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_C 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 0.945 121.355 120.400 0.015 0.000 2.755 -1 D HA -0.110 4.529 4.640 -0.001 0.000 0.227 -1 D C 0.219 176.537 176.300 0.029 0.000 1.211 -1 D CA 0.866 54.878 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 0.189 121.432 121.223 0.034 0.000 2.326 0 L HA 0.525 4.865 4.340 -0.001 0.000 0.278 0 L C -0.208 176.698 176.870 0.060 0.000 1.092 0 L CA -0.168 54.699 54.840 0.044 0.000 0.810 0 L CB 0.926 43.010 42.059 0.042 0.000 1.153 0 L HN 0.153 nan 8.230 nan 0.000 0.439 1 I N 4.321 124.930 120.570 0.065 0.000 2.521 1 I HA 0.251 4.421 4.170 -0.001 0.000 0.277 1 I C -0.437 175.726 176.117 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 7.613 123.363 115.700 0.083 0.000 2.448 2 S HA 0.578 5.047 4.470 -0.001 0.000 0.320 2 S C -2.503 172.135 174.600 0.064 0.000 1.071 2 S CA -1.361 56.882 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 -1.282 176.025 177.300 0.012 0.000 1.283 3 P CA -0.689 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 3.024 122.911 119.914 -0.044 0.000 2.350 4 V HA 0.162 4.282 4.120 -0.001 0.000 0.285 4 V C 0.546 176.614 176.094 -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 33.375 31.823 -0.213 0.000 1.000 4 V HN 0.282 nan 8.190 nan 0.000 0.433 5 V N 6.777 126.701 119.914 0.018 0.000 2.637 5 V HA 0.272 4.392 4.120 -0.001 0.000 0.296 5 V C 0.286 176.398 176.094 0.030 0.000 1.046 5 V CA 0.036 62.356 62.300 0.034 0.000 1.066 5 V CB 1.222 33.075 31.823 0.050 0.000 0.968 5 V HN 0.600 nan 8.190 nan 0.000 0.483 6 L N 3.786 125.023 121.223 0.023 0.000 2.352 6 L HA 0.563 4.902 4.340 -0.001 0.000 0.269 6 L C 0.216 177.031 176.870 -0.093 0.000 1.034 6 L CA -0.461 54.376 54.840 -0.006 0.000 0.806 6 L CB 1.755 43.852 42.059 0.063 0.000 1.244 6 L HN 0.505 nan 8.230 nan 0.000 0.447 7 T N 0.991 115.362 114.554 -0.304 0.000 2.771 7 T HA 0.196 4.546 4.350 -0.001 0.000 0.281 7 T C -0.205 174.178 174.700 -0.529 0.000 0.982 7 T CA -0.447 61.402 62.100 -0.417 0.000 0.978 7 T CB 0.897 69.399 68.868 -0.611 0.000 0.930 7 T HN 0.380 nan 8.240 nan 0.000 0.447 8 N N 2.870 121.334 118.700 -0.393 0.000 2.437 8 N HA 0.108 4.848 4.740 -0.001 0.000 0.243 8 N C -1.421 173.853 175.510 -0.394 0.000 1.041 8 N CA -0.473 52.202 53.050 -0.624 0.000 0.940 8 N CB 0.125 38.374 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 -0.001 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 5.125 125.982 121.223 -0.611 0.000 3.839 10 L HA -0.477 3.862 4.340 -0.001 0.000 0.416 10 L C 0.353 177.080 176.870 -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 40.216 42.059 -0.583 0.000 1.891 10 L HN 0.903 nan 8.230 nan 0.000 0.963 11 N N -1.585 116.954 118.700 -0.268 0.000 2.753 11 N HA -0.210 4.530 4.740 -0.001 0.000 0.251 11 N C 1.011 176.528 175.510 0.013 0.000 1.097 11 N CA 1.465 54.447 53.050 -0.113 0.000 0.786 11 N CB -1.097 37.403 38.487 0.022 0.000 1.137 11 N HN 0.898 nan 8.380 nan 0.000 0.566 12 S N -2.553 113.089 115.700 -0.096 0.000 2.631 12 S HA 0.210 4.680 4.470 -0.001 0.000 0.246 12 S C 0.243 174.891 174.600 0.080 0.000 1.068 12 S CA -0.299 57.943 58.200 0.069 0.000 0.995 12 S CB 1.004 64.242 63.200 0.064 0.000 0.944 12 S HN 0.241 nan 8.310 nan 0.000 0.529 13 Q N 0.374 120.178 119.800 0.007 0.000 2.292 13 Q HA 0.498 4.837 4.340 -0.001 0.000 0.270 13 Q C -2.152 173.780 176.000 -0.113 0.000 1.024 13 Q CA -0.436 55.457 55.803 0.151 0.000 0.768 13 Q CB 2.063 31.061 28.738 0.435 0.000 1.250 13 Q HN 0.456 nan 8.270 nan 0.000 0.447 14 Y N 2.494 122.759 120.300 -0.060 0.000 2.326 14 Y HA 0.444 4.994 4.550 -0.001 0.000 0.331 14 Y C -0.792 175.090 175.900 -0.031 0.000 0.962 14 Y CA -0.880 57.063 58.100 -0.263 0.000 1.167 14 Y CB 0.936 38.996 38.460 -0.666 0.000 1.148 14 Y HN 0.502 nan 8.280 nan 0.000 0.463 15 Y N 0.146 120.532 120.300 0.144 0.000 2.615 15 Y HA 1.010 5.559 4.550 -0.001 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 1.400 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 0.145 109.248 108.800 0.505 0.000 2.798 16 G HA2 0.590 4.549 3.960 -0.001 0.000 0.286 16 G HA3 0.590 4.549 3.960 -0.001 0.000 0.286 16 G C -1.784 173.335 174.900 0.365 0.000 1.389 16 G CA -1.187 44.150 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 0.590 4.939 4.350 -0.001 0.000 0.272 17 E C -0.330 176.370 176.600 0.167 0.000 0.982 17 E CA -0.516 55.992 56.400 0.180 0.000 0.842 17 E CB 2.311 32.084 29.700 0.121 0.000 1.144 17 E HN 0.544 nan 8.360 nan 0.000 0.397 18 I N -2.319 118.317 120.570 0.110 0.000 2.969 18 I HA 0.793 4.963 4.170 -0.001 0.000 0.307 18 I C -0.374 175.793 176.117 0.083 0.000 1.149 18 I CA -0.995 60.353 61.300 0.080 0.000 1.008 18 I CB 2.306 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 4.255 113.089 108.800 0.057 0.000 2.452 19 G HA2 0.761 4.721 3.960 -0.001 0.000 0.324 19 G HA3 0.761 4.721 3.960 -0.001 0.000 0.324 19 G C -1.154 173.775 174.900 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 -0.001 0.000 0.289 20 I C 0.653 176.866 176.117 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 -0.288 0.000 1.249 20 I HN 1.046 nan 8.210 nan 0.000 0.429 21 G N 4.314 113.195 108.800 0.135 0.000 2.660 21 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.247 21 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.247 21 G C -0.606 174.372 174.900 0.131 0.000 1.328 21 G CA -0.804 44.411 45.100 0.193 0.000 0.884 21 G HN 0.571 nan 8.290 nan 0.000 0.531 22 T N 3.381 118.014 114.554 0.130 0.000 2.833 22 T HA 0.667 5.016 4.350 -0.001 0.000 0.297 22 T C -2.112 172.635 174.700 0.079 0.000 1.015 22 T CA -0.525 61.628 62.100 0.089 0.000 0.963 22 T CB 2.328 71.243 68.868 0.078 0.000 0.955 22 T HN 0.665 nan 8.240 nan 0.000 0.449 23 P HA 0.365 nan 4.420 nan 0.000 0.275 23 P C -2.848 174.491 177.300 0.065 0.000 1.266 23 P CA -1.831 61.299 63.100 0.052 0.000 0.793 23 P CB -0.374 31.346 31.700 0.034 0.000 1.074 24 P HA 0.224 nan 4.420 nan 0.000 0.279 24 P C -0.615 176.716 177.300 0.052 0.000 1.239 24 P CA 0.094 63.235 63.100 0.069 0.000 0.789 24 P CB 0.466 32.194 31.700 0.047 0.000 0.933 25 Q N 0.870 120.736 119.800 0.110 0.000 2.278 25 Q HA 0.362 4.702 4.340 -0.001 0.000 0.257 25 Q C -0.191 175.706 176.000 -0.171 0.000 0.928 25 Q CA -0.279 55.536 55.803 0.021 0.000 0.932 25 Q CB 0.997 29.881 28.738 0.243 0.000 1.221 25 Q HN 0.354 nan 8.270 nan 0.000 0.434 26 T N 2.913 117.217 114.554 -0.417 0.000 2.837 26 T HA 0.559 4.908 4.350 -0.001 0.000 0.285 26 T C -0.832 173.360 174.700 -0.848 0.000 0.984 26 T CA -0.181 61.693 62.100 -0.377 0.000 1.049 26 T CB 0.318 69.069 68.868 -0.195 0.000 0.947 26 T HN 0.254 nan 8.240 nan 0.000 0.472 27 F N 1.177 121.101 119.950 -0.043 0.000 2.576 27 F HA 0.491 5.017 4.527 -0.001 0.000 0.313 27 F C 0.307 176.073 175.800 -0.057 0.000 1.078 27 F CA -1.278 56.680 58.000 -0.070 0.000 0.921 27 F CB 1.806 40.721 39.000 -0.143 0.000 1.232 27 F HN 0.227 nan 8.300 nan 0.000 0.459 28 K N 2.251 122.705 120.400 0.090 0.000 2.227 28 K HA 0.656 4.975 4.320 -0.001 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 0.508 120.406 119.914 -0.027 0.000 2.876 29 V HA 0.508 4.628 4.120 -0.001 0.000 0.312 29 V C -0.225 175.719 176.094 -0.251 0.000 1.085 29 V CA -1.144 60.994 62.300 -0.271 0.000 0.945 29 V CB 1.563 33.076 31.823 -0.517 0.000 1.017 29 V HN 0.575 nan 8.190 nan 0.000 0.428 30 I N 3.351 123.666 120.570 -0.426 0.000 2.471 30 I HA 0.256 4.426 4.170 -0.001 0.000 0.286 30 I C -0.514 175.399 176.117 -0.340 0.000 1.079 30 I CA 0.307 61.410 61.300 -0.329 0.000 1.398 30 I CB 0.767 38.378 38.000 -0.648 0.000 1.403 30 I HN 0.594 nan 8.210 nan 0.000 0.530 31 F N 4.466 124.351 119.950 -0.108 0.000 2.404 31 F HA 0.133 4.660 4.527 -0.001 0.000 0.359 31 F C 0.669 176.380 175.800 -0.149 0.000 1.134 31 F CA -0.490 57.419 58.000 -0.151 0.000 1.160 31 F CB 0.120 39.031 39.000 -0.148 0.000 1.186 31 F HN 0.360 nan 8.300 nan 0.000 0.526 32 D N 2.316 122.675 120.400 -0.068 0.000 2.428 32 D HA 0.094 4.734 4.640 -0.001 0.000 0.221 32 D C 1.088 177.375 176.300 -0.021 0.000 1.123 32 D CA -0.183 53.792 54.000 -0.042 0.000 0.869 32 D CB 0.867 41.635 40.800 -0.054 0.000 1.032 32 D HN 0.564 nan 8.370 nan 0.000 0.506 33 T N -0.189 114.336 114.554 -0.049 0.000 3.148 33 T HA 0.105 4.454 4.350 -0.001 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 1.038 109.949 108.800 0.184 0.000 2.985 34 G HA2 0.378 4.337 3.960 -0.001 0.000 0.209 34 G HA3 0.378 4.337 3.960 -0.001 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 -2.591 113.248 115.700 0.231 0.000 2.688 35 S HA 0.708 5.178 4.470 -0.001 0.000 0.275 35 S C -0.221 174.495 174.600 0.194 0.000 1.175 35 S CA 0.074 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 0.752 nan 8.310 nan 0.000 0.482 36 A N 0.397 123.325 122.820 0.181 0.000 2.674 36 A HA 0.528 4.848 4.320 -0.001 0.000 0.274 36 A C -0.281 177.383 177.584 0.134 0.000 1.065 36 A CA -0.408 51.709 52.037 0.133 0.000 0.978 36 A CB -0.605 18.471 19.000 0.126 0.000 1.242 36 A HN 0.682 nan 8.150 nan 0.000 0.583 37 N N -0.589 118.229 118.700 0.197 0.000 2.404 37 N HA 0.625 5.365 4.740 -0.001 0.000 0.297 37 N C -1.031 174.565 175.510 0.145 0.000 1.163 37 N CA -0.478 52.702 53.050 0.217 0.000 0.864 37 N CB 2.000 40.741 38.487 0.423 0.000 1.247 37 N HN 0.211 nan 8.380 nan 0.000 0.510 38 L N 2.757 124.014 121.223 0.057 0.000 2.295 38 L HA 0.661 5.001 4.340 -0.001 0.000 0.285 38 L C -1.332 175.509 176.870 -0.049 0.000 1.035 38 L CA -0.472 54.320 54.840 -0.080 0.000 0.806 38 L CB 0.197 42.191 42.059 -0.109 0.000 1.214 38 L HN 0.602 nan 8.230 nan 0.000 0.426 39 W N 5.338 126.514 121.300 -0.206 0.000 3.118 39 W HA 0.753 5.413 4.660 -0.001 0.000 0.328 39 W C -1.750 174.591 176.519 -0.297 0.000 1.239 39 W CA -0.970 56.208 57.345 -0.280 0.000 1.176 39 W CB 0.828 30.134 29.460 -0.257 0.000 1.433 