 A CB 0.800 19.593 19.000 -0.346 0.000 1.155 322 A HN 0.670 nan 8.150 nan 0.000 0.501 323 T N 1.222 115.568 114.554 -0.347 0.000 2.856 323 T HA 0.777 5.127 4.350 0.000 0.000 0.283 323 T C -0.220 174.423 174.700 -0.095 0.000 1.008 323 T CA 0.333 62.354 62.100 -0.132 0.000 0.997 323 T CB 1.161 70.051 68.868 0.037 0.000 0.992 323 T HN 1.575 nan 8.240 nan 0.000 0.454 324 A N 2.475 125.289 122.820 -0.010 0.000 2.564 324 A HA 0.910 5.230 4.320 0.000 0.000 0.288 324 A C -0.729 176.748 177.584 -0.180 0.000 1.164 324 A CA -0.758 51.190 52.037 -0.149 0.000 0.712 324 A CB 1.830 20.837 19.000 0.012 0.000 1.303 324 A HN 0.916 nan 8.150 nan 0.000 0.418 325 S N -1.593 113.824 115.700 -0.473 0.000 2.543 325 S HA 0.451 4.921 4.470 0.000 0.000 0.273 325 S C -0.642 173.788 174.600 -0.284 0.000 1.152 325 S CA -0.165 57.831 58.200 -0.340 0.000 0.910 325 S CB 1.241 64.071 63.200 -0.617 0.000 1.105 325 S HN 1.037 nan 8.310 nan 0.000 0.465 326 C N 3.051 122.265 119.300 -0.144 0.000 3.183 326 C HA 0.391 4.852 4.460 0.000 0.000 0.285 326 C C 0.999 175.916 174.990 -0.121 0.000 1.313 326 C CA 0.046 59.021 59.018 -0.071 0.000 1.711 326 C CB -1.379 26.306 27.740 -0.092 0.000 2.135 326 C HN 0.867 nan 8.230 nan 0.000 0.651 327 S N -0.100 115.544 115.700 -0.093 0.000 2.584 327 S HA 0.232 4.702 4.470 0.000 0.000 0.273 327 S C 0.178 174.692 174.600 -0.142 0.000 1.311 327 S CA 0.010 58.182 58.200 -0.047 0.000 1.034 327 S CB 0.416 63.688 63.200 0.120 0.000 0.939 327 S HN 0.585 nan 8.310 nan 0.000 0.513 328 H N -0.036 118.915 119.070 -0.198 0.000 2.547 328 H HA 0.175 4.731 4.556 0.000 0.000 0.266 328 H C 0.943 176.150 175.328 -0.202 0.000 0.988 328 H CA 0.634 56.572 56.048 -0.183 0.000 1.147 328 H CB -0.167 29.486 29.762 -0.182 0.000 1.365 328 H HN 0.678 nan 8.280 nan 0.000 0.589 329 H N -0.806 118.384 119.070 0.201 0.000 2.592 329 H HA 0.176 4.732 4.556 0.000 0.000 0.265 329 H C 0.328 175.729 175.328 0.122 0.000 0.955 329 H CA 0.129 56.271 56.048 0.156 0.000 1.175 329 H CB 0.387 30.245 29.762 0.160 0.000 1.433 329 H HN 0.257 nan 8.280 nan 0.000 0.537 330 M N 2.861 122.551 119.600 0.149 0.000 2.901 330 M HA 0.138 4.618 4.480 0.000 0.000 0.294 330 M C 0.210 176.522 176.300 0.020 0.000 1.255 330 M CA -0.609 54.736 55.300 0.076 0.000 1.274 330 M CB -0.217 32.351 32.600 -0.053 0.000 1.173 330 M HN 0.072 nan 8.290 nan 0.000 0.525 331 T N -0.990 113.606 114.554 0.069 0.000 2.788 331 T HA 0.003 4.353 4.350 0.000 0.000 0.333 331 T C 0.972 175.722 174.700 0.083 0.000 1.090 331 T CA 0.319 62.449 62.100 0.050 0.000 1.094 331 T CB 0.608 69.534 68.868 0.096 0.000 0.999 331 T HN 0.748 nan 8.240 nan 0.000 0.549 332 E N 1.234 121.495 120.200 0.102 0.000 2.051 332 E HA -0.077 4.274 4.350 0.000 0.000 0.192 332 E C -0.736 176.082 176.600 0.363 0.000 0.991 