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 1smr_1_E DATA FIRST_RESID -2 DATA SEQUENCE TDLISPVVLT NYLNSQYYGE IGIGTPPQTF KVIFDTGSAN LWVPSTKcSY DATA SEQUENCE LAcGIHSLYE SSDSSSYMEN GDDFTIHYGS GRVKGFLSQD SVTVGGITVT DATA SEQUENCE XQTFGEVTQL PLIPFMLAQF DGVLGMGFPA QAVGGVTPVF DHILSQGVLK DATA SEQUENCE EKVFSVYYNR GHLLGGEVVL GGSDPQHYQG DFHYVSLSKT DSWQITMKGV DATA SEQUENCE SVGSSTLLcE EGcEVVVDTG SSFISAPTSS LKLIMQALGA KEKRLHEYVV DATA SEQUENCE ScSQVPTLPD ISFNLGGRAY TLSSTDYVLQ RDKLcTVALH AMDIPPPTGP DATA SEQUENCE VWVLGATFIR KFYTEFDRHN NRIGFALAR 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 -2 T HA 0.000 nan 4.350 nan 0.000 0.228 -2 T C 0.000 174.709 174.700 0.016 0.000 1.109 -2 T CA 0.000 62.107 62.100 0.012 0.000 1.349 -2 T CB 0.000 68.874 68.868 0.011 0.000 0.612 -1 D N 0.946 121.356 120.400 0.015 0.000 2.755 -1 D HA -0.110 4.530 4.640 -0.000 0.000 0.227 -1 D C 0.219 176.537 176.300 0.029 0.000 1.211 -1 D CA 0.866 54.877 54.000 0.020 0.000 0.663 -1 D CB -0.735 40.074 40.800 0.015 0.000 0.983 -1 D HN 0.827 nan 8.370 nan 0.000 0.407 0 L N 0.190 121.434 121.223 0.034 0.000 2.326 0 L HA 0.525 4.865 4.340 -0.000 0.000 0.278 0 L C -0.209 176.698 176.870 0.060 0.000 1.092 0 L CA -0.167 54.699 54.840 0.044 0.000 0.810 0 L CB 0.925 43.009 42.059 0.042 0.000 1.153 0 L HN 0.153 nan 8.230 nan 0.000 0.439 1 I N 4.323 124.932 120.570 0.065 0.000 2.521 1 I HA 0.252 4.422 4.170 -0.000 0.000 0.277 1 I C -0.436 175.727 176.117 0.078 0.000 1.054 1 I CA -0.026 61.323 61.300 0.081 0.000 1.117 1 I CB 1.529 39.578 38.000 0.082 0.000 1.217 1 I HN 0.524 nan 8.210 nan 0.000 0.469 2 S N 7.614 123.364 115.700 0.083 0.000 2.448 2 S HA 0.578 5.048 4.470 -0.000 0.000 0.320 2 S C -2.503 172.135 174.600 0.064 0.000 1.071 2 S CA -1.361 56.881 58.200 0.071 0.000 1.113 2 S CB 0.929 64.171 63.200 0.070 0.000 0.972 2 S HN 0.293 nan 8.310 nan 0.000 0.465 3 P HA 0.429 nan 4.420 nan 0.000 0.290 3 P C -1.281 176.026 177.300 0.012 0.000 1.283 3 P CA -0.688 62.437 63.100 0.042 0.000 0.869 3 P CB 1.409 33.154 31.700 0.075 0.000 1.100 4 V N 3.026 122.913 119.914 -0.044 0.000 2.350 4 V HA 0.162 4.282 4.120 -0.000 0.000 0.285 4 V C 0.546 176.613 176.094 -0.044 0.000 1.014 4 V CA -0.837 61.426 62.300 -0.060 0.000 0.831 4 V CB 1.679 33.374 31.823 -0.213 0.000 1.000 4 V HN 0.282 nan 8.190 nan 0.000 0.433 5 V N 6.778 126.703 119.914 0.017 0.000 2.637 5 V HA 0.272 4.392 4.120 -0.000 0.000 0.296 5 V C 0.286 176.398 176.094 0.030 0.000 1.046 5 V CA 0.037 62.358 62.300 0.034 0.000 1.066 5 V CB 1.220 33.073 31.823 0.050 0.000 0.968 5 V HN 0.600 nan 8.190 nan 0.000 0.483 6 L N 3.790 125.027 121.223 0.023 0.000 2.352 6 L HA 0.562 4.902 4.340 -0.000 0.000 0.269 6 L C 0.217 177.031 176.870 -0.093 0.000 1.034 6 L CA -0.461 54.376 54.840 -0.006 0.000 0.806 6 L CB 1.754 43.850 42.059 0.063 0.000 1.244 6 L HN 0.505 nan 8.230 nan 0.000 0.447 7 T N 0.993 115.364 114.554 -0.304 0.000 2.771 7 T HA 0.196 4.546 4.350 -0.000 0.000 0.281 7 T C -0.204 174.179 174.700 -0.529 0.000 0.982 7 T CA -0.447 61.402 62.100 -0.418 0.000 0.978 7 T CB 0.897 69.399 68.868 -0.610 0.000 0.930 7 T HN 0.380 nan 8.240 nan 0.000 0.447 8 N N 2.868 121.332 118.700 -0.393 0.000 2.437 8 N HA 0.109 4.849 4.740 -0.000 0.000 0.243 8 N C -1.422 173.852 175.510 -0.394 0.000 1.041 8 N CA -0.474 52.201 53.050 -0.624 0.000 0.940 8 N CB 0.126 38.375 38.487 -0.397 0.000 1.133 8 N HN 0.653 nan 8.380 nan 0.000 0.506 9 Y N 5.496 125.508 120.300 -0.480 0.000 2.369 9 Y HA 0.336 4.886 4.550 -0.000 0.000 0.337 9 Y C 0.682 176.468 175.900 -0.189 0.000 0.961 9 Y CA -0.679 57.312 58.100 -0.182 0.000 1.186 9 Y CB 0.379 38.871 38.460 0.054 0.000 1.139 9 Y HN 0.532 nan 8.280 nan 0.000 0.494 10 L N 5.126 125.982 121.223 -0.611 0.000 3.839 10 L HA -0.477 3.863 4.340 -0.000 0.000 0.416 10 L C 0.352 177.079 176.870 -0.239 0.000 1.195 10 L CA 0.945 55.509 54.840 -0.460 0.000 0.946 10 L CB -1.493 40.217 42.059 -0.583 0.000 1.891 10 L HN 0.903 nan 8.230 nan 0.000 0.963 11 N N -1.582 116.957 118.700 -0.268 0.000 2.753 11 N HA -0.210 4.530 4.740 -0.000 0.000 0.251 11 N C 1.010 176.528 175.510 0.013 0.000 1.097 11 N CA 1.465 54.446 53.050 -0.114 0.000 0.786 11 N CB -1.096 37.404 38.487 0.022 0.000 1.137 11 N HN 0.898 nan 8.380 nan 0.000 0.566 12 S N -2.555 113.088 115.700 -0.095 0.000 2.628 12 S HA 0.210 4.680 4.470 -0.000 0.000 0.246 12 S C 0.242 174.890 174.600 0.080 0.000 1.062 12 S CA -0.299 57.943 58.200 0.069 0.000 1.028 12 S CB 1.004 64.243 63.200 0.064 0.000 0.985 12 S HN 0.241 nan 8.310 nan 0.000 0.551 13 Q N 0.374 120.178 119.800 0.007 0.000 2.292 13 Q HA 0.497 4.837 4.340 -0.000 0.000 0.270 13 Q C -2.153 173.779 176.000 -0.113 0.000 1.024 13 Q CA -0.436 55.458 55.803 0.151 0.000 0.768 13 Q CB 2.063 31.062 28.738 0.435 0.000 1.250 13 Q HN 0.456 nan 8.270 nan 0.000 0.447 14 Y N 2.492 122.756 120.300 -0.060 0.000 2.326 14 Y HA 0.445 4.995 4.550 -0.000 0.000 0.331 14 Y C -0.791 175.090 175.900 -0.031 0.000 0.962 14 Y CA -0.880 57.063 58.100 -0.263 0.000 1.167 14 Y CB 0.938 38.998 38.460 -0.667 0.000 1.148 14 Y HN 0.501 nan 8.280 nan 0.000 0.463 15 Y N 0.146 120.533 120.300 0.144 0.000 2.615 15 Y HA 1.010 5.560 4.550 -0.000 0.000 0.341 15 Y C -0.303 175.727 175.900 0.217 0.000 1.089 15 Y CA -1.953 56.248 58.100 0.169 0.000 1.049 15 Y CB 1.401 39.922 38.460 0.103 0.000 1.296 15 Y HN 0.621 nan 8.280 nan 0.000 0.470 16 G N 0.148 109.251 108.800 0.505 0.000 2.798 16 G HA2 0.590 4.550 3.960 -0.000 0.000 0.286 16 G HA3 0.590 4.550 3.960 -0.000 0.000 0.286 16 G C -1.782 173.337 174.900 0.365 0.000 1.389 16 G CA -1.187 44.149 45.100 0.394 0.000 0.894 16 G HN 0.669 nan 8.290 nan 0.000 0.488 17 E N -0.914 119.442 120.200 0.260 0.000 2.222 17 E HA 0.589 4.939 4.350 -0.000 0.000 0.272 17 E C -0.328 176.372 176.600 0.167 0.000 0.982 17 E CA -0.515 55.993 56.400 0.180 0.000 0.842 17 E CB 2.310 32.083 29.700 0.121 0.000 1.144 17 E HN 0.544 nan 8.360 nan 0.000 0.397 18 I N -2.320 118.316 120.570 0.110 0.000 2.969 18 I HA 0.793 4.963 4.170 -0.000 0.000 0.307 18 I C -0.373 175.794 176.117 0.083 0.000 1.149 18 I CA -0.995 60.353 61.300 0.080 0.000 1.008 18 I CB 2.305 40.312 38.000 0.011 0.000 1.232 18 I HN 0.508 nan 8.210 nan 0.000 0.435 19 G N 4.254 113.088 108.800 0.057 0.000 2.452 19 G HA2 0.761 4.721 3.960 -0.000 0.000 0.324 19 G HA3 0.761 4.721 3.960 -0.000 0.000 0.324 19 G C -1.153 173.775 174.900 0.047 0.000 1.214 19 G CA -0.775 44.367 45.100 0.070 0.000 0.947 19 G HN 0.621 nan 8.290 nan 0.000 0.478 20 I N 1.550 122.183 120.570 0.105 0.000 2.466 20 I HA 0.659 4.829 4.170 -0.000 0.000 0.289 20 I C 0.653 176.867 176.117 0.161 0.000 1.026 20 I CA -0.260 61.043 61.300 0.005 0.000 1.078 20 I CB 1.724 39.551 38.000 -0.289 0.000 1.249 20 I HN 1.046 nan 8.210 nan 0.000 0.429 21 G N 4.314 113.196 108.800 0.135 0.000 2.660 21 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.247 21 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.247 21 G C -0.606 174.373 174.900 0.131 0.000 1.328 21 G CA -0.804 44.412 45.100 0.193 0.000 0.884 21 G HN 0.571 nan 8.290 nan 0.000 0.531 22 T N 3.380 118.013 114.554 0.130 0.000 2.833 22 T HA 0.667 5.017 4.350 -0.000 0.000 0.297 22 T C -2.113 172.634 174.700 0.079 0.000 1.015 22 T CA -0.526 61.628 62.100 0.089 0.000 0.963 22 T CB 2.327 71.243 68.868 0.078 0.000 0.955 22 T HN 0.664 nan 8.240 nan 0.000 0.449 23 P HA 0.366 nan 4.420 nan 0.000 0.275 23 P C -2.849 174.491 177.300 0.065 0.000 1.266 23 P CA -1.835 61.295 63.100 0.052 0.000 0.793 23 P CB -0.373 31.347 31.700 0.034 0.000 1.074 24 P HA 0.223 nan 4.420 nan 0.000 0.279 24 P C -0.614 176.717 177.300 0.052 0.000 1.239 24 P CA 0.095 63.236 63.100 0.069 0.000 0.789 24 P CB 0.464 32.192 31.700 0.047 0.000 0.933 25 Q N 0.874 120.740 119.800 0.110 0.000 2.278 25 Q HA 0.362 4.702 4.340 -0.000 0.000 0.257 25 Q C -0.190 175.708 176.000 -0.170 0.000 0.928 25 Q CA -0.277 55.538 55.803 0.021 0.000 0.932 25 Q CB 0.994 29.878 28.738 0.243 0.000 1.221 25 Q HN 0.354 nan 8.270 nan 0.000 0.434 26 T N 2.915 117.219 114.554 -0.416 0.000 2.837 26 T HA 0.559 4.909 4.350 -0.000 0.000 0.285 26 T C -0.831 173.360 174.700 -0.847 0.000 0.984 26 T CA -0.182 61.692 62.100 -0.377 0.000 1.049 26 T CB 0.319 69.070 68.868 -0.195 0.000 0.947 26 T HN 0.254 nan 8.240 nan 0.000 0.472 27 F N 1.174 121.099 119.950 -0.043 0.000 2.576 27 F HA 0.491 5.018 4.527 -0.000 0.000 0.313 27 F C 0.307 176.073 175.800 -0.057 0.000 1.078 27 F CA -1.279 56.679 58.000 -0.070 0.000 0.921 27 F CB 1.806 40.721 39.000 -0.142 0.000 1.232 27 F HN 0.227 nan 8.300 nan 0.000 0.459 28 K N 2.250 122.704 120.400 0.090 0.000 2.227 28 K HA 0.656 4.976 4.320 -0.000 0.000 0.280 28 K C -1.006 175.594 176.600 0.000 0.000 1.041 28 K CA -0.625 55.701 56.287 0.066 0.000 0.905 28 K CB 1.448 33.883 32.500 -0.108 0.000 1.068 28 K HN 0.458 nan 8.250 nan 0.000 0.470 29 V N 0.509 120.406 119.914 -0.027 0.000 2.876 29 V HA 0.508 4.628 4.120 -0.000 0.000 0.312 29 V C -0.225 175.719 176.094 -0.250 0.000 1.085 29 V CA -1.144 60.994 62.300 -0.271 0.000 0.945 29 V CB 1.563 33.077 31.823 -0.516 0.000 1.017 29 V HN 0.575 nan 8.190 nan 0.000 0.428 30 I N 3.352 123.666 120.570 -0.426 0.000 2.471 30 I HA 0.256 4.426 4.170 -0.000 0.000 0.286 30 I C -0.515 175.398 176.117 -0.340 0.000 1.079 30 I CA 0.308 61.411 61.300 -0.329 0.000 1.398 30 I CB 0.764 38.376 38.000 -0.648 0.000 1.403 30 I HN 0.594 nan 8.210 nan 0.000 0.530 31 F N 4.467 124.352 119.950 -0.108 0.000 2.404 31 F HA 0.133 4.660 4.527 -0.000 0.000 0.359 31 F C 0.669 176.380 175.800 -0.149 0.000 1.134 31 F CA -0.491 57.419 58.000 -0.151 0.000 1.160 31 F CB 0.122 39.033 39.000 -0.148 0.000 1.186 31 F HN 0.360 nan 8.300 nan 0.000 0.526 32 D N 2.317 122.676 120.400 -0.068 0.000 2.428 32 D HA 0.094 4.734 4.640 -0.000 0.000 0.221 32 D C 1.088 177.375 176.300 -0.021 0.000 1.123 32 D CA -0.182 53.793 54.000 -0.042 0.000 0.869 32 D CB 0.866 41.633 40.800 -0.054 0.000 1.032 32 D HN 0.564 nan 8.370 nan 0.000 0.506 33 T N -0.191 114.334 114.554 -0.049 0.000 3.148 33 T HA 0.105 4.455 4.350 -0.000 0.000 0.253 33 T C 1.649 176.490 174.700 0.235 0.000 1.134 33 T CA 0.136 62.238 62.100 0.003 0.000 1.051 33 T CB 0.198 68.851 68.868 -0.358 0.000 0.959 33 T HN 0.286 nan 8.240 nan 0.000 0.525 34 G N 1.038 109.948 108.800 0.184 0.000 2.985 34 G HA2 0.378 4.338 3.960 -0.000 0.000 0.209 34 G HA3 0.378 4.338 3.960 -0.000 0.000 0.209 34 G C 0.430 175.476 174.900 0.243 0.000 1.165 34 G CA 0.211 45.446 45.100 0.226 0.000 0.776 34 G HN 0.792 nan 8.290 nan 0.000 0.541 35 S N -2.590 113.249 115.700 0.231 0.000 2.688 35 S HA 0.708 5.178 4.470 -0.000 0.000 0.275 35 S C -0.222 174.495 174.600 0.194 0.000 1.175 35 S CA 0.075 58.424 58.200 0.250 0.000 0.818 35 S CB 1.632 65.066 63.200 0.390 0.000 1.157 35 S HN 0.753 nan 8.310 nan 0.000 0.482 36 A N 0.398 123.326 122.820 0.181 0.000 2.674 36 A HA 0.528 4.848 4.320 -0.000 0.000 0.274 36 A C -0.283 177.382 177.584 0.134 0.000 1.065 36 A CA -0.408 51.708 52.037 0.133 0.000 0.978 36 A CB -0.605 18.470 19.000 0.126 0.000 1.242 36 A HN 0.682 nan 8.150 nan 0.000 0.583 37 N N -0.587 118.231 118.700 0.197 0.000 2.404 37 N HA 0.625 5.365 4.740 -0.000 0.000 0.297 37 N C -1.031 174.566 175.510 0.145 0.000 1.163 37 N CA -0.478 52.702 53.050 0.217 0.000 0.864 37 N CB 2.001 40.742 38.487 0.423 0.000 1.247 37 N HN 0.211 nan 8.380 nan 0.000 0.510 38 L N 2.767 124.024 121.223 0.057 0.000 2.295 38 L HA 0.661 5.001 4.340 -0.000 0.000 0.285 38 L C -1.329 175.512 176.870 -0.049 0.000 