39 W HN 0.606 nan 8.180 nan 0.000 0.562 40 V N -1.819 118.105 119.914 0.017 0.000 3.078 40 V HA 0.720 4.839 4.120 -0.001 0.000 0.311 40 V C -2.861 173.312 176.094 0.132 0.000 1.138 40 V CA -2.999 59.210 62.300 -0.152 0.000 1.007 40 V CB 1.783 33.132 31.823 -0.790 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 -0.551 176.823 177.300 0.123 0.000 1.231 41 P CA 0.176 63.360 63.100 0.140 0.000 0.790 41 P CB 1.125 32.925 31.700 0.166 0.000 0.951 42 S N 0.054 115.811 115.700 0.096 0.000 2.621 42 S HA 0.287 4.756 4.470 -0.001 0.000 0.302 42 S C 1.381 176.056 174.600 0.124 0.000 1.093 42 S CA -0.318 57.961 58.200 0.132 0.000 1.017 42 S CB 0.729 63.973 63.200 0.073 0.000 1.077 42 S HN 0.380 nan 8.310 nan 0.000 0.517 43 T N 2.025 116.646 114.554 0.113 0.000 2.881 43 T HA -0.021 4.329 4.350 -0.001 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 68.609 68.868 0.027 0.000 0.871 43 T HN 0.519 nan 8.240 nan 0.000 0.479 44 K N 0.592 121.063 120.400 0.119 0.000 2.486 44 K HA 0.137 4.456 4.320 -0.001 0.000 0.194 44 K C 0.814 177.497 176.600 0.138 0.000 1.033 44 K CA -0.149 56.224 56.287 0.142 0.000 1.004 44 K CB -0.625 32.026 32.500 0.252 0.000 0.798 44 K HN 0.336 nan 8.250 nan 0.000 0.495 45 c N 1.662 120.336 118.600 0.124 0.000 2.590 45 c HA -0.004 4.566 4.570 -0.001 0.000 0.411 45 c C 2.211 176.396 174.090 0.158 0.000 1.420 45 c CA 0.246 56.653 56.329 0.130 0.000 1.643 45 c CB -0.605 41.973 42.510 0.113 0.000 2.528 45 c HN 0.712 nan 8.230 nan 0.000 0.606 46 S N 4.238 120.065 115.700 0.212 0.000 2.327 46 S HA 0.072 4.541 4.470 -0.001 0.000 0.213 46 S C 0.078 174.749 174.600 0.119 0.000 1.032 46 S CA 0.774 59.065 58.200 0.151 0.000 0.960 46 S CB -0.579 62.697 63.200 0.128 0.000 0.900 46 S HN 1.147 nan 8.310 nan 0.000 0.469 47 Y N 0.595 120.910 120.300 0.026 0.000 2.883 47 Y HA -0.107 4.442 4.550 -0.001 0.000 0.071 47 Y C 0.878 176.802 175.900 0.041 0.000 2.067 47 Y CA 0.202 58.323 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 -0.001 0.000 0.214 48 L C 2.315 179.250 176.870 0.107 0.000 1.076 48 L CA 2.118 57.006 54.840 0.080 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 -0.001 0.000 0.221 49 A C 2.204 179.937 177.584 0.247 0.000 1.165 49 A CA 1.918 54.083 52.037 0.213 0.000 0.645 49 A CB -1.379 17.798 19.000 0.295 0.000 0.807 49 A HN 0.677 nan 8.150 nan 0.000 0.453 50 c N -1.086 117.640 118.600 0.209 0.000 2.472 50 c HA 0.139 4.708 4.570 -0.001 0.000 0.278 50 c C 2.483 176.638 174.090 0.108 0.000 1.447 50 c CA 0.318 56.758 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 0.189 4.148 3.960 -0.001 0.000 0.218 51 G HA3 0.189 4.148 3.960 -0.001 0.000 0.218 51 G C 1.079 175.936 174.900 -0.071 0.000 1.170 51 G CA 0.156 45.258 45.100 0.002 0.000 0.769 51 G HN 0.567 nan 8.290 nan 0.000 0.546 52 I N -0.558 119.912 120.570 -0.166 0.000 4.227 52 I HA 0.275 4.444 4.170 -0.001 0.000 0.334 52 I C 0.152 175.934 176.117 -0.558 0.000 1.341 52 I CA -0.129 60.952 61.300 -0.366 0.000 1.123 52 I CB 0.448 38.188 38.000 -0.435 0.000 1.097 52 I HN 0.047 nan 8.210 nan 0.000 0.399 53 H N -0.681 118.381 119.070 -0.012 0.000 2.797 53 H HA 0.440 4.996 4.556 -0.001 0.000 0.362 53 H C -0.254 175.093 175.328 0.032 0.000 1.183 53 H CA -0.717 55.326 56.048 -0.009 0.000 1.197 53 H CB 1.559 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 1.004 116.821 115.700 0.194 0.000 2.565 54 S HA 0.349 4.818 4.470 -0.001 0.000 0.276 54 S C 0.189 174.993 174.600 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 -0.058 0.000 0.918 54 S HN 0.215 nan 8.310 nan 0.000 0.505 55 L N 3.001 124.409 121.223 0.309 0.000 2.362 55 L HA 0.427 4.767 4.340 -0.001 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 1.056 43.225 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 0.304 0.000 2.442 56 Y HA 0.217 4.766 4.550 -0.001 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 0.272 0.000 1.365 56 Y CB 0.880 39.349 38.460 0.014 0.000 1.233 56 Y HN 0.544 nan 8.280 nan 0.000 0.529 57 E N 3.527 123.404 120.200 -0.539 0.000 2.183 57 E HA 0.211 4.561 4.350 -0.001 0.000 0.250 57 E C 0.313 176.415 176.600 -0.829 0.000 0.901 57 E CA -0.070 56.018 56.400 -0.520 0.000 0.741 57 E CB 0.488 30.055 29.700 -0.221 0.000 1.182 57 E HN 0.649 nan 8.360 nan 0.000 0.425 58 S N 1.944 117.056 115.700 -0.980 0.000 2.469 58 S HA -0.130 4.340 4.470 -0.001 0.000 0.238 58 S C 1.713 175.985 174.600 -0.547 0.000 0.998 58 S CA 1.041 58.682 58.200 -0.932 0.000 0.957 58 S CB -0.039 62.272 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 -0.362 0.000 2.447 59 S HA -0.026 4.444 4.470 -0.001 0.000 0.233 59 S C 0.951 175.490 174.600 -0.102 0.000 1.006 59 S CA 1.025 59.121 58.200 -0.174 0.000 0.957 59 S CB -0.312 62.807 63.200 -0.135 0.000 0.773 59 S HN 0.563 nan 8.310 nan 0.000 0.507 60 D N 0.411 120.739 120.400 -0.120 0.000 2.369 60 D HA 0.155 4.795 4.640 -0.001 0.000 0.211 60 D C 0.116 176.418 176.300 0.002 0.000 1.077 60 D CA 0.189 54.159 54.000 -0.050 0.000 0.842 60 D CB 0.478 41.244 40.800 -0.057 0.000 0.947 60 D HN 0.192 nan 8.370 nan 0.000 0.509 61 S N 0.102 115.817 115.700 0.026 0.000 2.474 61 S HA 0.230 4.699 4.470 -0.001 0.000 0.321 61 S C 1.244 175.938 174.600 0.157 0.000 1.080 61 S CA -0.557 57.720 58.200 0.128 0.000 1.106 61 S CB 1.193 64.539 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 -0.001 0.000 0.231 62 S C 1.399 176.076 174.600 0.128 0.000 0.996 62 S CA 0.841 59.108 58.200 0.112 0.000 0.942 62 S CB -0.408 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 -0.433 115.359 115.700 0.153 0.000 2.556 63 S HA 0.217 4.686 4.470 -0.001 0.000 0.216 63 S C 0.268 174.974 174.600 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 62.457 63.200 0.108 0.000 0.790 63 S HN 0.580 nan 8.310 nan 0.000 0.504 64 Y N 3.671 124.052 120.300 0.135 0.000 2.712 64 Y HA 0.346 4.896 4.550 -0.001 0.000 0.333 64 Y C -0.064 175.900 175.900 0.107 0.000 1.225 64 Y CA -0.351 57.853 58.100 0.172 0.000 1.499 64 Y CB 0.185 38.763 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 0.213 4.692 4.480 -0.001 0.000 0.301 65 M C -0.520 175.239 176.300 -0.901 0.000 0.987 65 M CA -0.645 54.276 55.300 -0.632 0.000 0.921 65 M CB 1.837 34.278 32.600 -0.265 0.000 1.569 65 M HN 0.746 nan 8.290 nan 0.000 0.431 66 E N 2.128 121.884 120.200 -0.741 0.000 2.398 66 E HA 0.011 4.361 4.350 -0.001 0.000 0.263 66 E C -0.133 176.364 176.600 -0.171 0.000 1.046 66 E CA 0.366 56.552 56.400 -0.357 0.000 0.908 66 E CB 0.989 30.635 29.700 -0.091 0.000 0.963 66 E HN 0.733 nan 8.360 nan 0.000 0.431 67 N N 1.864 120.533 118.700 -0.051 0.000 2.995 67 N HA 0.038 4.778 4.740 -0.001 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 0.343 38.808 38.487 -0.036 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 3.744 3.960 -0.001 0.000 0.261 68 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.261 68 G C -0.334 174.616 174.900 0.083 0.000 0.980 68 G CA 0.622 45.750 45.100 0.046 0.000 0.632 68 G HN 0.522 nan 8.290 nan 0.000 0.533 69 D N 0.975 121.427 120.400 0.086 0.000 2.378 69 D HA 0.385 5.025 4.640 -0.001 0.000 0.238 69 D C 0.661 177.042 176.300 0.136 0.000 1.180 69 D CA 0.064 54.112 54.000 0.080 0.000 0.895 69 D CB 0.458 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 -0.364 120.100 120.400 0.106 0.000 2.472 70 D HA 0.015 4.654 4.640 -0.001 0.000 0.237 70 D C -1.069 175.322 176.300 0.151 0.000 1.141 70 D CA 0.273 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 3.050 122.975 119.950 -0.042 0.000 2.500 71 F HA 0.396 4.922 4.527 -0.001 0.000 0.349 71 F C -1.171 174.530 175.800 -0.164 0.000 1.127 71 F CA -0.495 57.444 58.000 -0.102 0.000 0.998 71 F CB 1.404 40.322 39.000 -0.136 0.000 1.237 71 F HN 0.156 nan 8.300 nan 0.000 0.439 72 T N 7.995 122.131 114.554 -0.696 0.000 2.809 72 T HA 0.580 4.929 4.350 -0.001 0.000 0.284 72 T C -1.012 173.141 174.700 -0.912 0.000 0.992 72 T CA -0.443 61.228 62.100 -0.715 0.000 0.957 72 T CB 1.187 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 2.738 122.659 120.570 -1.080 0.000 2.686 73 I HA 0.562 4.732 4.170 -0.001 0.000 0.295 73 I C -1.455 174.082 176.117 -0.968 0.000 1.114 73 I CA -0.922 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 5.634 124.396 119.070 -0.513 0.000 2.495 74 H HA 0.573 5.128 4.556 -0.001 0.000 0.348 74 H C -1.560 173.536 175.328 -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 -0.001 0.000 0.340 75 Y C 1.737 177.715 175.900 0.131 0.000 1.038 75 Y CA -0.764 57.429 58.100 0.155 0.000 1.100 75 Y CB 1.344 39.928 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 3.724 3.960 -0.001 0.000 0.220 76 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.220 76 G C 1.414 176.412 174.900 0.162 0.000 1.136 76 G CA 1.537 46.734 45.100 0.162 0.000 0.759 76 G HN 0.551 nan 8.290 nan 0.000 0.562 77 S N -0.262 115.557 115.700 0.197 0.000 2.527 77 S HA 0.425 4.895 4.470 -0.001 0.000 0.222 77 S C 0.860 175.582 174.600 0.202 0.000 0.985 77 S CA 0.734 59.017 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 0.640 109.613 108.800 0.288 0.000 2.361 78 G HA2 0.208 4.168 3.960 -0.001 0.000 0.305 78 G HA3 0.208 4.168 3.960 -0.001 0.000 0.305 78 G C -1.418 173.631 174.900 0.247 0.000 1.367 78 G CA -1.115 44.137 45.100 0.253 0.000 0.951 78 G HN 0.198 nan 8.290 nan 0.000 0.615 79 R N -0.304 120.258 120.500 0.104 0.000 2.407 79 R HA 0.744 5.083 4.340 -0.001 0.000 0.303 79 R C -0.927 175.249 176.300 -0.208 0.000 0.981 79 R CA -0.585 55.431 56.100 -0.140 0.000 0.905 79 R CB 1.706 31.885 30.300 -0.202 0.000 1.099 79 R HN 0.465 nan 8.270 nan 0.000 0.459 80 V N 3.934 123.606 119.914 -0.403 0.000 2.680 80 V HA 0.503 4.622 4.120 -0.001 0.000 0.309 80 V C -0.527 175.215 176.094 -0.587 0.000 1.052 80 V CA -0.742 61.226 62.300 -0.553 0.000 0.908 80 V CB 2.016 33.371 31.823 -0.780 0.000 1.001 80 V HN 0.776 nan 8.190 nan 0.000 0.431 81 K N 