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 5cel_1_A DATA FIRST_RESID 2 DATA SEQUENCE SAcTLQSETH PPLTWQKcSS GGTcTQQTGS VVIDANWRWT HATNSSTNcY DATA SEQUENCE DGNTWSSTLc PDNETcAKNc cLDGAAYAST YGVTTSGNSL SIDFVTQSAQ DATA SEQUENCE KNVGARLYLM ASDTTYQEFT LLGNEFSFDV DVSQLPcGLN GALYFVSMDA DATA SEQUENCE DGGVSKYPTN TAGAKYGTGY cDSQcPRDLK FINGQANVEG WEPSSNNANT DATA SEQUENCE GIGGHGSccS QMDIWEANSI SEALTPHPcT TVGQEIcEGD GcGGTYSDNR DATA SEQUENCE YGGTcDPDGc DWNPYRLGNT SFYGPGSSFT LDTTKKLTVV TQFETSGAIN DATA SEQUENCE RYYVQNGVTF QQPNAELGSY SGNELNDDYc TAEEAEFGGS SFSDKGGLTQ DATA SEQUENCE FKKATSGGMV LVMSLWDDYY ANMLWLDSTY PTNETSSTPG AVRGScSTSS DATA SEQUENCE GVPAQVESQS PNAKVTFSNI KFGPIGSTGN PSG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.374 174.600 -0.376 0.000 1.055 2 S CA 0.000 58.040 58.200 -0.267 0.000 1.107 2 S CB 0.000 63.075 63.200 -0.209 0.000 0.593 3 A N -0.209 122.383 122.820 -0.380 0.000 2.350 3 A HA 0.844 5.164 4.320 0.000 0.000 0.324 3 A C -0.255 177.080 177.584 -0.414 0.000 1.118 3 A CA -0.677 51.001 52.037 -0.598 0.000 0.783 3 A CB 0.870 19.400 19.000 -0.784 0.000 1.236 3 A HN 1.133 nan 8.150 nan 0.000 0.457 4 c N 0.123 118.474 118.600 -0.416 0.000 2.630 4 c HA 0.825 5.395 4.570 0.000 0.000 0.346 4 c C 1.190 175.239 174.090 -0.067 0.000 1.245 4 c CA 0.286 56.492 56.329 -0.205 0.000 1.804 4 c CB 1.945 44.326 42.510 -0.215 0.000 2.279 4 c HN 0.944 nan 8.230 nan 0.000 0.498 5 T N -1.182 113.386 114.554 0.025 0.000 3.442 5 T HA 0.240 4.591 4.350 0.000 0.000 0.295 5 T C 0.775 175.540 174.700 0.108 0.000 1.007 5 T CA -0.142 62.011 62.100 0.088 0.000 0.962 5 T CB -0.442 68.472 68.868 0.077 0.000 1.187 5 T HN 0.513 nan 8.240 nan 0.000 0.490 6 L N -0.076 121.221 121.223 0.124 0.000 2.201 6 L HA 0.109 4.450 4.340 0.000 0.000 0.212 6 L C 1.143 178.122 176.870 0.182 0.000 1.105 6 L CA 1.003 55.929 54.840 0.143 0.000 0.775 6 L CB -0.112 42.037 42.059 0.149 0.000 0.913 6 L HN 0.382 nan 8.230 nan 0.000 0.440 7 Q N 0.444 120.373 119.800 0.214 0.000 2.321 7 Q HA 0.251 4.591 4.340 0.000 0.000 0.270 7 Q C -0.407 175.705 176.000 0.186 0.000 1.032 7 Q CA -0.728 55.198 55.803 0.204 0.000 0.784 7 Q CB 1.710 30.603 28.738 0.258 0.000 1.264 7 Q HN 0.177 nan 8.270 nan 0.000 0.448 8 S N 2.519 118.303 115.700 0.141 0.000 2.572 8 S HA 0.289 4.760 4.470 0.000 0.000 0.279 8 S C -0.005 174.666 174.600 0.117 0.000 1.341 8 S CA -0.559 57.711 58.200 0.115 0.000 1.043 8 S CB 0.864 64.110 63.200 0.076 0.000 0.887 8 S HN 0.660 nan 8.310 nan 0.000 0.516 9 E N 1.423 121.659 120.200 0.061 0.000 2.063 9 E HA 0.370 4.721 4.350 0.000 0.000 0.265 9 E C -1.222 175.256 176.600 -0.204 0.000 0.919 9 E CA -0.332 56.043 56.400 -0.041 0.000 0.756 9 E CB 0.640 30.224 29.700 -0.192 0.000 1.120 9 E HN 0.642 nan 8.360 nan 0.000 0.414 10 T N 4.849 119.337 114.554 -0.109 0.000 2.842 10 T HA 0.260 4.610 4.350 0.000 0.000 0.308 10 T C -0.765 173.782 174.700 -0.255 0.000 1.041 10 T CA -0.615 61.378 62.100 -0.179 0.000 0.964 10 T CB 0.044 68.883 68.868 -0.048 0.000 0.972 10 T HN 0.459 nan 8.240 nan 0.000 0.460 11 H N 3.249 122.207 119.070 -0.186 0.000 2.848 11 H HA 0.225 4.781 4.556 0.000 0.000 0.317 11 H C -2.265 172.855 175.328 -0.347 0.000 1.046 11 H CA -1.657 54.166 56.048 -0.375 0.000 1.470 11 H CB 0.179 29.817 29.762 -0.207 0.000 1.483 11 H HN 0.270 nan 8.280 nan 0.000 0.548 12 P HA 0.022 nan 4.420 nan 0.000 0.267 12 P C -2.441 174.808 177.300 -0.085 0.000 1.209 12 P CA -1.053 61.928 63.100 -0.199 0.000 0.763 12 P CB 0.493 32.061 31.700 -0.220 0.000 0.816 13 P HA 0.196 nan 4.420 nan 0.000 0.269 13 P C -0.995 176.327 177.300 0.036 0.000 1.215 13 P CA 0.139 63.247 63.100 0.013 0.000 0.780 13 P CB 0.428 32.140 31.700 0.020 0.000 0.898 14 L N 2.039 123.307 121.223 0.076 0.000 2.580 14 L HA 0.408 4.748 4.340 0.000 0.000 0.266 14 L C -0.519 176.467 