1.035 38 L CA -0.470 54.321 54.840 -0.080 0.000 0.806 38 L CB 0.192 42.186 42.059 -0.109 0.000 1.214 38 L HN 0.602 nan 8.230 nan 0.000 0.426 39 W N 5.337 126.514 121.300 -0.206 0.000 3.118 39 W HA 0.754 5.414 4.660 -0.000 0.000 0.328 39 W C -1.749 174.592 176.519 -0.297 0.000 1.239 39 W CA -0.970 56.208 57.345 -0.280 0.000 1.176 39 W CB 0.827 30.133 29.460 -0.256 0.000 1.433 39 W HN 0.606 nan 8.180 nan 0.000 0.562 40 V N -1.823 118.101 119.914 0.017 0.000 3.078 40 V HA 0.720 4.840 4.120 -0.000 0.000 0.311 40 V C -2.862 173.311 176.094 0.132 0.000 1.138 40 V CA -2.997 59.211 62.300 -0.152 0.000 1.007 40 V CB 1.784 33.133 31.823 -0.789 0.000 1.045 40 V HN 0.328 nan 8.190 nan 0.000 0.432 41 P HA 0.373 nan 4.420 nan 0.000 0.274 41 P C -0.551 176.822 177.300 0.123 0.000 1.231 41 P CA 0.175 63.359 63.100 0.140 0.000 0.790 41 P CB 1.127 32.927 31.700 0.166 0.000 0.951 42 S N 0.052 115.810 115.700 0.096 0.000 2.621 42 S HA 0.287 4.757 4.470 -0.000 0.000 0.302 42 S C 1.381 176.055 174.600 0.124 0.000 1.093 42 S CA -0.318 57.961 58.200 0.132 0.000 1.017 42 S CB 0.728 63.972 63.200 0.073 0.000 1.077 42 S HN 0.380 nan 8.310 nan 0.000 0.517 43 T N 2.027 116.649 114.554 0.113 0.000 2.881 43 T HA -0.021 4.329 4.350 -0.000 0.000 0.270 43 T C 1.209 175.960 174.700 0.084 0.000 1.068 43 T CA 1.521 63.667 62.100 0.077 0.000 1.131 43 T CB -0.275 68.610 68.868 0.027 0.000 0.871 43 T HN 0.519 nan 8.240 nan 0.000 0.479 44 K N 0.591 121.062 120.400 0.119 0.000 2.486 44 K HA 0.137 4.457 4.320 -0.000 0.000 0.194 44 K C 0.813 177.496 176.600 0.138 0.000 1.033 44 K CA -0.149 56.224 56.287 0.142 0.000 1.004 44 K CB -0.624 32.028 32.500 0.252 0.000 0.798 44 K HN 0.336 nan 8.250 nan 0.000 0.495 45 c N 1.664 120.339 118.600 0.124 0.000 2.590 45 c HA -0.004 4.566 4.570 -0.000 0.000 0.411 45 c C 2.211 176.396 174.090 0.158 0.000 1.420 45 c CA 0.245 56.653 56.329 0.130 0.000 1.643 45 c CB -0.608 41.970 42.510 0.113 0.000 2.528 45 c HN 0.712 nan 8.230 nan 0.000 0.606 46 S N 4.242 120.069 115.700 0.212 0.000 2.327 46 S HA 0.071 4.541 4.470 -0.000 0.000 0.213 46 S C 0.078 174.749 174.600 0.119 0.000 1.032 46 S CA 0.776 59.067 58.200 0.151 0.000 0.960 46 S CB -0.579 62.697 63.200 0.127 0.000 0.900 46 S HN 1.147 nan 8.310 nan 0.000 0.469 47 Y N 0.596 120.911 120.300 0.026 0.000 2.883 47 Y HA -0.107 4.443 4.550 -0.000 0.000 0.071 47 Y C 0.878 176.803 175.900 0.041 0.000 2.067 47 Y CA 0.201 58.322 58.100 0.034 0.000 1.096 47 Y CB -1.947 36.530 38.460 0.029 0.000 1.764 47 Y HN 0.369 nan 8.280 nan 0.000 0.309 48 L N 1.834 123.127 121.223 0.117 0.000 2.051 48 L HA -0.342 3.998 4.340 -0.000 0.000 0.214 48 L C 2.315 179.249 176.870 0.107 0.000 1.076 48 L CA 2.118 57.006 54.840 0.079 0.000 0.758 48 L CB -0.253 41.837 42.059 0.051 0.000 0.890 48 L HN 0.839 nan 8.230 nan 0.000 0.433 49 A N -1.410 121.513 122.820 0.172 0.000 2.032 49 A HA -0.282 4.038 4.320 -0.000 0.000 0.221 49 A C 2.204 179.936 177.584 0.247 0.000 1.165 49 A CA 1.918 54.083 52.037 0.213 0.000 0.645 49 A CB -1.380 17.797 19.000 0.295 0.000 0.807 49 A HN 0.677 nan 8.150 nan 0.000 0.453 50 c N -1.085 117.641 118.600 0.209 0.000 2.472 50 c HA 0.139 4.708 4.570 -0.000 0.000 0.278 50 c C 2.483 176.638 174.090 0.108 0.000 1.447 50 c CA 0.318 56.759 56.329 0.186 0.000 1.773 50 c CB -1.418 41.190 42.510 0.163 0.000 1.793 50 c HN 0.713 nan 8.230 nan 0.000 0.544 51 G N -0.827 108.003 108.800 0.050 0.000 3.141 51 G HA2 0.188 4.148 3.960 -0.000 0.000 0.218 51 G HA3 0.188 4.148 3.960 -0.000 0.000 0.218 51 G C 1.079 175.937 174.900 -0.071 0.000 1.170 51 G CA 0.156 45.257 45.100 0.002 0.000 0.769 51 G HN 0.567 nan 8.290 nan 0.000 0.546 52 I N -0.557 119.914 120.570 -0.166 0.000 4.227 52 I HA 0.275 4.445 4.170 -0.000 0.000 0.334 52 I C 0.154 175.936 176.117 -0.557 0.000 1.341 52 I CA -0.128 60.952 61.300 -0.366 0.000 1.123 52 I CB 0.447 38.186 38.000 -0.435 0.000 1.097 52 I HN 0.047 nan 8.210 nan 0.000 0.399 53 H N -0.682 118.381 119.070 -0.012 0.000 2.797 53 H HA 0.440 4.996 4.556 -0.000 0.000 0.362 53 H C -0.254 175.093 175.328 0.031 0.000 1.183 53 H CA -0.717 55.326 56.048 -0.009 0.000 1.197 53 H CB 1.558 31.325 29.762 0.007 0.000 1.835 53 H HN -0.173 nan 8.280 nan 0.000 0.567 54 S N 1.004 116.820 115.700 0.194 0.000 2.565 54 S HA 0.349 4.819 4.470 -0.000 0.000 0.276 54 S C 0.188 174.993 174.600 0.341 0.000 1.326 54 S CA -0.610 57.674 58.200 0.140 0.000 1.045 54 S CB 0.203 63.368 63.200 -0.059 0.000 0.918 54 S HN 0.215 nan 8.310 nan 0.000 0.505 55 L N 3.002 124.410 121.223 0.308 0.000 2.362 55 L HA 0.427 4.767 4.340 -0.000 0.000 0.275 55 L C -0.715 176.404 176.870 0.415 0.000 0.998 55 L CA -0.961 54.083 54.840 0.340 0.000 0.820 55 L CB 1.054 43.223 42.059 0.183 0.000 1.270 55 L HN 0.648 nan 8.230 nan 0.000 0.415 56 Y N 2.678 123.161 120.300 0.305 0.000 2.442 56 Y HA 0.217 4.767 4.550 -0.000 0.000 0.330 56 Y C 0.027 176.012 175.900 0.142 0.000 1.129 56 Y CA -0.173 58.091 58.100 0.273 0.000 1.365 56 Y CB 0.881 39.350 38.460 0.015 0.000 1.233 56 Y HN 0.544 nan 8.280 nan 0.000 0.529 57 E N 3.526 123.402 120.200 -0.540 0.000 2.183 57 E HA 0.211 4.561 4.350 -0.000 0.000 0.250 57 E C 0.311 176.413 176.600 -0.829 0.000 0.901 57 E CA -0.071 56.017 56.400 -0.520 0.000 0.741 57 E CB 0.486 30.053 29.700 -0.221 0.000 1.182 57 E HN 0.649 nan 8.360 nan 0.000 0.425 58 S N 1.941 117.053 115.700 -0.980 0.000 2.469 58 S HA -0.129 4.341 4.470 -0.000 0.000 0.238 58 S C 1.712 175.984 174.600 -0.548 0.000 0.998 58 S CA 1.038 58.679 58.200 -0.932 0.000 0.957 58 S CB -0.038 62.273 63.200 -1.483 0.000 0.764 58 S HN 0.299 nan 8.310 nan 0.000 0.514 59 S N 1.540 117.023 115.700 -0.361 0.000 2.447 59 S HA -0.026 4.444 4.470 -0.000 0.000 0.233 59 S C 0.950 175.489 174.600 -0.102 0.000 1.006 59 S CA 1.022 59.118 58.200 -0.174 0.000 0.957 59 S CB -0.311 62.808 63.200 -0.135 0.000 0.773 59 S HN 0.563 nan 8.310 nan 0.000 0.507 60 D N 0.414 120.742 120.400 -0.120 0.000 2.369 60 D HA 0.155 4.795 4.640 -0.000 0.000 0.211 60 D C 0.115 176.416 176.300 0.002 0.000 1.077 60 D CA 0.189 54.159 54.000 -0.050 0.000 0.842 60 D CB 0.479 41.245 40.800 -0.057 0.000 0.947 60 D HN 0.192 nan 8.370 nan 0.000 0.509 61 S N 0.103 115.819 115.700 0.026 0.000 2.474 61 S HA 0.229 4.699 4.470 -0.000 0.000 0.321 61 S C 1.243 175.938 174.600 0.157 0.000 1.080 61 S CA -0.557 57.719 58.200 0.128 0.000 1.106 61 S CB 1.191 64.537 63.200 0.244 0.000 0.984 61 S HN 0.028 nan 8.310 nan 0.000 0.464 62 S N 3.348 119.122 115.700 0.124 0.000 2.481 62 S HA -0.059 4.411 4.470 -0.000 0.000 0.231 62 S C 1.399 176.076 174.600 0.128 0.000 0.996 62 S CA 0.842 59.109 58.200 0.112 0.000 0.942 62 S CB -0.407 62.837 63.200 0.074 0.000 0.768 62 S HN 0.823 nan 8.310 nan 0.000 0.520 63 S N -0.434 115.358 115.700 0.153 0.000 2.556 63 S HA 0.217 4.687 4.470 -0.000 0.000 0.216 63 S C 0.269 174.975 174.600 0.177 0.000 0.970 63 S CA -0.718 57.561 58.200 0.131 0.000 0.912 63 S CB -0.808 62.456 63.200 0.108 0.000 0.790 63 S HN 0.580 nan 8.310 nan 0.000 0.504 64 Y N 3.672 124.053 120.300 0.135 0.000 2.712 64 Y HA 0.345 4.895 4.550 -0.000 0.000 0.333 64 Y C -0.063 175.901 175.900 0.107 0.000 1.225 64 Y CA -0.348 57.855 58.100 0.172 0.000 1.499 64 Y CB 0.184 38.762 38.460 0.197 0.000 1.288 64 Y HN 0.126 nan 8.280 nan 0.000 0.575 65 M N 6.386 125.597 119.600 -0.648 0.000 2.197 65 M HA 0.212 4.692 4.480 -0.000 0.000 0.301 65 M C -0.519 175.240 176.300 -0.901 0.000 0.987 65 M CA -0.645 54.275 55.300 -0.632 0.000 0.921 65 M CB 1.837 34.279 32.600 -0.265 0.000 1.569 65 M HN 0.746 nan 8.290 nan 0.000 0.431 66 E N 2.127 121.882 120.200 -0.741 0.000 2.398 66 E HA 0.011 4.361 4.350 -0.000 0.000 0.263 66 E C -0.133 176.364 176.600 -0.171 0.000 1.046 66 E CA 0.367 56.553 56.400 -0.357 0.000 0.908 66 E CB 0.989 30.634 29.700 -0.091 0.000 0.963 66 E HN 0.733 nan 8.360 nan 0.000 0.431 67 N N 1.862 120.532 118.700 -0.051 0.000 2.995 67 N HA 0.038 4.778 4.740 -0.000 0.000 0.254 67 N C 0.917 176.441 175.510 0.023 0.000 0.967 67 N CA 1.151 54.187 53.050 -0.023 0.000 1.054 67 N CB 0.342 38.807 38.487 -0.037 0.000 1.615 67 N HN 0.678 nan 8.380 nan 0.000 0.766 68 G N 1.245 110.106 108.800 0.102 0.000 2.205 68 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.261 68 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.261 68 G C -0.333 174.616 174.900 0.083 0.000 0.980 68 G CA 0.623 45.751 45.100 0.046 0.000 0.632 68 G HN 0.522 nan 8.290 nan 0.000 0.533 69 D N 0.974 121.425 120.400 0.086 0.000 2.378 69 D HA 0.385 5.025 4.640 -0.000 0.000 0.238 69 D C 0.661 177.043 176.300 0.136 0.000 1.180 69 D CA 0.063 54.112 54.000 0.080 0.000 0.895 69 D CB 0.457 41.294 40.800 0.061 0.000 1.192 69 D HN 0.350 nan 8.370 nan 0.000 0.438 70 D N -0.367 120.097 120.400 0.106 0.000 2.472 70 D HA 0.015 4.655 4.640 -0.000 0.000 0.237 70 D C -1.070 175.321 176.300 0.151 0.000 1.141 70 D CA 0.272 54.338 54.000 0.110 0.000 0.875 70 D CB 0.179 41.004 40.800 0.041 0.000 1.192 70 D HN 0.116 nan 8.370 nan 0.000 0.450 71 F N 3.044 122.969 119.950 -0.042 0.000 2.500 71 F HA 0.396 4.923 4.527 -0.000 0.000 0.349 71 F C -1.172 174.529 175.800 -0.164 0.000 1.127 71 F CA -0.494 57.445 58.000 -0.102 0.000 0.998 71 F CB 1.405 40.323 39.000 -0.136 0.000 1.237 71 F HN 0.156 nan 8.300 nan 0.000 0.439 72 T N 7.994 122.130 114.554 -0.696 0.000 2.809 72 T HA 0.580 4.930 4.350 -0.000 0.000 0.284 72 T C -1.013 173.140 174.700 -0.912 0.000 0.992 72 T CA -0.443 61.228 62.100 -0.715 0.000 0.957 72 T CB 1.188 69.826 68.868 -0.382 0.000 0.942 72 T HN 0.640 nan 8.240 nan 0.000 0.439 73 I N 2.738 122.660 120.570 -1.080 0.000 2.686 73 I HA 0.562 4.732 4.170 -0.000 0.000 0.295 73 I C -1.455 174.081 176.117 -0.968 0.000 1.114 73 I CA -0.921 59.824 61.300 -0.925 0.000 1.038 73 I CB 1.881 39.325 38.000 -0.928 0.000 1.238 73 I HN 0.677 nan 8.210 nan 0.000 0.420 74 H N 5.635 124.397 119.070 -0.513 0.000 2.495 74 H HA 0.573 5.129 4.556 -0.000 0.000 0.348 74 H C -1.559 173.536 175.328 -0.387 0.000 1.113 74 H CA -0.345 55.492 56.048 -0.352 0.000 1.195 74 H CB 1.310 30.967 29.762 -0.176 0.000 1.521 74 H HN 0.335 nan 8.280 nan 0.000 0.509 75 Y N -0.428 119.964 120.300 0.153 0.000 2.598 75 Y HA 0.370 4.920 4.550 -0.000 0.000 0.340 75 Y C 1.737 177.715 175.900 0.131 0.000 1.038 75 Y CA -0.763 57.430 58.100 0.155 0.000 1.100 75 Y CB 1.342 39.927 38.460 0.207 0.000 1.281 75 Y HN 0.834 nan 8.280 nan 0.000 0.488 76 G N -0.202 108.770 108.800 0.288 0.000 2.469 76 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 76 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 76 G C 1.415 176.412 174.900 0.162 0.000 1.136 76 G CA 1.538 46.735 45.100 0.162 0.000 0.759 76 G HN 0.551 nan 8.290 nan 0.000 0.562 77 S N -0.262 115.556 115.700 0.197 0.000 2.527 77 S HA 0.425 4.895 4.470 -0.000 0.000 0.222 77 S C 0.860 175.581 174.600 0.202 0.000 0.985 77 S CA 0.735 59.018 58.200 0.139 0.000 0.921 77 S CB 0.055 63.279 63.200 0.040 0.000 0.772 77 S HN 1.063 nan 8.310 nan 0.000 0.529 78 G N 0.641 109.613 108.800 0.288 0.000 2.361 78 G HA2 0.208 4.168 3.960 -0.000 0.000 0.305 78 G HA3 0.208 4.168 3.960 -0.000 0.000 0.305 78 G C -1.416 173.632 174.900 0.248 0.000 1.367 78 G CA -1.115 44.138 45.100 0.253 0.000 0.951 78 G HN 0.198 nan 8.290 nan 0.000 0.615 79 R N -0.303 120.259 120.500 0.104 0.000 2.407 79 R HA 0.743 5.083 4.340 -0.000 0.000 0.303 79 R C -0.926 175.250 176.300 -0.208 0.000 0.981 79 R CA -0.585 55.431 56.100 -0.140 0.000 0.905 79 R CB 1.704 31.883 30.300 -0.202 0.000 1.099 