1.247 121.360 120.400 -0.479 0.000 2.508 81 K HA 0.827 5.147 4.320 -0.001 0.000 0.260 81 K C -0.139 176.355 176.600 -0.178 0.000 0.949 81 K CA 0.068 56.158 56.287 -0.330 0.000 0.834 81 K CB 2.532 34.874 32.500 -0.262 0.000 1.365 81 K HN 0.922 nan 8.250 nan 0.000 0.437 82 G N 1.098 109.894 108.800 -0.006 0.000 2.565 82 G HA2 0.416 4.376 3.960 -0.001 0.000 0.142 82 G HA3 0.416 4.376 3.960 -0.001 0.000 0.142 82 G C -1.885 173.103 174.900 0.147 0.000 1.181 82 G CA -0.428 44.679 45.100 0.011 0.000 1.066 82 G HN 0.559 nan 8.290 nan 0.000 0.530 83 F N -0.663 119.320 119.950 0.054 0.000 2.645 83 F HA 0.834 5.361 4.527 -0.001 0.000 0.310 83 F C -0.997 174.765 175.800 -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 2.214 123.498 121.223 0.102 0.000 2.350 84 L HA 0.663 5.003 4.340 -0.001 0.000 0.275 84 L C 0.084 176.920 176.870 -0.058 0.000 1.099 84 L CA -0.311 54.452 54.840 -0.129 0.000 0.808 84 L CB 1.403 43.421 42.059 -0.069 0.000 1.149 84 L HN 0.779 nan 8.230 nan 0.000 0.442 85 S N 0.893 116.348 115.700 -0.407 0.000 2.632 85 S HA 0.495 4.965 4.470 -0.001 0.000 0.289 85 S C -1.203 173.082 174.600 -0.525 0.000 1.115 85 S CA -0.669 57.322 58.200 -0.349 0.000 0.889 85 S CB 2.415 65.463 63.200 -0.254 0.000 1.116 85 S HN 0.607 nan 8.310 nan 0.000 0.486 86 Q N 1.263 120.906 119.800 -0.261 0.000 2.375 86 Q HA 0.645 4.984 4.340 -0.001 0.000 0.271 86 Q C -2.067 174.008 176.000 0.124 0.000 1.074 86 Q CA -0.506 55.238 55.803 -0.099 0.000 0.808 86 Q CB 1.848 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 0.293 120.856 120.400 0.272 0.000 2.692 87 D HA 0.278 4.917 4.640 -0.001 0.000 0.290 87 D C -1.350 175.023 176.300 0.122 0.000 1.281 87 D CA -0.337 53.815 54.000 0.253 0.000 0.804 87 D CB 2.378 43.423 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 0.496 4.965 4.470 -0.001 0.000 0.277 88 S C -0.276 174.314 174.600 -0.016 0.000 1.297 88 S CA -0.441 57.770 58.200 0.018 0.000 1.052 88 S CB 0.824 64.042 63.200 0.030 0.000 0.917 88 S HN 0.225 nan 8.310 nan 0.000 0.492 89 V N 3.955 123.844 119.914 -0.043 0.000 2.487 89 V HA 0.412 4.532 4.120 -0.001 0.000 0.298 89 V C -0.092 175.987 176.094 -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 -0.001 0.000 0.280 90 T C -0.698 174.028 174.700 0.043 0.000 0.987 90 T CA -0.386 61.727 62.100 0.022 0.000 0.966 90 T CB 1.589 70.474 68.868 0.028 0.000 0.933 90 T HN 0.536 nan 8.240 nan 0.000 0.442 91 V N 2.806 122.759 119.914 0.064 0.000 2.623 91 V HA 0.677 4.797 4.120 -0.001 0.000 0.304 91 V C 0.531 176.683 176.094 0.098 0.000 1.054 91 V CA 0.411 62.775 62.300 0.107 0.000 0.882 91 V CB 0.997 32.915 31.823 0.158 0.000 1.002 91 V HN 1.169 nan 8.190 nan 0.000 0.424 92 G N 4.422 113.275 108.800 0.089 0.000 2.198 92 G HA2 0.033 3.992 3.960 -0.001 0.000 0.260 92 G HA3 0.033 3.992 3.960 -0.001 0.000 0.260 92 G C 1.471 176.406 174.900 0.059 0.000 1.025 92 G CA 0.914 46.054 45.100 0.067 0.000 0.769 92 G HN 2.660 nan 8.290 nan 0.000 0.507 93 G N -1.639 107.194 108.800 0.055 0.000 2.168 93 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.263 93 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.263 93 G C 0.324 175.247 174.900 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 1.498 122.094 120.570 0.043 0.000 2.339 94 I HA 0.403 4.573 4.170 -0.001 0.000 0.290 94 I C 0.106 176.240 176.117 0.028 0.000 0.994 94 I CA -0.562 60.759 61.300 0.035 0.000 1.191 94 I CB 1.928 39.955 38.000 0.045 0.000 1.343 94 I HN -0.044 nan 8.210 nan 0.000 0.458 95 T N 6.417 120.979 114.554 0.014 0.000 2.767 95 T HA 0.540 4.890 4.350 -0.001 0.000 0.284 95 T C -0.216 174.471 174.700 -0.021 0.000 0.973 95 T CA -0.504 61.596 62.100 0.000 0.000 0.996 95 T CB 1.266 70.135 68.868 0.002 0.000 0.927 95 T HN 0.434 nan 8.240 nan 0.000 0.456 96 V N 1.262 121.151 119.914 -0.042 0.000 2.823 96 V HA 0.780 4.899 4.120 -0.001 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 33.570 31.823 -0.091 0.000 1.013 96 V HN 0.723 nan 8.190 nan 0.000 0.430 100 T N 4.334 118.969 114.554 0.135 0.000 2.744 100 T HA 0.756 5.106 4.350 -0.001 0.000 0.291 100 T C -0.895 173.824 174.700 0.031 0.000 0.957 100 T CA -0.128 61.986 62.100 0.022 0.000 1.002 100 T CB -0.247 68.620 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 -0.001 0.000 0.314 101 F C 0.088 175.600 175.800 -0.481 0.000 1.075 101 F CA -1.615 56.200 58.000 -0.309 0.000 0.945 101 F CB 0.879 39.687 39.000 -0.320 0.000 1.310 101 F HN 0.572 nan 8.300 nan 0.000 0.467 102 G N 0.574 108.966 108.800 -0.680 0.000 2.377 102 G HA2 0.408 4.367 3.960 -0.001 0.000 0.299 102 G HA3 0.408 4.367 3.960 -0.001 0.000 0.299 102 G C -1.135 173.495 174.900 -0.450 0.000 1.150 102 G CA -0.679 43.858 45.100 -0.939 0.000 0.847 102 G HN 0.741 nan 8.290 nan 0.000 0.501 103 E N 1.457 121.303 120.200 -0.589 0.000 1.941 103 E HA 0.177 4.527 4.350 -0.001 0.000 0.275 103 E C -0.240 176.090 176.600 -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 3.368 123.150 119.914 -0.219 0.000 2.508 104 V HA 0.003 4.123 4.120 -0.001 0.000 0.281 104 V C 1.376 177.372 176.094 -0.164 0.000 1.041 104 V CA 0.496 62.658 62.300 -0.230 0.000 1.016 104 V CB 1.148 32.740 31.823 -0.384 0.000 0.984 104 V HN 0.771 nan 8.190 nan 0.000 0.478 105 T N 0.724 115.184 114.554 -0.156 0.000 2.975 105 T HA 0.165 4.514 4.350 -0.001 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 0.169 69.081 68.868 0.073 0.000 1.087 105 T HN 0.566 nan 8.240 nan 0.000 0.512 106 Q N 0.739 120.247 119.800 -0.486 0.000 2.397 106 Q HA 0.592 4.931 4.340 -0.001 0.000 0.260 106 Q C -2.078 173.422 176.000 -0.834 0.000 1.002 106 Q CA -0.905 54.298 55.803 -1.001 0.000 0.716 106 Q CB 1.187 29.567 28.738 -0.595 0.000 1.258 106 Q HN 0.265 nan 8.270 nan 0.000 0.477 107 L N 6.516 127.203 121.223 -0.893 0.000 2.442 107 L HA 0.542 4.882 4.340 -0.001 0.000 0.261 107 L C -2.541 174.284 176.870 -0.075 0.000 1.000 107 L CA -1.854 52.714 54.840 -0.453 0.000 0.882 107 L CB 1.468 43.344 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 1.033 178.526 177.300 0.321 0.000 1.183 108 P CA -0.041 63.218 63.100 0.264 0.000 0.763 108 P CB 0.832 32.681 31.700 0.249 0.000 0.807 109 L N 4.281 125.658 121.223 0.257 0.000 2.013 109 L HA -0.105 4.234 4.340 -0.001 0.000 0.212 109 L C 0.943 177.900 176.870 0.145 0.000 1.073 109 L CA 1.893 56.844 54.840 0.185 0.000 0.753 109 L CB -0.201 41.934 42.059 0.127 0.000 0.890 109 L HN 0.292 nan 8.230 nan 0.000 0.432 110 I N 0.985 121.629 120.570 0.122 0.000 2.312 110 I HA 0.239 4.409 4.170 -0.001 0.000 0.290 110 I C -1.633 174.496 176.117 0.020 0.000 1.008 110 I CA -1.585 59.749 61.300 0.056 0.000 1.226 110 I CB 0.782 38.815 38.000 0.055 0.000 1.371 110 I HN 0.171 nan 8.210 nan 0.000 0.468 111 P HA 0.147 nan 4.420 nan 0.000 0.275 111 P C 1.259 178.401 177.300 -0.264 0.000 1.310 111 P CA 0.193 63.154 63.100 -0.231 0.000 0.904 111 P CB 0.236 31.727 31.700 -0.349 0.000 1.381 112 F N -0.402 119.576 119.950 0.046 0.000 2.307 112 F HA -0.010 4.517 4.527 -0.001 0.000 0.301 112 F C 2.543 178.373 175.800 0.050 0.000 1.076 112 F CA 0.973 58.979 58.000 0.010 0.000 1.383 112 F CB -0.927 38.088 39.000 0.025 0.000 1.055 112 F HN -0.122 nan 8.300 nan 0.000 0.526 113 M N -0.202 119.495 119.600 0.161 0.000 2.394 113 M HA -0.083 4.396 4.480 -0.001 0.000 0.264 113 M C 1.533 177.841 176.300 0.013 0.000 1.073 113 M CA 1.268 56.627 55.300 0.097 0.000 1.111 113 M CB -0.124 32.511 32.600 0.059 0.000 1.401 113 M HN 0.236 nan 8.290 nan 0.000 0.448 114 L N -0.330 120.880 121.223 -0.022 0.000 2.558 114 L HA 0.199 4.539 4.340 -0.001 0.000 0.225 114 L C 0.944 177.734 176.870 -0.134 0.000 1.128 114 L CA -0.606 54.202 54.840 -0.054 0.000 0.868 114 L CB -0.510 41.532 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 4.519 4.320 -0.001 0.000 0.259 115 A C 0.870 178.204 177.584 -0.416 0.000 1.103 115 A CA -0.291 51.427 52.037 -0.532 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 0.982 120.467 119.800 -0.525 0.000 2.402 116 Q HA 0.094 4.433 4.340 -0.001 0.000 0.206 116 Q C 0.032 175.671 176.000 -0.602 0.000 0.919 116 Q CA 0.443 55.938 55.803 -0.513 0.000 0.923 116 Q CB -0.112 28.259 28.738 -0.613 0.000 1.048 116 Q HN 0.822 nan 8.270 nan 0.000 0.515 117 F N -0.216 119.383 119.950 -0.584 0.000 2.382 117 F HA 0.332 4.859 4.527 -0.001 0.000 0.331 117 F C 0.842 176.409 175.800 -0.388 0.000 1.121 117 F CA -0.845 56.791 58.000 -0.607 0.000 1.183 117 F CB 0.688 39.425 39.000 -0.439 0.000 1.207 117 F HN -0.277 nan 8.300 nan 0.000 0.555 118 D N 1.097 121.408 120.400 -0.148 0.000 2.149 118 D HA 0.206 4.846 4.640 -0.001 0.000 0.206 118 D C 0.912 177.052 176.300 -0.266 0.000 0.967 118 D CA 1.323 55.203 54.000 -0.200 0.000 0.848 118 D CB 0.141 40.999 40.800 0.096 0.000 0.998 118 D HN 0.764 nan 8.370 nan 0.000 0.474 119 G N -0.633 107.996 108.800 -0.285 0.000 2.782 119 G HA2 0.510 4.469 3.960 -0.001 0.000 0.304 119 G HA3 0.510 4.469 3.960 -0.001 0.000 0.304 119 G C -1.663 172.694 174.900 -0.904 0.000 1.315 119 G CA -0.390 44.158 45.100 -0.921 0.000 0.791 119 G HN -0.040 nan 8.290 nan 0.000 0.519 120 V N 0.204 119.367 119.914 -1.251 0.000 2.638 120 V HA 0.549 4.668 4.120 -0.001 0.000 0.306 120 V C -0.679 175.032 176.094 -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 -0.647 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 -0.001 0.000 0.277 121 L C 0.794 177.511 176.870 -0.255 0.000 1.040 121 L CA -0.085 54.495 54.840 -0.433 0.000 0.867 121 L CB 0.409 42.081 42.059 -0.645 0.000 1.244 121 L HN 0.837 nan 8.230 nan 0.000 0.433 122 G N 4.458 113.197 108.800 -0.101 0.000 2.406 122 G HA2 0.265 4.224 3.960 -0.001 0.000 0.251 122 G HA3 0.265 4.224 3.960 -0.001 0.000 0.251 122 G C 0.407 175.278 174.900 -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 2.782 122.337 119.600 -0.074 0.000 2.576 123 M HA 0.205 4.684 4.480 -0.001 0.000 0.322 123 M C 1.230 