332 E CA 1.025 57.573 56.400 0.247 0.000 0.799 332 E CB -0.965 28.929 29.700 0.325 0.000 0.748 332 E HN 0.603 nan 8.360 nan 0.000 0.449 333 P HA -0.143 nan 4.420 nan 0.000 0.217 333 P C 1.264 178.697 177.300 0.222 0.000 1.150 333 P CA 1.029 64.270 63.100 0.235 0.000 0.832 333 P CB 0.011 31.802 31.700 0.151 0.000 0.787 334 L N -2.383 118.957 121.223 0.194 0.000 2.056 334 L HA -0.165 4.175 4.340 0.000 0.000 0.207 334 L C 2.355 179.311 176.870 0.143 0.000 1.078 334 L CA 1.338 56.300 54.840 0.203 0.000 0.749 334 L CB -0.763 41.419 42.059 0.205 0.000 0.901 334 L HN -0.047 nan 8.230 nan 0.000 0.433 335 F N -0.208 119.707 119.950 -0.060 0.000 2.095 335 F HA -0.299 4.228 4.527 0.000 0.000 0.298 335 F C 2.221 177.846 175.800 -0.292 0.000 1.104 335 F CA 1.669 59.500 58.000 -0.282 0.000 1.232 335 F CB -0.390 38.367 39.000 -0.406 0.000 0.987 335 F HN -0.023 nan 8.300 nan 0.000 0.475 336 Y N -0.084 120.211 120.300 -0.008 0.000 2.373 336 Y HA 0.048 4.598 4.550 0.000 0.000 0.293 336 Y C 2.471 178.320 175.900 -0.085 0.000 1.129 336 Y CA 0.866 58.941 58.100 -0.042 0.000 1.226 336 Y CB -1.070 37.464 38.460 0.124 0.000 1.000 336 Y HN 0.161 nan 8.280 nan 0.000 0.549 337 A N 0.126 123.002 122.820 0.094 0.000 1.873 337 A HA -0.198 4.122 4.320 0.000 0.000 0.215 337 A C 2.345 179.939 177.584 0.018 0.000 1.186 337 A CA 1.689 53.782 52.037 0.093 0.000 0.616 337 A CB -0.726 18.372 19.000 0.163 0.000 0.823 337 A HN 0.383 nan 8.150 nan 0.000 0.442 338 M N 0.555 120.099 119.600 -0.094 0.000 2.080 338 M HA -0.134 4.347 4.480 0.000 0.000 0.260 338 M C 1.963 178.055 176.300 -0.348 0.000 1.068 338 M CA 2.287 57.378 55.300 -0.349 0.000 1.109 338 M CB -0.926 31.188 32.600 -0.810 0.000 1.342 338 M HN 0.208 nan 8.290 nan 0.000 0.405 339 V N 1.202 120.838 119.914 -0.464 0.000 2.490 339 V HA -0.228 3.893 4.120 0.000 0.000 0.250 339 V C 2.807 178.711 176.094 -0.315 0.000 1.061 339 V CA 1.748 63.789 62.300 -0.432 0.000 1.064 339 V CB -1.826 29.697 31.823 -0.500 0.000 0.670 339 V HN 0.636 nan 8.190 nan 0.000 0.461 340 A N -0.735 121.962 122.820 -0.206 0.000 1.929 340 A HA -0.179 4.141 4.320 0.000 0.000 0.216 340 A C 2.270 179.799 177.584 -0.091 0.000 1.176 340 A CA 1.483 53.436 52.037 -0.139 0.000 0.628 340 A CB -0.399 18.569 19.000 -0.054 0.000 0.816 340 A HN 0.552 nan 8.150 nan 0.000 0.444 341 E N -0.324 119.840 120.200 -0.060 0.000 2.110 341 E HA -0.117 4.233 4.350 0.000 0.000 0.193 341 E C 2.185 178.758 176.600 -0.045 0.000 0.988 341 E CA 0.847 57.239 56.400 -0.013 0.000 0.804 341 E CB -0.142 29.595 29.700 0.060 0.000 0.745 341 E HN 0.603 nan 8.360 nan 0.000 0.458 342 A N 0.958 123.716 122.820 -0.104 0.000 1.872 342 A HA 0.014 4.334 4.320 0.000 0.000 0.214 342 A C 2.307 179.829 177.584 -0.103 0.000 1.187 342 A CA 1.361 53.333 52.037 -0.107 0.000 0.614 342 A CB -0.463 18.449 19.000 -0.147 0.000 0.826 342 A HN 0.309 nan 8.150 nan 0.000 0.442 343 A N -0.992 121.743 122.820 -0.142 0.000 2.067 343 A HA -0.124 4.196 4.320 0.000 0.000 0.219 343 A C 2.081 179.634 177.584 -0.053 0.000 1.158 343 A CA 1.597 53.558 52.037 -0.126 0.000 0.661 343 A CB -0.391 18.485 19.000 -0.207 0.000 0.801 343 A HN 0.652 nan 8.150 nan 0.000 0.452 344 Q N -0.349 119.430 119.800 -0.035 0.000 1.969 344 Q HA -0.143 4.197 4.340 0.000 0.000 0.198 344 Q C 1.461 177.516 176.000 0.091 0.000 0.978 344 Q CA 1.450 57.270 55.803 0.028 0.000 0.830 344 Q CB -0.119 28.630 28.738 0.019 0.000 0.896 344 Q HN 0.554 nan 8.270 nan 0.000 0.431 345 D N 0.355 120.772 120.400 0.028 0.000 2.158 345 D HA -0.175 4.465 4.640 0.000 0.000 0.197 345 D C 1.485 177.692 176.300 -0.155 0.000 0.995 345 D CA 1.375 55.363 54.000 -0.020 0.000 0.846 345 D CB -0.199 40.574 40.800 -0.044 0.000 0.941 345 D HN 0.303 nan 8.370 nan 0.000 0.456 346 A N -0.203 122.561 122.820 -0.094 0.000 2.216 346 A HA -0.132 4.188 4.320 0.000 0.000 0.214 346 A C 0.292 177.857 177.584 -0.031 0.000 1.160 346 A CA 0.827 52.795 52.037 -0.114 0.000 0.725 346 A CB -0.902 18.060 19.000 -0.063 0.000 0.784 346 A HN 0.521 nan 8.150 nan 0.000 0.472 347 H N -1.710 117.345 119.070 -0.024 0.000 2.861 347 H HA -0.135 4.421 4.556 0.000 0.000 0.289 347 H C -0.296 175.021 175.328 -0.019 0.000 1.176 347 H CA 0.248 56.285 56.048 -0.019 0.000 1.146 347 H CB -0.837 28.919 29.762 -0.010 0.000 1.330 347 H HN 0.413 nan 8.280 nan 0.000 0.379 348 R N 0.813 121.360 120.500 0.079 0.000 2.637 348 R HA 0.404 4.744 4.340 0.000 0.000 0.291 348 R C -0.386 175.915 176.300 0.003 0.000 0.963 348 R CA -1.257 54.862 56.100 0.032 0.000 0.901 348 R CB 1.846 32.151 30.300 0.008 0.000 1.160 348 R HN 0.042 nan 8.270 nan 0.000 0.457 349 L N 3.972 125.197 121.223 0.005 0.000 2.255 349 L HA 0.384 4.724 4.340 0.000 0.000 0.289 349 L C -0.889 175.979 176.870 -0.004 0.000 1.046 349 L CA -0.107 54.730 54.840 -0.005 0.000 0.816 349 L CB 0.556 42.620 42.059 0.009 0.000 1.197 349 L HN 0.442 nan 8.230 nan 0.000 0.427 350 L N 5.646 126.845 121.223 -0.040 0.000 2.272 350 L HA 0.540 4.880 4.340 0.000 0.000 0.289 350 L C 0.304 177.221 176.870 0.079 0.000 1.032 350 L CA -0.569 54.262 54.840 -0.016 0.000 0.810 350 L CB 1.093 43.028 42.059 -0.207 0.000 1.205 350 L HN 0.639 nan 8.230 nan 0.000 0.422 351 R N 2.400 122.989 120.500 0.148 0.000 2.410 351 R HA 0.455 4.795 4.340 0.000 0.000 0.288 351 R C -0.934 175.541 176.300 0.291 0.000 1.051 351 R CA -0.623 55.580 56.100 0.172 0.000 1.021 351 R CB 1.510 31.886 30.300 0.127 0.000 1.032 351 R HN 0.417 nan 8.270 nan 0.000 0.481 352 V N 5.767 125.838 119.914 0.261 0.000 2.427 352 V HA 0.015 4.135 4.120 0.000 0.000 0.268 352 V C 1.201 177.351 