79 R HN 0.465 nan 8.270 nan 0.000 0.459 80 V N 3.936 123.609 119.914 -0.403 0.000 2.680 80 V HA 0.502 4.622 4.120 -0.000 0.000 0.309 80 V C -0.526 175.216 176.094 -0.587 0.000 1.052 80 V CA -0.742 61.226 62.300 -0.553 0.000 0.908 80 V CB 2.015 33.370 31.823 -0.780 0.000 1.001 80 V HN 0.776 nan 8.190 nan 0.000 0.431 81 K N 1.251 121.364 120.400 -0.479 0.000 2.508 81 K HA 0.828 5.148 4.320 -0.000 0.000 0.260 81 K C -0.138 176.356 176.600 -0.178 0.000 0.949 81 K CA 0.068 56.157 56.287 -0.330 0.000 0.834 81 K CB 2.532 34.875 32.500 -0.262 0.000 1.365 81 K HN 0.922 nan 8.250 nan 0.000 0.437 82 G N 1.099 109.895 108.800 -0.006 0.000 2.565 82 G HA2 0.416 4.376 3.960 -0.000 0.000 0.142 82 G HA3 0.416 4.376 3.960 -0.000 0.000 0.142 82 G C -1.884 173.104 174.900 0.147 0.000 1.181 82 G CA -0.429 44.678 45.100 0.012 0.000 1.066 82 G HN 0.559 nan 8.290 nan 0.000 0.530 83 F N -0.661 119.321 119.950 0.054 0.000 2.645 83 F HA 0.834 5.361 4.527 -0.000 0.000 0.310 83 F C -0.996 174.766 175.800 -0.064 0.000 1.102 83 F CA -1.556 56.461 58.000 0.029 0.000 0.952 83 F CB 1.004 40.008 39.000 0.008 0.000 1.326 83 F HN 0.436 nan 8.300 nan 0.000 0.456 84 L N 2.215 123.499 121.223 0.102 0.000 2.350 84 L HA 0.663 5.003 4.340 -0.000 0.000 0.275 84 L C 0.084 176.920 176.870 -0.058 0.000 1.099 84 L CA -0.310 54.453 54.840 -0.128 0.000 0.808 84 L CB 1.402 43.420 42.059 -0.069 0.000 1.149 84 L HN 0.779 nan 8.230 nan 0.000 0.442 85 S N 0.895 116.350 115.700 -0.408 0.000 2.632 85 S HA 0.496 4.966 4.470 -0.000 0.000 0.289 85 S C -1.203 173.081 174.600 -0.526 0.000 1.115 85 S CA -0.669 57.321 58.200 -0.349 0.000 0.889 85 S CB 2.415 65.462 63.200 -0.254 0.000 1.116 85 S HN 0.607 nan 8.310 nan 0.000 0.486 86 Q N 1.264 120.907 119.800 -0.261 0.000 2.375 86 Q HA 0.645 4.985 4.340 -0.000 0.000 0.271 86 Q C -2.067 174.007 176.000 0.124 0.000 1.074 86 Q CA -0.506 55.238 55.803 -0.099 0.000 0.808 86 Q CB 1.849 30.528 28.738 -0.098 0.000 1.327 86 Q HN 0.626 nan 8.270 nan 0.000 0.441 87 D N 0.293 120.857 120.400 0.272 0.000 2.692 87 D HA 0.278 4.918 4.640 -0.000 0.000 0.290 87 D C -1.349 175.024 176.300 0.122 0.000 1.281 87 D CA -0.337 53.815 54.000 0.253 0.000 0.804 87 D CB 2.377 43.422 40.800 0.408 0.000 1.331 87 D HN 0.479 nan 8.370 nan 0.000 0.432 88 S N 0.019 115.767 115.700 0.079 0.000 2.528 88 S HA 0.495 4.965 4.470 -0.000 0.000 0.277 88 S C -0.276 174.315 174.600 -0.016 0.000 1.297 88 S CA -0.441 57.770 58.200 0.018 0.000 1.052 88 S CB 0.823 64.041 63.200 0.030 0.000 0.917 88 S HN 0.225 nan 8.310 nan 0.000 0.492 89 V N 3.956 123.845 119.914 -0.043 0.000 2.487 89 V HA 0.412 4.532 4.120 -0.000 0.000 0.298 89 V C -0.091 175.987 176.094 -0.026 0.000 1.028 89 V CA -0.656 61.601 62.300 -0.071 0.000 0.860 89 V CB 2.071 33.826 31.823 -0.114 0.000 0.991 89 V HN 0.874 nan 8.190 nan 0.000 0.427 90 T N 4.443 118.994 114.554 -0.005 0.000 2.779 90 T HA 0.604 4.954 4.350 -0.000 0.000 0.280 90 T C -0.699 174.026 174.700 0.043 0.000 0.987 90 T CA -0.386 61.727 62.100 0.022 0.000 0.966 90 T CB 1.588 70.473 68.868 0.028 0.000 0.933 90 T HN 0.536 nan 8.240 nan 0.000 0.442 91 V N 2.808 122.760 119.914 0.064 0.000 2.623 91 V HA 0.677 4.797 4.120 -0.000 0.000 0.304 91 V C 0.530 176.683 176.094 0.098 0.000 1.054 91 V CA 0.411 62.776 62.300 0.107 0.000 0.882 91 V CB 0.996 32.914 31.823 0.158 0.000 1.002 91 V HN 1.169 nan 8.190 nan 0.000 0.424 92 G N 4.423 113.276 108.800 0.089 0.000 2.198 92 G HA2 0.033 3.993 3.960 -0.000 0.000 0.260 92 G HA3 0.033 3.993 3.960 -0.000 0.000 0.260 92 G C 1.470 176.406 174.900 0.059 0.000 1.025 92 G CA 0.913 46.053 45.100 0.067 0.000 0.769 92 G HN 2.659 nan 8.290 nan 0.000 0.507 93 G N -1.637 107.195 108.800 0.055 0.000 2.168 93 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.263 93 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.263 93 G C 0.324 175.248 174.900 0.039 0.000 0.977 93 G CA 0.656 45.782 45.100 0.044 0.000 0.659 93 G HN 1.456 nan 8.290 nan 0.000 0.533 94 I N 1.501 122.097 120.570 0.043 0.000 2.339 94 I HA 0.403 4.573 4.170 -0.000 0.000 0.290 94 I C 0.107 176.241 176.117 0.028 0.000 0.994 94 I CA -0.561 60.760 61.300 0.035 0.000 1.191 94 I CB 1.926 39.953 38.000 0.045 0.000 1.343 94 I HN -0.044 nan 8.210 nan 0.000 0.458 95 T N 6.418 120.980 114.554 0.014 0.000 2.767 95 T HA 0.540 4.890 4.350 -0.000 0.000 0.284 95 T C -0.216 174.472 174.700 -0.021 0.000 0.973 95 T CA -0.504 61.596 62.100 0.000 0.000 0.996 95 T CB 1.268 70.137 68.868 0.002 0.000 0.927 95 T HN 0.434 nan 8.240 nan 0.000 0.456 96 V N 1.261 121.150 119.914 -0.042 0.000 2.823 96 V HA 0.780 4.900 4.120 -0.000 0.000 0.312 96 V C 0.101 176.110 176.094 -0.142 0.000 1.072 96 V CA -0.835 61.399 62.300 -0.109 0.000 0.937 96 V CB 1.801 33.569 31.823 -0.091 0.000 1.013 96 V HN 0.723 nan 8.190 nan 0.000 0.430 100 T N 4.331 118.966 114.554 0.135 0.000 2.744 100 T HA 0.756 5.106 4.350 -0.000 0.000 0.291 100 T C -0.895 173.824 174.700 0.031 0.000 0.957 100 T CA -0.128 61.985 62.100 0.022 0.000 1.002 100 T CB -0.247 68.619 68.868 -0.002 0.000 0.919 100 T HN 0.389 nan 8.240 nan 0.000 0.468 101 F N 0.075 119.917 119.950 -0.180 0.000 2.613 101 F HA 0.847 5.374 4.527 -0.000 0.000 0.314 101 F C 0.088 175.600 175.800 -0.481 0.000 1.075 101 F CA -1.614 56.201 58.000 -0.309 0.000 0.945 101 F CB 0.880 39.688 39.000 -0.321 0.000 1.310 101 F HN 0.572 nan 8.300 nan 0.000 0.467 102 G N 0.578 108.970 108.800 -0.680 0.000 2.377 102 G HA2 0.408 4.368 3.960 -0.000 0.000 0.299 102 G HA3 0.408 4.368 3.960 -0.000 0.000 0.299 102 G C -1.135 173.495 174.900 -0.449 0.000 1.150 102 G CA -0.679 43.858 45.100 -0.938 0.000 0.847 102 G HN 0.742 nan 8.290 nan 0.000 0.501 103 E N 1.454 121.301 120.200 -0.589 0.000 1.941 103 E HA 0.178 4.528 4.350 -0.000 0.000 0.275 103 E C -0.241 176.090 176.600 -0.449 0.000 1.113 103 E CA -0.252 55.862 56.400 -0.477 0.000 0.878 103 E CB 1.367 30.565 29.700 -0.837 0.000 1.070 103 E HN 0.133 nan 8.360 nan 0.000 0.399 104 V N 3.368 123.151 119.914 -0.218 0.000 2.508 104 V HA 0.003 4.123 4.120 -0.000 0.000 0.281 104 V C 1.376 177.371 176.094 -0.164 0.000 1.041 104 V CA 0.494 62.656 62.300 -0.230 0.000 1.016 104 V CB 1.149 32.742 31.823 -0.383 0.000 0.984 104 V HN 0.771 nan 8.190 nan 0.000 0.478 105 T N 0.723 115.183 114.554 -0.156 0.000 2.975 105 T HA 0.165 4.515 4.350 -0.000 0.000 0.257 105 T C 0.425 174.985 174.700 -0.234 0.000 1.003 105 T CA -0.057 62.003 62.100 -0.067 0.000 0.932 105 T CB 0.170 69.082 68.868 0.073 0.000 1.087 105 T HN 0.565 nan 8.240 nan 0.000 0.512 106 Q N 0.739 120.248 119.800 -0.486 0.000 2.397 106 Q HA 0.592 4.932 4.340 -0.000 0.000 0.260 106 Q C -2.078 173.422 176.000 -0.834 0.000 1.002 106 Q CA -0.905 54.297 55.803 -1.001 0.000 0.716 106 Q CB 1.187 29.568 28.738 -0.595 0.000 1.258 106 Q HN 0.265 nan 8.270 nan 0.000 0.477 107 L N 6.518 127.205 121.223 -0.893 0.000 2.442 107 L HA 0.542 4.882 4.340 -0.000 0.000 0.261 107 L C -2.541 174.284 176.870 -0.075 0.000 1.000 107 L CA -1.855 52.713 54.840 -0.453 0.000 0.882 107 L CB 1.468 43.345 42.059 -0.305 0.000 1.207 107 L HN 0.510 nan 8.230 nan 0.000 0.443 108 P HA -0.026 nan 4.420 nan 0.000 0.264 108 P C 1.032 178.525 177.300 0.321 0.000 1.183 108 P CA -0.041 63.217 63.100 0.264 0.000 0.763 108 P CB 0.833 32.682 31.700 0.248 0.000 0.807 109 L N 4.276 125.653 121.223 0.257 0.000 2.013 109 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 109 L C 0.943 177.900 176.870 0.145 0.000 1.073 109 L CA 1.892 56.843 54.840 0.186 0.000 0.753 109 L CB -0.200 41.935 42.059 0.127 0.000 0.890 109 L HN 0.292 nan 8.230 nan 0.000 0.432 110 I N 0.986 121.630 120.570 0.122 0.000 2.312 110 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 110 I C -1.633 174.496 176.117 0.020 0.000 1.008 110 I CA -1.586 59.748 61.300 0.056 0.000 1.226 110 I CB 0.784 38.818 38.000 0.055 0.000 1.371 110 I HN 0.170 nan 8.210 nan 0.000 0.468 111 P HA 0.147 nan 4.420 nan 0.000 0.275 111 P C 1.258 178.400 177.300 -0.264 0.000 1.310 111 P CA 0.194 63.155 63.100 -0.231 0.000 0.904 111 P CB 0.235 31.726 31.700 -0.349 0.000 1.381 112 F N -0.404 119.574 119.950 0.046 0.000 2.307 112 F HA -0.009 4.518 4.527 -0.000 0.000 0.301 112 F C 2.542 178.372 175.800 0.050 0.000 1.076 112 F CA 0.972 58.977 58.000 0.010 0.000 1.383 112 F CB -0.926 38.089 39.000 0.025 0.000 1.055 112 F HN -0.122 nan 8.300 nan 0.000 0.526 113 M N -0.203 119.494 119.600 0.161 0.000 2.394 113 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 113 M C 1.531 177.839 176.300 0.013 0.000 1.073 113 M CA 1.267 56.625 55.300 0.097 0.000 1.111 113 M CB -0.124 32.512 32.600 0.059 0.000 1.401 113 M HN 0.236 nan 8.290 nan 0.000 0.448 114 L N -0.330 120.879 121.223 -0.022 0.000 2.558 114 L HA 0.200 4.540 4.340 -0.000 0.000 0.225 114 L C 0.943 177.733 176.870 -0.134 0.000 1.128 114 L CA -0.606 54.201 54.840 -0.054 0.000 0.868 114 L CB -0.509 41.533 42.059 -0.029 0.000 1.006 114 L HN 0.097 nan 8.230 nan 0.000 0.454 115 A N -0.038 122.658 122.820 -0.206 0.000 2.401 115 A HA 0.200 4.520 4.320 -0.000 0.000 0.259 115 A C 0.870 178.204 177.584 -0.416 0.000 1.103 115 A CA -0.291 51.426 52.037 -0.533 0.000 0.789 115 A CB 0.586 18.913 19.000 -1.122 0.000 1.035 115 A HN 0.169 nan 8.150 nan 0.000 0.491 116 Q N 0.983 120.468 119.800 -0.525 0.000 2.402 116 Q HA 0.093 4.433 4.340 -0.000 0.000 0.206 116 Q C 0.034 175.672 176.000 -0.602 0.000 0.919 116 Q CA 0.445 55.940 55.803 -0.514 0.000 0.923 116 Q CB -0.113 28.257 28.738 -0.613 0.000 1.048 116 Q HN 0.822 nan 8.270 nan 0.000 0.515 117 F N -0.212 119.388 119.950 -0.585 0.000 2.382 117 F HA 0.332 4.859 4.527 -0.000 0.000 0.331 117 F C 0.841 176.409 175.800 -0.388 0.000 1.121 117 F CA -0.845 56.790 58.000 -0.607 0.000 1.183 117 F CB 0.688 39.424 39.000 -0.439 0.000 1.207 117 F HN -0.277 nan 8.300 nan 0.000 0.555 118 D N 1.100 121.411 120.400 -0.148 0.000 2.149 118 D HA 0.206 4.846 4.640 -0.000 0.000 0.206 118 D C 0.912 177.053 176.300 -0.266 0.000 0.967 118 D CA 1.324 55.204 54.000 -0.201 0.000 0.848 118 D CB 0.140 40.997 40.800 0.096 0.000 0.998 118 D HN 0.764 nan 8.370 nan 0.000 0.474 119 G N -0.634 107.995 108.800 -0.285 0.000 2.782 119 G HA2 0.510 4.470 3.960 -0.000 0.000 0.304 119 G HA3 0.510 4.470 3.960 -0.000 0.000 0.304 119 G C -1.663 172.695 174.900 -0.904 0.000 1.315 119 G CA -0.390 44.158 45.100 -0.920 0.000 0.791 119 G HN -0.040 nan 8.290 nan 0.000 0.519 120 V N 0.204 119.368 119.914 -1.251 0.000 2.638 120 V HA 0.549 4.669 4.120 -0.000 0.000 0.306 120 V C -0.680 175.031 176.094 -0.639 0.000 1.052 120 V CA -0.572 61.223 62.300 -0.842 0.000 0.885 120 V CB 1.767 33.202 31.823 -0.646 0.000 0.999 120 V HN 0.678 nan 8.190 nan 0.000 0.424 121 L N 4.151 125.045 121.223 -0.548 0.000 2.297 121 L HA 0.743 5.083 4.340 -0.000 0.000 0.277 121 L C 0.794 177.511 176.870 -0.256 0.000 1.040 121 L CA -0.085 54.495 54.840 -0.433 0.000 0.867 121 L CB 0.409 42.082 42.059 -0.645 0.000 1.244 121 L HN 0.837 nan 8.230 nan 0.000 0.433 122 G N 4.460 113.200 108.800 -0.101 0.000 2.406 122 G HA2 0.265 4.225 3.960 -0.000 0.000 0.251 122 G HA3 0.265 4.225 3.960 -0.000 0.000 0.251 122 G C 0.406 175.277 174.900 -0.048 0.000 1.271 122 G CA -0.509 44.580 45.100 -0.019 0.000 0.859 122 G HN 0.574 nan 8.290 nan 0.000 0.540 123 M N 2.783 122.339 119.600 -0.074 0.000 2.576 123 M HA 0.205 4.685 4.480 -0.000 0.000 0.322 123 M C 1.230 177.558 176.300 0.048 0.000 1.184 123 M CA -0.565 54.617 55.300 -0.197 0.000 0.967 123 M CB 0.290 32.554 32.600 -0.559 0.000 1.372 123 