177.558 176.300 0.048 0.000 1.184 123 M CA -0.565 54.616 55.300 -0.197 0.000 0.967 123 M CB 0.289 32.553 32.600 -0.559 0.000 1.372 123 M HN 0.576 nan 8.290 nan 0.000 0.509 124 G N 0.272 109.149 108.800 0.127 0.000 2.504 124 G HA2 0.497 4.457 3.960 -0.001 0.000 0.257 124 G HA3 0.497 4.457 3.960 -0.001 0.000 0.257 124 G C -0.716 174.140 174.900 -0.073 0.000 1.451 124 G CA -0.395 44.809 45.100 0.173 0.000 1.059 124 G HN 0.179 nan 8.290 nan 0.000 0.550 125 F N -0.415 119.531 119.950 -0.006 0.000 2.432 125 F HA 0.416 4.942 4.527 -0.001 0.000 0.329 125 F C -1.230 174.567 175.800 -0.005 0.000 1.076 125 F CA -2.003 55.972 58.000 -0.041 0.000 1.018 125 F CB 1.945 40.853 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 1.231 178.583 177.300 0.086 0.000 1.148 126 P CA 2.055 65.209 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 -0.529 122.347 122.820 0.093 0.000 2.070 127 A HA -0.215 4.105 4.320 -0.001 0.000 0.220 127 A C 1.988 179.602 177.584 0.050 0.000 1.159 127 A CA 1.376 53.439 52.037 0.045 0.000 0.656 127 A CB -0.996 18.005 19.000 0.001 0.000 0.800 127 A HN 0.281 nan 8.150 nan 0.000 0.453 128 Q N -0.625 119.228 119.800 0.089 0.000 2.392 128 Q HA 0.331 4.671 4.340 -0.001 0.000 0.203 128 Q C 0.577 176.629 176.000 0.086 0.000 0.917 128 Q CA 0.133 55.987 55.803 0.084 0.000 0.939 128 Q CB 0.098 28.910 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 4.615 4.320 -0.001 0.000 0.267 129 A C 0.189 177.823 177.584 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 2.727 122.699 119.914 0.098 0.000 2.763 130 V HA 0.391 4.510 4.120 -0.001 0.000 0.306 130 V C 1.675 177.831 176.094 0.103 0.000 1.059 130 V CA 1.609 63.945 62.300 0.061 0.000 1.138 130 V CB 0.540 32.356 31.823 -0.011 0.000 0.940 130 V HN 1.897 nan 8.190 nan 0.000 0.489 131 G N 3.407 112.246 108.800 0.065 0.000 2.162 131 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.260 131 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.260 131 G C 1.091 176.023 174.900 0.054 0.000 0.976 131 G CA 0.364 45.505 45.100 0.068 0.000 0.655 131 G HN 2.351 nan 8.290 nan 0.000 0.533 132 G N -1.663 107.166 108.800 0.049 0.000 2.258 132 G HA2 0.068 4.027 3.960 -0.001 0.000 0.274 132 G HA3 0.068 4.027 3.960 -0.001 0.000 0.274 132 G C 0.979 175.900 174.900 0.036 0.000 1.021 132 G CA 1.333 46.454 45.100 0.036 0.000 0.798 132 G HN 2.337 nan 8.290 nan 0.000 0.507 133 V N 0.003 119.948 119.914 0.051 0.000 2.546 133 V HA 0.696 4.816 4.120 -0.001 0.000 0.284 133 V C 0.857 176.961 176.094 0.017 0.000 1.050 133 V CA 0.296 62.623 62.300 0.045 0.000 0.981 133 V CB 1.027 32.887 31.823 0.062 0.000 0.990 133 V HN 0.433 nan 8.190 nan 0.000 0.474 134 T N 9.484 124.015 114.554 -0.038 0.000 2.871 134 T HA 0.183 4.533 4.350 -0.001 0.000 0.296 134 T C -2.325 172.276 174.700 -0.164 0.000 0.998 134 T CA 0.171 62.159 62.100 -0.187 0.000 1.162 134 T CB 0.424 69.005 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 -0.001 0.000 0.249 136 V C 1.969 178.151 176.094 0.145 0.000 1.056 136 V CA 2.046 64.436 62.300 0.150 0.000 1.022 136 V CB -1.299 30.578 31.823 0.090 0.000 0.641 136 V HN 0.545 nan 8.190 nan 0.000 0.445 137 F N 1.340 121.272 119.950 -0.031 0.000 2.161 137 F HA -0.199 4.328 4.527 -0.001 0.000 0.300 137 F C 1.997 177.798 175.800 0.002 0.000 1.089 137 F CA 2.060 60.040 58.000 -0.033 0.000 1.282 137 F CB -0.536 38.401 39.000 -0.105 0.000 1.010 137 F HN 0.286 nan 8.300 nan 0.000 0.485 138 D N -1.796 118.586 120.400 -0.031 0.000 2.178 138 D HA -0.172 4.468 4.640 -0.001 0.000 0.201 138 D C 1.854 178.065 176.300 -0.148 0.000 0.980 138 D CA 1.543 55.467 54.000 -0.126 0.000 0.842 138 D CB -0.175 40.553 40.800 -0.121 0.000 0.948 138 D HN 0.455 nan 8.370 nan 0.000 0.472 139 H N -0.528 118.504 119.070 -0.064 0.000 2.395 139 H HA 0.063 4.618 4.556 -0.001 0.000 0.299 139 H C 1.931 177.195 175.328 -0.106 0.000 1.070 139 H CA 0.584 56.596 56.048 -0.060 0.000 1.356 139 H CB 0.215 29.961 29.762 -0.027 0.000 1.401 139 H HN 0.122 nan 8.280 nan 0.000 0.524 140 I N 0.318 120.867 120.570 -0.035 0.000 2.315 140 I HA -0.250 3.920 4.170 -0.001 0.000 0.248 140 I C 1.952 177.938 176.117 -0.219 0.000 1.117 140 I CA 0.890 62.114 61.300 -0.127 0.000 1.404 140 I CB -0.149 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 4.096 4.340 -0.001 0.000 0.210 141 L C 2.679 179.477 176.870 -0.120 0.000 1.081 141 L CA 1.226 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 -0.001 0.000 0.227 142 S C 1.660 176.253 174.600 -0.012 0.000 1.026 142 S CA 1.138 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 0.460 120.249 119.800 -0.018 0.000 2.482 143 Q HA 0.235 4.575 4.340 -0.001 0.000 0.209 143 Q C 0.987 176.978 176.000 -0.015 0.000 0.961 143 Q CA 0.376 56.173 55.803 -0.011 0.000 0.945 143 Q CB -0.321 28.412 28.738 -0.009 0.000 1.012 143 Q HN 0.446 nan 8.270 nan 0.000 0.515 144 G N 1.820 110.604 108.800 -0.026 0.000 2.366 144 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.299 144 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.299 144 G C 0.599 175.490 174.900 -0.015 0.000 1.020 144 G CA 0.510 45.597 45.100 -0.022 0.000 1.026 144 G HN 0.501 nan 8.290 nan 0.000 0.512 145 V N -2.961 116.942 119.914 -0.018 0.000 3.621 145 V HA 0.477 4.596 4.120 -0.001 0.000 0.263 145 V C 1.510 177.610 176.094 0.011 0.000 1.272 145 V CA 0.143 62.443 62.300 -0.001 0.000 1.080 145 V CB -0.084 31.742 31.823 0.004 0.000 0.816 145 V HN 0.376 nan 8.190 nan 0.000 0.451 146 L N 1.788 123.018 121.223 0.011 0.000 2.456 146 L HA 0.218 4.558 4.340 -0.001 0.000 0.272 146 L C 1.844 178.736 176.870 0.035 0.000 1.189 146 L CA 0.255 55.120 54.840 0.042 0.000 0.846 146 L CB 0.752 42.850 42.059 0.065 0.000 1.111 146 L HN 0.256 nan 8.230 nan 0.000 0.475 147 K N 1.886 122.314 120.400 0.047 0.000 2.097 147 K HA -0.022 4.298 4.320 -0.001 0.000 0.205 147 K C 0.203 176.814 176.600 0.018 0.000 1.050 147 K CA 1.214 57.518 56.287 0.029 0.000 0.938 147 K CB 0.348 32.869 32.500 0.036 0.000 0.718 147 K HN 0.577 nan 8.250 nan 0.000 0.442 148 E N 0.026 120.251 120.200 0.042 0.000 2.392 148 E HA 0.178 4.528 4.350 -0.001 0.000 0.269 148 E C -1.111 175.551 176.600 0.103 0.000 0.924 148 E CA -0.832 55.586 56.400 0.030 0.000 0.784 148 E CB 1.805 31.518 29.700 0.021 0.000 1.292 148 E HN 0.080 nan 8.360 nan 0.000 0.447 149 K N 1.062 121.534 120.400 0.120 0.000 3.006 149 K HA 0.220 4.540 4.320 -0.001 0.000 0.262 149 K C 0.136 176.947 176.600 0.352 0.000 1.289 149 K CA -0.113 56.319 56.287 0.242 0.000 1.245 149 K CB -0.186 32.450 32.500 0.226 0.000 1.614 149 K HN 0.266 nan 8.250 nan 0.000 0.322 150 V N -1.771 118.342 119.914 0.331 0.000 3.130 150 V HA 0.783 4.902 4.120 -0.001 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 0.178 0.000 1.029 150 V CB 1.499 33.323 31.823 0.001 0.000 1.057 150 V HN 0.312 nan 8.190 nan 0.000 0.436 151 F N 1.316 121.207 119.950 -0.099 0.000 2.576 151 F HA 0.984 5.511 4.527 -0.001 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 40.387 39.000 -0.489 0.000 1.232 151 F HN 0.897 nan 8.300 nan 0.000 0.459 152 S N 1.340 117.070 115.700 0.050 0.000 2.627 152 S HA 0.911 5.381 4.470 -0.001 0.000 0.283 152 S C -1.677 172.862 174.600 -0.103 0.000 1.127 152 S CA -0.843 57.312 58.200 -0.075 0.000 0.863 152 S CB 1.813 65.001 63.200 -0.021 0.000 1.121 152 S HN 0.823 nan 8.310 nan 0.000 0.479 153 V N 2.152 121.881 119.914 -0.308 0.000 2.638 153 V HA 0.529 4.649 4.120 -0.001 0.000 0.306 153 V C -1.774 173.982 176.094 -0.564 0.000 1.052 153 V CA -0.625 61.469 62.300 -0.342 0.000 0.885 153 V CB 1.544 33.197 31.823 -0.283 0.000 0.999 153 V HN 0.933 nan 8.190 nan 0.000 0.424 154 Y N 5.405 125.429 120.300 -0.459 0.000 2.331 154 Y HA 0.694 5.243 4.550 -0.001 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 -0.260 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 5.134 124.938 120.300 -0.828 0.000 2.331 155 Y HA 0.308 4.857 4.550 -0.001 0.000 0.338 155 Y C 0.278 175.616 175.900 -0.937 0.000 0.976 155 Y CA -1.399 56.156 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 2.543 120.920 118.700 -0.538 0.000 2.434 156 N HA 0.327 5.066 4.740 -0.001 0.000 0.266 156 N C -0.512 175.012 175.510 0.024 0.000 1.223 156 N CA -0.488 52.417 53.050 -0.241 0.000 0.972 156 N CB 0.856 39.299 38.487 -0.073 0.000 1.207 156 N HN 0.543 nan 8.380 nan 0.000 0.525 157 R N 0.453 120.982 120.500 0.048 0.000 2.428 157 R HA 0.464 4.804 4.340 -0.001 0.000 0.294 157 R C 1.107 177.426 176.300 0.031 0.000 1.000 157 R CA -0.334 55.801 56.100 0.057 0.000 0.960 157 R CB 0.440 30.764 30.300 0.040 0.000 1.076 157 R HN 0.776 nan 8.270 nan 0.000 0.475 158 G N 0.946 109.750 108.800 0.007 0.000 2.684 158 G HA2 -0.438 3.522 3.960 -0.001 0.000 0.342 158 G HA3 -0.438 3.522 3.960 -0.001 0.000 0.342 158 G C -0.614 174.264 174.900 -0.037 0.000 1.316 158 G CA 0.731 45.812 45.100 -0.031 0.000 0.994 158 G HN 1.105 nan 8.290 nan 0.000 0.541 159 H N -3.597 115.473 119.070 -0.000 0.000 3.698 159 H HA -0.013 4.543 4.556 -0.001 0.000 0.392 159 H C 0.057 175.398 175.328 0.021 0.000 1.209 159 H CA 0.082 56.143 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 2.379 123.612 121.223 0.017 0.000 2.302 160 L HA 0.511 4.850 4.340 -0.001 0.000 0.285 160 L C 0.328 177.217 176.870 0.033 0.000 1.090 160 L CA -0.104 54.743 54.840 0.012 0.000 0.866 160 L CB 0.747 42.801 42.059 -0.009 0.000 1.244 160 L HN 0.572 nan 8.230 nan 0.000 0.435 161 L N 2.565 123.813 121.223 0.041 0.000 2.422 161 L HA 0.377 4.716 4.340 -0.001 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 0.414 109.221 108.800 0.011 0.000 2.511 162 G HA2 0.476 4.435 3.960 -0.001 0.000 0.217 162 G HA3 0.476 4.435 3.960 -0.001 0.000 0.217 162 G C 0.648 175.576 174.900 0.047 0.000 1.133 162 G CA 0.759 45.859 45.100 -0.000 0.000 0.792 162 G HN 0.987 nan 8.290 nan 0.000 0.539 163 G N -0.903 107.914 108.800 0.028 0.000 