176.870 0.195 0.000 0.955 14 L CA -0.117 54.794 54.840 0.118 0.000 0.886 14 L CB 1.367 43.491 42.059 0.110 0.000 1.263 14 L HN 0.436 nan 8.230 nan 0.000 0.406 15 T N 1.373 116.028 114.554 0.169 0.000 2.922 15 T HA 0.787 5.137 4.350 0.000 0.000 0.285 15 T C -0.569 174.307 174.700 0.294 0.000 1.005 15 T CA -0.511 61.685 62.100 0.161 0.000 1.061 15 T CB 1.204 70.106 68.868 0.056 0.000 1.007 15 T HN 0.690 nan 8.240 nan 0.000 0.502 16 W N -0.024 121.323 121.300 0.078 0.000 3.075 16 W HA 0.513 5.173 4.660 0.000 0.000 0.334 16 W C -1.352 175.226 176.519 0.098 0.000 1.243 16 W CA -1.135 56.269 57.345 0.099 0.000 1.170 16 W CB 0.982 30.534 29.460 0.154 0.000 1.452 16 W HN 0.454 nan 8.180 nan 0.000 0.572 17 Q N 2.015 121.985 119.800 0.285 0.000 2.271 17 Q HA 0.288 4.628 4.340 0.000 0.000 0.258 17 Q C -0.877 175.260 176.000 0.229 0.000 0.936 17 Q CA -0.780 55.082 55.803 0.099 0.000 0.909 17 Q CB 2.814 31.612 28.738 0.101 0.000 1.253 17 Q HN 0.358 nan 8.270 nan 0.000 0.440 18 K N 1.843 122.247 120.400 0.008 0.000 2.293 18 K HA 0.374 4.694 4.320 0.000 0.000 0.267 18 K C -1.289 175.373 176.600 0.103 0.000 1.010 18 K CA -0.218 56.172 56.287 0.171 0.000 0.875 18 K CB 0.496 32.996 32.500 -0.000 0.000 1.106 18 K HN 0.604 nan 8.250 nan 0.000 0.450 19 c N 2.657 121.332 118.600 0.125 0.000 2.399 19 c HA 0.789 5.359 4.570 0.000 0.000 0.348 19 c C -0.132 173.973 174.090 0.026 0.000 1.183 19 c CA -0.717 55.643 56.329 0.051 0.000 2.023 19 c CB 1.088 43.621 42.510 0.038 0.000 2.361 19 c HN 0.953 nan 8.230 nan 0.000 0.521 20 S N 0.105 115.813 115.700 0.012 0.000 2.600 20 S HA 0.432 4.902 4.470 0.000 0.000 0.300 20 S C 0.638 175.237 174.600 -0.002 0.000 1.087 20 S CA 0.056 58.258 58.200 0.005 0.000 0.965 20 S CB 1.461 64.666 63.200 0.008 0.000 1.089 20 S HN 0.952 nan 8.310 nan 0.000 0.496 21 S N 0.817 116.515 115.700 -0.004 0.000 2.442 21 S HA -0.006 4.464 4.470 0.000 0.000 0.236 21 S C 1.727 176.326 174.600 -0.001 0.000 1.007 21 S CA 0.878 59.075 58.200 -0.004 0.000 0.965 21 S CB -1.215 61.984 63.200 -0.003 0.000 0.773 21 S HN 1.163 nan 8.310 nan 0.000 0.504 22 G N 0.616 109.416 108.800 0.000 0.000 2.776 22 G HA2 0.381 4.341 3.960 0.000 0.000 0.209 22 G HA3 0.381 4.341 3.960 0.000 0.000 0.209 22 G C 1.058 175.958 174.900 0.000 0.000 1.145 22 G CA 0.100 45.200 45.100 0.000 0.000 0.791 22 G HN 1.412 nan 8.290 nan 0.000 0.530 23 G N -1.048 107.752 108.800 0.001 0.000 2.159 23 G HA2 -0.118 3.842 3.960 0.000 0.000 0.227 23 G HA3 -0.118 3.842 3.960 0.000 0.000 0.227 23 G C 0.352 175.254 174.900 0.003 0.000 0.986 23 G CA 0.749 45.850 45.100 0.002 0.000 0.651 23 G HN 1.382 nan 8.290 nan 0.000 0.523 24 T N -2.387 112.169 114.554 0.003 0.000 2.924 24 T HA 0.711 5.061 4.350 0.000 0.000 0.291 24 T C -0.232 174.470 174.700 0.005 0.000 1.045 24 T CA -0.318 61.783 62.100 0.002 0.000 1.015 24 T CB 2.831 71.698 68.868 -0.002 0.000 1.103 24 T HN 0.747 nan 8.240 nan 0.000 0.496 25 c N 2.041 120.643 118.600 0.003 0.000 2.626 25 c HA 0.908 5.479 4.570 0.000 0.000 0.310 25 c C 0.338 174.419 174.090 -0.015 0.000 1.191 25 c CA -0.693 55.638 56.329 0.005 0.000 1.517 25 c CB 1.295 43.816 42.510 0.019 0.000 2.102 25 c HN 1.198 nan 8.230 nan 0.000 0.479 26 T N -0.099 114.432 114.554 -0.037 0.000 2.863 26 T HA 0.489 4.839 4.350 0.000 0.000 0.285 26 T C -0.809 173.814 174.700 -0.127 0.000 1.009 26 T CA -0.481 61.578 62.100 -0.068 0.000 0.989 26 T CB 1.445 70.271 68.868 -0.071 0.000 1.004 26 T HN 0.789 nan 8.240 nan 0.000 0.455 27 Q N 1.666 121.392 119.800 -0.124 0.000 2.364 27 Q HA 0.204 4.544 4.340 0.000 0.000 0.267 27 Q C -0.688 175.136 176.000 -0.293 0.000 0.999 27 Q CA -0.194 55.503 55.803 -0.177 0.000 0.886 27 Q CB 0.484 29.160 28.738 -0.104 0.000 1.243 27 Q HN 0.563 nan 8.270 nan 0.000 0.415 28 Q N 2.216 121.718 119.800 -0.498 0.000 2.365 