M HN 0.576 nan 8.290 nan 0.000 0.509 124 G N 0.274 109.150 108.800 0.127 0.000 2.504 124 G HA2 0.497 4.457 3.960 -0.000 0.000 0.257 124 G HA3 0.497 4.457 3.960 -0.000 0.000 0.257 124 G C -0.715 174.141 174.900 -0.073 0.000 1.451 124 G CA -0.395 44.809 45.100 0.173 0.000 1.059 124 G HN 0.180 nan 8.290 nan 0.000 0.550 125 F N -0.415 119.531 119.950 -0.007 0.000 2.432 125 F HA 0.416 4.943 4.527 -0.000 0.000 0.329 125 F C -1.230 174.567 175.800 -0.005 0.000 1.076 125 F CA -2.004 55.972 58.000 -0.041 0.000 1.018 125 F CB 1.945 40.852 39.000 -0.153 0.000 1.201 125 F HN 0.146 nan 8.300 nan 0.000 0.489 126 P HA -0.215 nan 4.420 nan 0.000 0.217 126 P C 1.232 178.583 177.300 0.086 0.000 1.148 126 P CA 2.057 65.211 63.100 0.089 0.000 0.828 126 P CB 0.013 31.751 31.700 0.064 0.000 0.783 127 A N -0.530 122.346 122.820 0.093 0.000 2.070 127 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 127 A C 1.988 179.602 177.584 0.050 0.000 1.159 127 A CA 1.376 53.440 52.037 0.045 0.000 0.656 127 A CB -0.996 18.004 19.000 0.001 0.000 0.800 127 A HN 0.281 nan 8.150 nan 0.000 0.453 128 Q N -0.627 119.226 119.800 0.089 0.000 2.392 128 Q HA 0.331 4.671 4.340 -0.000 0.000 0.203 128 Q C 0.577 176.628 176.000 0.086 0.000 0.917 128 Q CA 0.133 55.986 55.803 0.084 0.000 0.939 128 Q CB 0.098 28.911 28.738 0.125 0.000 1.063 128 Q HN 0.589 nan 8.270 nan 0.000 0.516 129 A N 1.131 124.003 122.820 0.087 0.000 2.409 129 A HA 0.296 4.616 4.320 -0.000 0.000 0.267 129 A C 0.189 177.824 177.584 0.084 0.000 1.127 129 A CA -0.344 51.752 52.037 0.098 0.000 0.795 129 A CB 0.372 19.425 19.000 0.088 0.000 1.061 129 A HN 0.071 nan 8.150 nan 0.000 0.502 130 V N 2.725 122.698 119.914 0.098 0.000 2.763 130 V HA 0.390 4.510 4.120 -0.000 0.000 0.306 130 V C 1.675 177.831 176.094 0.103 0.000 1.059 130 V CA 1.607 63.944 62.300 0.061 0.000 1.138 130 V CB 0.539 32.356 31.823 -0.010 0.000 0.940 130 V HN 1.897 nan 8.190 nan 0.000 0.489 131 G N 3.403 112.243 108.800 0.065 0.000 2.162 131 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.260 131 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.260 131 G C 1.092 176.024 174.900 0.054 0.000 0.976 131 G CA 0.366 45.507 45.100 0.068 0.000 0.655 131 G HN 2.352 nan 8.290 nan 0.000 0.533 132 G N -1.668 107.161 108.800 0.049 0.000 2.258 132 G HA2 0.068 4.028 3.960 -0.000 0.000 0.274 132 G HA3 0.068 4.028 3.960 -0.000 0.000 0.274 132 G C 0.980 175.901 174.900 0.036 0.000 1.021 132 G CA 1.334 46.456 45.100 0.036 0.000 0.798 132 G HN 2.337 nan 8.290 nan 0.000 0.507 133 V N 0.002 119.946 119.914 0.051 0.000 2.546 133 V HA 0.697 4.817 4.120 -0.000 0.000 0.284 133 V C 0.856 176.961 176.094 0.017 0.000 1.050 133 V CA 0.297 62.623 62.300 0.045 0.000 0.981 133 V CB 1.029 32.889 31.823 0.062 0.000 0.990 133 V HN 0.433 nan 8.190 nan 0.000 0.474 134 T N 9.479 124.010 114.554 -0.038 0.000 2.871 134 T HA 0.184 4.534 4.350 -0.000 0.000 0.296 134 T C -2.325 172.276 174.700 -0.164 0.000 0.998 134 T CA 0.171 62.158 62.100 -0.187 0.000 1.162 134 T CB 0.425 69.007 68.868 -0.478 0.000 0.947 134 T HN 0.754 nan 8.240 nan 0.000 0.536 135 P HA 0.170 nan 4.420 nan 0.000 0.274 135 P C 1.107 178.403 177.300 -0.008 0.000 1.237 135 P CA -0.525 62.566 63.100 -0.014 0.000 0.793 135 P CB 0.540 32.252 31.700 0.020 0.000 0.977 136 V N 1.422 121.386 119.914 0.084 0.000 2.252 136 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 136 V C 1.970 178.151 176.094 0.145 0.000 1.056 136 V CA 2.046 64.436 62.300 0.150 0.000 1.022 136 V CB -1.300 30.577 31.823 0.090 0.000 0.641 136 V HN 0.545 nan 8.190 nan 0.000 0.445 137 F N 1.341 121.272 119.950 -0.031 0.000 2.161 137 F HA -0.200 4.327 4.527 -0.000 0.000 0.300 137 F C 1.998 177.799 175.800 0.002 0.000 1.089 137 F CA 2.063 60.044 58.000 -0.033 0.000 1.282 137 F CB -0.537 38.400 39.000 -0.105 0.000 1.010 137 F HN 0.286 nan 8.300 nan 0.000 0.485 138 D N -1.797 118.584 120.400 -0.031 0.000 2.178 138 D HA -0.172 4.468 4.640 -0.000 0.000 0.201 138 D C 1.854 178.066 176.300 -0.148 0.000 0.980 138 D CA 1.544 55.468 54.000 -0.127 0.000 0.842 138 D CB -0.175 40.552 40.800 -0.121 0.000 0.948 138 D HN 0.455 nan 8.370 nan 0.000 0.472 139 H N -0.527 118.505 119.070 -0.064 0.000 2.395 139 H HA 0.062 4.618 4.556 -0.000 0.000 0.299 139 H C 1.931 177.195 175.328 -0.106 0.000 1.070 139 H CA 0.585 56.597 56.048 -0.060 0.000 1.356 139 H CB 0.215 29.960 29.762 -0.027 0.000 1.401 139 H HN 0.122 nan 8.280 nan 0.000 0.524 140 I N 0.317 120.866 120.570 -0.035 0.000 2.315 140 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 140 I C 1.952 177.938 176.117 -0.220 0.000 1.117 140 I CA 0.889 62.113 61.300 -0.127 0.000 1.404 140 I CB -0.148 37.753 38.000 -0.164 0.000 1.071 140 I HN 0.254 nan 8.210 nan 0.000 0.419 141 L N -0.088 120.913 121.223 -0.370 0.000 2.079 141 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 141 L C 2.679 179.477 176.870 -0.120 0.000 1.081 141 L CA 1.227 55.891 54.840 -0.293 0.000 0.752 141 L CB -0.369 41.514 42.059 -0.294 0.000 0.896 141 L HN 0.192 nan 8.230 nan 0.000 0.433 142 S N -0.580 115.075 115.700 -0.074 0.000 2.383 142 S HA -0.194 4.276 4.470 -0.000 0.000 0.227 142 S C 1.660 176.253 174.600 -0.012 0.000 1.026 142 S CA 1.139 59.328 58.200 -0.017 0.000 0.981 142 S CB -0.112 63.106 63.200 0.031 0.000 0.818 142 S HN 0.555 nan 8.310 nan 0.000 0.472 143 Q N 0.461 120.250 119.800 -0.018 0.000 2.482 143 Q HA 0.235 4.575 4.340 -0.000 0.000 0.209 143 Q C 0.986 176.977 176.000 -0.015 0.000 0.961 143 Q CA 0.376 56.172 55.803 -0.011 0.000 0.945 143 Q CB -0.321 28.411 28.738 -0.009 0.000 1.012 143 Q HN 0.446 nan 8.270 nan 0.000 0.515 144 G N 1.820 110.605 108.800 -0.026 0.000 2.366 144 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.299 144 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.299 144 G C 0.599 175.490 174.900 -0.015 0.000 1.020 144 G CA 0.511 45.598 45.100 -0.022 0.000 1.026 144 G HN 0.502 nan 8.290 nan 0.000 0.512 145 V N -2.962 116.941 119.914 -0.018 0.000 3.621 145 V HA 0.477 4.597 4.120 -0.000 0.000 0.263 145 V C 1.509 177.609 176.094 0.011 0.000 1.272 145 V CA 0.142 62.442 62.300 -0.001 0.000 1.080 145 V CB -0.083 31.743 31.823 0.004 0.000 0.816 145 V HN 0.376 nan 8.190 nan 0.000 0.451 146 L N 1.789 123.019 121.223 0.011 0.000 2.456 146 L HA 0.218 4.558 4.340 -0.000 0.000 0.272 146 L C 1.845 178.736 176.870 0.035 0.000 1.189 146 L CA 0.255 55.120 54.840 0.042 0.000 0.846 146 L CB 0.753 42.851 42.059 0.065 0.000 1.111 146 L HN 0.256 nan 8.230 nan 0.000 0.475 147 K N 1.892 122.320 120.400 0.047 0.000 2.097 147 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 147 K C 0.204 176.815 176.600 0.018 0.000 1.050 147 K CA 1.216 57.520 56.287 0.029 0.000 0.938 147 K CB 0.347 32.868 32.500 0.036 0.000 0.718 147 K HN 0.577 nan 8.250 nan 0.000 0.442 148 E N 0.023 120.248 120.200 0.042 0.000 2.392 148 E HA 0.178 4.528 4.350 -0.000 0.000 0.269 148 E C -1.110 175.552 176.600 0.103 0.000 0.924 148 E CA -0.832 55.586 56.400 0.030 0.000 0.784 148 E CB 1.804 31.517 29.700 0.021 0.000 1.292 148 E HN 0.080 nan 8.360 nan 0.000 0.447 149 K N 1.061 121.533 120.400 0.120 0.000 3.006 149 K HA 0.220 4.540 4.320 -0.000 0.000 0.262 149 K C 0.137 176.948 176.600 0.353 0.000 1.289 149 K CA -0.112 56.320 56.287 0.242 0.000 1.245 149 K CB -0.187 32.448 32.500 0.226 0.000 1.614 149 K HN 0.266 nan 8.250 nan 0.000 0.322 150 V N -1.771 118.341 119.914 0.331 0.000 3.130 150 V HA 0.783 4.903 4.120 -0.000 0.000 0.310 150 V C -1.343 174.884 176.094 0.221 0.000 1.158 150 V CA -1.283 61.124 62.300 0.179 0.000 1.029 150 V CB 1.499 33.322 31.823 0.001 0.000 1.057 150 V HN 0.312 nan 8.190 nan 0.000 0.436 151 F N 1.317 121.207 119.950 -0.099 0.000 2.576 151 F HA 0.984 5.511 4.527 -0.000 0.000 0.313 151 F C -0.338 175.392 175.800 -0.116 0.000 1.078 151 F CA -0.273 57.617 58.000 -0.183 0.000 0.921 151 F CB 1.680 40.386 39.000 -0.489 0.000 1.232 151 F HN 0.897 nan 8.300 nan 0.000 0.459 152 S N 1.341 117.071 115.700 0.050 0.000 2.627 152 S HA 0.911 5.381 4.470 -0.000 0.000 0.283 152 S C -1.676 172.863 174.600 -0.102 0.000 1.127 152 S CA -0.843 57.313 58.200 -0.074 0.000 0.863 152 S CB 1.814 65.002 63.200 -0.021 0.000 1.121 152 S HN 0.822 nan 8.310 nan 0.000 0.479 153 V N 2.152 121.882 119.914 -0.308 0.000 2.638 153 V HA 0.529 4.649 4.120 -0.000 0.000 0.306 153 V C -1.773 173.983 176.094 -0.564 0.000 1.052 153 V CA -0.625 61.469 62.300 -0.342 0.000 0.885 153 V CB 1.542 33.195 31.823 -0.283 0.000 0.999 153 V HN 0.933 nan 8.190 nan 0.000 0.424 154 Y N 5.406 125.431 120.300 -0.459 0.000 2.331 154 Y HA 0.694 5.244 4.550 -0.000 0.000 0.334 154 Y C -1.571 174.310 175.900 -0.032 0.000 0.960 154 Y CA -1.117 56.827 58.100 -0.261 0.000 1.130 154 Y CB 1.246 39.687 38.460 -0.032 0.000 1.164 154 Y HN 0.553 nan 8.280 nan 0.000 0.458 155 Y N 5.136 124.939 120.300 -0.828 0.000 2.331 155 Y HA 0.308 4.858 4.550 -0.000 0.000 0.338 155 Y C 0.278 175.616 175.900 -0.937 0.000 0.976 155 Y CA -1.400 56.155 58.100 -0.909 0.000 1.137 155 Y CB 1.067 38.981 38.460 -0.910 0.000 1.172 155 Y HN 0.673 nan 8.280 nan 0.000 0.478 156 N N 2.543 120.921 118.700 -0.537 0.000 2.413 156 N HA 0.327 5.067 4.740 -0.000 0.000 0.266 156 N C -0.513 175.011 175.510 0.024 0.000 1.238 156 N CA -0.488 52.417 53.050 -0.241 0.000 0.972 156 N CB 0.857 39.300 38.487 -0.073 0.000 1.210 156 N HN 0.543 nan 8.380 nan 0.000 0.547 157 R N 0.452 120.981 120.500 0.049 0.000 2.428 157 R HA 0.465 4.805 4.340 -0.000 0.000 0.294 157 R C 1.106 177.424 176.300 0.031 0.000 1.000 157 R CA -0.334 55.801 56.100 0.058 0.000 0.960 157 R CB 0.442 30.767 30.300 0.041 0.000 1.076 157 R HN 0.776 nan 8.270 nan 0.000 0.475 158 G N 0.946 109.751 108.800 0.007 0.000 2.684 158 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.342 158 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.342 158 G C -0.614 174.263 174.900 -0.037 0.000 1.316 158 G CA 0.729 45.810 45.100 -0.031 0.000 0.994 158 G HN 1.106 nan 8.290 nan 0.000 0.541 159 H N -3.595 115.475 119.070 -0.000 0.000 3.698 159 H HA -0.012 4.544 4.556 -0.000 0.000 0.392 159 H C 0.056 175.397 175.328 0.021 0.000 1.209 159 H CA 0.083 56.144 56.048 0.021 0.000 1.335 159 H CB -2.052 27.733 29.762 0.039 0.000 1.429 159 H HN 1.099 nan 8.280 nan 0.000 0.425 160 L N 2.380 123.614 121.223 0.017 0.000 2.302 160 L HA 0.511 4.851 4.340 -0.000 0.000 0.285 160 L C 0.327 177.217 176.870 0.033 0.000 1.090 160 L CA -0.106 54.741 54.840 0.012 0.000 0.866 160 L CB 0.750 42.804 42.059 -0.009 0.000 1.244 160 L HN 0.572 nan 8.230 nan 0.000 0.435 161 L N 2.568 123.815 121.223 0.041 0.000 2.422 161 L HA 0.377 4.717 4.340 -0.000 0.000 0.263 161 L C 0.809 177.712 176.870 0.055 0.000 1.372 161 L CA 0.154 55.038 54.840 0.072 0.000 0.857 161 L CB 1.087 43.221 42.059 0.125 0.000 1.024 161 L HN 0.381 nan 8.230 nan 0.000 0.507 162 G N 0.412 109.218 108.800 0.011 0.000 2.511 162 G HA2 0.475 4.435 3.960 -0.000 0.000 0.217 162 G HA3 0.475 4.435 3.960 -0.000 0.000 0.217 162 G C 0.648 175.576 174.900 0.047 0.000 1.133 162 G CA 0.760 45.860 45.100 -0.000 0.000 0.792 162 G HN 0.986 nan 8.290 nan 0.000 0.539 163 G N -0.904 107.913 108.800 0.028 0.000 2.345 163 G HA2 0.438 4.398 3.960 -0.000 0.000 0.285 163 G HA3 0.438 4.398 3.960 -0.000 0.000 0.285 163 G C -1.682 173.282 174.900 0.106 0.000 1.297 163 G CA -0.076 45.006 45.100 -0.029 0.000 0.875 163 G HN 0.692 nan 8.290 nan 0.000 0.506 164 E N -1.586 118.701 120.200 0.146 0.000 2.375 164 E HA 0.575 4.925 4.350 -0.000 0.000 0.280 