2.345 163 G HA2 0.438 4.397 3.960 -0.001 0.000 0.285 163 G HA3 0.438 4.397 3.960 -0.001 0.000 0.285 163 G C -1.681 173.282 174.900 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 -1.587 118.701 120.200 0.146 0.000 2.375 164 E HA 0.575 4.924 4.350 -0.001 0.000 0.280 164 E C -1.924 174.683 176.600 0.011 0.000 0.972 164 E CA -0.926 55.528 56.400 0.090 0.000 0.782 164 E CB 2.229 32.014 29.700 0.141 0.000 1.229 164 E HN 0.605 nan 8.360 nan 0.000 0.439 165 V N 2.683 122.521 119.914 -0.127 0.000 2.370 165 V HA 0.328 4.447 4.120 -0.001 0.000 0.283 165 V C -0.498 175.536 176.094 -0.100 0.000 1.023 165 V CA -0.607 61.565 62.300 -0.215 0.000 0.857 165 V CB 1.521 32.978 31.823 -0.611 0.000 0.985 165 V HN 0.560 nan 8.190 nan 0.000 0.443 166 V N 7.057 126.977 119.914 0.011 0.000 2.357 166 V HA 0.428 4.548 4.120 -0.001 0.000 0.284 166 V C -0.095 176.066 176.094 0.112 0.000 1.018 166 V CA -0.532 61.818 62.300 0.083 0.000 0.841 166 V CB 1.494 33.417 31.823 0.167 0.000 0.991 166 V HN 0.614 nan 8.190 nan 0.000 0.437 167 L N 4.899 126.193 121.223 0.118 0.000 2.260 167 L HA 0.667 5.006 4.340 -0.001 0.000 0.289 167 L C 1.256 178.255 176.870 0.216 0.000 1.057 167 L CA 0.449 55.416 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 2.096 111.050 108.800 0.256 0.000 2.201 168 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.212 168 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.212 168 G C 0.228 175.207 174.900 0.132 0.000 0.994 168 G CA -0.244 44.965 45.100 0.183 0.000 0.644 168 G HN 1.173 nan 8.290 nan 0.000 0.508 169 G N -1.358 107.518 108.800 0.128 0.000 2.348 169 G HA2 0.636 4.596 3.960 -0.001 0.000 0.296 169 G HA3 0.636 4.596 3.960 -0.001 0.000 0.296 169 G C -1.032 173.951 174.900 0.138 0.000 1.258 169 G CA 0.648 45.808 45.100 0.100 0.000 0.868 169 G HN 1.155 nan 8.290 nan 0.000 0.488 170 S N 0.063 115.872 115.700 0.182 0.000 2.503 170 S HA 0.581 5.051 4.470 -0.001 0.000 0.301 170 S C -1.419 173.382 174.600 0.336 0.000 1.087 170 S CA -0.473 57.929 58.200 0.337 0.000 1.042 170 S CB 1.894 65.294 63.200 0.334 0.000 1.043 170 S HN 0.610 nan 8.310 nan 0.000 0.489 171 D N 2.770 123.390 120.400 0.367 0.000 2.467 171 D HA 0.317 4.957 4.640 -0.001 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 1.160 42.122 40.800 0.270 0.000 1.025 171 D HN 0.092 nan 8.370 nan 0.000 0.514 172 P HA -0.183 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 0.861 63.559 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 -1.434 118.099 119.800 -0.446 0.000 2.436 173 Q HA -0.127 4.213 4.340 -0.001 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 -0.246 28.200 28.738 -0.487 0.000 0.980 173 Q HN 0.472 nan 8.270 nan 0.000 0.491 174 H N -1.684 117.134 119.070 -0.420 0.000 2.785 174 H HA 0.145 4.700 4.556 -0.001 0.000 0.268 174 H C -1.268 173.849 175.328 -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 30.013 29.762 -0.630 0.000 1.633 174 H HN 0.152 nan 8.280 nan 0.000 0.576 175 Y N -0.600 119.441 120.300 -0.432 0.000 2.562 175 Y HA 0.442 4.991 4.550 -0.001 0.000 0.345 175 Y C -1.432 174.288 175.900 -0.299 0.000 1.045 175 Y CA -1.514 56.352 58.100 -0.390 0.000 1.028 175 Y CB 1.167 39.220 38.460 -0.678 0.000 1.297 175 Y HN -0.003 nan 8.280 nan 0.000 0.463 176 Q N 2.610 122.345 119.800 -0.109 0.000 2.394 176 Q HA 0.750 5.090 4.340 -0.001 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 31.096 28.738 -0.119 0.000 1.353 176 Q HN 1.779 nan 8.270 nan 0.000 0.438 177 G N 1.923 110.697 108.800 -0.044 0.000 2.587 177 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.212 177 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.212 177 G C -1.329 173.589 174.900 0.031 0.000 1.327 177 G CA -0.197 44.900 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 -0.001 0.000 0.248 178 D C -0.295 175.956 176.300 -0.082 0.000 1.001 178 D CA -0.247 53.773 54.000 0.033 0.000 0.961 178 D CB 1.310 42.159 40.800 0.080 0.000 1.183 178 D HN 0.150 nan 8.370 nan 0.000 0.502 179 F N 0.569 120.481 119.950 -0.064 0.000 2.389 179 F HA 0.094 4.620 4.527 -0.001 0.000 0.337 179 F C 1.083 176.751 175.800 -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 4.268 123.288 119.070 -0.083 0.000 2.595 180 H HA 0.270 4.825 4.556 -0.001 0.000 0.313 180 H C -1.505 173.760 175.328 -0.106 0.000 1.023 180 H CA -0.694 55.356 56.048 0.003 0.000 1.218 180 H CB 0.417 30.276 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 -0.179 0.000 2.310 181 Y HA 0.320 4.869 4.550 -0.001 0.000 0.326 181 Y C 0.065 175.726 175.900 -0.399 0.000 1.151 181 Y CA -0.565 57.367 58.100 -0.280 0.000 1.195 181 Y CB 1.647 40.018 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 4.416 4.120 -0.001 0.000 0.303 182 V C -0.278 175.803 176.094 -0.022 0.000 1.042 182 V CA -1.114 61.127 62.300 -0.099 0.000 0.872 182 V CB 1.890 33.671 31.823 -0.069 0.000 0.998 182 V HN 0.806 nan 8.190 nan 0.000 0.423 183 S N 4.518 120.218 115.700 0.001 0.000 2.549 183 S HA 0.451 4.920 4.470 -0.001 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 0.319 63.518 63.200 -0.000 0.000 0.899 183 S HN 0.501 nan 8.310 nan 0.000 0.497 184 L N 3.133 124.369 121.223 0.021 0.000 2.499 184 L HA 0.040 4.380 4.340 -0.001 0.000 0.273 184 L C 1.537 178.387 176.870 -0.034 0.000 1.195 184 L CA -0.246 54.597 54.840 0.005 0.000 0.882 184 L CB 0.476 42.508 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 4.491 4.470 -0.001 0.000 0.217 185 S C 0.296 174.854 174.600 -0.070 0.000 0.966 185 S CA -0.130 58.045 58.200 -0.040 0.000 0.914 185 S CB -0.067 63.118 63.200 -0.024 0.000 0.776 185 S HN 0.696 nan 8.310 nan 0.000 0.523 186 K N 0.731 121.064 120.400 -0.112 0.000 2.616 186 K HA 0.260 4.579 4.320 -0.001 0.000 0.255 186 K C 0.353 176.780 176.600 -0.288 0.000 0.995 186 K CA -0.041 56.148 56.287 -0.162 0.000 0.860 186 K CB 0.954 33.374 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 -0.001 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 0.951 120.891 120.400 -0.768 0.000 2.670 188 D HA 0.360 5.000 4.640 -0.001 0.000 0.255 188 D C -0.386 175.418 176.300 -0.826 0.000 1.286 188 D CA -0.019 53.454 54.000 -0.878 0.000 0.830 188 D CB 0.798 41.400 40.800 -0.331 0.000 1.065 188 D HN 0.358 nan 8.370 nan 0.000 0.486 189 S N -0.560 114.510 115.700 -1.049 0.000 2.543 189 S HA 0.234 4.704 4.470 -0.001 0.000 0.274 189 S C -1.688 172.772 174.600 -0.234 0.000 1.149 189 S CA -0.749 57.234 58.200 -0.360 0.000 0.866 189 S CB 0.591 63.714 63.200 -0.129 0.000 1.111 189 S HN 0.161 nan 8.310 nan 0.000 0.457 190 W N 2.946 124.462 121.300 0.361 0.000 1.438 190 W HA 0.358 5.018 4.660 -0.001 0.000 0.455 190 W C 0.738 177.361 176.519 0.172 0.000 0.656 190 W CA -0.308 57.231 57.345 0.324 0.000 2.049 190 W CB 0.016 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 3.033 122.966 119.800 0.222 0.000 2.353 191 Q HA 0.663 5.002 4.340 -0.001 0.000 0.268 191 Q C -0.431 175.610 176.000 0.069 0.000 1.045 191 Q CA -0.731 55.139 55.803 0.112 0.000 0.811 191 Q CB 1.576 30.332 28.738 0.031 0.000 1.305 191 Q HN 0.472 nan 8.270 nan 0.000 0.447 192 I N -1.240 119.360 120.570 0.050 0.000 3.191 192 I HA 0.638 4.808 4.170 -0.001 0.000 0.313 192 I C -0.945 175.167 176.117 -0.008 0.000 1.193 192 I CA -0.983 60.330 61.300 0.022 0.000 0.968 192 I CB 2.585 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 3.621 118.166 114.554 -0.015 0.000 2.771 193 T HA 0.473 4.822 4.350 -0.001 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 1.128 69.984 68.868 -0.019 0.000 0.930 193 T HN 0.646 nan 8.240 nan 0.000 0.447 194 M N 3.777 123.323 119.600 -0.090 0.000 2.129 194 M HA 0.373 4.852 4.480 -0.001 0.000 0.348 194 M C 0.218 176.456 176.300 -0.102 0.000 1.116 194 M CA -0.433 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 4.044 124.409 120.400 -0.058 0.000 2.675 195 K HA 0.419 4.739 4.320 -0.001 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 0.964 nan 8.250 nan 0.000 0.471 196 G N -0.184 108.553 108.800 -0.105 0.000 2.277 196 G HA2 0.055 4.015 3.960 -0.001 0.000 0.272 196 G HA3 0.055 4.015 3.960 -0.001 0.000 0.272 196 G C -1.671 173.129 174.900 -0.166 0.000 1.692 196 G CA -0.918 44.112 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 -0.200 0.000 2.443 197 V HA 0.709 4.828 4.120 -0.001 0.000 0.293 197 V C 0.151 176.115 176.094 -0.216 0.000 1.021 197 V CA -0.716 61.405 62.300 -0.297 0.000 0.848 197 V CB 1.811 33.459 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 -0.001 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 1.836 64.963 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 0.646 4.766 4.120 -0.001 0.000 0.280 199 V C 1.098 177.166 176.094 -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 -0.001 0.000 0.315 200 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.315 200 G C 1.176 176.067 174.900 -0.014 0.000 1.179 200 G CA 0.975 46.074 45.100 -0.002 0.000 0.971 200 G HN 0.786 nan 8.290 nan 0.000 0.544 201 S N -0.858 114.835 115.700 -0.011 0.000 2.539 201 S HA 0.582 5.051 4.470 -0.001 0.000 0.226 201 S C 0.391 174.982 174.600 -0.015 0.000 1.054 201 S CA 1.433 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 1.380 nan 8.310 nan 0.000 0.490 202 S N -0.384 115.308 115.700 -0.014 0.000 2.586 202 S HA 0.466 4.936 4.470 -0.001 0.000 0.296 202 S C -0.910 173.684 174.600 -0.009 0.000 1.120 202 S CA 0.092 58.285 58.200 -0.013 0.000 0.927 202 S CB 1.560 64.755 63.200 -0.007 0.000 1.114 202 S HN 0.229 nan 8.310 nan 0.000 0.453 203 T N 3.561 118.108 114.554 -0.011 0.000 5.407 203 T HA -0.036 4.314 4.350 -0.001 0.000 0.173 203 T C -0.856 173.841 174.700 -0.005 0.000 0.770 203 T CA -0.500 61.598 62.100 -0.004 0.000 0.397 203 T CB -0.910 67.957 68.868 -0.002 0.000 0.473 203 T HN 0.506 nan 8.240 nan 0.000 0.194 204 L N 2.902 124.117 121.223 -0.014 0.000 2.700 204 L HA 0.292 4.632 4.340 -0.001 0.000 0.276 204 L C 0.437 