28 Q HA 0.415 4.756 4.340 0.000 0.000 0.269 28 Q C -1.205 174.544 176.000 -0.419 0.000 1.061 28 Q CA -0.483 54.921 55.803 -0.665 0.000 0.816 28 Q CB 2.381 30.160 28.738 -1.599 0.000 1.325 28 Q HN 0.599 nan 8.270 nan 0.000 0.446 29 T N 1.278 115.716 114.554 -0.193 0.000 2.791 29 T HA 0.706 5.057 4.350 0.000 0.000 0.288 29 T C -0.072 174.674 174.700 0.077 0.000 0.999 29 T CA -0.456 61.626 62.100 -0.030 0.000 0.952 29 T CB 1.289 70.143 68.868 -0.022 0.000 0.938 29 T HN 0.693 nan 8.240 nan 0.000 0.444 30 G N 1.743 110.654 108.800 0.186 0.000 3.257 30 G HA2 0.866 4.826 3.960 0.000 0.000 0.205 30 G HA3 0.866 4.826 3.960 0.000 0.000 0.205 30 G C -0.772 174.199 174.900 0.119 0.000 1.234 30 G CA -0.529 44.690 45.100 0.198 0.000 0.918 30 G HN 0.958 nan 8.290 nan 0.000 0.602 31 S N -2.396 113.349 115.700 0.076 0.000 2.636 31 S HA 0.673 5.143 4.470 0.000 0.000 0.268 31 S C -1.106 173.468 174.600 -0.043 0.000 1.159 31 S CA -0.103 58.105 58.200 0.014 0.000 0.815 31 S CB 1.147 64.354 63.200 0.011 0.000 1.130 31 S HN 1.862 nan 8.310 nan 0.000 0.471 32 V N -1.323 118.534 119.914 -0.095 0.000 2.769 32 V HA 0.986 5.106 4.120 0.000 0.000 0.312 32 V C -0.463 175.538 176.094 -0.154 0.000 1.061 32 V CA -0.777 61.451 62.300 -0.120 0.000 0.931 32 V CB 1.204 32.965 31.823 -0.104 0.000 1.010 32 V HN 1.207 nan 8.190 nan 0.000 0.433 33 V N 5.269 125.130 119.914 -0.090 0.000 2.656 33 V HA 0.609 4.729 4.120 0.000 0.000 0.307 33 V C -0.344 175.767 176.094 0.028 0.000 1.051 33 V CA -0.764 61.569 62.300 0.056 0.000 0.893 33 V CB 1.767 33.551 31.823 -0.064 0.000 0.999 33 V HN 1.032 nan 8.190 nan 0.000 0.426 34 I N 5.147 125.771 120.570 0.091 0.000 2.519 34 I HA 0.286 4.456 4.170 0.000 0.000 0.287 34 I C 0.601 176.597 176.117 -0.201 0.000 1.047 34 I CA -0.129 61.001 61.300 -0.283 0.000 1.381 34 I CB 0.841 38.501 38.000 -0.566 0.000 1.417 34 I HN 0.807 nan 8.210 nan 0.000 0.540 35 D N 5.382 125.559 120.400 -0.372 0.000 2.449 35 D HA -0.043 4.598 4.640 0.000 0.000 0.236 35 D C 0.908 177.325 176.300 0.194 0.000 1.149 35 D CA 0.520 54.521 54.000 0.001 0.000 0.878 35 D CB 1.571 42.298 40.800 -0.122 0.000 1.198 35 D HN 0.746 nan 8.370 nan 0.000 0.446 36 A N 4.456 127.446 122.820 0.283 0.000 1.948 36 A HA -0.273 4.047 4.320 0.000 0.000 0.220 36 A C 1.922 179.680 177.584 0.291 0.000 1.177 36 A CA 1.617 53.820 52.037 0.276 0.000 0.636 36 A CB -0.496 18.665 19.000 0.267 0.000 0.815 36 A HN 0.722 nan 8.150 nan 0.000 0.449 37 N N -0.981 117.918 118.700 0.331 0.000 2.205 37 N HA -0.154 4.586 4.740 0.000 0.000 0.186 37 N C 1.348 176.960 175.510 0.170 0.000 1.015 37 N CA 1.210 54.376 53.050 0.194 0.000 0.862 37 N CB -0.262 38.286 38.487 0.101 0.000 0.986 37 N HN 0.757 nan 8.380 nan 0.000 0.429 38 W N 1.111 122.424 121.300 0.022 0.000 2.800 38 W HA 0.083 4.743 4.660 0.000 0.000 0.249 38 W C 0.432 177.049 176.519 0.164 0.000 1.294 38 W CA -0.237 57.150 57.345 0.070 0.000 1.402 38 W CB 0.145 29.552 29.460 -0.089 0.000 1.126 38 W HN 0.008 nan 8.180 nan 0.000 0.652 39 R N -0.400 120.305 120.500 0.342 0.000 2.583 39 R HA 0.072 4.412 4.340 0.000 0.000 0.268 39 R C -0.384 176.151 176.300 0.390 0.000 1.101 39 R CA -0.793 55.518 56.100 0.351 0.000 1.180 39 R CB 0.400 30.869 30.300 0.283 0.000 1.128 39 R HN -0.233 nan 8.270 nan 0.000 0.568 40 W N 1.733 123.157 121.300 0.207 0.000 2.311 40 W HA 0.145 4.805 4.660 0.000 0.000 0.310 40 W C -0.962 175.681 176.519 0.207 0.000 1.274 40 W CA -0.247 57.212 57.345 0.191 0.000 1.215 40 W CB 0.709 30.280 29.460 0.186 0.000 1.227 40 W HN 0.308 nan 8.180 nan 0.000 0.523 41 T N 7.576 122.305 114.554 0.291 0.000 2.788 41 T HA 0.339 4.689 4.350 0.000 0.000 0.296 41 T C -0.732 173.960 174.700 -0.013 0.000 1.009 41 T CA -0.207 61.932 62.100 0.064 0.000 0.949 41 T CB 0.454 69.450 68.868 0.214 0.000 0.946 41 T HN 0.492 nan 