164 E C -1.925 174.682 176.600 0.010 0.000 0.972 164 E CA -0.925 55.528 56.400 0.090 0.000 0.782 164 E CB 2.230 32.015 29.700 0.141 0.000 1.229 164 E HN 0.605 nan 8.360 nan 0.000 0.439 165 V N 2.684 122.522 119.914 -0.127 0.000 2.370 165 V HA 0.328 4.448 4.120 -0.000 0.000 0.283 165 V C -0.498 175.536 176.094 -0.100 0.000 1.023 165 V CA -0.607 61.564 62.300 -0.214 0.000 0.857 165 V CB 1.523 32.979 31.823 -0.611 0.000 0.985 165 V HN 0.560 nan 8.190 nan 0.000 0.443 166 V N 7.058 126.979 119.914 0.011 0.000 2.357 166 V HA 0.428 4.548 4.120 -0.000 0.000 0.284 166 V C -0.095 176.067 176.094 0.112 0.000 1.018 166 V CA -0.532 61.818 62.300 0.083 0.000 0.841 166 V CB 1.493 33.416 31.823 0.167 0.000 0.991 166 V HN 0.614 nan 8.190 nan 0.000 0.437 167 L N 4.900 126.194 121.223 0.118 0.000 2.260 167 L HA 0.667 5.007 4.340 -0.000 0.000 0.289 167 L C 1.256 178.255 176.870 0.216 0.000 1.057 167 L CA 0.448 55.415 54.840 0.211 0.000 0.811 167 L CB 0.892 43.076 42.059 0.208 0.000 1.184 167 L HN 0.949 nan 8.230 nan 0.000 0.429 168 G N 2.095 111.049 108.800 0.256 0.000 2.201 168 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.212 168 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.212 168 G C 0.228 175.207 174.900 0.132 0.000 0.994 168 G CA -0.244 44.966 45.100 0.183 0.000 0.644 168 G HN 1.173 nan 8.290 nan 0.000 0.508 169 G N -1.357 107.519 108.800 0.128 0.000 2.348 169 G HA2 0.637 4.597 3.960 -0.000 0.000 0.296 169 G HA3 0.637 4.597 3.960 -0.000 0.000 0.296 169 G C -1.033 173.949 174.900 0.138 0.000 1.258 169 G CA 0.649 45.809 45.100 0.100 0.000 0.868 169 G HN 1.155 nan 8.290 nan 0.000 0.488 170 S N 0.064 115.873 115.700 0.182 0.000 2.503 170 S HA 0.581 5.051 4.470 -0.000 0.000 0.301 170 S C -1.422 173.380 174.600 0.336 0.000 1.087 170 S CA -0.473 57.929 58.200 0.337 0.000 1.042 170 S CB 1.895 65.295 63.200 0.334 0.000 1.043 170 S HN 0.610 nan 8.310 nan 0.000 0.489 171 D N 2.773 123.393 120.400 0.367 0.000 2.467 171 D HA 0.317 4.957 4.640 -0.000 0.000 0.220 171 D C -1.506 174.810 176.300 0.026 0.000 1.103 171 D CA -2.344 51.781 54.000 0.208 0.000 0.886 171 D CB 1.159 42.121 40.800 0.270 0.000 1.025 171 D HN 0.092 nan 8.370 nan 0.000 0.514 172 P HA -0.182 nan 4.420 nan 0.000 0.221 172 P C 1.180 178.078 177.300 -0.670 0.000 1.145 172 P CA 0.860 63.558 63.100 -0.670 0.000 0.795 172 P CB 0.351 31.864 31.700 -0.312 0.000 0.775 173 Q N -1.432 118.100 119.800 -0.446 0.000 2.436 173 Q HA -0.127 4.213 4.340 -0.000 0.000 0.209 173 Q C 0.820 176.345 176.000 -0.792 0.000 0.965 173 Q CA 0.890 56.367 55.803 -0.543 0.000 0.910 173 Q CB -0.245 28.200 28.738 -0.487 0.000 0.980 173 Q HN 0.471 nan 8.270 nan 0.000 0.491 174 H N -1.682 117.136 119.070 -0.420 0.000 2.785 174 H HA 0.145 4.701 4.556 -0.000 0.000 0.268 174 H C -1.269 173.849 175.328 -0.350 0.000 1.153 174 H CA -0.420 55.347 56.048 -0.469 0.000 1.111 174 H CB 0.629 30.014 29.762 -0.629 0.000 1.633 174 H HN 0.152 nan 8.280 nan 0.000 0.576 175 Y N -0.601 119.440 120.300 -0.431 0.000 2.562 175 Y HA 0.441 4.991 4.550 -0.000 0.000 0.345 175 Y C -1.432 174.289 175.900 -0.299 0.000 1.045 175 Y CA -1.514 56.352 58.100 -0.390 0.000 1.028 175 Y CB 1.166 39.219 38.460 -0.678 0.000 1.297 175 Y HN -0.003 nan 8.280 nan 0.000 0.463 176 Q N 2.608 122.343 119.800 -0.108 0.000 2.394 176 Q HA 0.751 5.091 4.340 -0.000 0.000 0.273 176 Q C -0.096 175.883 176.000 -0.035 0.000 1.089 176 Q CA -0.507 55.207 55.803 -0.149 0.000 0.812 176 Q CB 2.430 31.097 28.738 -0.119 0.000 1.353 176 Q HN 1.779 nan 8.270 nan 0.000 0.438 177 G N 1.921 110.694 108.800 -0.044 0.000 2.587 177 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.212 177 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.212 177 G C -1.330 173.589 174.900 0.031 0.000 1.327 177 G CA -0.197 44.899 45.100 -0.006 0.000 0.898 177 G HN 0.787 nan 8.290 nan 0.000 0.551 178 D N -0.512 119.895 120.400 0.011 0.000 2.326 178 D HA 0.622 5.262 4.640 -0.000 0.000 0.248 178 D C -0.295 175.956 176.300 -0.082 0.000 1.001 178 D CA -0.246 53.773 54.000 0.033 0.000 0.961 178 D CB 1.309 42.157 40.800 0.080 0.000 1.183 178 D HN 0.150 nan 8.370 nan 0.000 0.502 179 F N 0.571 120.482 119.950 -0.064 0.000 2.389 179 F HA 0.094 4.621 4.527 -0.000 0.000 0.337 179 F C 1.084 176.751 175.800 -0.221 0.000 1.112 179 F CA -0.147 57.686 58.000 -0.279 0.000 1.192 179 F CB 0.749 39.373 39.000 -0.627 0.000 1.185 179 F HN 0.188 nan 8.300 nan 0.000 0.552 180 H N 4.272 123.292 119.070 -0.083 0.000 2.595 180 H HA 0.270 4.826 4.556 -0.000 0.000 0.313 180 H C -1.505 173.759 175.328 -0.106 0.000 1.023 180 H CA -0.694 55.356 56.048 0.003 0.000 1.218 180 H CB 0.419 30.277 29.762 0.160 0.000 1.403 180 H HN 0.520 nan 8.280 nan 0.000 0.477 181 Y N 3.584 123.776 120.300 -0.180 0.000 2.310 181 Y HA 0.320 4.870 4.550 -0.000 0.000 0.326 181 Y C 0.064 175.725 175.900 -0.399 0.000 1.151 181 Y CA -0.565 57.367 58.100 -0.280 0.000 1.195 181 Y CB 1.649 40.020 38.460 -0.149 0.000 1.210 181 Y HN 0.302 nan 8.280 nan 0.000 0.483 182 V N 2.215 122.041 119.914 -0.147 0.000 2.577 182 V HA 0.297 4.417 4.120 -0.000 0.000 0.303 182 V C -0.279 175.801 176.094 -0.022 0.000 1.042 182 V CA -1.113 61.127 62.300 -0.099 0.000 0.872 182 V CB 1.892 33.673 31.823 -0.069 0.000 0.998 182 V HN 0.806 nan 8.190 nan 0.000 0.423 183 S N 4.520 120.220 115.700 0.000 0.000 2.549 183 S HA 0.451 4.921 4.470 -0.000 0.000 0.279 183 S C 0.083 174.691 174.600 0.013 0.000 1.321 183 S CA -0.417 57.788 58.200 0.007 0.000 1.054 183 S CB 0.318 63.518 63.200 -0.000 0.000 0.899 183 S HN 0.500 nan 8.310 nan 0.000 0.497 184 L N 3.135 124.370 121.223 0.021 0.000 2.499 184 L HA 0.040 4.380 4.340 -0.000 0.000 0.273 184 L C 1.538 178.388 176.870 -0.034 0.000 1.195 184 L CA -0.246 54.597 54.840 0.005 0.000 0.882 184 L CB 0.475 42.506 42.059 -0.045 0.000 1.133 184 L HN 0.841 nan 8.230 nan 0.000 0.483 185 S N 1.663 117.344 115.700 -0.032 0.000 2.593 185 S HA 0.022 4.492 4.470 -0.000 0.000 0.217 185 S C 0.296 174.854 174.600 -0.070 0.000 0.966 185 S CA -0.130 58.046 58.200 -0.040 0.000 0.914 185 S CB -0.067 63.119 63.200 -0.024 0.000 0.776 185 S HN 0.696 nan 8.310 nan 0.000 0.523 186 K N 0.733 121.066 120.400 -0.112 0.000 2.616 186 K HA 0.260 4.580 4.320 -0.000 0.000 0.255 186 K C 0.353 176.781 176.600 -0.288 0.000 0.995 186 K CA -0.041 56.149 56.287 -0.162 0.000 0.860 186 K CB 0.955 33.375 32.500 -0.134 0.000 1.264 186 K HN -0.009 nan 8.250 nan 0.000 0.451 187 T N -0.700 113.660 114.554 -0.323 0.000 3.113 187 T HA 0.020 4.370 4.350 -0.000 0.000 0.263 187 T C 0.115 174.324 174.700 -0.819 0.000 1.143 187 T CA 0.801 62.623 62.100 -0.463 0.000 1.090 187 T CB -0.170 68.531 68.868 -0.279 0.000 0.922 187 T HN 0.603 nan 8.240 nan 0.000 0.521 188 D N 0.952 120.891 120.400 -0.768 0.000 2.670 188 D HA 0.360 5.000 4.640 -0.000 0.000 0.255 188 D C -0.387 175.418 176.300 -0.826 0.000 1.286 188 D CA -0.019 53.454 54.000 -0.879 0.000 0.830 188 D CB 0.798 41.399 40.800 -0.331 0.000 1.065 188 D HN 0.358 nan 8.370 nan 0.000 0.486 189 S N -0.560 114.511 115.700 -1.048 0.000 2.543 189 S HA 0.234 4.704 4.470 -0.000 0.000 0.274 189 S C -1.688 172.772 174.600 -0.234 0.000 1.149 189 S CA -0.750 57.234 58.200 -0.360 0.000 0.866 189 S CB 0.591 63.713 63.200 -0.129 0.000 1.111 189 S HN 0.161 nan 8.310 nan 0.000 0.457 190 W N 2.944 124.460 121.300 0.361 0.000 1.438 190 W HA 0.358 5.018 4.660 -0.000 0.000 0.455 190 W C 0.738 177.360 176.519 0.172 0.000 0.656 190 W CA -0.308 57.231 57.345 0.324 0.000 2.049 190 W CB 0.015 29.701 29.460 0.376 0.000 1.683 190 W HN 0.553 nan 8.180 nan 0.000 0.228 191 Q N 3.035 122.968 119.800 0.222 0.000 2.353 191 Q HA 0.663 5.003 4.340 -0.000 0.000 0.268 191 Q C -0.433 175.608 176.000 0.069 0.000 1.045 191 Q CA -0.732 55.138 55.803 0.112 0.000 0.811 191 Q CB 1.578 30.335 28.738 0.031 0.000 1.305 191 Q HN 0.472 nan 8.270 nan 0.000 0.447 192 I N -1.242 119.358 120.570 0.050 0.000 3.191 192 I HA 0.638 4.808 4.170 -0.000 0.000 0.313 192 I C -0.946 175.166 176.117 -0.008 0.000 1.193 192 I CA -0.982 60.331 61.300 0.022 0.000 0.968 192 I CB 2.586 40.606 38.000 0.034 0.000 1.262 192 I HN 0.343 nan 8.210 nan 0.000 0.456 193 T N 3.622 118.167 114.554 -0.015 0.000 2.771 193 T HA 0.473 4.823 4.350 -0.000 0.000 0.281 193 T C -0.468 174.204 174.700 -0.047 0.000 0.982 193 T CA -0.341 61.740 62.100 -0.032 0.000 0.978 193 T CB 1.130 69.986 68.868 -0.019 0.000 0.930 193 T HN 0.646 nan 8.240 nan 0.000 0.447 194 M N 3.775 123.321 119.600 -0.090 0.000 2.129 194 M HA 0.373 4.853 4.480 -0.000 0.000 0.348 194 M C 0.218 176.457 176.300 -0.102 0.000 1.116 194 M CA -0.432 54.800 55.300 -0.113 0.000 1.022 194 M CB 0.539 33.013 32.600 -0.210 0.000 1.599 194 M HN 0.235 nan 8.290 nan 0.000 0.449 195 K N 4.043 124.408 120.400 -0.058 0.000 2.675 195 K HA 0.419 4.739 4.320 -0.000 0.000 0.213 195 K C -0.276 176.285 176.600 -0.065 0.000 1.074 195 K CA -0.028 56.228 56.287 -0.052 0.000 1.172 195 K CB 0.214 32.703 32.500 -0.019 0.000 0.927 195 K HN 0.963 nan 8.250 nan 0.000 0.471 196 G N -0.183 108.554 108.800 -0.105 0.000 2.277 196 G HA2 0.055 4.015 3.960 -0.000 0.000 0.272 196 G HA3 0.055 4.015 3.960 -0.000 0.000 0.272 196 G C -1.671 173.129 174.900 -0.167 0.000 1.692 196 G CA -0.919 44.111 45.100 -0.117 0.000 0.926 196 G HN -0.073 nan 8.290 nan 0.000 0.720 197 V N 1.317 121.111 119.914 -0.201 0.000 2.443 197 V HA 0.709 4.829 4.120 -0.000 0.000 0.293 197 V C 0.152 176.116 176.094 -0.216 0.000 1.021 197 V CA -0.717 61.405 62.300 -0.298 0.000 0.848 197 V CB 1.812 33.460 31.823 -0.292 0.000 0.998 197 V HN 0.885 nan 8.190 nan 0.000 0.424 198 S N 3.693 119.241 115.700 -0.253 0.000 2.451 198 S HA 0.645 5.115 4.470 -0.000 0.000 0.301 198 S C -0.361 174.142 174.600 -0.161 0.000 1.116 198 S CA -0.532 57.573 58.200 -0.159 0.000 1.093 198 S CB 1.835 64.962 63.200 -0.122 0.000 1.017 198 S HN 0.443 nan 8.310 nan 0.000 0.482 199 V N 3.810 123.664 119.914 -0.101 0.000 2.347 199 V HA 0.647 4.767 4.120 -0.000 0.000 0.280 199 V C 1.097 177.165 176.094 -0.044 0.000 1.021 199 V CA 0.615 62.863 62.300 -0.087 0.000 0.847 199 V CB 0.343 32.124 31.823 -0.069 0.000 0.990 199 V HN 1.210 nan 8.190 nan 0.000 0.444 200 G N 5.526 114.310 108.800 -0.027 0.000 2.620 200 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.315 200 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.315 200 G C 1.175 176.066 174.900 -0.014 0.000 1.179 200 G CA 0.974 46.073 45.100 -0.002 0.000 0.971 200 G HN 0.786 nan 8.290 nan 0.000 0.544 201 S N -0.858 114.836 115.700 -0.011 0.000 2.539 201 S HA 0.582 5.052 4.470 -0.000 0.000 0.226 201 S C 0.390 174.981 174.600 -0.015 0.000 1.054 201 S CA 1.434 59.626 58.200 -0.012 0.000 0.910 201 S CB 0.125 63.322 63.200 -0.005 0.000 0.818 201 S HN 1.381 nan 8.310 nan 0.000 0.490 202 S N -0.382 115.310 115.700 -0.014 0.000 2.586 202 S HA 0.466 4.936 4.470 -0.000 0.000 0.296 202 S C -0.911 173.684 174.600 -0.009 0.000 1.120 202 S CA 0.092 58.285 58.200 -0.013 0.000 0.927 202 S CB 1.559 64.754 63.200 -0.007 0.000 1.114 202 S HN 0.229 nan 8.310 nan 0.000 0.453 203 T N 3.565 118.112 114.554 -0.011 0.000 5.407 203 T HA -0.036 4.314 4.350 -0.000 0.000 0.173 203 T C -0.858 173.839 174.700 -0.005 0.000 0.770 203 T CA -0.500 61.598 62.100 -0.004 0.000 0.397 203 T CB -0.909 67.958 68.868 -0.002 0.000 0.473 203 T HN 0.506 nan 8.240 nan 0.000 0.194 204 L N 2.904 124.119 121.223 -0.014 0.000 2.700 204 L HA 0.294 4.634 4.340 -0.000 0.000 0.276 204 L C 0.436 177.303 176.870 -0.004 0.000 