177.305 176.870 -0.004 0.000 1.200 204 L CA 1.263 56.089 54.840 -0.023 0.000 0.951 204 L CB -0.354 41.692 42.059 -0.023 0.000 1.226 204 L HN 0.534 nan 8.230 nan 0.000 0.489 205 L N 2.717 123.937 121.223 -0.005 0.000 2.257 205 L HA 0.460 4.800 4.340 -0.001 0.000 0.257 205 L C 0.973 177.826 176.870 -0.028 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 -0.475 118.113 118.600 -0.020 0.000 4.265 206 c HA -0.146 4.423 4.570 -0.001 0.000 0.287 206 c C 1.893 175.946 174.090 -0.061 0.000 1.451 206 c CA 0.954 57.238 56.329 -0.074 0.000 1.966 206 c CB -2.649 39.725 42.510 -0.226 0.000 1.302 206 c HN 1.036 nan 8.230 nan 0.000 0.794 207 E N 1.567 121.747 120.200 -0.034 0.000 2.153 207 E HA -0.222 4.128 4.350 -0.001 0.000 0.194 207 E C 1.990 178.577 176.600 -0.021 0.000 0.988 207 E CA 1.362 57.744 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 1.912 122.105 120.200 -0.012 0.000 2.338 208 E HA -0.065 4.285 4.350 -0.001 0.000 0.197 208 E C 0.703 177.296 176.600 -0.012 0.000 1.007 208 E CA 0.994 57.391 56.400 -0.005 0.000 0.849 208 E CB -0.014 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 -0.045 108.738 108.800 -0.029 0.000 3.367 209 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.686 209 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.686 209 G C -0.875 173.999 174.900 -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 2.819 121.366 118.600 -0.089 0.000 2.498 210 c HA 0.748 5.317 4.570 -0.001 0.000 0.316 210 c C 0.067 174.112 174.090 -0.076 0.000 1.209 210 c CA -1.017 55.255 56.329 -0.095 0.000 1.518 210 c CB 1.768 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 1.196 121.407 120.200 0.019 0.000 2.301 211 E HA 0.523 4.872 4.350 -0.001 0.000 0.275 211 E C -0.728 175.909 176.600 0.062 0.000 1.030 211 E CA -0.052 56.364 56.400 0.027 0.000 0.852 211 E CB 1.872 31.602 29.700 0.050 0.000 1.060 211 E HN 0.464 nan 8.360 nan 0.000 0.401 212 V N 3.006 122.936 119.914 0.027 0.000 2.808 212 V HA 0.281 4.400 4.120 -0.001 0.000 0.308 212 V C -1.041 175.088 176.094 0.058 0.000 1.099 212 V CA -0.730 61.599 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 6.737 126.710 119.914 0.097 0.000 2.439 213 V HA 0.395 4.515 4.120 -0.001 0.000 0.282 213 V C 0.071 176.252 176.094 0.146 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 4.304 4.120 -0.001 0.000 0.252 214 V C 0.052 176.309 176.094 0.272 0.000 1.112 214 V CA -0.091 62.336 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 -0.001 0.000 0.221 215 D C 1.482 177.875 176.300 0.155 0.000 1.097 215 D CA -0.075 54.025 54.000 0.167 0.000 0.865 215 D CB 1.759 42.658 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 -0.001 0.000 0.270 216 T C 1.698 176.524 174.700 0.210 0.000 1.088 216 T CA 0.696 62.872 62.100 0.127 0.000 1.127 216 T CB 0.030 68.895 68.868 -0.006 0.000 0.883 216 T HN 0.303 nan 8.240 nan 0.000 0.493 217 G N 0.488 109.357 108.800 0.114 0.000 2.985 217 G HA2 0.248 4.207 3.960 -0.001 0.000 0.209 217 G HA3 0.248 4.207 3.960 -0.001 0.000 0.209 217 G C 0.397 175.329 174.900 0.053 0.000 1.165 217 G CA -0.081 45.043 45.100 0.040 0.000 0.776 217 G HN 0.573 nan 8.290 nan 0.000 0.541 218 S N -0.307 115.469 115.700 0.128 0.000 2.442 218 S HA 0.461 4.930 4.470 -0.001 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 64.770 63.200 0.178 0.000 0.998 218 S HN 0.098 nan 8.310 nan 0.000 0.478 219 S N 4.377 120.135 115.700 0.098 0.000 2.356 219 S HA 0.082 4.551 4.470 -0.001 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 0.079 120.080 119.950 0.085 0.000 2.585 220 F HA 0.567 5.094 4.527 -0.001 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 0.018 38.996 39.000 -0.036 0.000 1.330 220 F HN -0.100 nan 8.300 nan 0.000 0.495 221 I N 0.996 121.822 120.570 0.426 0.000 2.396 221 I HA 0.294 4.463 4.170 -0.001 0.000 0.292 221 I C -0.098 176.226 176.117 0.346 0.000 0.999 221 I CA -0.172 61.312 61.300 0.307 0.000 1.310 221 I CB 1.193 39.334 38.000 0.234 0.000 1.404 221 I HN 0.544 nan 8.210 nan 0.000 0.496 222 S N 5.012 120.849 115.700 0.228 0.000 2.566 222 S HA 0.924 5.393 4.470 -0.001 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 2.286 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 1.480 124.009 122.820 -0.485 0.000 2.469 223 A HA 0.923 5.242 4.320 -0.001 0.000 0.299 223 A C -3.170 173.973 177.584 -0.735 0.000 1.098 223 A CA -2.296 49.055 52.037 -1.143 0.000 0.737 223 A CB 0.697 18.753 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 0.881 178.009 177.300 -0.287 0.000 1.208 224 P CA 0.367 63.256 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 0.212 114.658 114.554 -0.181 0.000 2.699 225 T HA -0.182 4.168 4.350 -0.001 0.000 0.268 225 T C 1.950 176.601 174.700 -0.082 0.000 1.036 225 T CA 1.977 64.010 62.100 -0.112 0.000 1.147 225 T CB -0.615 68.220 68.868 -0.054 0.000 0.862 225 T HN 0.361 nan 8.240 nan 0.000 0.446 226 S N 0.830 116.491 115.700 -0.065 0.000 2.359 226 S HA -0.146 4.324 4.470 -0.001 0.000 0.223 226 S C 2.455 177.033 174.600 -0.037 0.000 1.039 226 S CA 1.660 59.843 58.200 -0.029 0.000 1.042 226 S CB -0.406 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 -0.001 0.000 0.224 227 S C 1.806 176.341 174.600 -0.107 0.000 1.029 227 S CA 0.643 58.819 58.200 -0.039 0.000 0.978 227 S CB -0.534 62.676 63.200 0.017 0.000 0.833 227 S HN 0.406 nan 8.310 nan 0.000 0.466 228 L N 2.182 123.268 121.223 -0.228 0.000 2.013 228 L HA -0.178 4.162 4.340 -0.001 0.000 0.212 228 L C 2.022 178.787 176.870 -0.175 0.000 1.073 228 L CA 1.883 56.589 54.840 -0.222 0.000 0.753 228 L CB -0.649 41.269 42.059 -0.236 0.000 0.890 228 L HN 0.328 nan 8.230 nan 0.000 0.432 229 K N -0.556 119.782 120.400 -0.103 0.000 2.103 229 K HA -0.225 4.094 4.320 -0.001 0.000 0.207 229 K C 1.982 178.557 176.600 -0.042 0.000 1.048 229 K CA 1.064 57.319 56.287 -0.053 0.000 0.930 229 K CB -0.186 32.328 32.500 0.022 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 4.214 4.340 -0.001 0.000 0.209 230 L C 2.084 178.948 176.870 -0.011 0.000 1.083 230 L CA 1.482 56.323 54.840 0.001 0.000 0.752 230 L CB -0.405 41.669 42.059 0.026 0.000 0.899 230 L HN 0.162 nan 8.230 nan 0.000 0.433 231 I N -1.702 118.851 120.570 -0.029 0.000 2.233 231 I HA -0.290 3.880 4.170 -0.001 0.000 0.243 231 I C 2.268 178.338 176.117 -0.078 0.000 1.093 231 I CA 0.831 62.106 61.300 -0.042 0.000 1.380 231 I CB -0.209 37.772 38.000 -0.032 0.000 1.067 231 I HN 0.199 nan 8.210 nan 0.000 0.413 232 M N -0.236 119.281 119.600 -0.139 0.000 2.213 232 M HA -0.211 4.268 4.480 -0.001 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 -1.137 31.231 32.600 -0.387 0.000 1.385 232 M HN 0.330 nan 8.290 nan 0.000 0.417 233 Q N -0.292 119.507 119.800 -0.002 0.000 2.079 233 Q HA -0.056 4.283 4.340 -0.001 0.000 0.200 233 Q C 2.169 178.185 176.000 0.027 0.000 0.974 233 Q CA 1.626 57.448 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 0.439 123.266 122.820 0.012 0.000 1.978 234 A HA -0.144 4.175 4.320 -0.001 0.000 0.220 234 A C 1.814 179.413 177.584 0.025 0.000 1.170 234 A CA 1.086 53.131 52.037 0.013 0.000 0.636 234 A CB -0.425 18.573 19.000 -0.002 0.000 0.810 234 A HN 0.343 nan 8.150 nan 0.000 0.448 235 L N -1.627 119.614 121.223 0.031 0.000 2.567 235 L HA 0.191 4.530 4.340 -0.001 0.000 0.225 235 L C 1.666 178.580 176.870 0.073 0.000 1.119 235 L CA 0.484 55.362 54.840 0.065 0.000 0.871 235 L CB -0.276 41.829 42.059 0.078 0.000 1.036 235 L HN 0.564 nan 8.230 nan 0.000 0.459 236 G N 0.845 109.683 108.800 0.064 0.000 2.160 236 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.251 236 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.251 236 G C 0.406 175.362 174.900 0.093 0.000 1.008 236 G CA 0.227 45.368 45.100 0.069 0.000 0.724 236 G HN 0.504 nan 8.290 nan 0.000 0.514 237 A N -0.919 121.973 122.820 0.118 0.000 2.332 237 A HA 0.902 5.221 4.320 -0.001 0.000 0.258 237 A C 0.503 178.233 177.584 0.243 0.000 1.087 237 A CA 1.175 53.319 52.037 0.178 0.000 0.802 237 A CB 0.665 19.784 19.000 0.198 0.000 1.042 237 A HN 1.871 nan 8.150 nan 0.000 0.489 238 K N 0.982 121.519 120.400 0.227 0.000 2.371 238 K HA 0.580 4.900 4.320 -0.001 0.000 0.251 238 K C -0.531 176.061 176.600 -0.012 0.000 0.934 238 K CA -0.430 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 1.700 121.730 120.200 -0.285 0.000 2.159 239 E HA 0.012 4.362 4.350 -0.001 0.000 0.272 239 E C 0.849 177.308 176.600 -0.234 0.000 1.138 239 E CA 0.062 56.120 56.400 -0.569 0.000 0.915 239 E CB 0.428 29.737 29.700 -0.653 0.000 1.028 239 E HN 0.619 nan 8.360 nan 0.000 0.423 240 K N 4.043 124.364 120.400 -0.131 0.000 2.418 240 K HA 0.059 4.378 4.320 -0.001 0.000 0.195 240 K C 0.563 177.120 176.600 -0.073 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 0.455 120.893 120.500 -0.103 0.000 2.643 241 R HA 0.246 4.586 4.340 -0.001 0.000 0.269 241 R C -1.545 174.666 176.300 -0.148 0.000 1.037 241 R CA -0.968 55.077 56.100 -0.091 0.000 0.894 241 R CB 1.362 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 4.901 126.009 121.223 -0.192 0.000 2.667 242 L HA -0.082 4.258 4.340 -0.001 0.000 0.278 242 L C 0.089 176.755 176.870 -0.339 0.000 1.217 242 L CA 1.400 56.018 54.840 -0.370 0.000 0.935 242 L CB -0.192 41.585 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 4.361 4.556 -0.001 0.000 0.185 243 H C 0.286 175.730 175.328 0.194 0.000 0.992 243 H CA 1.181 57.304 56.048 0.125 0.000 1.216 243 H CB -1.193 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 0.709 120.988 120.200 0.132 0.000 2.092 244 E HA 0.390 4.740 4.350 -0.001 0.000 0.271 244 E C -0.901 175.731 176.600 0.053 0.000 0.919 244 E CA -0.533 55.978 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 2.333 122.717 120.300 0.140 0.000 2.387 245 Y HA 0.423 4.973 4.550 -0.001 0.000 0.330 245 Y C 0.337 176.282 175.900 0.075 0.000 1.133 245 Y CA -0.521 57.637 58.100 0.096 