8.240 nan 0.000 0.453 42 H N 0.680 119.527 119.070 -0.372 0.000 2.908 42 H HA 0.833 5.390 4.556 0.000 0.000 0.350 42 H C -0.244 174.970 175.328 -0.189 0.000 1.217 42 H CA -1.350 54.511 56.048 -0.312 0.000 1.168 42 H CB 0.689 30.029 29.762 -0.702 0.000 1.891 42 H HN 0.604 nan 8.280 nan 0.000 0.566 43 A N 0.529 123.352 122.820 0.004 0.000 2.498 43 A HA 0.172 4.492 4.320 0.000 0.000 0.239 43 A C 1.576 179.098 177.584 -0.103 0.000 1.068 43 A CA 0.171 52.190 52.037 -0.029 0.000 0.766 43 A CB -0.396 18.632 19.000 0.046 0.000 1.003 43 A HN 0.982 nan 8.150 nan 0.000 0.497 44 T N -0.107 114.361 114.554 -0.143 0.000 2.833 44 T HA -0.190 4.161 4.350 0.000 0.000 0.269 44 T C 0.981 175.650 174.700 -0.051 0.000 1.054 44 T CA 1.544 63.551 62.100 -0.154 0.000 1.135 44 T CB -0.440 68.350 68.868 -0.130 0.000 0.869 44 T HN 0.812 nan 8.240 nan 0.000 0.466 45 N N 1.574 120.267 118.700 -0.011 0.000 2.270 45 N HA 0.141 4.881 4.740 0.000 0.000 0.198 45 N C 0.315 175.849 175.510 0.039 0.000 1.117 45 N CA 0.242 53.299 53.050 0.012 0.000 0.845 45 N CB 0.285 38.775 38.487 0.004 0.000 0.980 45 N HN 0.699 nan 8.380 nan 0.000 0.486 46 S N -2.128 113.616 115.700 0.073 0.000 2.757 46 S HA 0.420 4.891 4.470 0.000 0.000 0.285 46 S C -0.291 174.368 174.600 0.098 0.000 1.196 46 S CA -0.656 57.591 58.200 0.078 0.000 0.856 46 S CB 0.690 63.932 63.200 0.071 0.000 1.212 46 S HN -0.111 nan 8.310 nan 0.000 0.516 47 S N 0.711 116.466 115.700 0.092 0.000 2.577 47 S HA 0.270 4.740 4.470 0.000 0.000 0.219 47 S C 0.033 174.808 174.600 0.291 0.000 0.962 47 S CA -0.175 58.112 58.200 0.145 0.000 0.921 47 S CB -0.211 63.130 63.200 0.235 0.000 0.789 47 S HN 0.726 nan 8.310 nan 0.000 0.497 48 T N 4.229 118.905 114.554 0.203 0.000 2.799 48 T HA 0.154 4.504 4.350 0.000 0.000 0.296 48 T C 0.275 175.130 174.700 0.258 0.000 0.947 48 T CA -0.321 61.900 62.100 0.202 0.000 1.141 48 T CB 0.027 68.971 68.868 0.126 0.000 0.891 48 T HN 0.213 nan 8.240 nan 0.000 0.533 49 N N 1.547 120.436 118.700 0.316 0.000 2.454 49 N HA 0.054 4.794 4.740 0.000 0.000 0.254 49 N C 0.758 176.396 175.510 0.213 0.000 1.228 49 N CA -0.247 53.006 53.050 0.338 0.000 0.900 49 N CB 0.360 39.024 38.487 0.296 0.000 1.089 49 N HN 0.621 nan 8.380 nan 0.000 0.449 50 c N 0.736 119.469 118.600 0.222 0.000 2.674 50 c HA 0.180 4.750 4.570 0.000 0.000 0.276 50 c C 0.126 174.374 174.090 0.263 0.000 1.300 50 c CA -0.046 56.434 56.329 0.250 0.000 1.732 50 c CB -1.159 41.536 42.510 0.308 0.000 2.076 50 c HN 0.708 nan 8.230 nan 0.000 0.548 51 Y N 0.697 120.964 120.300 -0.055 0.000 2.433 51 Y HA 0.580 5.130 4.550 0.000 0.000 0.337 51 Y C -1.498 174.302 175.900 -0.167 0.000 1.026 51 Y CA -0.649 57.237 58.100 -0.357 0.000 1.037 51 Y CB 0.864 38.826 38.460 -0.831 0.000 1.245 51 Y HN 0.021 nan 8.280 nan 0.000 0.443 52 D N 3.639 123.706 120.400 -0.556 0.000 2.964 52 D HA 0.526 5.166 4.640 0.000 0.000 0.234 52 D C 0.453 176.451 176.300 -0.504 0.000 1.223 52 D CA 1.086 54.881 54.000 -0.341 0.000 0.889 52 D CB 1.942 42.653 40.800 -0.149 0.000 1.609 52 D HN 0.991 nan 8.370 nan 0.000 0.523 53 G N 4.157 112.755 108.800 -0.338 0.000 2.574 53 G HA2 -0.324 3.636 3.960 0.000 0.000 0.301 53 G HA3 -0.324 3.636 3.960 0.000 0.000 0.301 53 G C 0.386 175.054 174.900 -0.387 0.000 1.166 53 G CA 0.747 45.688 45.100 -0.266 0.000 0.971 53 G HN 0.841 nan 8.290 nan 0.000 0.542 54 N N 0.941 119.437 118.700 -0.340 0.000 2.365 54 N HA 0.414 5.154 4.740 0.000 0.000 0.257 54 N C 0.059 175.498 175.510 -0.119 0.000 1.287 54 N CA 0.981 53.936 53.050 -0.159 0.000 0.882 54 N CB 0.416 38.956 38.487 0.088 0.000 1.250 54 N HN 1.151 nan 8.380 nan 0.000 0.507 55 T N -4.050 110.165 114.554 -0.565 0.000 2.909 55 T HA 0.564 4.915 4.350 0.000 0.000 0.299 55 T C -0.917 173.481 174.700 -0.504 0.000 1.073 55 T CA -0.780 61.140 62.100 -0.301 0.000 