1.200 204 L CA 1.260 56.086 54.840 -0.023 0.000 0.951 204 L CB -0.349 41.696 42.059 -0.023 0.000 1.226 204 L HN 0.534 nan 8.230 nan 0.000 0.489 205 L N 2.715 123.935 121.223 -0.005 0.000 2.257 205 L HA 0.460 4.800 4.340 -0.000 0.000 0.257 205 L C 0.972 177.825 176.870 -0.029 0.000 1.033 205 L CA -0.976 53.882 54.840 0.030 0.000 0.835 205 L CB 1.707 43.841 42.059 0.126 0.000 1.398 205 L HN 0.608 nan 8.230 nan 0.000 0.429 206 c N -0.470 118.118 118.600 -0.020 0.000 4.265 206 c HA -0.146 4.424 4.570 -0.000 0.000 0.287 206 c C 1.892 175.946 174.090 -0.061 0.000 1.451 206 c CA 0.955 57.239 56.329 -0.074 0.000 1.966 206 c CB -2.649 39.726 42.510 -0.227 0.000 1.302 206 c HN 1.035 nan 8.230 nan 0.000 0.794 207 E N 1.565 121.744 120.200 -0.034 0.000 2.153 207 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 207 E C 1.990 178.578 176.600 -0.021 0.000 0.988 207 E CA 1.360 57.743 56.400 -0.029 0.000 0.811 207 E CB -0.263 29.426 29.700 -0.018 0.000 0.746 207 E HN 0.921 nan 8.360 nan 0.000 0.466 208 E N 1.914 122.107 120.200 -0.012 0.000 2.338 208 E HA -0.065 4.285 4.350 -0.000 0.000 0.197 208 E C 0.703 177.296 176.600 -0.012 0.000 1.007 208 E CA 0.995 57.392 56.400 -0.005 0.000 0.849 208 E CB -0.015 29.689 29.700 0.006 0.000 0.774 208 E HN 0.174 nan 8.360 nan 0.000 0.506 209 G N -0.048 108.735 108.800 -0.029 0.000 3.367 209 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.686 209 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.686 209 G C -0.877 173.997 174.900 -0.043 0.000 1.146 209 G CA -0.409 44.669 45.100 -0.038 0.000 0.913 209 G HN 0.253 nan 8.290 nan 0.000 0.554 210 c N 2.818 121.364 118.600 -0.089 0.000 2.498 210 c HA 0.747 5.317 4.570 -0.000 0.000 0.316 210 c C 0.067 174.111 174.090 -0.076 0.000 1.209 210 c CA -1.017 55.255 56.329 -0.095 0.000 1.518 210 c CB 1.767 44.084 42.510 -0.323 0.000 2.147 210 c HN 0.759 nan 8.230 nan 0.000 0.483 211 E N 1.198 121.409 120.200 0.019 0.000 2.301 211 E HA 0.522 4.872 4.350 -0.000 0.000 0.275 211 E C -0.726 175.911 176.600 0.062 0.000 1.030 211 E CA -0.051 56.366 56.400 0.027 0.000 0.852 211 E CB 1.870 31.600 29.700 0.050 0.000 1.060 211 E HN 0.464 nan 8.360 nan 0.000 0.401 212 V N 3.010 122.940 119.914 0.027 0.000 2.808 212 V HA 0.281 4.401 4.120 -0.000 0.000 0.308 212 V C -1.040 175.089 176.094 0.058 0.000 1.099 212 V CA -0.730 61.598 62.300 0.047 0.000 0.920 212 V CB 2.224 34.005 31.823 -0.069 0.000 1.014 212 V HN 0.375 nan 8.190 nan 0.000 0.425 213 V N 6.736 126.708 119.914 0.097 0.000 2.439 213 V HA 0.395 4.515 4.120 -0.000 0.000 0.282 213 V C 0.071 176.252 176.094 0.145 0.000 1.039 213 V CA -0.560 61.827 62.300 0.146 0.000 0.913 213 V CB 1.750 33.672 31.823 0.165 0.000 0.983 213 V HN 0.646 nan 8.190 nan 0.000 0.460 214 V N 3.966 124.008 119.914 0.212 0.000 2.313 214 V HA 0.185 4.305 4.120 -0.000 0.000 0.252 214 V C 0.052 176.309 176.094 0.272 0.000 1.112 214 V CA -0.089 62.337 62.300 0.211 0.000 0.984 214 V CB 0.602 32.598 31.823 0.289 0.000 1.157 214 V HN 0.863 nan 8.190 nan 0.000 0.493 215 D N 3.528 124.044 120.400 0.194 0.000 2.443 215 D HA 0.178 4.818 4.640 -0.000 0.000 0.221 215 D C 1.483 177.876 176.300 0.154 0.000 1.097 215 D CA -0.075 54.025 54.000 0.167 0.000 0.865 215 D CB 1.758 42.657 40.800 0.164 0.000 1.034 215 D HN 0.589 nan 8.370 nan 0.000 0.511 216 T N -0.132 114.484 114.554 0.104 0.000 2.962 216 T HA -0.014 4.336 4.350 -0.000 0.000 0.270 216 T C 1.697 176.523 174.700 0.210 0.000 1.088 216 T CA 0.699 62.874 62.100 0.127 0.000 1.127 216 T CB 0.029 68.894 68.868 -0.006 0.000 0.883 216 T HN 0.303 nan 8.240 nan 0.000 0.493 217 G N 0.486 109.354 108.800 0.114 0.000 2.985 217 G HA2 0.248 4.208 3.960 -0.000 0.000 0.209 217 G HA3 0.248 4.208 3.960 -0.000 0.000 0.209 217 G C 0.397 175.329 174.900 0.053 0.000 1.165 217 G CA -0.080 45.044 45.100 0.040 0.000 0.776 217 G HN 0.573 nan 8.290 nan 0.000 0.541 218 S N -0.306 115.471 115.700 0.128 0.000 2.442 218 S HA 0.461 4.931 4.470 -0.000 0.000 0.297 218 S C 1.499 176.205 174.600 0.176 0.000 1.131 218 S CA -0.344 57.939 58.200 0.139 0.000 1.092 218 S CB 1.463 64.769 63.200 0.178 0.000 0.998 218 S HN 0.098 nan 8.310 nan 0.000 0.478 219 S N 4.378 120.136 115.700 0.098 0.000 2.356 219 S HA 0.082 4.552 4.470 -0.000 0.000 0.223 219 S C 0.241 175.046 174.600 0.341 0.000 1.032 219 S CA 1.099 59.365 58.200 0.110 0.000 1.005 219 S CB -0.262 62.818 63.200 -0.201 0.000 0.867 219 S HN 0.699 nan 8.310 nan 0.000 0.449 220 F N 0.081 120.082 119.950 0.085 0.000 2.585 220 F HA 0.567 5.094 4.527 -0.000 0.000 0.350 220 F C 0.340 176.256 175.800 0.193 0.000 1.074 220 F CA -2.627 55.437 58.000 0.106 0.000 1.032 220 F CB 0.017 38.995 39.000 -0.036 0.000 1.330 220 F HN -0.100 nan 8.300 nan 0.000 0.495 221 I N 1.000 121.825 120.570 0.426 0.000 2.396 221 I HA 0.293 4.463 4.170 -0.000 0.000 0.292 221 I C -0.097 176.227 176.117 0.345 0.000 0.999 221 I CA -0.171 61.313 61.300 0.307 0.000 1.310 221 I CB 1.189 39.330 38.000 0.234 0.000 1.404 221 I HN 0.545 nan 8.210 nan 0.000 0.496 222 S N 5.015 120.852 115.700 0.228 0.000 2.566 222 S HA 0.924 5.394 4.470 -0.000 0.000 0.298 222 S C -0.650 173.841 174.600 -0.181 0.000 1.083 222 S CA -0.756 57.470 58.200 0.044 0.000 0.978 222 S CB 2.287 65.424 63.200 -0.104 0.000 1.073 222 S HN 0.737 nan 8.310 nan 0.000 0.491 223 A N 1.481 124.009 122.820 -0.486 0.000 2.469 223 A HA 0.922 5.242 4.320 -0.000 0.000 0.299 223 A C -3.171 173.972 177.584 -0.735 0.000 1.098 223 A CA -2.295 49.055 52.037 -1.145 0.000 0.737 223 A CB 0.698 18.754 19.000 -1.573 0.000 1.312 223 A HN 0.611 nan 8.150 nan 0.000 0.414 224 P HA 0.112 nan 4.420 nan 0.000 0.268 224 P C 0.883 178.011 177.300 -0.287 0.000 1.208 224 P CA 0.368 63.257 63.100 -0.352 0.000 0.777 224 P CB 0.502 32.056 31.700 -0.242 0.000 0.875 225 T N 0.215 114.660 114.554 -0.181 0.000 2.699 225 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 225 T C 1.950 176.601 174.700 -0.082 0.000 1.036 225 T CA 1.979 64.012 62.100 -0.112 0.000 1.147 225 T CB -0.617 68.218 68.868 -0.054 0.000 0.862 225 T HN 0.361 nan 8.240 nan 0.000 0.446 226 S N 0.828 116.489 115.700 -0.065 0.000 2.359 226 S HA -0.146 4.324 4.470 -0.000 0.000 0.223 226 S C 2.455 177.033 174.600 -0.037 0.000 1.039 226 S CA 1.661 59.843 58.200 -0.029 0.000 1.042 226 S CB -0.407 62.787 63.200 -0.011 0.000 0.915 226 S HN 0.567 nan 8.310 nan 0.000 0.439 227 S N 1.635 117.292 115.700 -0.071 0.000 2.371 227 S HA 0.050 4.520 4.470 -0.000 0.000 0.224 227 S C 1.806 176.342 174.600 -0.107 0.000 1.029 227 S CA 0.642 58.819 58.200 -0.039 0.000 0.978 227 S CB -0.535 62.676 63.200 0.018 0.000 0.833 227 S HN 0.406 nan 8.310 nan 0.000 0.466 228 L N 2.183 123.270 121.223 -0.228 0.000 2.013 228 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 228 L C 2.023 178.788 176.870 -0.175 0.000 1.073 228 L CA 1.884 56.591 54.840 -0.222 0.000 0.753 228 L CB -0.650 41.268 42.059 -0.236 0.000 0.890 228 L HN 0.328 nan 8.230 nan 0.000 0.432 229 K N -0.557 119.781 120.400 -0.103 0.000 2.103 229 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 229 K C 1.982 178.557 176.600 -0.042 0.000 1.048 229 K CA 1.065 57.321 56.287 -0.053 0.000 0.930 229 K CB -0.187 32.327 32.500 0.023 0.000 0.716 229 K HN 0.187 nan 8.250 nan 0.000 0.444 230 L N 1.098 122.308 121.223 -0.022 0.000 2.083 230 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 230 L C 2.084 178.947 176.870 -0.011 0.000 1.083 230 L CA 1.482 56.322 54.840 0.001 0.000 0.752 230 L CB -0.405 41.670 42.059 0.026 0.000 0.899 230 L HN 0.162 nan 8.230 nan 0.000 0.433 231 I N -1.702 118.850 120.570 -0.029 0.000 2.233 231 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 231 I C 2.268 178.338 176.117 -0.077 0.000 1.093 231 I CA 0.830 62.105 61.300 -0.042 0.000 1.380 231 I CB -0.208 37.773 38.000 -0.032 0.000 1.067 231 I HN 0.199 nan 8.210 nan 0.000 0.413 232 M N -0.236 119.280 119.600 -0.139 0.000 2.213 232 M HA -0.211 4.269 4.480 -0.000 0.000 0.263 232 M C 2.218 178.507 176.300 -0.018 0.000 1.062 232 M CA 1.635 56.850 55.300 -0.142 0.000 1.105 232 M CB -1.138 31.230 32.600 -0.387 0.000 1.385 232 M HN 0.330 nan 8.290 nan 0.000 0.417 233 Q N -0.294 119.505 119.800 -0.002 0.000 2.079 233 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 233 Q C 2.169 178.185 176.000 0.027 0.000 0.974 233 Q CA 1.625 57.447 55.803 0.031 0.000 0.840 233 Q CB -0.084 28.671 28.738 0.028 0.000 0.898 233 Q HN 0.557 nan 8.270 nan 0.000 0.430 234 A N 0.437 123.264 122.820 0.012 0.000 1.978 234 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 234 A C 1.813 179.412 177.584 0.025 0.000 1.170 234 A CA 1.084 53.129 52.037 0.013 0.000 0.636 234 A CB -0.424 18.575 19.000 -0.002 0.000 0.810 234 A HN 0.342 nan 8.150 nan 0.000 0.448 235 L N -1.625 119.617 121.223 0.031 0.000 2.567 235 L HA 0.191 4.531 4.340 -0.000 0.000 0.225 235 L C 1.666 178.580 176.870 0.073 0.000 1.119 235 L CA 0.483 55.362 54.840 0.065 0.000 0.871 235 L CB -0.276 41.830 42.059 0.078 0.000 1.036 235 L HN 0.563 nan 8.230 nan 0.000 0.459 236 G N 0.848 109.686 108.800 0.064 0.000 2.160 236 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.251 236 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.251 236 G C 0.406 175.362 174.900 0.093 0.000 1.008 236 G CA 0.228 45.369 45.100 0.069 0.000 0.724 236 G HN 0.504 nan 8.290 nan 0.000 0.514 237 A N -0.920 121.971 122.820 0.118 0.000 2.332 237 A HA 0.902 5.222 4.320 -0.000 0.000 0.258 237 A C 0.503 178.233 177.584 0.243 0.000 1.087 237 A CA 1.174 53.318 52.037 0.178 0.000 0.802 237 A CB 0.666 19.785 19.000 0.198 0.000 1.042 237 A HN 1.870 nan 8.150 nan 0.000 0.489 238 K N 0.984 121.520 120.400 0.227 0.000 2.371 238 K HA 0.581 4.901 4.320 -0.000 0.000 0.251 238 K C -0.531 176.061 176.600 -0.012 0.000 0.934 238 K CA -0.431 55.933 56.287 0.128 0.000 0.798 238 K CB 1.065 33.600 32.500 0.058 0.000 1.204 238 K HN 0.874 nan 8.250 nan 0.000 0.427 239 E N 1.699 121.729 120.200 -0.284 0.000 2.159 239 E HA 0.013 4.362 4.350 -0.000 0.000 0.272 239 E C 0.849 177.309 176.600 -0.233 0.000 1.138 239 E CA 0.061 56.120 56.400 -0.569 0.000 0.915 239 E CB 0.430 29.739 29.700 -0.652 0.000 1.028 239 E HN 0.619 nan 8.360 nan 0.000 0.423 240 K N 4.046 124.368 120.400 -0.131 0.000 2.418 240 K HA 0.059 4.379 4.320 -0.000 0.000 0.195 240 K C 0.563 177.120 176.600 -0.072 0.000 1.035 240 K CA 0.274 56.521 56.287 -0.067 0.000 1.003 240 K CB 0.590 33.079 32.500 -0.019 0.000 0.793 240 K HN 0.198 nan 8.250 nan 0.000 0.494 241 R N 0.453 120.891 120.500 -0.103 0.000 2.643 241 R HA 0.247 4.587 4.340 -0.000 0.000 0.269 241 R C -1.544 174.667 176.300 -0.148 0.000 1.037 241 R CA -0.969 55.076 56.100 -0.091 0.000 0.894 241 R CB 1.361 31.640 30.300 -0.036 0.000 1.238 241 R HN 0.126 nan 8.270 nan 0.000 0.459 242 L N 4.894 126.002 121.223 -0.192 0.000 2.667 242 L HA -0.082 4.258 4.340 -0.000 0.000 0.278 242 L C 0.090 176.757 176.870 -0.339 0.000 1.217 242 L CA 1.399 56.017 54.840 -0.370 0.000 0.935 242 L CB -0.191 41.586 42.059 -0.471 0.000 1.193 242 L HN 0.797 nan 8.230 nan 0.000 0.493 243 H N 1.020 120.082 119.070 -0.014 0.000 3.642 243 H HA -0.194 4.362 4.556 -0.000 0.000 0.185 243 H C 0.286 175.730 175.328 0.194 0.000 0.992 243 H CA 1.182 57.305 56.048 0.125 0.000 1.216 243 H CB -1.194 28.664 29.762 0.159 0.000 1.055 243 H HN 0.805 nan 8.280 nan 0.000 0.351 244 E N 0.706 120.986 120.200 0.132 0.000 2.092 244 E HA 0.390 4.740 4.350 -0.000 0.000 0.271 244 E C -0.901 175.731 176.600 0.053 0.000 0.919 244 E CA -0.533 55.979 56.400 0.186 0.000 0.760 244 E CB 0.714 30.492 29.700 0.131 0.000 1.106 244 E HN 0.113 nan 8.360 nan 0.000 0.408 245 Y N 2.332 122.716 120.300 0.140 0.000 2.387 245 Y HA 0.423 4.973 4.550 -0.000 0.000 0.330 245 Y C 0.336 176.281 175.900 0.076 0.000 1.133 245 Y CA -0.521 57.636 58.100 0.096 0.000 1.152 245 Y CB 1.839 40.356 38.460 0.096 0.000 1.215 245 Y HN 0.379 nan 8.280 nan 0.000 0.466 246 V N 0.248 120.285 119.914 0.205 0.000 3.160 246 V HA 0.963 5.083 4.120 -0.000 0.000 0.310 246 V C -0.916 175.251 176.094 0.122 0.000 1.181 246 V CA -1.149 61.230 62.300 0.133 0.000 1.047 246 V CB 1.419 33.290 31.823 0.080 0.000 1.068 246 V HN 0.673 nan 8.190 nan 0.000 0.441 247 V N -1.948 118.019 119.914 0.088 0.000 3.141 247 V HA 0.807 4.927 4.120 -0.000 0.000 0.312 247 V C 0.133 176.255 176.094 0.047 0.000 1.157 247 V CA -0.328 62.016 62.300 0.074 0.000 1.041 247 V CB 1.528 33.397 31.823 0.076 0.000 1.071 247 V HN 1.347 nan 8.190 nan 0.000 0.441 248 S N 0.107 115.829 115.700 0.037 0.000 2.531 248 S HA 0.105 4.575 4.470 -0.000 0.000 0.279 248 S C 1.194 175.803 174.600 0.015 0.000 1.305 248 S CA -0.025 58.189 58.200 0.024 0.000 1.058 248 S CB 0.116 63.328 63.200 0.020 0.000 0.899 248 S HN 0.944 nan 8.310 nan 0.000 0.493 249 c N 3.820 122.425 118.600 0.008 0.000 2.401 249 c HA -0.093 4.477 4.570 -0.000 0.000 0.286 249 c C 2.890 176.975 174.090 -0.008 0.000 1.332 249 c CA 1.073 57.400 56.329 -0.003 0.000 1.795 249 c CB -2.112 40.395 42.510 -0.005 0.000 1.922 249 c HN 1.018 nan 8.230 nan 0.000 0.520 250 S N 0.476 116.175 115.700 -0.002 0.000 2.402 250 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 250 S C 1.670 176.268 174.600 -0.003 0.000 1.021 250 S CA 1.118 59.316 58.200 -0.002 0.000 0.974 250 S CB -0.367 62.834 63.200 0.002 0.000 0.800 250 S HN 0.655 nan 8.310 nan 0.000 0.484 251 Q N 1.006 120.807 119.800 0.002 0.000 2.432 251 Q HA 0.162 4.502 4.340 -0.000 0.000 0.205 251 Q C 2.395 178.391 176.000 -0.007 0.000 0.945 251 Q CA 0.624 56.430 55.803 0.005 0.000 0.924 251 Q CB -0.687 28.063 28.738 0.020 0.000 1.016 251 Q HN 0.577 nan 8.270 nan 0.000 0.503 252 V N 1.995 121.895 119.914 -0.024 0.000 2.278 252 V HA -0.236 3.884 4.120 -0.000 0.000 0.251 252 V C -0.607 175.452 176.094 -0.059 0.000 1.062 252 V CA 2.060 64.324 62.300 -0.059 0.000 1.038 252 V CB -2.047 29.729 31.823 -0.079 0.000 0.646 252 V HN 0.233 nan 8.190 nan 0.000 0.447 253 P HA -0.059 nan 4.420 nan 0.000 0.221 253 P C 1.432 178.721 177.300 -0.019 0.000 1.150 253 P CA 1.771 64.851 63.100 -0.033 0.000 0.800 253 P CB -0.264 31.422 31.700 -0.023 0.000 0.787 254 T N -4.371 110.178 114.554 -0.008 0.000 3.145 254 T HA 0.261 4.611 4.350 -0.000 0.000 0.255 254 T C 0.571 175.283 174.700 0.019 0.000 1.039 254 T CA -0.255 61.847 62.100 0.005 0.000 0.928 254 T CB -0.588 68.285 68.868 0.008 0.000 1.029 254 T HN -0.084 nan 8.240 nan 0.000 0.554 255 L N 3.109 124.344 121.223 0.020 0.000 2.439 255 L HA 0.377 4.717 4.340 -0.000 0.000 0.269 255 L C -1.596 175.335 176.870 0.100 0.000 1.179 255 L CA -2.087 52.793 54.840 0.067 0.000 0.828 255 L CB 0.563 42.664 42.059 0.071 0.000 1.106 255 L HN 0.120 nan 8.230 nan 0.000 0.467 256 P HA 0.146 nan 4.420 nan 0.000 0.276 256 P C -1.192 176.235 177.300 0.213 0.000 1.261 256 P CA -0.587 62.584 63.100 0.119 0.000 0.800 256 P CB 0.727 32.470 31.700 0.071 0.000 1.066 257 D N -0.232 120.252 120.400 0.140 0.000 2.339 257 D HA 0.377 5.017 4.640 -0.000 0.000 0.245 257 D C 0.076 176.415 176.300 0.066 0.000 1.115 257 D CA 0.183 54.282 54.000 0.165 0.000 0.917 257 D CB 0.347 41.197 40.800 0.083 0.000 1.192 257 D HN 0.220 nan 8.370 nan 0.000 0.428 258 I N 0.779 121.370 120.570 0.035 0.000 2.465 258 I HA 0.240 4.410 4.170 -0.000 0.000 0.291 258 I C -0.060 175.914 176.117 -0.237 0.000 1.014 258 I CA -0.500 60.694 61.300 -0.177 0.000 1.093 258 I CB 1.847 39.669 38.000 -0.296 0.000 1.267 258 I HN 0.043 nan 8.210 nan 0.000 0.431 259 S N 5.106 120.568 115.700 -0.397 0.000 2.500 259 S HA 0.671 5.141 4.470 -0.000 0.000 0.301 259 S C -1.010 173.163 174.600 -0.711 0.000 1.092 259 S CA -0.422 57.566 58.200 -0.354 0.000 1.030 259 S CB 0.874 63.988 63.200 -0.144 0.000 1.031 259 S HN 0.277 nan 8.310 nan 0.000 0.483 260 F N 3.467 123.458 119.950 0.069 0.000 2.402 260 F HA 0.399 4.926 4.527 -0.000 0.000 0.355 260 F C 0.681 176.498 175.800 0.028 0.000 1.123 260 F CA -1.015 56.974 58.000 -0.017 0.000 1.021 260 F CB 0.912 39.884 39.000 -0.046 0.000 1.160 260 F HN 0.423 nan 8.300 nan 0.000 0.451 261 N N 5.680 124.435 118.700 0.092 0.000 2.415 261 N HA 0.288 5.028 4.740 -0.000 0.000 0.246 261 N C -1.410 174.168 175.510 0.113 0.000 1.078 261 N CA -0.007 53.105 53.050 0.105 0.000 0.942 261 N CB 0.410 38.914 38.487 0.029 0.000 1.140 261 N HN 0.635 nan 8.380 nan 0.000 0.501 262 L N 2.079 123.425 121.223 0.205 0.000 2.325 262 L HA 0.408 4.748 4.340 -0.000 0.000 0.281 262 L C 1.212 178.282 176.870 0.334 0.000 1.004 262 L CA -1.022 53.901 54.840 0.138 0.000 0.823 262 L CB 1.713 43.700 42.059 -0.119 0.000 1.236 262 L HN 0.637 nan 8.230 nan 0.000 0.415 263 G N 2.172 111.103 108.800 0.219 0.000 2.366 263 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.299 263 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.299 263 G C 1.048 176.140 174.900 0.319 0.000 1.020 263 G CA 0.777 46.033 45.100 0.261 0.000 1.026 263 G HN 1.346 nan 8.290 nan 0.000 0.512 264 G N -1.184 107.725 108.800 0.182 0.000 2.353 264 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.258 264 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.258 264 G C 0.710 175.639 174.900 0.049 0.000 1.013 264 G CA 1.487 46.650 45.100 0.104 0.000 0.622 264 G HN 1.094 nan 8.290 nan 0.000 0.535 265 R N 0.843 121.380 120.500 0.062 0.000 2.573 265 R HA 0.713 5.053 4.340 -0.000 0.000 0.272 265 R C 0.410 176.696 176.300 -0.022 0.000 1.009 265 R CA 0.305 56.327 56.100 -0.130 0.000 1.059 265 R CB 1.015 31.035 30.300 -0.467 0.000 1.112 265 R HN 0.575 nan 8.270 nan 0.000 0.517 266 A N 2.619 125.355 122.820 -0.139 0.000 2.274 266 A HA 0.365 4.685 4.320 -0.000 0.000 0.309 266 A C -1.367 176.092 177.584 -0.208 0.000 1.226 266 A CA -0.272 51.732 52.037 -0.056 0.000 0.853 266 A CB 0.287 19.250 19.000 -0.061 0.000 1.146 266 A HN 0.682 nan 8.150 nan 0.000 0.518 267 Y N 1.744 122.055 120.300 0.018 0.000 2.417 267 Y HA 0.388 4.938 4.550 -0.000 0.000 0.336 267 Y C 0.635 176.704 175.900 0.283 0.000 0.961 267 Y CA -0.003 58.121 58.100 0.041 0.000 1.215 267 Y CB 1.656 40.077 38.460 -0.064 0.000 1.120 267 Y HN 0.584 nan 8.280 nan 0.000 0.499 268 T N 5.458 120.241 114.554 0.383 0.000 2.794 268 T HA 0.599 4.949 4.350 -0.000 0.000 0.280 268 T C -0.412 174.486 174.700 0.329 0.000 0.987 268 T CA -0.634 61.635 62.100 0.282 0.000 0.993 268 T CB 0.557 69.506 68.868 0.136 0.000 0.939 268 T HN 0.358 nan 8.240 nan 0.000 0.449 269 L N 3.150 124.560 121.223 0.311 0.000 2.333 269 L HA 0.548 4.888 4.340 -0.000 0.000 0.280 269 L C 0.732 177.779 176.870 0.296 0.000 1.004 269 L CA -0.872 54.152 54.840 0.306 0.000 0.820 269 L CB 1.811 44.135 42.059 0.441 0.000 1.247 269 L HN 0.695 nan 8.230 nan 0.000 0.416 270 S N 0.244 116.049 115.700 0.174 0.000 2.693 270 S HA 0.185 4.655 4.470 -0.000 0.000 0.276 270 S C 1.247 175.802 174.600 -0.074 0.000 1.192 270 S CA -0.063 58.206 58.200 0.114 0.000 0.994 270 S CB 1.620 64.831 63.200 0.018 0.000 1.012 270 S HN 0.723 nan 8.310 nan 0.000 0.550 271 S N 0.343 115.858 115.700 -0.308 0.000 2.420 271 S HA -0.181 4.289 4.470 -0.000 0.000 0.237 271 S C 1.752 176.000 174.600 -0.586 0.000 1.023 271 S CA 1.635 59.258 58.200 -0.961 0.000 0.991 271 S CB -1.787 61.095 63.200 -0.530 0.000 0.792 271 S HN 1.084 nan 8.310 nan 0.000 0.488 272 T N -1.406 112.982 114.554 -0.277 0.000 3.055 272 T HA 0.052 4.402 4.350 -0.000 0.000 0.265 272 T C 1.168 175.788 174.700 -0.133 0.000 1.111 272 T CA 0.811 62.804 62.100 -0.179 0.000 1.118 272 T CB -0.262 68.543 68.868 -0.105 0.000 0.909 272 T HN 0.307 nan 8.240 nan 0.000 0.501 273 D N 1.109 121.445 120.400 -0.107 0.000 2.183 273 D HA 0.027 4.667 4.640 -0.000 0.000 0.205 273 D C 1.540 177.882 176.300 0.070 0.000 0.962 273 D CA 0.993 54.994 54.000 0.001 0.000 0.849 273 D CB -0.158 40.681 40.800 0.066 0.000 0.978 273 D HN 0.755 nan 8.370 nan 0.000 0.488 274 Y N -0.386 119.936 120.300 0.037 0.000 2.457 274 Y HA 0.421 4.971 4.550 -0.000 0.000 0.263 274 Y C 0.225 176.108 175.900 -0.029 0.000 1.164 274 Y CA -0.486 57.630 58.100 0.026 0.000 1.274 274 Y CB 0.005 38.510 38.460 0.074 0.000 1.097 274 Y HN -0.362 nan 8.280 nan 0.000 0.523 275 V N 3.381 123.199 119.914 -0.159 0.000 2.435 275 V HA 0.274 4.394 4.120 -0.000 0.000 0.290 275 V C -0.119 175.933 176.094 -0.070 0.000 1.030 275 V CA -1.181 61.054 62.300 -0.107 0.000 0.881 275 V CB 1.793 33.507 31.823 -0.182 0.000 0.983 275 V HN 0.205 nan 8.190 nan 0.000 0.445 276 L N 5.052 126.249 121.223 -0.043 0.000 2.319 276 L HA 0.482 4.822 4.340 -0.000 0.000 0.280 276 L C 0.981 177.841 176.870 -0.018 0.000 1.099 276 L CA 0.444 55.274 54.840 -0.017 0.000 0.828 276 L CB 0.595 42.662 42.059 0.013 0.000 1.150 276 L HN 0.996 nan 8.230 nan 0.000 0.442 277 Q N 1.319 121.107 119.800 -0.020 0.000 2.478 277 Q HA -0.248 4.092 4.340 -0.000 0.000 0.286 277 Q C 1.218 177.199 176.000 -0.032 0.000 1.299 277 Q CA 1.483 57.272 55.803 -0.023 0.000 0.826 277 Q CB -2.744 25.983 28.738 -0.018 0.000 1.199 277 Q HN 0.938 nan 8.270 nan 0.000 0.451 278 R N -1.158 119.313 120.500 -0.048 0.000 1.191 278 R HA 0.210 4.550 4.340 -0.000 0.000 0.167 278 R C 1.627 177.890 176.300 -0.062 0.000 0.564 278 R CA 2.578 58.634 56.100 -0.074 0.000 0.575 278 R CB -2.392 27.857 30.300 -0.086 0.000 1.667 278 R HN 2.709 nan 8.270 nan 0.000 0.590 279 D N -2.490 117.909 120.400 -0.002 0.000 2.154 279 D HA -0.334 4.306 4.640 -0.000 0.000 0.165 279 D C 1.095 177.397 176.300 0.003 0.000 1.405 279 D CA 2.396 56.397 54.000 0.001 0.000 1.308 279 D CB -1.559 39.241 40.800 0.001 0.000 1.265 279 D HN 1.661 nan 8.370 nan 0.000 0.498 280 K N -2.417 117.986 120.400 0.004 0.000 8.501 280 K HA -0.001 4.319 4.320 -0.000 0.000 0.332 280 K C -1.052 175.555 176.600 0.012 0.000 1.317 280 K CA 1.235 57.526 56.287 0.007 0.000 1.370 280 K CB -1.342 31.162 32.500 0.007 0.000 0.497 280 K HN 1.036 nan 8.250 nan 0.000 0.695 281 L N 1.728 122.960 121.223 0.015 0.000 2.282 281 L HA 0.519 4.859 4.340 -0.000 0.000 0.288 281 L C -0.547 176.337 176.870 0.024 0.000 1.033 281 L CA -1.011 53.842 54.840 0.022 0.000 0.807 281 L CB 1.666 43.740 42.059 0.025 0.000 1.209 281 L HN 0.410 nan 8.230 nan 0.000 0.423 282 c N 1.619 120.235 118.600 0.026 0.000 2.345 282 c HA 0.366 4.936 4.570 -0.000 0.000 0.323 282 c C 0.694 174.806 174.090 0.038 0.000 1.276 282 c CA -0.535 55.807 56.329 0.022 0.000 1.543 282 c CB 1.491 44.003 42.510 0.004 0.000 2.211 282 c HN 0.723 nan 8.230 nan 0.000 0.493 283 T N 3.493 118.072 114.554 0.042 0.000 2.853 283 T HA 0.171 4.521 4.350 -0.000 0.000 0.298 283 T C 0.250 174.952 174.700 0.005 0.000 0.978 283 T CA 0.027 62.160 62.100 0.055 0.000 1.152 283 T CB 0.289 69.208 68.868 0.085 0.000 0.914 283 T HN 0.482 nan 8.240 nan 0.000 0.539 284 V N 3.423 123.354 119.914 0.028 0.000 2.508 284 V HA 0.315 4.435 4.120 -0.000 0.000 0.281 284 V C 0.977 176.904 176.094 -0.277 0.000 1.041 284 V CA -0.583 61.717 62.300 -0.001 0.000 1.016 284 V CB 0.768 32.648 31.823 0.094 0.000 0.984 284 V HN 1.054 nan 8.190 nan 0.000 0.478 285 A N 6.832 129.396 122.820 -0.427 0.000 3.019 285 A HA 0.602 4.922 4.320 -0.000 0.000 