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_A 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 0.947 121.356 120.400 0.015 0.000 2.755 -1 D HA -0.110 4.530 4.640 0.000 0.000 0.227 -1 D C 0.219 176.536 176.300 0.029 0.000 1.211 -1 D CA 0.866 54.877 54.000 0.020 0.000 0.663 -1 D CB -0.734 40.075 40.800 0.015 0.000 0.983 -1 D HN 0.826 nan 8.370 nan 0.000 0.407 0 L N 0.192 121.435 121.223 0.034 0.000 2.326 0 L HA 0.525 4.865 4.340 0.000 0.000 0.278 0 L C -0.209 176.697 176.870 0.060 0.000 1.092 0 L CA -0.169 54.698 54.840 0.044 0.000 0.810 0 L CB 0.927 43.011 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 0.252 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 7.612 123.362 115.700 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 56.882 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 3.022 122.909 119.914 -0.044 0.000 2.350 4 V HA 0.162 4.283 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 -0.838 61.426 62.300 -0.060 0.000 0.831 4 V CB 1.681 33.376 31.823 -0.213 0.000 1.000 4 V HN 0.282 nan 8.190 nan 0.000 0.433 5 V N 6.776 126.700 119.914 0.018 0.000 2.637 5 V HA 0.273 4.393 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 0.036 62.356 62.300 0.034 0.000 1.066 5 V CB 1.222 33.076 31.823 0.050 0.000 0.968 5 V HN 0.600 nan 8.190 nan 0.000 0.483 6 L N 3.785 125.022 121.223 0.023 0.000 2.352 6 L HA 0.563 4.903 4.340 0.000 0.000 0.269 6 L C 0.216 177.030 176.870 -0.093 0.000 1.034 6 L CA -0.461 54.375 54.840 -0.006 0.000 0.806 6 L CB 1.756 43.853 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 4.547 4.350 0.000 0.000 0.281 7 T C -0.205 174.177 174.700 -0.529 0.000 0.982 7 T CA -0.447 61.402 62.100 -0.417 0.000 0.978 7 T CB 0.898 69.400 68.868 -0.611 0.000 0.930 7 T HN 0.380 nan 8.240 nan 0.000 0.447 8 N N 2.868 121.333 118.700 -0.393 0.000 2.437 8 N HA 0.109 4.849 4.740 0.000 0.000 0.243 8 N C -1.421 173.852 175.510 -0.394 0.000 1.041 8 N CA -0.474 52.202 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 4.887 4.550 0.000 0.000 0.337 9 Y C 0.681 176.468 175.900 -0.189 0.000 0.961 9 Y CA -0.679 57.312 58.100 -0.181 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 0.353 177.080 176.870 -0.239 0.000 1.195 10 L CA 0.945 55.509 54.840 -0.460 0.000 0.946 10 L CB -1.494 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 0.000 0.000 0.251 11 N C 1.011 176.528 175.510 0.012 0.000 1.097 11 N CA 1.465 54.447 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 -2.554 113.089 115.700 -0.096 0.000 2.631 12 S HA 0.210 4.680 4.470 0.000 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 64.243 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 0.497 4.838 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 2.062 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 2.495 122.759 120.300 -0.060 0.000 2.326 14 Y HA 0.445 4.995 4.550 0.000 0.000 0.331 14 Y C -0.791 175.091 175.900 -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 -0.667 0.000 1.148 14 Y HN 0.501 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 5.560 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 1.400 39.921 38.460 0.103 0.000 1.296 15 Y HN 0.621 nan 8.280 nan 0.000 0.470 16 G N 0.145 109.249 108.800 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 -1.783 173.336 174.900 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 -0.913 119.443 120.200 0.260 0.000 2.222 17 E HA 0.589 4.940 4.350 0.000 0.000 0.272 17 E C -0.329 176.371 176.600 0.167 0.000 0.982 17 E CA -0.515 55.993 56.400 0.180 0.000 0.842 17 E CB 2.311 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 -2.319 118.317 120.570 0.110 0.000 2.969 18 I HA 0.793 4.963 4.170 0.000 0.000 0.307 18 I C -0.373 175.793 176.117 0.083 0.000 1.149 18 I CA -0.995 60.353 61.300 0.080 0.000 1.008 18 I CB 2.305 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 1.551 122.184 120.570 0.105 0.000 2.466 20 I HA 0.660 4.830 4.170 0.000 0.000 0.289 20 I C 0.654 176.867 176.117 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 4.314 113.195 108.800 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 -0.805 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 3.382 118.014 114.554 0.130 0.000 2.833 22 T HA 0.667 5.017 4.350 0.000 0.000 0.297 22 T C -2.111 172.636 174.700 0.079 0.000 1.015 22 T CA -0.525 61.629 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 -2.849 174.491 177.300 0.065 0.000 1.266 23 P CA -1.832 61.299 63.100 0.052 0.000 0.793 23 P CB -0.374 31.347 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 0.093 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 0.871 120.737 119.800 0.110 0.000 2.278 25 Q HA 0.362 4.702 4.340 0.000 0.000 0.257 25 Q C -0.191 175.707 176.000 -0.170 0.000 0.928 25 Q CA -0.279 55.537 55.803 0.021 0.000 0.932 25 Q CB 0.996 29.880 28.738 0.243 0.000 1.221 25 Q HN 0.354 nan 8.270 nan 0.000 0.434 26 T N 2.914 117.218 114.554 -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 -0.848 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 1.174 121.099 119.950 -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 40.720 39.000 -0.143 0.000 1.232 27 F HN 0.227 nan 8.300 nan 0.000 0.459 28 K N 2.249 122.703 120.400 0.090 0.000 2.227 28 K HA 0.656 4.976 4.320 0.000 0.000 0.280 28 K C -1.007 175.593 176.600 0.000 0.000 1.041 28 K CA -0.626 55.701 56.287 0.066 0.000 0.905 28 K CB 1.449 33.884 32.500 -0.108 0.000 1.068 28 K HN 0.458 nan 8.250 nan 0.000 0.470 29 V N 0.507 120.405 119.914 -0.027 0.000 2.876 29 V HA 0.509 4.629 4.120 0.000 0.000 0.312 29 V C -0.224 175.719 176.094 -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 33.077 31.823 -0.517 0.000 1.017 29 V HN 0.575 nan 8.190 nan 0.000 0.428 30 I N 3.350 123.665 120.570 -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 61.410 61.300 -0.329 0.000 1.398 30 I CB 0.765 38.377 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 4.661 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 -0.490 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 -0.183 53.792 54.000 -0.042 0.000 0.869 32 D CB 0.866 41.634 40.800 -0.054 0.000 1.032 32 D HN 0.564 nan 8.370 nan 0.000 0.506 33 T N -0.190 114.334 114.554 -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 1.038 109.949 108.800 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 -2.591 113.248 115.700 0.231 0.000 2.688 35 S HA 0.708 5.178 4.470 0.000 0.000 0.275 35 S C -0.221 174.495 174.600 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 0.753 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 -0.282 177.383 177.584 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 2.763 124.020 121.223 0.057 0.000 2.295 38 L HA 0.661 5.001 4.340 0.000 0.000 0.285 38 L C -1.330 175.510 176.870 -0.049 0.000 1.035 38 L CA -0.472 54.320 54.840 -0.080 0.000 0.806 38 L CB 0.195 42.188 42.059 -0.109 0.000 1.214 38 L HN 0.602 nan 8.230 nan 0.000 0.426 39 W N 5.339 126.516 121.300 -0.206 0.000 3.118 39 W HA 0.754 5.414 4.660 0.000 0.000 0.328 39 W C -1.748 174.593 176.519 -0.297 0.000 1.239 39 W CA -0.969 56.208 57.345 -0.280 0.000 1.176 39 W CB 