0.999 55 T CB 1.114 69.944 68.868 -0.065 0.000 1.098 55 T HN 0.161 nan 8.240 nan 0.000 0.477 56 W N 0.988 122.143 121.300 -0.241 0.000 2.283 56 W HA 0.580 5.240 4.660 0.000 0.000 0.341 56 W C 1.022 177.481 176.519 -0.100 0.000 1.206 56 W CA -0.527 56.723 57.345 -0.159 0.000 1.294 56 W CB 1.055 30.393 29.460 -0.202 0.000 1.154 56 W HN 0.730 nan 8.180 nan 0.000 0.613 57 S N 1.199 117.038 115.700 0.233 0.000 2.465 57 S HA 0.015 4.485 4.470 0.000 0.000 0.280 57 S C 1.309 175.972 174.600 0.106 0.000 1.232 57 S CA 0.066 58.343 58.200 0.129 0.000 1.066 57 S CB 0.283 63.558 63.200 0.126 0.000 0.929 57 S HN 0.523 nan 8.310 nan 0.000 0.494 58 S N 3.457 119.198 115.700 0.069 0.000 2.474 58 S HA -0.120 4.351 4.470 0.000 0.000 0.235 58 S C 1.728 176.341 174.600 0.021 0.000 0.997 58 S CA 1.247 59.470 58.200 0.039 0.000 0.949 58 S CB -0.828 62.392 63.200 0.033 0.000 0.766 58 S HN 0.903 nan 8.310 nan 0.000 0.517 59 T N 0.371 114.943 114.554 0.030 0.000 2.953 59 T HA 0.273 4.623 4.350 0.000 0.000 0.247 59 T C 1.793 176.504 174.700 0.019 0.000 1.029 59 T CA 0.295 62.407 62.100 0.020 0.000 1.144 59 T CB -0.703 68.179 68.868 0.024 0.000 0.870 59 T HN 0.323 nan 8.240 nan 0.000 0.446 60 L N 0.287 121.533 121.223 0.038 0.000 2.217 60 L HA 0.202 4.542 4.340 0.000 0.000 0.211 60 L C 0.789 177.672 176.870 0.021 0.000 1.107 60 L CA 0.349 55.213 54.840 0.041 0.000 0.783 60 L CB -0.011 42.093 42.059 0.075 0.000 0.919 60 L HN 0.395 nan 8.230 nan 0.000 0.442 61 c N 0.264 118.869 118.600 0.009 0.000 3.273 61 c HA 0.258 4.829 4.570 0.000 0.000 0.227 61 c C -0.939 173.077 174.090 -0.125 0.000 1.409 61 c CA -0.910 55.368 56.329 -0.085 0.000 1.516 61 c CB 0.087 42.523 42.510 -0.123 0.000 1.853 61 c HN 0.217 nan 8.230 nan 0.000 0.472 62 P HA -0.039 nan 4.420 nan 0.000 0.225 62 P C -0.109 177.123 177.300 -0.114 0.000 1.156 62 P CA 1.456 64.508 63.100 -0.079 0.000 0.787 62 P CB 0.348 32.019 31.700 -0.048 0.000 0.802 63 D N -3.658 116.653 120.400 -0.149 0.000 2.622 63 D HA 0.161 4.801 4.640 0.000 0.000 0.255 63 D C 0.591 176.760 176.300 -0.219 0.000 1.246 63 D CA -0.829 53.071 54.000 -0.167 0.000 0.795 63 D CB -0.121 40.617 40.800 -0.103 0.000 1.369 63 D HN -0.435 nan 8.370 nan 0.000 0.425 64 N N 0.262 118.824 118.700 -0.229 0.000 2.137 64 N HA -0.158 4.582 4.740 0.000 0.000 0.190 64 N C 1.025 176.453 175.510 -0.137 0.000 1.017 64 N CA 1.373 54.279 53.050 -0.241 0.000 0.859 64 N CB -0.156 38.218 38.487 -0.188 0.000 1.002 64 N HN 0.575 nan 8.380 nan 0.000 0.428 65 E N -0.242 119.907 120.200 -0.084 0.000 2.051 65 E HA -0.031 4.319 4.350 0.000 0.000 0.189 65 E C 1.713 178.290 176.600 -0.037 0.000 0.979 65 E CA 1.195 57.571 56.400 -0.040 0.000 0.803 65 E CB -0.177 29.508 29.700 -0.025 0.000 0.761 65 E HN 0.292 nan 8.360 nan 0.000 0.451 66 T N 0.989 115.512 114.554 -0.053 0.000 2.788 66 T HA -0.202 4.148 4.350 0.000 0.000 0.268 66 T C 2.068 176.746 174.700 -0.038 0.000 1.044 66 T CA 1.030 63.104 62.100 -0.042 0.000 1.139 66 T CB -0.503 68.336 68.868 -0.047 0.000 0.867 66 T HN 0.288 nan 8.240 nan 0.000 0.454 67 c N 1.642 120.199 118.600 -0.072 0.000 2.432 67 c HA 0.095 4.665 4.570 0.000 0.000 0.277 67 c C 3.153 177.285 174.090 0.071 0.000 1.249 67 c CA 0.771 57.068 56.329 -0.054 0.000 1.725 67 c CB -1.444 40.913 42.510 -0.254 0.000 2.028 67 c HN 0.605 nan 8.230 nan 0.000 0.477 68 A N 0.227 123.102 122.820 0.092 0.000 1.933 68 A HA -0.186 4.135 4.320 0.000 0.000 0.218 68 A C 2.100 179.696 177.584 0.021 0.000 1.175 68 A CA 2.299 54.424 52.037 0.146 0.000 0.628 68 A CB -0.641 18.430 19.000 0.119 0.000 0.814 68 A HN 0.666 nan 8.150 nan 0.000 0.444 69 K N 0.405 120.806 120.400 0.002 0.000 2.057 69 K HA -0.079 4.241 4.320 0.000 0.000 0.206 69 K C 1.381 177.962 176.600 -0.032 0.000 1.050 69 K CA 1.870 58.144 56.287 -0.021 0.000 0.935 69 K CB -0.267 32.222 32.500 -0.018 0.000 0.715 69 K HN 0.418 nan 8.250 nan 0.000 0.439 70 N N -0.635 118.055 118.700 -0.016 0.000 2.446 70 N HA 0.010 4.750 4.740 0.000 0.000 0.179 70 N C -0.300 175.187 175.510 -0.039 0.000 1.054 70 N CA 0.473 53.511 53.050 -0.020 0.000 0.905 70 N CB -0.064 38.425 38.487 0.002 0.000 0.973 70 N HN 0.153 nan 8.380 nan 0.000 0.448 71 c N 0.510 119.094 118.600 -0.027 0.000 2.454 71 c HA 0.754 5.324 4.570 0.000 0.000 0.336 71 c C 0.634 174.586 174.090 -0.230 0.000 1.189 71 c CA -1.445 54.842 56.329 -0.070 0.000 1.877 71 c CB 0.853 43.451 42.510 0.148 0.000 2.348 71 c HN 0.524 nan 8.230 nan 0.000 0.508 72 c N 0.964 119.335 118.600 -0.382 0.000 2.994 72 c HA 0.843 5.413 4.570 0.000 0.000 0.304 72 c C -0.937 172.838 174.090 -0.525 0.000 1.273 72 c CA -0.924 55.109 56.329 -0.494 0.000 1.537 72 c CB -0.253 41.938 42.510 -0.532 0.000 2.001 72 c HN 0.865 nan 8.230 nan 0.000 0.471 73 L N 2.120 123.059 121.223 -0.474 0.000 2.325 73 L HA 0.542 4.882 4.340 0.000 0.000 0.279 73 L C 0.188 176.860 176.870 -0.330 0.000 1.054 73 L CA 0.242 54.898 54.840 -0.306 0.000 0.804 73 L CB 0.957 42.888 42.059 -0.213 0.000 1.200 73 L HN 0.755 nan 8.230 nan 0.000 0.436 74 D N 0.393 120.768 120.400 -0.043 0.000 2.449 74 D HA 0.380 5.020 4.640 0.000 0.000 0.250 74 D C -0.159 176.359 176.300 0.362 0.000 1.050 74 D CA -0.298 53.769 54.000 0.112 0.000 1.024 74 D CB 2.317 43.251 40.800 0.223 0.000 1.218 74 D HN 0.573 nan 8.370 nan 0.000 0.566 75 G N -0.764 108.280 108.800 0.407 0.000 2.667 75 G HA2 0.469 4.429 3.960 0.000 0.000 0.250 75 G HA3 0.469 4.429 3.960 0.000 0.000 0.250 75 G C -0.830 174.246 174.900 0.294 0.000 1.212 75 G CA -0.019 45.304 45.100 0.372 0.000 0.874 75 G HN 0.432 nan 8.290 nan 0.000 0.561 76 A N -0.658 122.280 122.820 0.196 0.000 2.371 76 A HA 0.747 5.067 4.320 0.000 0.000 0.311 76 A C 0.118 177.789 177.584 0.145 0.000 1.068 76 A CA -0.109 52.012 52.037 0.140 0.000 0.744 76 A CB 1.686 20.515 19.000 -0.286 0.000 1.239 76 A HN 1.817 nan 8.150 nan 0.000 0.435 77 A N 1.914 124.861 122.820 0.211 0.000 2.798 77 A HA 0.516 4.836 4.320 0.000 0.000 0.316 77 A C 0.342 178.070 177.584 0.240 0.000 1.506 77 A CA -0.408 51.746 52.037 0.194 0.000 1.162 77 A CB -0.823 18.240 19.000 0.105 0.000 1.138 77 A HN 0.814 nan 8.150 nan 0.000 0.532 78 Y N 1.904 122.353 120.300 0.248 0.000 2.069 78 Y HA -0.354 4.197 4.550 0.000 0.000 0.278 78 Y C 2.589 178.614 175.900 0.209 0.000 1.175 78 Y CA 2.784 61.036 58.100 0.253 0.000 1.134 78 Y CB -0.433 38.106 38.460 0.132 0.000 0.965 78 Y HN 0.656 nan 8.280 nan 0.000 0.498 79 A N -0.423 122.564 122.820 0.279 0.000 1.840 79 A HA -0.157 4.163 4.320 0.000 0.000 0.214 79 A C 2.449 180.097 177.584 0.106 0.000 1.198 79 A CA 1.954 54.095 52.037 0.174 0.000 0.608 79 A CB -1.285 17.795 19.000 0.134 0.000 0.839 79 A HN 0.467 nan 8.150 nan 0.000 0.443 80 S N -1.140 114.603 115.700 0.072 0.000 2.383 80 S HA -0.113 4.357 4.470 0.000 0.000 0.227 80 S C 1.720 176.284 174.600 -0.061 0.000 1.026 80 S CA 2.006 60.213 58.200 0.011 0.000 0.981 80 S CB -0.781 62.424 63.200 0.008 0.000 0.818 80 S HN 0.466 nan 8.310 nan 0.000 0.472 81 T N 0.037 114.513 114.554 -0.130 0.000 3.021 81 T HA 0.234 4.584 4.350 0.000 0.000 0.245 81 T C 0.739 175.119 174.700 -0.533 0.000 1.028 81 T CA 0.627 62.483 62.100 -0.408 0.000 1.139 81 T CB -0.229 68.234 68.868 -0.675 0.000 0.884 81 T HN 0.556 nan 8.240 nan 0.000 0.457 82 Y N 0.511 120.832 120.300 0.035 0.000 2.467 82 Y HA 0.452 5.002 4.550 0.000 0.000 0.250 82 Y C 1.746 177.698 175.900 0.087 0.000 1.155 82 Y CA -0.580 57.556 58.100 0.060 0.000 1.249 82 Y CB 0.043 38.495 38.460 -0.014 0.000 1.146 82 Y HN 0.264 nan 8.280 nan 0.000 0.524 83 G N 1.133 110.038 108.800 0.175 0.000 2.283 83 G HA2 -0.265 3.695 3.960 0.000 0.000 0.280 83 G HA3 -0.265 3.695 3.960 