176.094 0.094 0.000 1.046 352 V CA -0.113 62.319 62.300 0.220 0.000 0.970 352 V CB 1.229 33.146 31.823 0.157 0.000 1.001 352 V HN 0.755 nan 8.190 nan 0.000 0.476 353 V N 3.839 123.777 119.914 0.041 0.000 2.300 353 V HA 0.101 4.221 4.120 0.000 0.000 0.241 353 V C 0.769 176.901 176.094 0.063 0.000 1.034 353 V CA 1.273 63.638 62.300 0.107 0.000 1.021 353 V CB 0.003 31.954 31.823 0.214 0.000 0.662 353 V HN 0.958 nan 8.190 nan 0.000 0.458 354 E N -0.995 119.172 120.200 -0.056 0.000 2.380 354 E HA 0.383 4.733 4.350 0.000 0.000 0.281 354 E C -1.579 174.912 176.600 -0.182 0.000 0.999 354 E CA -0.658 55.685 56.400 -0.096 0.000 0.800 354 E CB 1.748 31.387 29.700 -0.101 0.000 1.228 354 E HN 0.193 nan 8.360 nan 0.000 0.436 355 K N 3.182 123.509 120.400 -0.123 0.000 2.425 355 K HA 0.507 4.827 4.320 0.000 0.000 0.259 355 K C -0.727 175.855 176.600 -0.030 0.000 0.978 355 K CA -0.528 55.720 56.287 -0.066 0.000 0.883 355 K CB 1.660 34.103 32.500 -0.096 0.000 1.110 355 K HN 0.325 nan 8.250 nan 0.000 0.436 356 R N 0.651 121.173 120.500 0.037 0.000 2.919 356 R HA 0.630 4.970 4.340 0.000 0.000 0.260 356 R C 0.168 176.499 176.300 0.052 0.000 1.067 356 R CA -0.980 55.135 56.100 0.025 0.000 1.003 356 R CB 1.658 31.966 30.300 0.013 0.000 1.192 356 R HN 0.675 nan 8.270 nan 0.000 0.488 357 G N -0.246 108.545 108.800 -0.015 0.000 3.340 357 G HA2 0.213 4.173 3.960 0.000 0.000 0.176 357 G HA3 0.213 4.173 3.960 0.000 0.000 0.176 357 G C -1.082 173.751 174.900 -0.111 0.000 1.103 357 G CA -0.517 44.560 45.100 -0.037 0.000 0.779 357 G HN 0.396 nan 8.290 nan 0.000 0.673 358 Q N 1.493 121.204 119.800 -0.148 0.000 2.259 358 Q HA 0.359 4.699 4.340 0.000 0.000 0.249 358 Q C -2.115 173.799 176.000 -0.144 0.000 0.914 358 Q CA -1.547 54.131 55.803 -0.208 0.000 0.904 358 Q CB 1.600 30.177 28.738 -0.268 0.000 1.213 358 Q HN 0.323 nan 8.270 nan 0.000 0.428 359 P HA -0.085 nan 4.420 nan 0.000 0.271 359 P C 0.270 177.563 177.300 -0.011 0.000 1.244 359 P CA -0.158 62.914 63.100 -0.046 0.000 0.793 359 P CB 0.401 32.049 31.700 -0.087 0.000 0.984 360 F N 1.119 121.061 119.950 -0.013 0.000 2.154 360 F HA -0.195 4.333 4.527 0.000 0.000 0.301 360 F C 1.301 177.107 175.800 0.011 0.000 1.087 360 F CA 1.844 59.842 58.000 -0.004 0.000 1.274 360 F CB -1.807 37.192 39.000 -0.002 0.000 1.009 360 F HN 0.203 nan 8.300 nan 0.000 0.485 361 D N -0.940 118.609 120.400 -1.418 0.000 2.352 361 D HA -0.127 4.513 4.640 0.000 0.000 0.232 361 D C -0.146 175.814 176.300 -0.568 0.000 1.055 361 D CA 0.533 53.929 54.000 -1.005 0.000 0.891 361 D CB -1.271 38.962 40.800 -0.945 0.000 0.897 361 D HN 0.522 nan 8.370 nan 0.000 0.529 362 H N 0.522 119.286 119.070 -0.510 0.000 2.439 362 H HA 0.302 4.859 4.556 0.000 0.000 0.230 362 H C -2.293 172.793 175.328 -0.402 0.000 1.420 362 H