0.828 30.134 29.460 -0.256 0.000 1.433 39 W HN 0.606 nan 8.180 nan 0.000 0.562 40 V N -1.821 118.103 119.914 0.017 0.000 3.078 40 V HA 0.720 4.840 4.120 0.000 0.000 0.311 40 V C -2.862 173.312 176.094 0.132 0.000 1.138 40 V CA -2.998 59.211 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 1.126 32.926 31.700 0.166 0.000 0.951 42 S N 0.052 115.809 115.700 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 0.729 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 2.024 116.646 114.554 0.113 0.000 2.881 43 T HA -0.021 4.330 4.350 0.000 0.000 0.270 43 T C 1.209 175.959 174.700 0.084 0.000 1.068 43 T CA 1.520 63.666 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 0.591 121.063 120.400 0.119 0.000 2.486 44 K HA 0.137 4.457 4.320 0.000 0.000 0.194 44 K C 0.814 177.496 176.600 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 32.027 32.500 0.252 0.000 0.798 44 K HN 0.336 nan 8.250 nan 0.000 0.495 45 c N 1.662 120.337 118.600 0.124 0.000 2.590 45 c HA -0.003 4.567 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 56.652 56.329 0.130 0.000 1.643 45 c CB -0.606 41.972 42.510 0.113 0.000 2.528 45 c HN 0.712 nan 8.230 nan 0.000 0.606 46 S N 4.241 120.068 115.700 0.212 0.000 2.327 46 S HA 0.071 4.542 4.470 0.000 0.000 0.213 46 S C 0.077 174.749 174.600 0.120 0.000 1.032 46 S CA 0.775 59.066 58.200 0.151 0.000 0.960 46 S CB -0.580 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 0.595 120.911 120.300 0.026 0.000 2.883 47 Y HA -0.107 4.443 4.550 0.000 0.000 0.071 47 Y C 0.877 176.802 175.900 0.041 0.000 2.067 47 Y CA 0.202 58.323 58.100 0.034 0.000 1.096 47 Y CB -1.946 36.531 38.460 0.029 0.000 1.764 47 Y HN 0.369 nan 8.280 nan 0.000 0.309 48 L N 1.837 123.130 121.223 0.117 0.000 2.051 48 L HA -0.341 3.999 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 57.005 54.840 0.079 0.000 0.758 48 L CB -0.254 41.836 42.059 0.051 0.000 0.890 48 L HN 0.839 nan 8.230 nan 0.000 0.433 49 A N -1.408 121.515 122.820 0.171 0.000 2.032 49 A HA -0.282 4.038 4.320 0.000 0.000 0.221 49 A C 2.205 179.937 177.584 0.247 0.000 1.165 49 A CA 1.919 54.084 52.037 0.213 0.000 0.645 49 A CB -1.381 17.796 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 0.138 4.708 4.570 0.000 0.000 0.278 50 c C 2.484 176.638 174.090 0.108 0.000 1.447 50 c CA 0.319 56.759 56.329 0.186 0.000 1.773 50 c CB -1.419 41.189 42.510 0.163 0.000 1.793 50 c HN 0.713 nan 8.230 nan 0.000 0.544 51 G N -0.828 108.002 108.800 0.050 0.000 3.141 51 G HA2 0.189 4.149 3.960 0.000 0.000 0.218 51 G HA3 0.189 4.149 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 -0.557 119.913 120.570 -0.166 0.000 4.227 52 I HA 0.275 4.445 4.170 0.000 0.000 0.334 52 I C 0.153 175.935 176.117 -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 38.187 38.000 -0.435 0.000 1.097 52 I HN 0.047 nan 8.210 nan 0.000 0.399 53 H N -0.681 118.382 119.070 -0.012 0.000 2.797 53 H HA 0.440 4.997 4.556 0.000 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 1.558 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 1.005 116.821 115.700 0.194 0.000 2.565 54 S HA 0.349 4.819 4.470 0.000 0.000 0.276 54 S C 0.189 174.993 174.600 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 3.002 124.410 121.223 0.308 0.000 2.362 55 L HA 0.427 4.768 4.340 0.000 0.000 0.275 55 L C -0.714 176.405 176.870 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 2.679 123.162 120.300 0.305 0.000 2.442 56 Y HA 0.216 4.766 4.550 0.000 0.000 0.330 56 Y C 0.027 176.013 175.900 0.142 0.000 1.129 56 Y CA -0.172 58.091 58.100 0.273 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 3.526 123.402 120.200 -0.540 0.000 2.183 57 E HA 0.211 4.561 4.350 0.000 0.000 0.250 57 E C 0.312 176.414 176.600 -0.829 0.000 0.901 57 E CA -0.070 56.017 56.400 -0.520 0.000 0.741 57 E CB 0.487 30.054 29.700 -0.221 0.000 1.182 57 E HN 0.649 nan 8.360 nan 0.000 0.425 58 S N 1.943 117.055 115.700 -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 -0.547 0.000 0.998 58 S CA 1.040 58.681 58.200 -0.932 0.000 0.957 58 S CB -0.038 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 1.539 117.022 115.700 -0.362 0.000 2.447 59 S HA -0.026 4.445 4.470 0.000 0.000 0.233 59 S C 0.951 175.489 174.600 -0.102 0.000 1.006 59 S CA 1.022 59.118 58.200 -0.174 0.000 0.957 59 S CB -0.312 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 0.413 120.742 120.400 -0.120 0.000 2.369 60 D HA 0.155 4.795 4.640 0.000 0.000 0.211 60 D C 0.116 176.417 176.300 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 0.102 115.817 115.700 0.026 0.000 2.474 61 S HA 0.230 4.700 4.470 0.000 0.000 0.321 61 S C 1.243 175.937 174.600 0.157 0.000 1.080 61 S CA -0.558 57.719 58.200 0.128 0.000 1.106 61 S CB 1.192 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 3.345 119.119 115.700 0.124 0.000 2.481 62 S HA -0.058 4.412 4.470 0.000 0.000 0.231 62 S C 1.398 176.075 174.600 0.128 0.000 0.996 62 S CA 0.838 59.105 58.200 0.112 0.000 0.942 62 S CB -0.406 62.839 63.200 0.074 0.000 0.768 62 S HN 0.823 nan 8.310 nan 0.000 0.520 63 S N -0.432 115.360 115.700 0.153 0.000 2.556 63 S HA 0.217 4.687 4.470 0.000 0.000 0.216 63 S C 0.268 174.974 174.600 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 3.672 124.053 120.300 0.135 0.000 2.712 64 Y HA 0.346 4.896 4.550 0.000 0.000 0.333 64 Y C -0.064 175.900 175.900 0.107 0.000 1.225 64 Y CA -0.350 57.854 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 0.213 4.693 4.480 0.000 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 34.279 32.600 -0.265 0.000 1.569 65 M HN 0.746 nan 8.290 nan 0.000 0.431 66 E N 2.127 121.883 120.200 -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 0.366 56.551 56.400 -0.357 0.000 0.908 66 E CB 0.990 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 0.000 0.000 0.254 67 N C 0.918 176.442 175.510 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 1.246 110.107 108.800 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 -0.334 174.616 174.900 0.083 0.000 0.980 68 G CA 0.624 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 0.973 121.425 120.400 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 0.064 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 4.656 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 54.337 54.000 0.110 0.000 0.875 70 D CB 0.180 41.005 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 1.406 40.324 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 -0.697 0.000 2.809 72 T HA 0.580 4.930 4.350 0.000 0.000 0.284 72 T C -1.014 173.139 174.700 -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 2.737 122.658 120.570 -1.080 0.000 2.686 73 I HA 0.563 4.733 4.170 0.000 0.000 0.295 73 I C -1.456 174.081 176.117 -0.968 0.000 1.114 73 I CA -0.921 59.824 61.300 -0.925 0.000 1.038 73 I CB 1.882 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 5.633 124.395 119.070 -0.513 0.000 2.495 74 H HA 0.573 5.129 4.556 0.000 0.000 0.348 74 H C -1.560 173.536 175.328 -0.388 0.000 1.113 74 H CA -0.345 55.492 56.048 -0.352 0.000 1.195 74 H CB 1.311 30.968 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 