0.000 0.000 0.280 83 G C -0.341 174.668 174.900 0.182 0.000 1.029 83 G CA 0.423 45.616 45.100 0.155 0.000 0.840 83 G HN 0.162 nan 8.290 nan 0.000 0.505 84 V N 1.166 121.216 119.914 0.227 0.000 2.370 84 V HA 0.817 4.937 4.120 0.000 0.000 0.283 84 V C 0.595 176.808 176.094 0.198 0.000 1.023 84 V CA 0.302 62.736 62.300 0.223 0.000 0.857 84 V CB 1.594 33.596 31.823 0.299 0.000 0.985 84 V HN 0.854 nan 8.190 nan 0.000 0.443 85 T N 0.745 115.383 114.554 0.140 0.000 2.896 85 T HA 0.849 5.199 4.350 0.000 0.000 0.297 85 T C -0.432 174.317 174.700 0.082 0.000 1.108 85 T CA -0.568 61.595 62.100 0.104 0.000 1.004 85 T CB 2.240 71.163 68.868 0.092 0.000 1.159 85 T HN 0.760 nan 8.240 nan 0.000 0.499 86 T N -2.100 112.491 114.554 0.061 0.000 2.896 86 T HA 0.787 5.137 4.350 0.000 0.000 0.297 86 T C -0.766 173.966 174.700 0.053 0.000 1.108 86 T CA -0.886 61.248 62.100 0.057 0.000 1.004 86 T CB 1.823 70.715 68.868 0.040 0.000 1.159 86 T HN 1.031 nan 8.240 nan 0.000 0.499 87 S N 0.474 116.208 115.700 0.058 0.000 2.536 87 S HA 0.582 5.052 4.470 0.000 0.000 0.246 87 S C 0.764 175.398 174.600 0.056 0.000 1.077 87 S CA 0.645 58.876 58.200 0.051 0.000 1.091 87 S CB -0.020 63.210 63.200 0.049 0.000 1.148 87 S HN 2.214 nan 8.310 nan 0.000 0.447 88 G N 5.498 114.329 108.800 0.051 0.000 2.602 88 G HA2 -0.389 3.571 3.960 0.000 0.000 0.310 88 G HA3 -0.389 3.571 3.960 0.000 0.000 0.310 88 G C 0.430 175.376 174.900 0.077 0.000 1.183 88 G CA 0.895 46.028 45.100 0.055 0.000 0.979 88 G HN 1.415 nan 8.290 nan 0.000 0.545 89 N N 0.712 119.463 118.700 0.086 0.000 2.268 89 N HA 0.420 5.160 4.740 0.000 0.000 0.204 89 N C 0.408 175.993 175.510 0.126 0.000 1.124 89 N CA 1.112 54.232 53.050 0.117 0.000 0.838 89 N CB 0.841 39.398 38.487 0.117 0.000 0.994 89 N HN 0.665 nan 8.380 nan 0.000 0.489 90 S N 0.170 115.935 115.700 0.108 0.000 2.509 90 S HA 0.661 5.131 4.470 0.000 0.000 0.297 90 S C -1.302 173.368 174.600 0.117 0.000 1.118 90 S CA -0.844 57.426 58.200 0.116 0.000 1.074 90 S CB 0.540 63.794 63.200 0.091 0.000 1.038 90 S HN 0.309 nan 8.310 nan 0.000 0.498 91 L N 3.839 125.151 121.223 0.148 0.000 2.409 91 L HA 0.726 5.066 4.340 0.000 0.000 0.272 91 L C -0.987 175.977 176.870 0.157 0.000 0.980 91 L CA 0.113 55.042 54.840 0.149 0.000 0.826 91 L CB 1.967 44.129 42.059 0.170 0.000 1.268 91 L HN 0.571 nan 8.230 nan 0.000 0.407 92 S N 5.676 121.449 115.700 0.122 0.000 2.500 92 S HA 0.771 5.241 4.470 0.000 0.000 0.301 92 S C -0.663 174.011 174.600 0.123 0.000 1.092 92 S CA -0.411 57.850 58.200 0.102 0.000 1.030 92 S CB 1.357 64.603 63.200 0.077 0.000 1.031 92 S HN 0.538 nan 8.310 nan 0.000 0.483 93 I N 2.431 123.076 120.570 0.124 0.000 2.447 93 I HA 0.333 4.503 4.170 0.000 0.000 0.287 93 I C -0.895 175.317 176.117 0.158 0.000 1.023 93 I CA -0.782 60.611 61.300 0.156 0.000 1.083 93 I CB 1.797 39.910 38.000 0.188 0.000 1.245 93 I HN 0.402 nan 8.210 nan 0.000 0.434 94 D N 3.943 124.446 120.400 0.172 0.000 2.313 94 D HA 0.104 4.744 4.640 0.000 0.000 0.247 94 D C 0.534 176.999 176.300 0.276 0.000 1.094 94 D CA -0.243 53.868 54.000 0.185 0.000 0.925 94 D CB 1.547 42.434 40.800 0.145 0.000 1.188 94 D HN 0.326 nan 8.370 nan 0.000 0.430 95 F N 1.486 121.490 119.950 0.091 0.000 2.074 95 F HA -0.010 4.517 4.527 0.000 0.000 0.293 95 F C 0.462 176.335 175.800 0.122 0.000 1.116 95 F CA 0.784 58.848 58.000 0.106 0.000 1.212 95 F CB 0.148 39.188 39.000 0.065 0.000 0.998 95 F HN 0.050 nan 8.300 nan 0.000 0.471 96 V N 1.190 121.089 119.914 -0.025 0.000 2.487 96 V HA 0.370 4.490 4.120 0.000 0.000 0.298 96 V C -0.600 175.482 176.094 -0.020 0.000 1.028 96 V CA -0.592 61.621 62.300 -0.144 0.000 0.860 96 V CB 1.376 33.063 31.823 -0.227 0.000 0.991 96 V HN 0.145 nan 8.190 nan 0.000 0.427 97 T N 4.931 119.476 114.554 -0.015 0.000 2.812 97 T HA 0.444 4.794 4.350 