0.262 285 A C -0.197 176.957 177.584 -0.716 0.000 1.509 285 A CA 0.050 51.401 52.037 -1.143 0.000 1.159 285 A CB -0.778 17.835 19.000 -0.644 0.000 1.042 285 A HN 0.655 nan 8.150 nan 0.000 0.641 286 L N 0.103 121.103 121.223 -0.371 0.000 2.422 286 L HA 0.624 4.964 4.340 -0.000 0.000 0.264 286 L C -0.154 176.906 176.870 0.317 0.000 0.984 286 L CA -0.479 54.407 54.840 0.076 0.000 0.819 286 L CB 2.259 44.339 42.059 0.036 0.000 1.330 286 L HN 0.709 nan 8.230 nan 0.000 0.410 287 H N 0.513 119.701 119.070 0.197 0.000 2.960 287 H HA 0.901 5.457 4.556 -0.000 0.000 0.323 287 H C -1.275 174.083 175.328 0.049 0.000 1.326 287 H CA -1.259 54.907 56.048 0.198 0.000 1.124 287 H CB 1.501 31.479 29.762 0.360 0.000 1.853 287 H HN 0.698 nan 8.280 nan 0.000 0.536 288 A N 1.467 124.214 122.820 -0.120 0.000 2.327 288 A HA 0.563 4.883 4.320 -0.000 0.000 0.283 288 A C -0.378 176.945 177.584 -0.436 0.000 1.127 288 A CA -0.443 51.437 52.037 -0.263 0.000 0.810 288 A CB 0.410 19.329 19.000 -0.135 0.000 1.066 288 A HN 0.687 nan 8.150 nan 0.000 0.492 289 M N 2.849 122.232 119.600 -0.362 0.000 2.215 289 M HA 0.290 4.769 4.480 -0.000 0.000 0.251 289 M C -2.239 173.942 176.300 -0.199 0.000 0.987 289 M CA -0.252 54.864 55.300 -0.307 0.000 1.025 289 M CB 1.683 34.087 32.600 -0.327 0.000 2.064 289 M HN 0.585 nan 8.290 nan 0.000 0.473 290 D N 5.808 126.116 120.400 -0.153 0.000 2.359 290 D HA 0.324 4.964 4.640 -0.000 0.000 0.230 290 D C -0.279 175.981 176.300 -0.066 0.000 1.118 290 D CA -0.038 53.900 54.000 -0.104 0.000 0.844 290 D CB 1.390 42.140 40.800 -0.084 0.000 1.059 290 D HN 0.507 nan 8.370 nan 0.000 0.493 291 I N 3.892 124.434 120.570 -0.047 0.000 2.342 291 I HA 0.207 4.377 4.170 -0.000 0.000 0.291 291 I C -2.046 174.059 176.117 -0.021 0.000 1.010 291 I CA -2.300 58.988 61.300 -0.020 0.000 1.308 291 I CB 0.824 38.825 38.000 0.002 0.000 1.400 291 I HN -0.075 nan 8.210 nan 0.000 0.488 292 P HA 0.189 nan 4.420 nan 0.000 0.269 292 P C -2.462 174.821 177.300 -0.028 0.000 1.209 292 P CA -0.835 62.245 63.100 -0.034 0.000 0.776 292 P CB -0.018 31.650 31.700 -0.053 0.000 0.876 293 P HA 0.095 nan 4.420 nan 0.000 0.272 293 P C -1.546 175.735 177.300 -0.032 0.000 1.223 293 P CA -0.789 62.298 63.100 -0.022 0.000 0.784 293 P CB -0.363 31.325 31.700 -0.019 0.000 0.923 294 P HA -0.024 nan 4.420 nan 0.000 0.236 294 P C 0.873 178.164 177.300 -0.015 0.000 1.177 294 P CA 1.074 64.161 63.100 -0.022 0.000 0.773 294 P CB -0.154 31.530 31.700 -0.026 0.000 0.878 295 T N -1.024 113.523 114.554 -0.013 0.000 2.812 295 T HA 0.066 4.416 4.350 -0.000 0.000 0.264 295 T C 1.260 175.968 174.700 0.012 0.000 1.042 295 T CA 1.375 63.477 62.100 0.002 0.000 1.140 295 T CB -0.616 68.258 68.868 0.010 0.000 0.870 295 T HN 0.201 nan 8.240 nan 0.000 0.445 296 G N 2.232 111.036 108.800 0.007 0.000 2.522 296 G HA2 0.537 4.497 3.960 -0.000 0.000 0.304 296 G HA3 0.537 4.497 3.960 -0.000 0.000 0.304 296 G C -2.722 172.185 174.900 0.012 0.000 1.210 296 G CA -1.392 43.715 45.100 0.012 0.000 0.960 296 G HN 0.083 nan 8.290 nan 0.000 0.497 297 P HA 0.365 nan 4.420 nan 0.000 0.280 297 P C -0.484 176.858 177.300 0.071 0.000 1.244 297 P CA -0.134 62.982 63.100 0.028 0.000 0.784 297 P CB 1.484 33.203 31.700 0.033 0.000 0.913 298 V N -0.504 119.455 119.914 0.075 0.000 3.087 298 V HA 0.599 4.719 4.120 -0.000 0.000 0.306 298 V C -1.192 175.009 176.094 0.178 0.000 1.187 298 V CA -1.035 61.356 62.300 0.152 0.000 0.999 298 V CB 1.781 33.669 31.823 0.108 0.000 1.049 298 V HN 0.384 nan 8.190 nan 0.000 0.431 299 W N 1.063 122.358 121.300 -0.007 0.000 2.415 299 W HA 0.833 5.493 4.660 -0.000 0.000 0.355 299 W C -0.407 176.098 176.519 -0.023 0.000 1.161 299 W CA -0.613 56.723 57.345 -0.015 0.000 1.315 299 W CB 1.689 31.136 29.460 -0.020 0.000 1.261 299 W HN 0.586 nan 8.180 nan 0.000 0.636 300 V N 2.919 122.961 119.914 0.214 0.000 2.623 300 V HA 0.319 4.439 4.120 -0.000 0.000 0.304 300 V C -0.530 175.609 176.094 0.076 0.000 1.054 300 V CA -1.117 61.260 62.300 0.128 0.000 0.882 300 V CB 1.569 33.470 31.823 0.130 0.000 1.002 300 V HN 0.301 nan 8.190 nan 0.000 0.424 301 L N 4.787 125.986 121.223 -0.039 0.000 2.302 301 L HA 0.598 4.938 4.340 -0.000 0.000 0.285 301 L C 1.003 177.912 176.870 0.065 0.000 1.090 301 L CA 0.196 54.934 54.840 -0.169 0.000 0.866 301 L CB 0.677 42.386 42.059 -0.584 0.000 1.244 301 L HN 0.860 nan 8.230 nan 0.000 0.435 302 G N 1.085 109.996 108.800 0.186 0.000 2.736 302 G HA2 0.437 4.397 3.960 -0.000 0.000 0.229 302 G HA3 0.437 4.397 3.960 -0.000 0.000 0.229 302 G C 0.989 176.082 174.900 0.322 0.000 1.380 302 G CA 0.229 45.482 45.100 0.256 0.000 1.040 302 G HN 0.579 nan 8.290 nan 0.000 0.568 303 A N -1.135 121.905 122.820 0.366 0.000 1.997 303 A HA -0.093 4.227 4.320 -0.000 0.000 0.221 303 A C 2.412 180.197 177.584 0.335 0.000 1.172 303 A CA 2.804 55.084 52.037 0.406 0.000 0.645 303 A CB -1.240 17.985 19.000 0.375 0.000 0.813 303 A HN 0.555 nan 8.150 nan 0.000 0.454 304 T N -1.282 113.474 114.554 0.336 0.000 2.699 304 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 304 T C 1.571 176.442 174.700 0.284 0.000 1.036 304 T CA 1.783 64.054 62.100 0.285 0.000 1.147 304 T CB -0.337 68.696 68.868 0.275 0.000 0.862 304 T HN 0.556 nan 8.240 nan 0.000 0.446 305 F N 0.780 120.826 119.950 0.161 0.000 2.179 305 F HA 0.231 4.758 4.527 -0.000 0.000 0.292 305 F C 1.913 177.826 175.800 0.189 0.000 1.089 305 F CA 0.555 58.655 58.000 0.168 0.000 1.295 305 F CB -0.177 38.849 39.000 0.044 0.000 1.041 305 F HN 0.018 nan 8.300 nan 0.000 0.487 306 I N 0.140 120.887 120.570 0.294 0.000 2.454 306 I HA -0.245 3.925 4.170 -0.000 0.000 0.254 306 I C 2.452 178.565 176.117 -0.006 0.000 1.156 306 I CA 0.912 62.283 61.300 0.119 0.000 1.433 306 I CB -0.451 37.524 38.000 -0.043 0.000 1.082 306 I HN 0.084 nan 8.210 nan 0.000 0.432 307 R N 0.827 121.345 120.500 0.031 0.000 2.091 307 R HA -0.242 4.098 4.340 -0.000 0.000 0.238 307 R C 2.309 178.559 176.300 -0.082 0.000 1.136 307 R CA 1.765 57.860 56.100 -0.009 0.000 0.959 307 R CB -0.177 30.147 30.300 0.040 0.000 0.856 307 R HN 0.238 nan 8.270 nan 0.000 0.437 308 K N -0.618 119.648 120.400 -0.223 0.000 2.116 308 K HA -0.025 4.295 4.320 -0.000 0.000 0.203 308 K C -0.396 175.775 176.600 -0.714 0.000 1.052 308 K CA 0.858 56.819 56.287 -0.543 0.000 0.952 308 K CB 0.298 32.308 32.500 -0.817 0.000 0.729 308 K HN -0.086 nan 8.250 nan 0.000 0.446 309 F N 0.704 120.557 119.950 -0.162 0.000 2.445 309 F HA 0.215 4.742 4.527 -0.000 0.000 0.348 309 F C -0.658 175.212 175.800 0.117 0.000 1.125 309 F CA -1.369 56.610 58.000 -0.035 0.000 0.983 309 F CB 0.620 39.501 39.000 -0.198 0.000 1.198 309 F HN -0.102 nan 8.300 nan 0.000 0.436 310 Y N 2.842 123.284 120.300 0.236 0.000 2.721 310 Y HA 0.182 4.732 4.550 -0.000 0.000 0.329 310 Y C 0.153 176.164 175.900 0.186 0.000 1.211 310 Y CA 0.567 58.794 58.100 0.212 0.000 1.512 310 Y CB 0.274 38.856 38.460 0.203 0.000 1.249 310 Y HN 0.569 nan 8.280 nan 0.000 0.549 311 T N 7.439 121.885 114.554 -0.180 0.000 2.812 311 T HA 0.220 4.570 4.350 -0.000 0.000 0.282 311 T C -1.056 173.300 174.700 -0.572 0.000 0.990 311 T CA -0.847 61.069 62.100 -0.307 0.000 0.960 311 T CB 1.024 69.671 68.868 -0.367 0.000 0.948 311 T HN 0.652 nan 8.240 nan 0.000 0.438 312 E N 2.727 122.522 120.200 -0.674 0.000 2.171 312 E HA 0.462 4.812 4.350 -0.000 0.000 0.271 312 E C -1.338 174.633 176.600 -1.048 0.000 0.916 312 E CA -0.718 55.249 56.400 -0.722 0.000 0.774 312 E CB 0.782 30.032 29.700 -0.751 0.000 1.128 312 E HN 0.424 nan 8.360 nan 0.000 0.403 313 F N 2.980 122.337 119.950 -0.988 0.000 2.361 313 F HA 0.238 4.765 4.527 -0.000 0.000 0.364 313 F C 0.159 175.459 175.800 -0.833 0.000 1.117 313 F CA -0.858 56.343 58.000 -1.332 0.000 1.071 313 F CB 1.226 38.709 39.000 -2.528 0.000 1.188 313 F HN 0.284 nan 8.300 nan 0.000 0.464 314 D N 3.131 123.423 120.400 -0.181 0.000 2.414 314 D HA 0.257 4.897 4.640 -0.000 0.000 0.232 314 D C 0.979 177.498 176.300 0.366 0.000 1.070 314 D CA -0.295 53.748 54.000 0.072 0.000 0.839 314 D CB 0.973 41.771 40.800 -0.003 0.000 1.079 314 D HN 0.324 nan 8.370 nan 0.000 0.521 315 R N 2.013 122.757 120.500 0.406 0.000 2.161 315 R HA -0.062 4.278 4.340 -0.000 0.000 0.213 315 R C 1.431 177.887 176.300 0.260 0.000 1.055 315 R CA 0.630 56.976 56.100 0.410 0.000 0.996 315 R CB -0.555 30.020 30.300 0.458 0.000 0.901 315 R HN 0.617 nan 8.270 nan 0.000 0.456 316 H N 0.952 120.112 119.070 0.150 0.000 2.276 316 H HA 0.006 4.562 4.556 -0.000 0.000 0.301 316 H C 0.901 176.258 175.328 0.049 0.000 1.073 316 H CA 2.213 58.307 56.048 0.078 0.000 1.311 316 H CB 0.017 29.804 29.762 0.042 0.000 1.379 316 H HN 0.173 nan 8.280 nan 0.000 0.494 317 N N -0.003 118.704 118.700 0.012 0.000 2.336 317 N HA 0.009 4.749 4.740 -0.000 0.000 0.189 317 N C -0.643 174.859 175.510 -0.014 0.000 1.113 317 N CA 0.293 53.306 53.050 -0.061 0.000 0.858 317 N CB 0.386 38.840 38.487 -0.056 0.000 0.970 317 N HN 0.269 nan 8.380 nan 0.000 0.471 318 N N 1.669 120.414 118.700 0.074 0.000 2.671 318 N HA -0.192 4.548 4.740 -0.000 0.000 0.261 318 N C -0.967 174.605 175.510 0.103 0.000 1.053 318 N CA 0.874 53.990 53.050 0.110 0.000 0.732 318 N CB -0.821 37.676 38.487 0.016 0.000 0.887 318 N HN 0.565 nan 8.380 nan 0.000 0.546 319 R N -1.164 119.434 120.500 0.165 0.000 2.733 319 R HA 0.658 4.998 4.340 -0.000 0.000 0.272 319 R C -1.240 175.100 176.300 0.067 0.000 1.029 319 R CA -0.866 55.293 56.100 0.098 0.000 0.888 319 R CB 1.256 31.564 30.300 0.013 0.000 1.251 319 R HN 0.046 nan 8.270 nan 0.000 0.464 320 I N 0.699 121.214 120.570 -0.092 0.000 2.433 320 I HA 0.479 4.649 4.170 -0.000 0.000 0.292 320 I C 0.096 175.835 176.117 -0.630 0.000 1.001 320 I CA -1.023 59.987 61.300 -0.483 0.000 1.119 320 I CB 2.199 39.846 38.000 -0.588 0.000 1.289 320 I HN 0.843 nan 8.210 nan 0.000 0.438 321 G N 5.081 113.417 108.800 -0.773 0.000 2.420 321 G HA2 0.732 4.692 3.960 -0.000 0.000 0.331 321 G HA3 0.732 4.692 3.960 -0.000 0.000 0.331 321 G C -1.361 173.116 174.900 -0.705 0.000 1.168 321 G CA -0.266 44.300 45.100 -0.890 0.000 0.936 321 G HN 0.308 nan 8.290 nan 0.000 0.479 322 F N 0.601 120.551 119.950 -0.000 0.000 2.495 322 F HA 0.759 5.286 4.527 -0.000 0.000 0.327 322 F C 0.519 176.362 175.800 0.072 0.000 1.103 322 F CA -0.741 57.328 58.000 0.116 0.000 0.949 322 F CB 2.506 41.544 39.000 0.063 0.000 1.142 322 F HN 0.686 nan 8.300 nan 0.000 0.457 323 A N 2.867 125.752 122.820 0.108 0.000 2.527 323 A HA 0.795 5.115 4.320 -0.000 0.000 0.293 323 A C -1.330 176.356 177.584 0.170 0.000 1.117 323 A CA -0.835 51.089 52.037 -0.187 0.000 0.723 323 A CB 1.314 19.664 19.000 -1.082 0.000 1.313 323 A HN 0.749 nan 8.150 nan 0.000 0.411 324 L N 1.451 122.763 121.223 0.149 0.000 2.410 324 L HA 0.429 4.769 4.340 -0.000 0.000 0.273 324 L C 0.905 177.849 176.870 0.123 0.000 1.152 324 L CA -0.235 54.677 54.840 0.120 0.000 0.855 324 L CB 1.159 43.238 42.059 0.034 0.000 1.129 324 L HN 0.866 nan 8.230 nan 0.000 0.463 325 A N 5.300 128.203 122.820 0.139 0.000 2.322 325 A HA 0.724 5.044 4.320 -0.000 0.000 0.269 325 A C -0.086 177.601 177.584 0.172 0.000 1.094 325 A CA -0.346 51.859 52.037 0.281 0.000 0.807 325 A CB 0.845 20.107 19.000 0.437 0.000 1.047 325 A HN 0.921 nan 8.150 nan 0.000 0.487 326 R N 0.000 120.604 120.500 0.173 0.000 2.786 326 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 326 R CA 0.000 56.156 56.100 0.093 0.000 0.921 326 R CB 0.000 30.276 30.300 -0.041 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535