4.921 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 1.343 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 -0.202 108.771 108.800 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 -0.260 115.559 115.700 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 0.734 59.018 58.200 0.139 0.000 0.921 77 S CB 0.054 63.278 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 -1.417 173.631 174.900 0.248 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 -0.303 120.259 120.500 0.104 0.000 2.407 79 R HA 0.744 5.084 4.340 0.000 0.000 0.303 79 R C -0.926 175.249 176.300 -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 31.884 30.300 -0.202 0.000 1.099 79 R HN 0.465 nan 8.270 nan 0.000 0.459 80 V N 3.934 123.607 119.914 -0.403 0.000 2.680 80 V HA 0.503 4.623 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 2.016 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 0.000 0.000 0.260 81 K C -0.139 176.355 176.600 -0.178 0.000 0.949 81 K CA 0.068 56.157 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 0.000 0.000 0.142 82 G HA3 0.416 4.376 3.960 0.000 0.000 0.142 82 G C -1.885 173.104 174.900 0.147 0.000 1.181 82 G CA -0.428 44.679 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 0.835 5.362 4.527 0.000 0.000 0.310 83 F C -0.997 174.765 175.800 -0.064 0.000 1.102 83 F CA -1.557 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 2.214 123.499 121.223 0.102 0.000 2.350 84 L HA 0.663 5.003 4.340 0.000 0.000 0.275 84 L C 0.084 176.919 176.870 -0.058 0.000 1.099 84 L CA -0.311 54.452 54.840 -0.128 0.000 0.808 84 L CB 1.403 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 0.495 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 1.265 120.908 119.800 -0.261 0.000 2.375 86 Q HA 0.645 4.985 4.340 0.000 0.000 0.271 86 Q C -2.066 174.008 176.000 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 30.527 28.738 -0.098 0.000 1.327 86 Q HN 0.626 nan 8.270 nan 0.000 0.441 87 D N 0.294 120.857 120.400 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 2.378 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 0.019 115.766 115.700 0.079 0.000 2.528 88 S HA 0.496 4.966 4.470 0.000 0.000 0.277 88 S C -0.277 174.314 174.600 -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 3.954 123.843 119.914 -0.043 0.000 2.487 89 V HA 0.412 4.532 4.120 0.000 0.000 0.298 89 V C -0.092 175.986 176.094 -0.026 0.000 1.028 89 V CA -0.656 61.601 62.300 -0.071 0.000 0.860 89 V CB 2.073 33.827 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 4.955 4.350 0.000 0.000 0.280 90 T C -0.699 174.027 174.700 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 2.807 122.760 119.914 0.064 0.000 2.623 91 V HA 0.677 4.798 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 62.775 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 4.422 113.276 108.800 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 -1.638 107.195 108.800 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 0.324 175.247 174.900 0.039 0.000 0.977 93 G CA 0.656 45.783 45.100 0.044 0.000 0.659 93 G HN 1.457 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 0.000 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 6.416 120.978 114.554 0.014 0.000 2.767 95 T HA 0.541 4.891 4.350 0.000 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 1.268 70.138 68.868 0.002 0.000 0.927 95 T HN 0.434 nan 8.240 nan 0.000 0.456 96 V N 1.260 121.149 119.914 -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 33.570 31.823 -0.091 0.000 1.013 96 V HN 0.723 nan 8.190 nan 0.000 0.430 100 T N 4.333 118.969 114.554 0.135 0.000 2.744 100 T HA 0.756 5.106 4.350 0.000 0.000 0.291 100 T C -0.894 173.824 174.700 0.032 0.000 0.957 100 T CA -0.128 61.986 62.100 0.022 0.000 1.002 100 T CB -0.248 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 5.375 4.527 0.000 0.000 0.314 101 F C 0.088 175.599 175.800 -0.481 0.000 1.075 101 F CA -1.614 56.200 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 0.577 108.969 108.800 -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 1.456 121.302 120.200 -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 55.861 56.400 -0.477 0.000 0.878 103 E CB 1.367 30.566 29.700 -0.837 0.000 1.070 103 E HN 0.133 nan 8.360 nan 0.000 0.399 104 V N 3.369 123.152 119.914 -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 0.496 62.658 62.300 -0.230 0.000 1.016 104 V CB 1.146 32.739 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 4.515 4.350 0.000 0.000 0.257 105 T C 0.426 174.985 174.700 -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 69.081 68.868 0.073 0.000 1.087 105 T HN 0.565 nan 8.240 nan 0.000 0.512 106 Q N 0.740 120.248 119.800 -0.486 0.000 2.397 106 Q HA 0.592 4.932 4.340 0.000 0.000 0.260 106 Q C -2.077 173.422 176.000 -0.834 0.000 1.002 106 Q CA -0.905 54.298 55.803 -1.001 0.000 0.716 106 Q CB 1.185 29.566 28.738 -0.595 0.000 1.258 106 Q HN 0.265 nan 8.270 nan 0.000 0.477 107 L N 6.517 127.204 121.223 -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 43.344 42.059 -0.305 0.000 1.207 107 L HN 0.510 nan 8.230 nan 0.000 0.443 108 P HA -0.027 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 0.248 0.000 0.807 109 L N 4.279 125.656 121.223 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 0.293 nan 8.230 nan 0.000 0.432 110 I N 0.986 121.629 120.570 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 -1.584 59.750 61.300 0.056 0.000 1.226 110 I CB 0.784 38.817 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 0.193 63.154 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 -0.404 119.573 119.950 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 -0.203 119.493 119.600 0.161 0.000 2.394 113 M HA -0.083 4.397 4.480 0.000 0.000 0.264 113 M C 1.531 177.840 176.300 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 -0.329 120.881 121.223 -0.022 0.000 2.558 114 L HA 0.200 4.540 4.340 0.000 0.000 0.225 114 L C 0.942 177.732 176.870 -0.134 0.000 1.128 114 L CA -0.606 54.201 54.840 -0.054 0.000 0.868 114 L CB -0.508 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 0.199 4.520 4.320 0.000 0.000 0.259 115 A C 0.870 178.205 177.584 -0.416 0.000 1.103 115 A CA -0.291 51.427 52.037 -0.532 0.000 0.789 115 A CB 0.585 18.912 19.000 -1.122 0.000 1.035 115 A HN 0.169 nan 8.150 nan 0.000 0.491 116 Q N 0.984 120.469 119.800 -0.525 0.000 2.402 116 Q HA 0.093 4.433 4.340 0.000 0.000 0.206 116 Q C 0.032 175.671 176.000 -0.602 0.000 0.919 116 Q CA 0.443 55.938 55.803 -0.514 0.000 0.923 116 Q CB -0.112 28.258 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 0.000 0.000 0.331 117 F C 0.841 176.408 175.800 -0.388 0.000 1.121 117 F CA -0.846 56.790 58.000 -0.607 0.000 1.183 117 F CB 0.688 39.425 39.000 -0.438 0.000 1.207 117 F HN -0.278 nan 8.300 nan 0.000 0.555 118 D N 1.100 121.412 120.400 -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 -0.200 0.000 0.848 118 D CB 0.139 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 -0.921 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 4.669 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 -0.255 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 4.225 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 0.407 175.278 174.900 -0.048 0.000 1.271 122 G CA -0.509 44.579 45.100 -0.019 0.000 0.859 122 G HN 0.574 nan 8.290 nan 0.000 0.540 123 M N 2.781 122.336 119.600 -0.074 0.000 2.576 123 M HA 0.205 4.685 4.480 0.000 0.000 0.322 123 M C 1.230 177.559 176.300 0.048 0.000 1.184 123 M CA -0.564 54.618 55.300 -0.197 0.000 0.967 123 M CB 0.289 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 0.179 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 -1.230 174.566 175.800 -0.005 0.000 1.076 125 F CA -2.004 55.971 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 -0.214 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 2.054 65.207 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 -0.528 122.348 122.820 0.093 0.000 2.070 127 A HA -0.215 4.106 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 1.375 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 -0.626 119.228 119.800 0.089 0.000 2.392 128 Q HA 0.331 4.671 4.340 0.000 0.000 0.203 128 Q C 0.577 176.629 176.000 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 28.911 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 2.726 122.699 119.914 0.098 0.000 2.763 130 V HA 0.390 4.511 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 1.608 63.945 62.300 0.061 0.000 1.138 130 V CB 0.538 32.355 31.823 -0.010 0.000 0.940 130 V HN 1.898 nan 8.190 nan 0.000 0.489 131 G N 3.406 112.246 108.800 0.065 0.000 2.162 131 G HA2 -0.079 3.881 3.960 0.000 0.000 0.260 131 G HA3 -0.079 3.881 3.960 0.000 0.000 0.260 131 G C 1.091 176.023 174.900 0.054 0.000 0.976 131 G CA 0.365 45.506 45.100 0.068 0.000 0.655 131 G HN 2.352 nan 8.290 nan 0.000 0.533 132 G N -1.667 107.162 108.800 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 0.979 175.901 174.900 0.036 0.000 1.021 132 G CA 1.333 46.455 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 0.697 4.817 4.120 0.000 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 9.481 124.013 114.554 -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 62.159 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 1.107 178.402 177.300 -0.008 0.000 1.237 135 P CA -0.526 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 1.420 121.385 119.914 0.084 0.000 2.252 136 V HA -0.289 3.832 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 -1.299 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 1.341 121.272 119.950 -0.031 0.000 2.161 137 F HA -0.199 4.328 4.527 0.000 0.000 0.300 137 F C 1.997 177.798 175.800 0.002 0.000 1.089 137 F CA 2.061 60.041 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 4.469 4.640 0.000 0.000 0.201 138 D C 1.853 178.065 176.300 -0.147 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 4.619 4.556 0.000 0.000 0.299 139 H C 1.930 177.195 175.328 -0.106 0.000 1.070 139 H CA 0.585 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 0.317 120.866 120.570 -0.035 0.000 2.315 140 I HA -0.249 3.921 4.170 0.000 0.000 0.248 140 I C 1.952 177.937 176.117 -0.220 0.000 1.117 140 I CA 0.889 62.112 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 -0.087 120.913 121.223 -0.371 0.000 2.079 141 L HA -0.244 4.097 4.340 0.000 0.000 0.210 141 L C 2.679 179.478 176.870 -0.120 0.000 1.081 141 L CA 1.228 55.892 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 -0.581 115.074 115.700 -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 59.329 58.200 -0.017 0.000 0.981 142 S CB -0.113 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 0.000 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 28.412 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 3.686 3.960 0.000 0.000 0.299 144 G HA3 -0.275 3.686 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 0.510 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 4.597 4.120 0.000 0.000 0.263 145 V C 1.510 177.610 176.094 0.011 0.000 1.272 145 V CA 0.144 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 1.789 123.019 121.223 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 0.256 55.121 54.840 0.042 0.000 0.846 146 L CB 0.751 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 1.891 122.319 120.400 0.047 0.000 2.097 147 K HA -0.022 4.298 4.320 0.000 0.000 0.205 147 K C 0.203 176.814 176.600 0.018 0.000 1.050 147 K CA 1.215 57.519 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 0.025 120.250 120.200 0.042 0.000 2.392 148 E HA 0.178 4.528 4.350 0.000 0.000 0.269 148 E C -1.111 175.551 176.600 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 0.022 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 0.000 0.000 0.262 149 K C 0.136 176.947 176.600 0.353 0.000 1.289 149 K CA -0.113 56.320 56.287 0.242 0.000 1.245 149 K CB -0.187 32.449 32.500 0.226 0.000 1.614 149 K HN 0.266 nan 8.250 nan 0.000 0.322 150 V N -1.770 118.342 119.914 0.331 0.000 3.130 150 V HA 0.783 4.903 4.120 0.000 0.000 0.310 150 V C -1.342 174.885 176.094 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 1.314 121.204 119.950 -0.099 0.000 2.576 151 F HA 0.984 5.512 4.527 0.000 0.000 0.313 151 F C -0.339 175.392 175.800 -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 1.337 117.067 115.700 0.050 0.000 2.627 152 S HA 0.911 5.381 4.470 0.000 0.000 0.283 152 S C -1.677 172.861 174.600 -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 65.001 63.200 -0.021 0.000 1.121 152 S HN 0.823 nan 8.310 nan 0.000 0.479 153 V N 2.153 121.882 119.914 -0.308 0.000 2.638 153 V HA 0.529 4.649 4.120 0.000 0.000 0.306 153 V C -1.774 173.982 176.094 -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 5.405 125.430 120.300 -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 -1.119 56.825 58.100 -0.261 0.000 1.130 154 Y CB 1.247 39.688 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 -1.399 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 2.413 156 N HA 0.327 5.067 4.740 0.000 0.000 0.266 156 N C -0.513 175.012 175.510 0.024 0.000 1.238 156 N CA -0.488 52.417 53.050 -0.241 0.000 0.972 156 N CB 0.856 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 1.106 177.425 176.300 0.031 0.000 1.000 157 R CA -0.334 55.801 56.100 0.058 0.000 0.960 157 R CB 0.441 30.766 30.300 0.041 0.000 1.076 157 R HN 0.776 nan 8.270 nan 0.000 0.475 158 G N 0.945 109.750 108.800 0.007 0.000 2.684 158 G HA2 -0.438 3.523 3.960 0.000 0.000 0.342 158 G HA3 -0.438 3.523 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 0.730 45.811 45.100 -0.031 0.000 0.994 158 G HN 1.105 nan 8.290 nan 0.000 0.541 159 H N -3.595 115.475 119.070 -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 0.082 56.143 56.048 0.021 0.000 1.335 159 H CB -2.052 27.734 29.762 0.039 0.000 1.429 159 H HN 1.099 nan 8.280 nan 0.000 0.425 160 L N 2.382 123.615 121.223 0.017 0.000 2.302 160 L HA 0.511 4.852 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 42.803 42.059 -0.009 0.000 1.244 160 L HN 0.572 nan 8.230 nan 0.000 0.435 161 L N 2.567 123.815 121.223 0.041 0.000 2.422 161 L HA 0.377 4.717 4.340 0.000 0.000 0.263 161 L C 0.810 177.712 176.870 