CA -1.737 53.883 56.048 -0.714 0.000 1.305 362 H CB 0.667 30.048 29.762 -0.635 0.000 1.667 362 H HN 0.080 nan 8.280 nan 0.000 0.515 363 P HA -0.073 nan 4.420 nan 0.000 0.266 363 P C -0.138 177.232 177.300 0.117 0.000 1.186 363 P CA 0.260 63.382 63.100 0.035 0.000 0.767 363 P CB 1.567 33.288 31.700 0.036 0.000 0.820 364 V N 4.367 124.301 119.914 0.033 0.000 2.555 364 V HA 0.344 4.464 4.120 0.000 0.000 0.302 364 V C 0.416 176.505 176.094 -0.008 0.000 1.038 364 V CA -0.736 61.574 62.300 0.017 0.000 0.887 364 V CB 1.677 33.465 31.823 -0.058 0.000 0.991 364 V HN 0.363 nan 8.190 nan 0.000 0.434 365 L N 4.627 125.845 121.223 -0.008 0.000 2.287 365 L HA 0.347 4.687 4.340 0.000 0.000 0.287 365 L C 0.947 177.816 176.870 -0.001 0.000 1.022 365 L CA -0.550 54.279 54.840 -0.018 0.000 0.814 365 L CB 1.614 43.644 42.059 -0.048 0.000 1.217 365 L HN 0.554 nan 8.230 nan 0.000 0.420 366 L N 3.958 125.175 121.223 -0.011 0.000 1.990 366 L HA -0.213 4.127 4.340 0.000 0.000 0.213 366 L C 1.817 178.698 176.870 0.018 0.000 1.072 366 L CA 2.085 56.922 54.840 -0.005 0.000 0.755 366 L CB -0.425 41.623 42.059 -0.018 0.000 0.889 366 L HN 0.682 nan 8.230 nan 0.000 0.432 367 N N -1.863 116.843 118.700 0.010 0.000 2.573 367 N HA -0.108 4.632 4.740 0.000 0.000 0.187 367 N C 0.076 175.611 175.510 0.043 0.000 1.107 367 N CA 0.785 53.849 53.050 0.023 0.000 0.918 367 N CB -0.329 38.154 38.487 -0.008 0.000 0.966 367 N HN 0.553 nan 8.380 nan 0.000 0.448 368 H N -0.697 118.291 119.070 -0.138 0.000 2.569 368 H HA 0.237 4.793 4.556 0.000 0.000 0.247 368 H C -2.058 173.177 175.328 -0.155 0.000 1.346 368 H CA -1.985 53.852 56.048 -0.351 0.000 1.502 368 H CB 1.196 30.582 29.762 -0.625 0.000 1.512 368 H HN -0.098 nan 8.280 nan 0.000 0.502 369 P HA -0.229 nan 4.420 nan 0.000 0.217 369 P C 0.847 178.280 177.300 0.222 0.000 1.151 369 P CA 1.277 64.473 63.100 0.160 0.000 0.849 369 P CB 0.349 32.136 31.700 0.145 0.000 0.787 370 E N -1.384 118.961 120.200 0.241 0.000 2.510 370 E HA -0.108 4.242 4.350 0.000 0.000 0.202 370 E C 1.589 178.412 176.600 0.372 0.000 1.072 370 E CA 1.394 58.000 56.400 0.343 0.000 0.883 370 E CB -1.053 28.871 29.700 0.374 0.000 0.818 370 E HN 0.454 nan 8.360 nan 0.000 0.548 371 T N -2.732 111.977 114.554 0.259 0.000 3.081 371 T HA -0.044 4.306 4.350 0.000 0.000 0.255 371 T C 0.503 175.364 174.700 0.269 0.000 1.113 371 T CA 0.048 62.271 62.100 0.205 0.000 1.082 371 T CB -0.105 68.781 68.868 0.030 0.000 0.939 371 T HN 0.088 nan 8.240 nan 0.000 0.506 372 H N 1.080 120.208 119.070 0.098 0.000 2.661 372 H HA 0.422 4.978 4.556 0.000 0.000 0.290 372 H C -0.123 175.155 175.328 -0.083 0.000 1.082 372 H CA -2.054 53.952 56.048 -0.069 0.000 1.234 372 H CB 0.212 29.952 29.762 -0.036 0.000 1.387 372 H HN 0.403 nan 8.280 nan 0.000 0.476 373 