0.000 1.152 245 Y CB 1.838 40.355 38.460 0.095 0.000 1.215 245 Y HN 0.379 nan 8.280 nan 0.000 0.466 246 V N 0.249 120.286 119.914 0.205 0.000 3.160 246 V HA 0.963 5.083 4.120 -0.001 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 0.132 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 -1.951 118.015 119.914 0.087 0.000 3.141 247 V HA 0.807 4.926 4.120 -0.001 0.000 0.312 247 V C 0.134 176.256 176.094 0.047 0.000 1.157 247 V CA -0.328 62.016 62.300 0.074 0.000 1.041 247 V CB 1.527 33.396 31.823 0.076 0.000 1.071 247 V HN 1.347 nan 8.190 nan 0.000 0.441 248 S N 0.102 115.824 115.700 0.037 0.000 2.531 248 S HA 0.104 4.574 4.470 -0.001 0.000 0.279 248 S C 1.194 175.802 174.600 0.015 0.000 1.305 248 S CA -0.025 58.189 58.200 0.024 0.000 1.058 248 S CB 0.115 63.327 63.200 0.020 0.000 0.899 248 S HN 0.943 nan 8.310 nan 0.000 0.493 249 c N 3.820 122.425 118.600 0.008 0.000 2.400 249 c HA -0.093 4.477 4.570 -0.001 0.000 0.291 249 c C 2.888 176.973 174.090 -0.008 0.000 1.372 249 c CA 1.071 57.398 56.329 -0.003 0.000 1.800 249 c CB -2.112 40.395 42.510 -0.005 0.000 1.869 249 c HN 1.017 nan 8.230 nan 0.000 0.533 250 S N 0.471 116.170 115.700 -0.002 0.000 2.402 250 S HA -0.175 4.294 4.470 -0.001 0.000 0.229 250 S C 1.670 176.268 174.600 -0.003 0.000 1.021 250 S CA 1.114 59.312 58.200 -0.002 0.000 0.974 250 S CB -0.366 62.835 63.200 0.002 0.000 0.800 250 S HN 0.654 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 0.163 4.502 4.340 -0.001 0.000 0.205 251 Q C 2.394 178.390 176.000 -0.007 0.000 0.945 251 Q CA 0.621 56.427 55.803 0.005 0.000 0.924 251 Q CB -0.685 28.065 28.738 0.020 0.000 1.016 251 Q HN 0.577 nan 8.270 nan 0.000 0.503 252 V N 1.997 121.896 119.914 -0.024 0.000 2.278 252 V HA -0.236 3.884 4.120 -0.001 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 -2.046 29.730 31.823 -0.079 0.000 0.646 252 V HN 0.233 nan 8.190 nan 0.000 0.447 253 P HA -0.060 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 1.772 64.852 63.100 -0.033 0.000 0.800 253 P CB -0.265 31.422 31.700 -0.023 0.000 0.787 254 T N -4.375 110.174 114.554 -0.008 0.000 3.145 254 T HA 0.261 4.610 4.350 -0.001 0.000 0.255 254 T C 0.572 175.283 174.700 0.019 0.000 1.039 254 T CA -0.256 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 3.111 124.346 121.223 0.020 0.000 2.439 255 L HA 0.377 4.717 4.340 -0.001 0.000 0.269 255 L C -1.595 175.335 176.870 0.100 0.000 1.179 255 L CA -2.085 52.795 54.840 0.067 0.000 0.828 255 L CB 0.562 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 -1.192 176.236 177.300 0.213 0.000 1.261 256 P CA -0.588 62.583 63.100 0.119 0.000 0.800 256 P CB 0.728 32.471 31.700 0.071 0.000 1.066 257 D N -0.230 120.254 120.400 0.140 0.000 2.339 257 D HA 0.377 5.016 4.640 -0.001 0.000 0.245 257 D C 0.076 176.416 176.300 0.066 0.000 1.115 257 D CA 0.183 54.283 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 0.777 121.368 120.570 0.035 0.000 2.465 258 I HA 0.239 4.409 4.170 -0.001 0.000 0.291 258 I C -0.062 175.912 176.117 -0.237 0.000 1.014 258 I CA -0.500 60.694 61.300 -0.177 0.000 1.093 258 I CB 1.848 39.670 38.000 -0.296 0.000 1.267 258 I HN 0.042 nan 8.210 nan 0.000 0.431 259 S N 5.107 120.569 115.700 -0.397 0.000 2.500 259 S HA 0.671 5.140 4.470 -0.001 0.000 0.301 259 S C -1.009 173.165 174.600 -0.710 0.000 1.092 259 S CA -0.422 57.566 58.200 -0.354 0.000 1.030 259 S CB 0.873 63.986 63.200 -0.144 0.000 1.031 259 S HN 0.277 nan 8.310 nan 0.000 0.483 260 F N 3.470 123.461 119.950 0.069 0.000 2.402 260 F HA 0.399 4.926 4.527 -0.001 0.000 0.355 260 F C 0.683 176.499 175.800 0.028 0.000 1.123 260 F CA -1.015 56.974 58.000 -0.017 0.000 1.021 260 F CB 0.910 39.882 39.000 -0.046 0.000 1.160 260 F HN 0.423 nan 8.300 nan 0.000 0.451 261 N N 5.682 124.437 118.700 0.092 0.000 2.415 261 N HA 0.288 5.028 4.740 -0.001 0.000 0.246 261 N C -1.410 174.167 175.510 0.113 0.000 1.078 261 N CA -0.008 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 2.076 123.423 121.223 0.205 0.000 2.325 262 L HA 0.408 4.747 4.340 -0.001 0.000 0.281 262 L C 1.212 178.282 176.870 0.334 0.000 1.004 262 L CA -1.023 53.900 54.840 0.138 0.000 0.823 262 L CB 1.714 43.702 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 0.218 0.000 2.366 263 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.299 263 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.299 263 G C 1.049 176.140 174.900 0.319 0.000 1.020 263 G CA 0.778 46.035 45.100 0.261 0.000 1.026 263 G HN 1.346 nan 8.290 nan 0.000 0.512 264 G N -1.181 107.728 108.800 0.182 0.000 2.353 264 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.258 264 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.258 264 G C 0.711 175.640 174.900 0.049 0.000 1.013 264 G CA 1.486 46.648 45.100 0.104 0.000 0.622 264 G HN 1.094 nan 8.290 nan 0.000 0.535 265 R N 0.847 121.384 120.500 0.062 0.000 2.573 265 R HA 0.713 5.052 4.340 -0.001 0.000 0.272 265 R C 0.411 176.698 176.300 -0.022 0.000 1.009 265 R CA 0.307 56.328 56.100 -0.130 0.000 1.059 265 R CB 1.013 31.034 30.300 -0.467 0.000 1.112 265 R HN 0.576 nan 8.270 nan 0.000 0.517 266 A N 2.620 125.357 122.820 -0.139 0.000 2.274 266 A HA 0.365 4.685 4.320 -0.001 0.000 0.309 266 A C -1.367 176.093 177.584 -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 4.937 4.550 -0.001 0.000 0.336 267 Y C 0.635 176.704 175.900 0.283 0.000 0.961 267 Y CA -0.002 58.122 58.100 0.040 0.000 1.215 267 Y CB 1.655 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 -0.001 0.000 0.280 268 T C -0.412 174.485 174.700 0.329 0.000 0.987 268 T CA -0.634 61.635 62.100 0.282 0.000 0.993 268 T CB 0.558 69.507 68.868 0.136 0.000 0.939 268 T HN 0.358 nan 8.240 nan 0.000 0.449 269 L N 3.149 124.559 121.223 0.311 0.000 2.333 269 L HA 0.548 4.888 4.340 -0.001 0.000 0.280 269 L C 0.731 177.779 176.870 0.296 0.000 1.004 269 L CA -0.872 54.152 54.840 0.306 0.000 0.820 269 L CB 1.813 44.136 42.059 0.441 0.000 1.247 269 L HN 0.695 nan 8.230 nan 0.000 0.416 270 S N 0.242 116.046 115.700 0.174 0.000 2.693 270 S HA 0.185 4.654 4.470 -0.001 0.000 0.276 270 S C 1.247 175.802 174.600 -0.075 0.000 1.192 270 S CA -0.063 58.205 58.200 0.113 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 0.346 115.861 115.700 -0.308 0.000 2.420 271 S HA -0.181 4.288 4.470 -0.001 0.000 0.237 271 S C 1.752 176.000 174.600 -0.586 0.000 1.023 271 S CA 1.637 59.261 58.200 -0.961 0.000 0.991 271 S CB -1.788 61.094 63.200 -0.530 0.000 0.792 271 S HN 1.085 nan 8.310 nan 0.000 0.488 272 T N -1.407 112.980 114.554 -0.277 0.000 3.055 272 T HA 0.052 4.401 4.350 -0.001 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 4.666 4.640 -0.001 0.000 0.205 273 D C 1.541 177.883 176.300 0.070 0.000 0.962 273 D CA 0.994 54.995 54.000 0.001 0.000 0.849 273 D CB -0.159 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 -0.383 119.939 120.300 0.037 0.000 2.457 274 Y HA 0.421 4.971 4.550 -0.000 0.000 0.263 274 Y C 0.226 176.109 175.900 -0.029 0.000 1.164 274 Y CA -0.485 57.630 58.100 0.026 0.000 1.274 274 Y CB 0.004 38.509 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 0.273 4.393 4.120 -0.001 0.000 0.290 275 V C -0.119 175.934 176.094 -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 33.506 31.823 -0.182 0.000 0.983 275 V HN 0.205 nan 8.190 nan 0.000 0.445 276 L N 5.050 126.247 121.223 -0.043 0.000 2.319 276 L HA 0.482 4.821 4.340 -0.001 0.000 0.280 276 L C 0.981 177.840 176.870 -0.018 0.000 1.099 276 L CA 0.442 55.272 54.840 -0.017 0.000 0.828 276 L CB 0.596 42.663 42.059 0.013 0.000 1.150 276 L HN 0.996 nan 8.230 nan 0.000 0.442 277 Q N 1.320 121.108 119.800 -0.020 0.000 2.478 277 Q HA -0.248 4.091 4.340 -0.001 0.000 0.286 277 Q C 1.218 177.199 176.000 -0.032 0.000 1.299 277 Q CA 1.482 57.271 55.803 -0.023 0.000 0.826 277 Q CB -2.744 25.984 28.738 -0.018 0.000 1.199 277 Q HN 0.938 nan 8.270 nan 0.000 0.451 278 R N -1.156 119.315 120.500 -0.048 0.000 1.191 278 R HA 0.210 4.550 4.340 -0.001 0.000 0.167 278 R C 1.628 177.891 176.300 -0.062 0.000 0.564 278 R CA 2.576 58.632 56.100 -0.074 0.000 0.575 278 R CB -2.391 27.858 30.300 -0.086 0.000 1.667 278 R HN 2.709 nan 8.270 nan 0.000 0.590 279 D N -2.488 117.911 120.400 -0.002 0.000 2.154 279 D HA -0.334 4.306 4.640 -0.001 0.000 0.165 279 D C 1.094 177.396 176.300 0.003 0.000 1.405 279 D CA 2.395 56.396 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 1.660 nan 8.370 nan 0.000 0.498 280 K N -2.418 117.985 120.400 0.004 0.000 8.501 280 K HA -0.001 4.318 4.320 -0.001 0.000 0.332 280 K C -1.051 175.556 176.600 0.012 0.000 1.317 280 K CA 1.236 57.527 56.287 0.007 0.000 1.370 280 K CB -1.343 31.162 32.500 0.007 0.000 0.497 280 K HN 1.035 nan 8.250 nan 0.000 0.695 281 L N 1.727 122.959 121.223 0.015 0.000 2.282 281 L HA 0.519 4.858 4.340 -0.001 0.000 0.288 281 L C -0.548 176.337 176.870 0.024 0.000 1.033 281 L CA -1.011 53.843 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 1.620 120.235 118.600 0.026 0.000 2.345 282 c HA 0.366 4.935 4.570 -0.001 0.000 0.323 282 c C 0.694 174.807 174.090 0.038 0.000 1.276 282 c CA -0.535 55.807 56.329 0.022 0.000 1.543 282 c CB 1.490 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 3.491 118.070 114.554 0.042 0.000 2.853 283 T HA 0.171 4.520 4.350 -0.001 0.000 0.298 283 T C 0.249 174.952 174.700 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 3.422 123.353 119.914 0.028 0.000 2.508 284 V HA 0.315 4.435 4.120 -0.001 0.000 0.281 284 V C 0.976 176.903 176.094 -0.277 0.000 1.041 284 V CA -0.583 61.716 62.300 -0.001 0.000 1.016 284 V CB 0.769 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 6.832 129.395 122.820 -0.428 0.000 3.019 285 A HA 0.602 4.921 4.320 -0.001 0.000 0.262 285 A C -0.197 176.957 177.584 -0.716 0.000 1.509 285 A CA 0.049 51.400 52.037 -1.144 0.000 1.159 285 A CB -0.777 17.836 19.000 -0.644 