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 0.412 109.219 108.800 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 0.987 nan 8.290 nan 0.000 0.539 163 G N -0.905 107.912 108.800 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 45.007 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 4.925 4.350 0.000 0.000 0.280 164 E C -1.925 174.681 176.600 0.011 0.000 0.972 164 E CA -0.925 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 4.448 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 -0.215 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 7.058 126.978 119.914 0.011 0.000 2.357 166 V HA 0.428 4.548 4.120 0.000 0.000 0.284 166 V C -0.095 176.066 176.094 0.112 0.000 1.018 166 V CA -0.532 61.818 62.300 0.083 0.000 0.841 166 V CB 1.493 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 4.901 126.195 121.223 0.118 0.000 2.260 167 L HA 0.666 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 0.449 55.416 54.840 0.211 0.000 0.811 167 L CB 0.891 43.075 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 0.257 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 -1.358 107.518 108.800 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 -1.033 173.950 174.900 0.138 0.000 1.258 169 G CA 0.648 45.808 45.100 0.100 0.000 0.868 169 G HN 1.156 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 -1.421 173.381 174.600 0.336 0.000 1.087 170 S CA -0.474 57.929 58.200 0.337 0.000 1.042 170 S CB 1.894 65.295 63.200 0.334 0.000 1.043 170 S HN 0.611 nan 8.310 nan 0.000 0.489 171 D N 2.772 123.392 120.400 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 1.160 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 -1.433 118.099 119.800 -0.446 0.000 2.436 173 Q HA -0.127 4.214 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 -0.246 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 0.628 30.013 29.762 -0.629 0.000 1.633 174 H HN 0.152 nan 8.280 nan 0.000 0.576 175 Y N -0.602 119.439 120.300 -0.431 0.000 2.562 175 Y HA 0.441 4.992 4.550 0.000 0.000 0.345 175 Y C -1.433 174.287 175.900 -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 2.609 122.344 119.800 -0.109 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 2.431 31.097 28.738 -0.119 0.000 1.353 176 Q HN 1.780 nan 8.270 nan 0.000 0.438 177 G N 1.922 110.695 108.800 -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 -0.296 175.954 176.300 -0.082 0.000 1.001 178 D CA -0.247 53.773 54.000 0.033 0.000 0.961 178 D CB 1.311 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 4.621 4.527 0.000 0.000 0.337 179 F C 1.083 176.750 175.800 -0.221 0.000 1.112 179 F CA -0.148 57.685 58.000 -0.279 0.000 1.192 179 F CB 0.750 39.374 39.000 -0.627 0.000 1.185 179 F HN 0.188 nan 8.300 nan 0.000 0.552 180 H N 4.269 123.289 119.070 -0.083 0.000 2.595 180 H HA 0.270 4.826 4.556 0.000 0.000 0.313 180 H C -1.506 173.759 175.328 -0.106 0.000 1.023 180 H CA -0.694 55.356 56.048 0.003 0.000 1.218 180 H CB 0.418 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 -0.180 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 -0.566 57.366 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 -0.278 175.802 176.094 -0.022 0.000 1.042 182 V CA -1.113 61.127 62.300 -0.099 0.000 0.872 182 V CB 1.890 33.672 31.823 -0.069 0.000 0.998 182 V HN 0.806 nan 8.190 nan 0.000 0.423 183 S N 4.517 120.217 115.700 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 -0.416 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 0.501 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 4.381 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 54.596 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 1.665 117.346 115.700 -0.032 0.000 2.593 185 S HA 0.021 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 -0.129 58.047 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 0.732 121.065 120.400 -0.112 0.000 2.616 186 K HA 0.260 4.580 4.320 0.000 0.000 0.255 186 K C 0.354 176.781 176.600 -0.288 0.000 0.995 186 K CA -0.041 56.149 56.287 -0.162 0.000 0.860 186 K CB 0.956 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 0.116 174.324 174.700 -0.819 0.000 1.143 187 T CA 0.802 62.625 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 0.951 120.890 120.400 -0.768 0.000 2.670 188 D HA 0.360 5.001 4.640 0.000 0.000 0.255 188 D C -0.386 175.418 176.300 -0.827 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 -0.560 114.510 115.700 -1.049 0.000 2.543 189 S HA 0.234 4.704 4.470 0.000 0.000 0.274 189 S C -1.688 172.771 174.600 -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 63.714 63.200 -0.129 0.000 1.111 189 S HN 0.161 nan 8.310 nan 0.000 0.457 190 W N 2.945 124.461 121.300 0.361 0.000 1.438 190 W HA 0.358 5.019 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 0.016 29.702 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 -0.432 175.609 176.000 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 30.333 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 0.000 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 2.586 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 1.129 69.985 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 4.853 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 -0.433 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 4.043 124.408 120.400 -0.058 0.000 2.675 195 K HA 0.419 4.740 4.320 0.000 0.000 0.213 195 K C -0.275 176.285 176.600 -0.065 0.000 1.074 195 K CA -0.028 56.228 56.287 -0.052 0.000 1.172 195 K CB 0.215 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 4.016 3.960 0.000 0.000 0.272 196 G HA3 0.055 4.016 3.960 0.000 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 4.829 4.120 0.000 0.000 0.293 197 V C 0.151 176.116 176.094 -0.216 0.000 1.021 197 V CA -0.717 61.405 62.300 -0.298 0.000 0.848 197 V CB 1.811 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 3.694 119.242 115.700 -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 3.811 123.664 119.914 -0.101 0.000 2.347 199 V HA 0.647 4.767 4.120 0.000 0.000 0.280 199 V C 1.098 177.166 176.094 -0.044 0.000 1.021 199 V CA 0.615 62.863 62.300 -0.087 0.000 0.847 199 V CB 0.342 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 -0.858 114.835 115.700 -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 -0.383 115.309 115.700 -0.014 0.000 2.586 202 S HA 0.466 4.936 4.470 0.000 0.000 0.296 202 S C -0.910 173.684 174.600 -0.009 0.000 1.120 202 S CA 0.093 58.285 58.200 -0.013 0.000 0.927 202 S CB 1.559 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 3.562 118.109 114.554 -0.011 0.000 5.407 203 T HA -0.036 4.314 4.350 0.000 0.000 0.173 203 T C -0.857 173.840 174.700 -0.005 0.000 0.770 203 T CA -0.500 61.597 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 2.903 124.118 121.223 -0.014 0.000 2.700 204 L HA 0.293 4.633 4.340 0.000 0.000 0.276 204 L C 0.437 177.304 176.870 -0.004 0.000 1.200 204 L CA 1.262 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 2.283 205 L HA 0.460 4.800 4.340 0.000 0.000 0.259 205 L C 0.972 177.825 176.870 -0.028 0.000 1.027 205 L CA -0.976 53.881 54.840 