Y N 3.121 123.269 120.300 -0.253 0.000 2.494 373 Y HA 0.268 4.818 4.550 0.000 0.000 0.271 373 Y C -0.579 175.068 175.900 -0.421 0.000 1.113 373 Y CA -0.753 57.050 58.100 -0.494 0.000 1.240 373 Y CB 0.106 38.103 38.460 -0.773 0.000 1.268 373 Y HN 0.377 nan 8.280 nan 0.000 0.510 374 L N 2.960 123.813 121.223 -0.617 0.000 2.290 374 L HA 0.543 4.883 4.340 0.000 0.000 0.284 374 L C -1.123 175.591 176.870 -0.260 0.000 1.078 374 L CA -0.834 53.813 54.840 -0.321 0.000 0.815 374 L CB 0.859 42.735 42.059 -0.306 0.000 1.162 374 L HN 0.114 nan 8.230 nan 0.000 0.435 375 K N 5.286 125.477 120.400 -0.349 0.000 2.345 375 K HA 0.570 4.890 4.320 0.000 0.000 0.255 375 K C -1.614 174.783 176.600 -0.338 0.000 0.934 375 K CA -0.093 55.942 56.287 -0.420 0.000 0.801 375 K CB 1.657 33.567 32.500 -0.984 0.000 1.137 375 K HN 0.437 nan 8.250 nan 0.000 0.424 376 F N 1.936 121.726 119.950 -0.266 0.000 2.585 376 F HA 0.703 5.230 4.527 0.000 0.000 0.319 376 F C -1.393 174.349 175.800 -0.096 0.000 1.165 376 F CA -0.453 57.434 58.000 -0.188 0.000 0.949 376 F CB 1.352 40.267 39.000 -0.142 0.000 1.218 376 F HN 0.571 nan 8.300 nan 0.000 0.453 377 A N 4.773 127.206 122.820 -0.645 0.000 2.435 377 A HA 0.856 5.176 4.320 0.000 0.000 0.304 377 A C -1.972 175.103 177.584 -0.850 0.000 1.064 377 A CA -0.746 50.960 52.037 -0.552 0.000 0.727 377 A CB 1.825 20.684 19.000 -0.234 0.000 1.284 377 A HN 0.567 nan 8.150 nan 0.000 0.415 378 V N 2.011 121.479 119.914 -0.743 0.000 2.444 378 V HA 0.576 4.696 4.120 0.000 0.000 0.294 378 V C -1.141 174.633 176.094 -0.534 0.000 1.022 378 V CA -0.173 61.836 62.300 -0.485 0.000 0.850 378 V CB 0.759 32.562 31.823 -0.033 0.000 0.992 378 V HN 0.723 nan 8.190 nan 0.000 0.426 379 F N 2.337 122.269 119.950 -0.031 0.000 2.561 379 F HA 0.612 5.139 4.527 0.000 0.000 0.321 379 F C 0.155 175.960 175.800 0.009 0.000 1.065 379 F CA -0.680 57.324 58.000 0.007 0.000 0.934 379 F CB 1.961 40.953 39.000 -0.013 0.000 1.215 379 F HN 0.390 nan 8.300 nan 0.000 0.471 380 Q N 2.155 122.101 119.800 0.244 0.000 2.333 380 Q HA 0.529 4.869 4.340 0.000 0.000 0.265 380 Q C -1.499 174.580 176.000 0.131 0.000 0.989 380 Q CA -0.652 55.247 55.803 0.161 0.000 0.842 380 Q CB 1.839 30.672 28.738 0.158 0.000 1.262 380 Q HN 0.604 nan 8.270 nan 0.000 0.451 381 V N 5.627 125.598 119.914 0.094 0.000 2.715 381 V HA 0.204 4.325 4.120 0.000 0.000 0.299 381 V C 0.386 176.517 176.094 0.063 0.000 1.054 381 V CA 0.193 62.531 62.300 0.063 0.000 1.077 381 V CB 0.762 32.612 31.823 0.046 0.000 0.972 381 V HN 0.760 nan 8.190 nan 0.000 0.484 382 L N 0.000 121.253 121.223 0.050 0.000 2.949 382 L HA 0.000 4.340 4.340 0.000 0.000 0.249 382 L CA 0.000 54.868 54.840 0.048 0.000 0.813 382 L CB 0.000 42.087 42.059 0.047 0.000 0.961 382 L HN 0.000 nan 8.230 nan 0.000 0.502