0.000 1.042 285 A HN 0.655 nan 8.150 nan 0.000 0.641 286 L N 0.106 121.106 121.223 -0.371 0.000 2.422 286 L HA 0.624 4.963 4.340 -0.001 0.000 0.264 286 L C -0.153 176.907 176.870 0.317 0.000 0.984 286 L CA -0.479 54.407 54.840 0.076 0.000 0.819 286 L CB 2.257 44.338 42.059 0.035 0.000 1.330 286 L HN 0.709 nan 8.230 nan 0.000 0.410 287 H N 0.517 119.706 119.070 0.198 0.000 2.960 287 H HA 0.902 5.457 4.556 -0.001 0.000 0.323 287 H C -1.273 174.085 175.328 0.049 0.000 1.326 287 H CA -1.260 54.907 56.048 0.198 0.000 1.124 287 H CB 1.503 31.481 29.762 0.360 0.000 1.853 287 H HN 0.697 nan 8.280 nan 0.000 0.536 288 A N 1.466 124.213 122.820 -0.120 0.000 2.327 288 A HA 0.563 4.882 4.320 -0.001 0.000 0.283 288 A C -0.377 176.945 177.584 -0.436 0.000 1.127 288 A CA -0.442 51.437 52.037 -0.263 0.000 0.810 288 A CB 0.409 19.328 19.000 -0.135 0.000 1.066 288 A HN 0.688 nan 8.150 nan 0.000 0.492 289 M N 2.847 122.231 119.600 -0.361 0.000 2.215 289 M HA 0.289 4.769 4.480 -0.001 0.000 0.251 289 M C -2.240 173.941 176.300 -0.198 0.000 0.987 289 M CA -0.251 54.865 55.300 -0.306 0.000 1.025 289 M CB 1.684 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 5.808 126.117 120.400 -0.153 0.000 2.359 290 D HA 0.324 4.964 4.640 -0.001 0.000 0.230 290 D C -0.279 175.982 176.300 -0.066 0.000 1.118 290 D CA -0.038 53.900 54.000 -0.104 0.000 0.844 290 D CB 1.391 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 3.893 124.435 120.570 -0.047 0.000 2.342 291 I HA 0.207 4.377 4.170 -0.001 0.000 0.291 291 I C -2.045 174.059 176.117 -0.021 0.000 1.010 291 I CA -2.300 58.988 61.300 -0.020 0.000 1.308 291 I CB 0.822 38.824 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 -0.833 62.247 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 0.096 nan 4.420 nan 0.000 0.272 293 P C -1.547 175.734 177.300 -0.032 0.000 1.223 293 P CA -0.791 62.295 63.100 -0.022 0.000 0.784 293 P CB -0.360 31.328 31.700 -0.019 0.000 0.923 294 P HA -0.023 nan 4.420 nan 0.000 0.236 294 P C 0.872 178.163 177.300 -0.015 0.000 1.177 294 P CA 1.070 64.157 63.100 -0.022 0.000 0.773 294 P CB -0.152 31.532 31.700 -0.026 0.000 0.878 295 T N -1.023 113.523 114.554 -0.013 0.000 2.812 295 T HA 0.065 4.415 4.350 -0.001 0.000 0.264 295 T C 1.261 175.968 174.700 0.012 0.000 1.042 295 T CA 1.376 63.477 62.100 0.002 0.000 1.140 295 T CB -0.617 68.257 68.868 0.010 0.000 0.870 295 T HN 0.200 nan 8.240 nan 0.000 0.445 296 G N 2.233 111.037 108.800 0.007 0.000 2.522 296 G HA2 0.537 4.496 3.960 -0.001 0.000 0.304 296 G HA3 0.537 4.496 3.960 -0.001 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 0.084 nan 8.290 nan 0.000 0.497 297 P HA 0.365 nan 4.420 nan 0.000 0.280 297 P C -0.485 176.858 177.300 0.071 0.000 1.244 297 P CA -0.134 62.982 63.100 0.028 0.000 0.784 297 P CB 1.483 33.203 31.700 0.033 0.000 0.913 298 V N -0.503 119.456 119.914 0.075 0.000 3.087 298 V HA 0.599 4.719 4.120 -0.001 0.000 0.306 298 V C -1.190 175.011 176.094 0.178 0.000 1.187 298 V CA -1.035 61.356 62.300 0.152 0.000 0.999 298 V CB 1.780 33.668 31.823 0.108 0.000 1.049 298 V HN 0.384 nan 8.190 nan 0.000 0.431 299 W N 1.066 122.362 121.300 -0.007 0.000 2.415 299 W HA 0.832 5.492 4.660 -0.001 0.000 0.355 299 W C -0.405 176.100 176.519 -0.023 0.000 1.161 299 W CA -0.614 56.723 57.345 -0.014 0.000 1.315 299 W CB 1.685 31.133 29.460 -0.020 0.000 1.261 299 W HN 0.586 nan 8.180 nan 0.000 0.636 300 V N 2.918 122.961 119.914 0.214 0.000 2.623 300 V HA 0.318 4.438 4.120 -0.001 0.000 0.304 300 V C -0.531 175.609 176.094 0.076 0.000 1.054 300 V CA -1.117 61.260 62.300 0.128 0.000 0.882 300 V CB 1.570 33.471 31.823 0.130 0.000 1.002 300 V HN 0.301 nan 8.190 nan 0.000 0.424 301 L N 4.786 125.986 121.223 -0.039 0.000 2.302 301 L HA 0.598 4.937 4.340 -0.001 0.000 0.285 301 L C 1.002 177.912 176.870 0.065 0.000 1.090 301 L CA 0.196 54.934 54.840 -0.169 0.000 0.866 301 L CB 0.679 42.388 42.059 -0.583 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 4.396 3.960 -0.001 0.000 0.229 302 G HA3 0.437 4.396 3.960 -0.001 0.000 0.229 302 G C 0.989 176.082 174.900 0.322 0.000 1.380 302 G CA 0.229 45.483 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 4.226 4.320 -0.001 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 -1.283 113.472 114.554 0.336 0.000 2.699 304 T HA -0.179 4.170 4.350 -0.001 0.000 0.268 304 T C 1.571 176.442 174.700 0.284 0.000 1.036 304 T CA 1.782 64.053 62.100 0.285 0.000 1.147 304 T CB -0.336 68.697 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 -0.001 0.000 0.292 305 F C 1.913 177.826 175.800 0.189 0.000 1.089 305 F CA 0.552 58.652 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 0.142 120.889 120.570 0.295 0.000 2.454 306 I HA -0.245 3.925 4.170 -0.001 0.000 0.254 306 I C 2.451 178.565 176.117 -0.006 0.000 1.156 306 I CA 0.913 62.284 61.300 0.119 0.000 1.433 306 I CB -0.450 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 0.826 121.344 120.500 0.031 0.000 2.091 307 R HA -0.242 4.098 4.340 -0.001 0.000 0.238 307 R C 2.309 178.559 176.300 -0.083 0.000 1.136 307 R CA 1.765 57.859 56.100 -0.009 0.000 0.959 307 R CB -0.177 30.147 30.300 0.039 0.000 0.856 307 R HN 0.237 nan 8.270 nan 0.000 0.437 308 K N -0.619 119.648 120.400 -0.223 0.000 2.116 308 K HA -0.025 4.295 4.320 -0.001 0.000 0.203 308 K C -0.396 175.775 176.600 -0.715 0.000 1.052 308 K CA 0.858 56.819 56.287 -0.544 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 0.703 120.555 119.950 -0.162 0.000 2.445 309 F HA 0.215 4.742 4.527 -0.000 0.000 0.348 309 F C -0.658 175.213 175.800 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 39.502 39.000 -0.198 0.000 1.198 309 F HN -0.102 nan 8.300 nan 0.000 0.436 310 Y N 2.840 123.282 120.300 0.236 0.000 2.721 310 Y HA 0.181 4.731 4.550 -0.001 0.000 0.329 310 Y C 0.153 176.165 175.900 0.186 0.000 1.211 310 Y CA 0.568 58.795 58.100 0.212 0.000 1.512 310 Y CB 0.275 38.857 38.460 0.203 0.000 1.249 310 Y HN 0.569 nan 8.280 nan 0.000 0.549 311 T N 7.440 121.886 114.554 -0.180 0.000 2.812 311 T HA 0.220 4.570 4.350 -0.001 0.000 0.282 311 T C -1.056 173.301 174.700 -0.572 0.000 0.990 311 T CA -0.847 61.069 62.100 -0.307 0.000 0.960 311 T CB 1.023 69.670 68.868 -0.368 0.000 0.948 311 T HN 0.652 nan 8.240 nan 0.000 0.438 312 E N 2.729 122.524 120.200 -0.674 0.000 2.171 312 E HA 0.462 4.811 4.350 -0.001 0.000 0.271 312 E C -1.338 174.634 176.600 -1.047 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 0.423 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 -0.001 0.000 0.364 313 F C 0.159 175.459 175.800 -0.833 0.000 1.117 313 F CA -0.859 56.342 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 3.130 123.422 120.400 -0.181 0.000 2.414 314 D HA 0.257 4.897 4.640 -0.001 0.000 0.232 314 D C 0.978 177.498 176.300 0.366 0.000 1.070 314 D CA -0.296 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 2.011 122.755 120.500 0.407 0.000 2.161 315 R HA -0.062 4.278 4.340 -0.001 0.000 0.213 315 R C 1.431 177.887 176.300 0.260 0.000 1.055 315 R CA 0.629 56.975 56.100 0.410 0.000 0.996 315 R CB -0.553 30.021 30.300 0.458 0.000 0.901 315 R HN 0.617 nan 8.270 nan 0.000 0.456 316 H N 0.947 120.107 119.070 0.150 0.000 2.276 316 H HA 0.007 4.563 4.556 -0.001 0.000 0.301 316 H C 0.899 176.256 175.328 0.049 0.000 1.073 316 H CA 2.210 58.304 56.048 0.078 0.000 1.311 316 H CB 0.019 29.806 29.762 0.042 0.000 1.379 316 H HN 0.173 nan 8.280 nan 0.000 0.494 317 N N -0.002 118.705 118.700 0.012 0.000 2.280 317 N HA 0.009 4.749 4.740 -0.001 0.000 0.192 317 N C -0.644 174.857 175.510 -0.014 0.000 1.109 317 N CA 0.291 53.304 53.050 -0.061 0.000 0.855 317 N CB 0.387 38.841 38.487 -0.056 0.000 0.974 317 N HN 0.269 nan 8.380 nan 0.000 0.482 318 N N 1.672 120.416 118.700 0.074 0.000 2.671 318 N HA -0.192 4.547 4.740 -0.001 0.000 0.261 318 N C -0.967 174.605 175.510 0.103 0.000 1.053 318 N CA 0.875 53.990 53.050 0.110 0.000 0.732 318 N CB -0.821 37.675 38.487 0.016 0.000 0.887 318 N HN 0.565 nan 8.380 nan 0.000 0.546 319 R N -1.165 119.434 120.500 0.165 0.000 2.733 319 R HA 0.658 4.997 4.340 -0.001 0.000 0.272 319 R C -1.240 175.100 176.300 0.068 0.000 1.029 319 R CA -0.866 55.293 56.100 0.099 0.000 0.888 319 R CB 1.256 31.563 30.300 0.013 0.000 1.251 319 R HN 0.046 nan 8.270 nan 0.000 0.464 320 I N 0.700 121.215 120.570 -0.091 0.000 2.433 320 I HA 0.479 4.649 4.170 -0.001 0.000 0.292 320 I C 0.097 175.836 176.117 -0.630 0.000 1.001 320 I CA -1.023 59.987 61.300 -0.482 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 5.078 113.415 108.800 -0.773 0.000 2.420 321 G HA2 0.733 4.692 3.960 -0.001 0.000 0.331 321 G HA3 0.733 4.692 3.960 -0.001 0.000 0.331 321 G C -1.362 173.115 174.900 -0.706 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 0.597 120.547 119.950 -0.000 0.000 2.495 322 F HA 0.759 5.285 4.527 -0.001 0.000 0.327 322 F C 0.518 176.361 175.800 0.072 0.000 1.103 322 F CA -0.742 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 0.687 nan 8.300 nan 0.000 0.457 323 A N 2.867 125.751 122.820 0.107 0.000 2.527 323 A HA 0.796 5.115 4.320 -0.001 0.000 0.293 323 A C -1.332 176.354 177.584 0.170 0.000 1.117 323 A CA -0.835 51.090 52.037 -0.187 0.000 0.723 323 A CB 1.315 19.665 19.000 -1.083 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 0.430 4.770 4.340 -0.001 0.000 0.273 324 L C 0.905 177.849 176.870 0.123 0.000 1.152 324 L CA -0.237 54.675 54.840 0.120 0.000 0.855 324 L CB 1.161 43.241 42.059 0.034 0.000 1.129 324 L HN 0.866 nan 8.230 nan 0.000 0.463 325 A N 5.298 128.201 122.820 0.138 0.000 2.322 325 A HA 0.724 5.044 4.320 -0.001 0.000 0.269 325 A C -0.086 177.601 177.584 0.172 0.000 1.094 325 A CA -0.345 51.860 52.037 0.281 0.000 0.807 325 A CB 0.843 20.106 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 -0.001 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