0.030 0.000 0.828 205 L CB 1.707 43.841 42.059 0.126 0.000 1.380 205 L HN 0.608 nan 8.230 nan 0.000 0.425 206 c N -0.473 118.115 118.600 -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 0.954 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 1.566 121.745 120.200 -0.034 0.000 2.153 207 E HA -0.222 4.129 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 1.913 122.106 120.200 -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 57.391 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 -0.045 108.737 108.800 -0.029 0.000 3.367 209 G HA2 -0.082 3.879 3.960 0.000 0.000 0.686 209 G HA3 -0.082 3.879 3.960 0.000 0.000 0.686 209 G C -0.876 173.998 174.900 -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 2.818 121.365 118.600 -0.089 0.000 2.498 210 c HA 0.748 5.318 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 -1.016 55.255 56.329 -0.095 0.000 1.518 210 c CB 1.768 44.084 42.510 -0.322 0.000 2.147 210 c HN 0.759 nan 8.230 nan 0.000 0.483 211 E N 1.197 121.408 120.200 0.019 0.000 2.301 211 E HA 0.522 4.873 4.350 0.000 0.000 0.275 211 E C -0.728 175.910 176.600 0.062 0.000 1.030 211 E CA -0.051 56.365 56.400 0.027 0.000 0.852 211 E CB 1.871 31.601 29.700 0.050 0.000 1.060 211 E HN 0.464 nan 8.360 nan 0.000 0.401 212 V N 3.009 122.939 119.914 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 0.070 176.252 176.094 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 3.966 124.007 119.914 0.212 0.000 2.313 214 V HA 0.185 4.305 4.120 0.000 0.000 0.252 214 V C 0.051 176.309 176.094 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 4.819 4.640 0.000 0.000 0.221 215 D C 1.483 177.875 176.300 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 -0.132 114.485 114.554 0.104 0.000 2.962 216 T HA -0.014 4.336 4.350 0.000 0.000 0.270 216 T C 1.697 176.524 174.700 0.210 0.000 1.088 216 T CA 0.697 62.873 62.100 0.127 0.000 1.127 216 T CB 0.030 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 0.488 109.356 108.800 0.114 0.000 2.985 217 G HA2 0.247 4.208 3.960 0.000 0.000 0.209 217 G HA3 0.247 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 -0.305 115.471 115.700 0.128 0.000 2.442 218 S HA 0.461 4.931 4.470 0.000 0.000 0.297 218 S C 1.500 176.206 174.600 0.176 0.000 1.131 218 S CA -0.344 57.939 58.200 0.139 0.000 1.092 218 S CB 1.462 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 4.379 120.138 115.700 0.098 0.000 2.356 219 S HA 0.081 4.552 4.470 0.000 0.000 0.223 219 S C 0.242 175.047 174.600 0.341 0.000 1.032 219 S CA 1.100 59.366 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 0.080 120.081 119.950 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 38.996 39.000 -0.036 0.000 1.330 220 F HN -0.099 nan 8.300 nan 0.000 0.495 221 I N 0.999 121.824 120.570 0.426 0.000 2.396 221 I HA 0.293 4.464 4.170 0.000 0.000 0.292 221 I C -0.097 176.227 176.117 0.346 0.000 0.999 221 I CA -0.172 61.312 61.300 0.307 0.000 1.310 221 I CB 1.191 39.331 38.000 0.234 0.000 1.404 221 I HN 0.544 nan 8.210 nan 0.000 0.496 222 S N 5.015 120.852 115.700 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 1.479 124.008 122.820 -0.485 0.000 2.469 223 A HA 0.922 5.243 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 -1.144 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 0.882 178.010 177.300 -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 0.000 0.000 0.268 225 T C 1.950 176.601 174.700 -0.082 0.000 1.036 225 T CA 1.978 64.011 62.100 -0.112 0.000 1.147 225 T CB -0.616 68.219 68.868 -0.054 0.000 0.862 225 T HN 0.361 nan 8.240 nan 0.000 0.446 226 S N 0.829 116.490 115.700 -0.065 0.000 2.359 226 S HA -0.146 4.325 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 59.844 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 1.634 117.292 115.700 -0.071 0.000 2.371 227 S HA 0.050 4.520 4.470 0.000 0.000 0.224 227 S C 1.806 176.341 174.600 -0.107 0.000 1.029 227 S CA 0.642 58.819 58.200 -0.039 0.000 0.978 227 S CB -0.534 62.677 63.200 0.018 0.000 0.833 227 S HN 0.406 nan 8.310 nan 0.000 0.466 228 L N 2.182 123.268 121.223 -0.228 0.000 2.013 228 L HA -0.178 4.162 4.340 0.000 0.000 0.212 228 L C 2.022 178.787 176.870 -0.175 0.000 1.073 228 L CA 1.883 56.590 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 -0.557 119.782 120.400 -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 1.064 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 1.098 122.307 121.223 -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 -1.702 118.851 120.570 -0.029 0.000 2.233 231 I HA -0.289 3.881 4.170 0.000 0.000 0.243 231 I C 2.267 178.338 176.117 -0.077 0.000 1.093 231 I CA 0.831 62.106 61.300 -0.042 0.000 1.380 231 I CB -0.208 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 -0.236 119.280 119.600 -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 56.849 55.300 -0.142 0.000 1.105 232 M CB -1.137 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 -0.293 119.506 119.800 -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 0.438 123.266 122.820 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 1.085 53.130 52.037 0.013 0.000 0.636 234 A CB -0.425 18.574 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 -0.277 41.829 42.059 0.078 0.000 1.036 235 L HN 0.563 nan 8.230 nan 0.000 0.459 236 G N 0.847 109.685 108.800 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 0.227 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 1.175 53.319 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 1.871 nan 8.150 nan 0.000 0.489 238 K N 0.983 121.519 120.400 0.227 0.000 2.371 238 K HA 0.580 4.901 4.320 0.000 0.000 0.251 238 K C -0.532 176.061 176.600 -0.012 0.000 0.934 238 K CA -0.430 55.933 56.287 0.128 0.000 0.798 238 K CB 1.066 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 -0.284 0.000 2.159 239 E HA 0.012 4.363 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 0.062 56.121 56.400 -0.568 0.000 0.915 239 E CB 0.430 29.738 29.700 -0.652 0.000 1.028 239 E HN 0.619 nan 8.360 nan 0.000 0.423 240 K N 4.045 124.366 120.400 -0.131 0.000 2.418 240 K HA 0.059 4.379 4.320 0.000 0.000 0.195 240 K C 0.564 177.120 176.600 -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 0.454 120.892 120.500 -0.103 0.000 2.643 241 R HA 0.247 4.587 4.340 0.000 0.000 0.269 241 R C -1.545 174.666 176.300 -0.148 0.000 1.037 241 R CA -0.969 55.077 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 4.895 126.003 121.223 -0.192 0.000 2.667 242 L HA -0.082 4.259 4.340 0.000 0.000 0.278 242 L C 0.089 176.756 176.870 -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 1.021 120.082 119.070 -0.014 0.000 3.642 243 H HA -0.194 4.362 4.556 0.000 0.000 0.185 243 H C 0.285 175.730 175.328 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 28.663 29.762 0.159 0.000 1.055 243 H HN 0.805 nan 8.280 nan 0.000 0.351 244 E N 0.707 120.986 120.200 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 55.978 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 2.332 122.716 120.300 0.140 0.000 2.387 245 Y HA 0.423 4.974 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 57.637 58.100 0.096 0.000 1.152 245 Y CB 1.838 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 -0.917 175.251 176.094 0.122 0.000 1.181 246 V CA -1.149 61.231 62.300 0.132 0.000 1.047 246 V CB 1.418 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 -1.947 118.020 119.914 0.087 0.000 3.141 247 V HA 0.807 4.927 4.120 0.000 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 1.528 33.397 31.823 0.076 0.000 1.071 247 V HN 1.348 nan 8.190 nan 0.000 0.441 248 S N 0.105 115.827 115.700 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 2.889 176.975 174.090 -0.008 0.000 1.332 249 c CA 1.072 57.399 56.329 -0.003 0.000 1.795 249 c CB -2.113 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 1.117 59.315 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 0.654 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 0.162 4.503 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 0.622 56.428 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 1.995 121.894 119.914 -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 2.059 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 -0.059 nan 4.420 nan 0.000 0.221 253 P C 1.433 178.721 177.300 -0.019 0.000 1.150 253 P CA 1.771 64.852 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 -4.373 110.176 114.554 -0.008 0.000 3.145 254 T HA 0.261 4.611 4.350 0.000 0.000 0.255 254 T C 0.572 175.283 174.700 0.019 0.000 1.039 254 T CA -0.255 61.847 62.100 0.005 0.000 0.928 254 T CB -0.589 68.284 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 4.718 4.340 0.000 0.000 0.269 255 L C -1.595 175.335 176.870 0.100 0.000 1.179 255 L CA -2.086 52.794 54.840 0.067 0.000 0.828 255 L CB 0.563 42.665 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 -1.193 176.235 177.300 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 -0.233 120.252 120.400 0.140 0.000 2.339 257 D HA 0.377 5.017 4.640 0.000 0.000 0.245 257 D C 0.075 176.415 176.300 0.066 0.000 1.115 257 D CA 0.182 54.281 54.000 0.165 0.000 0.917 257 D CB 0.348 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 0.778 121.369 120.570 0.035 0.000 2.465 258 I HA 0.240 4.410 4.170 0.000 0.000 0.291 258 I C -0.061 175.914 176.117 -0.238 0.000 1.014 258 I CA -0.500 60.694 61.300 -0.177 0.000 1.093 258 I CB 1.847 39.670 38.000 -0.296 0.000 1.267 258 I HN 0.042 nan 8.210 nan 0.000 0.431 259 S N 5.107 120.568 115.700 -0.398 0.000 2.500 259 S HA 0.671 5.141 4.470 0.000 0.000 0.301 259 S C -1.009 173.164 174.600 -0.711 0.000 1.092 259 S CA -0.422 57.565 58.200 -0.354 0.000 1.030 259 S CB 0.874 63.987 63.200 -0.144 0.000 1.031 259 S HN 0.277 nan 8.310 nan 0.000 0.483 260 F N 3.468 123.460 119.950 0.069 0.000 2.402 260 F HA 0.399 4.926 4.527 0.000 0.000 0.355 260 F C 0.683 176.499 175.800 0.028 0.000 1.123 260 F CA -1.015 56.975 58.000 -0.017 0.000 1.021 260 F CB 0.910 39.883 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 0.000 0.000 0.246 261 N C -1.410 174.168 175.510 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 2.077 123.423 121.223 0.205 0.000 2.325 262 L HA 0.408 4.748 4.340 0.000 0.000 0.281 262 L C 1.213 178.283 176.870 0.334 0.000 1.004 262 L CA -1.022 53.901 54.840 0.139 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 0.218 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 46.034 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 0.710 175.640 174.900 0.049 0.000 1.013 264 G CA 1.486 46.649 45.100 0.104 0.000 0.622 264 G HN 1.094 nan 8.290 nan 0.000 0.535 265 R N 0.845 121.382 120.500 0.062 0.000 2.573 265 R HA 0.713 5.053 4.340 0.000 0.000 0.272 265 R C 0.411 176.697 176.300 -0.022 0.000 1.009 265 R CA 0.306 56.328 56.100 -0.130 0.000 1.059 265 R CB 1.014 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 2.617 125.354 122.820 -0.139 0.000 2.274 266 A HA 0.366 4.686 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 -0.271 51.732 52.037 -0.056 0.000 0.853 266 A CB 0.287 19.251 19.000 -0.061 0.000 1.146 266 A HN 0.682 nan 8.150 nan 0.000 0.518 267 Y N 1.742 122.053 120.300 0.018 0.000 2.417 267 Y HA 0.388 4.938 4.550 0.000 0.000 0.336 267 Y C 0.634 176.704 175.900 0.283 0.000 0.961 267 Y CA -0.003 58.121 58.100 0.040 0.000 1.215 267 Y CB 1.658 40.080 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 -0.412 174.485 174.700 0.329 0.000 0.987 268 T CA -0.634 61.635 62.100 0.282 0.000 0.993 268 T CB 0.557 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 0.000 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 1.812 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 0.243 116.048 115.700 0.174 0.000 2.693 270 S HA 0.184 4.655 4.470 0.000 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 0.343 115.858 115.700 -0.308 0.000 2.420 271 S HA -0.181 4.290 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 1.634 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 -1.407 112.980 114.554 -0.278 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 -0.261 68.544 68.868 -0.105 0.000 0.909 272 T HN 0.307 nan 8.240 nan 0.000 0.501 273 D N 1.109 121.444 120.400 -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 -0.159 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 -0.385 119.937 120.300 0.037 0.000 2.457 274 Y HA 0.421 4.972 4.550 0.000 0.000 0.263 274 Y C 0.225 176.107 175.900 -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 3.378 123.196 119.914 -0.159 0.000 2.435 275 V HA 0.274 4.394 4.120 0.000 0.000 0.290 275 V C -0.120 175.932 176.094 -0.070 0.000 1.030 275 V CA -1.182 61.054 62.300 -0.107 0.000 0.881 275 V CB 1.795 33.509 31.823 -0.182 0.000 0.983 275 V HN 0.205 nan 8.190 nan 0.000 0.445 276 L N 5.049 126.246 121.223 -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 0.443 55.273 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 4.092 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 1.482 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 -1.157 119.314 120.500 -0.048 0.000 1.191 278 R HA 0.210 4.550 4.340 0.000 0.000 0.167 278 R C 1.628 177.891 176.300 -0.062 0.000 0.564 278 R CA 2.577 58.633 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 -2.489 117.910 120.400 -0.002 0.000 2.154 279 D HA -0.334 4.307 4.640 0.000 0.000 0.165 279 D C 1.094 177.397 176.300 0.003 0.000 1.405 279 D CA 2.396 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 -2.417 117.985 120.400 0.004 0.000 8.501 280 K HA -0.001 4.319 4.320 0.000 0.000 0.332 280 K C -1.051 175.556 176.600 0.012 0.000 1.317 280 K CA 1.235 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 1.729 122.960 121.223 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 1.620 120.235 118.600 0.026 0.000 2.345 282 c HA 0.366 4.936 4.570 0.000 0.000 0.323 282 c C 0.694 174.807 174.090 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 44.002 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 4.521 4.350 0.000 0.000 0.298 283 T C 0.249 174.952 174.700 0.005 0.000 0.978 283 T CA 0.026 62.160 62.100 0.055 0.000 1.152 283 T CB 0.290 69.209 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 4.436 4.120 0.000 0.000 0.281 284 V C 0.976 176.904 176.094 -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 32.649 31.823 0.094 0.000 0.984 284 V HN 1.054 nan 8.190 nan 0.000 0.478 285 A N 6.831 129.395 122.820 -0.428 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 -1.144 0.000 1.159 285 A CB -0.778 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 0.103 121.103 121.223 -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 2.258 44.338 42.059 0.036 0.000 1.330 286 L HN 0.709 nan 8.230 nan 0.000 0.410 287 H N 0.515 119.703 119.070 0.198 0.000 2.960 287 H HA 0.901 5.458 4.556 0.000 0.000 0.323 287 H C -1.274 174.083 175.328 0.049 0.000 1.326 287 H CA -1.259 54.907 56.048 0.198 0.000 1.124 287 H CB 1.502 31.480 29.762 0.360 0.000 1.853 287 H HN 0.697 nan 8.280 nan 0.000 0.536 288 A N 1.466 124.214 122.820 -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 51.436 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 -0.361 0.000 2.215 289 M HA 0.290 4.770 4.480 0.000 0.000 0.251 289 M C -2.239 173.941 176.300 -0.199 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 5.808 126.116 120.400 -0.153 0.000 2.359 290 D HA 0.324 4.965 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 1.391 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 3.893 124.434 120.570 -0.047 0.000 2.342 291 I HA 0.207 4.377 4.170 0.000 0.000 0.291 291 I C -2.045 174.059 176.117 -0.021 0.000 1.010 291 I CA -2.300 58.988 61.300 -0.020 0.000 1.308 291 I CB 0.823 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 -0.834 62.246 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 -1.546 175.735 177.300 -0.032 0.000 1.223 293 P CA -0.791 62.296 63.100 -0.022 0.000 0.784 293 P CB -0.361 31.327 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 1.072 64.159 63.100 -0.022 0.000 0.773 294 P CB -0.153 31.531 31.700 -0.026 0.000 0.878 295 T N -1.022 113.524 114.554 -0.013 0.000 2.812 295 T HA 0.065 4.416 4.350 0.000 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 -0.618 68.256 68.868 0.010 0.000 0.870 295 T HN 0.201 nan 8.240 nan 0.000 0.445 296 G N 2.233 111.037 108.800 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 -2.721 172.186 174.900 0.012 0.000 1.210 296 G CA -1.391 43.716 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 -0.484 176.858 177.300 0.071 0.000 1.244 297 P CA -0.134 62.983 63.100 0.028 0.000 0.784 297 P CB 1.482 33.202 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 4.720 4.120 0.000 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 1.063 122.359 121.300 -0.007 0.000 2.415 299 W HA 0.833 5.493 4.660 0.000 0.000 0.355 299 W C -0.406 176.099 176.519 -0.023 0.000 1.161 299 W CA -0.613 56.723 57.345 -0.014 0.000 1.315 299 W CB 1.686 31.134 29.460 -0.020 0.000 1.261 299 W HN 0.586 nan 8.180 nan 0.000 0.636 300 V N 2.916 122.959 119.914 0.214 0.000 2.623 300 V HA 0.318 4.439 4.120 0.000 0.000 0.304 300 V C -0.531 175.608 176.094 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 4.786 125.986 121.223 -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 0.679 42.388 42.059 -0.584 0.000 1.244 301 L HN 0.860 nan 8.230 nan 0.000 0.435 302 G N 1.086 109.997 108.800 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 45.483 45.100 0.256 0.000 1.040 302 G HN 0.579 nan 8.290 nan 0.000 0.568 303 A N -1.136 121.904 122.820 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 2.803 55.084 52.037 0.407 0.000 0.645 303 A CB -1.239 17.986 19.000 0.375 0.000 0.813 303 A HN 0.555 nan 8.150 nan 0.000 0.454 304 T N -1.282 113.473 114.554 0.336 0.000 2.699 304 T HA -0.180 4.171 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 1.782 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 0.781 120.827 119.950 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 0.553 58.654 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 0.143 120.890 120.570 0.295 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 0.914 62.285 61.300 0.119 0.000 1.433 306 I CB -0.451 37.523 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 0.000 0.000 0.238 307 R C 2.309 178.559 176.300 -0.082 0.000 1.136 307 R CA 1.764 57.858 56.100 -0.009 0.000 0.959 307 R CB -0.176 30.148 30.300 0.040 0.000 0.856 307 R HN 0.238 nan 8.270 nan 0.000 0.437 308 K N -0.619 119.648 120.400 -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 0.857 56.818 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 0.706 120.558 119.950 -0.162 0.000 2.445 309 F HA 0.215 4.743 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 39.501 39.000 -0.198 0.000 1.198 309 F HN -0.102 nan 8.300 nan 0.000 0.436 310 Y N 2.842 123.283 120.300 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 -1.057 173.300 174.700 -0.572 0.000 0.990 311 T CA -0.847 61.069 62.100 -0.307 0.000 0.960 311 T CB 1.023 69.671 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 0.461 4.812 4.350 0.000 0.000 0.271 312 E C -1.337 174.634 176.600 -1.047 0.000 0.916 312 E CA -0.717 55.249 56.400 -0.722 0.000 0.774 312 E CB 0.782 30.031 29.700 -0.751 0.000 1.128 312 E HN 0.423 nan 8.360 nan 0.000 0.403 313 F N 2.982 122.339 119.950 -0.988 0.000 2.361 313 F HA 0.238 4.765 4.527 0.000 0.000 0.364 313 F C 0.160 175.460 175.800 -0.833 0.000 1.117 313 F CA -0.858 56.343 58.000 -1.332 0.000 1.071 313 F CB 1.225 38.708 39.000 -2.529 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 -0.296 53.748 54.000 0.073 0.000 0.839 314 D CB 0.972 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 2.012 122.756 120.500 0.407 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 -0.554 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 0.950 120.110 119.070 0.150 0.000 2.276 316 H HA 0.007 4.563 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 2.212 58.306 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 -0.001 118.706 118.700 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 1.670 120.414 118.700 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 37.675 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 4.998 4.340 0.000 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 0.000 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 5.080 113.416 108.800 -0.773 0.000 2.420 321 G HA2 0.732 4.693 3.960 0.000 0.000 0.331 321 G HA3 0.732 4.693 3.960 0.000 0.000 0.331 321 G C -1.361 173.116 174.900 -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 0.599 120.549 119.950 -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 57.329 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 2.866 125.750 122.820 0.108 0.000 2.527 323 A HA 0.795 5.116 4.320 0.000 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 1.314 19.665 19.000 -1.082 0.000 1.313 323 A HN 0.749 nan 8.150 nan 0.000 0.411 324 L N 1.450 122.762 121.223 0.149 0.000 2.410 324 L HA 0.430 4.771 4.340 0.000 0.000 0.273 324 L C 0.905 177.848 176.870 0.123 0.000 1.152 324 L CA -0.236 54.676 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 5.297 128.200 122.820 0.138 0.000 2.322 325 A HA 0.724 5.045 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 51.860 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