0.000 0.000 0.282 97 T C -0.699 173.974 174.700 -0.045 0.000 0.990 97 T CA -0.595 61.499 62.100 -0.009 0.000 0.960 97 T CB 1.443 70.315 68.868 0.008 0.000 0.948 97 T HN 0.538 nan 8.240 nan 0.000 0.438 98 Q N 2.272 122.047 119.800 -0.042 0.000 2.307 98 Q HA 0.604 4.944 4.340 0.000 0.000 0.262 98 Q C 0.159 176.122 176.000 -0.061 0.000 0.961 98 Q CA -0.418 55.353 55.803 -0.054 0.000 0.882 98 Q CB 2.115 30.828 28.738 -0.042 0.000 1.264 98 Q HN 0.897 nan 8.270 nan 0.000 0.446 99 S N 0.808 116.459 115.700 -0.082 0.000 4.341 99 S HA 0.498 4.968 4.470 0.000 0.000 0.220 99 S C 1.127 175.674 174.600 -0.089 0.000 1.133 99 S CA 0.168 58.316 58.200 -0.087 0.000 1.679 99 S CB -0.167 62.962 63.200 -0.119 0.000 1.237 99 S HN 0.464 nan 8.310 nan 0.000 0.744 100 A N 0.705 123.460 122.820 -0.108 0.000 1.969 100 A HA 0.218 4.538 4.320 0.000 0.000 0.218 100 A C 0.846 178.367 177.584 -0.105 0.000 1.169 100 A CA 1.659 53.631 52.037 -0.108 0.000 0.635 100 A CB -0.862 18.056 19.000 -0.137 0.000 0.810 100 A HN 0.779 nan 8.150 nan 0.000 0.445 101 Q N -1.622 118.110 119.800 -0.114 0.000 2.605 101 Q HA 0.616 4.956 4.340 0.000 0.000 0.296 101 Q C -0.658 175.285 176.000 -0.094 0.000 1.056 101 Q CA -0.947 54.796 55.803 -0.100 0.000 0.778 101 Q CB 0.820 29.494 28.738 -0.106 0.000 1.497 101 Q HN 0.180 nan 8.270 nan 0.000 0.443 102 K N 0.675 121.028 120.400 -0.078 0.000 2.172 102 K HA 0.470 4.790 4.320 0.000 0.000 0.276 102 K C -1.113 175.449 176.600 -0.064 0.000 1.013 102 K CA -0.330 55.914 56.287 -0.071 0.000 0.913 102 K CB 0.639 33.102 32.500 -0.062 0.000 1.055 102 K HN 0.722 nan 8.250 nan 0.000 0.461 103 N N 2.281 120.950 118.700 -0.052 0.000 2.269 103 N HA 0.304 5.044 4.740 0.000 0.000 0.304 103 N C -1.924 173.607 175.510 0.035 0.000 1.072 103 N CA -0.718 52.340 53.050 0.013 0.000 0.802 103 N CB 1.928 40.432 38.487 0.027 0.000 1.348 103 N HN 0.204 nan 8.380 nan 0.000 0.484 104 V N 3.227 123.201 119.914 0.099 0.000 2.326 104 V HA 0.701 4.821 4.120 0.000 0.000 0.281 104 V C 1.115 177.430 176.094 0.368 0.000 1.015 104 V CA 0.203 62.552 62.300 0.083 0.000 0.823 104 V CB 0.057 31.899 31.823 0.032 0.000 1.009 104 V HN 1.054 nan 8.190 nan 0.000 0.436 105 G N 4.439 113.471 108.800 0.386 0.000 2.578 105 G HA2 0.239 4.199 3.960 0.000 0.000 0.275 105 G HA3 0.239 4.199 3.960 0.000 0.000 0.275 105 G C 0.052 175.262 174.900 0.516 0.000 1.271 105 G CA 0.216 45.612 45.100 0.494 0.000 0.941 105 G HN 2.169 nan 8.290 nan 0.000 0.564 106 A N -1.401 121.618 122.820 0.331 0.000 2.549 106 A HA 0.835 5.155 4.320 0.000 0.000 0.291 106 A C -0.455 176.822 177.584 -0.512 0.000 1.034 106 A CA 0.770 52.600 52.037 -0.346 0.000 0.655 106 A CB 1.199 20.015 19.000 -0.306 0.000 1.299 106 A HN 1.744 nan 8.150 nan 0.000 0.427 107 R N 0.771 120.548 120.500 -1.205 0.000 2.483 107 R HA 0.724 5.064 4.340 0.000 0.000 0.303 107 R C -1.889 173.810 176.300 -1.001 0.000 0.987 107 R CA -0.421 55.144 56.100 -0.891 0.000 0.881 107 R CB 0.814 30.577 30.300 -0.895 0.000 1.177 107 R HN 0.680 nan 8.270 nan 0.000 0.451 108 L N 4.024 124.761 121.223 -0.809 0.000 2.341 108 L HA 0.596 4.936 4.340 0.000 0.000 0.267 108 L C -1.185 175.157 176.870 -0.880 0.000 1.009 108 L CA -1.114 53.268 54.840 -0.763 0.000 0.819 108 L CB 1.711 43.548 42.059 -0.370 0.000 1.323 108 L HN 0.505 nan 8.230 nan 0.000 0.425 109 Y N 1.185 121.333 120.300 -0.253 0.000 2.446 109 Y HA 0.529 5.079 4.550 0.000 0.000 0.345 109 Y C -0.299 175.485 175.900 -0.193 0.000 0.984 109 Y CA -1.050 56.867 58.100 -0.305 0.000 1.058 109 Y CB 1.749 39.956 38.460 -0.422 0.000 1.220 109 Y HN 0.292 nan 8.280 nan 0.000 0.455 110 L N 4.136 125.329 121.223 -0.051 0.000 2.319 110 L HA 0.446 4.787 4.340 0.000 0.000 0.280 110 L C -0.678 176.227 176.870 0.058 0.000 1.099 110 L CA -0.020 54.800 54.840 -0.034 0.000 0.828 110 L CB 0.118 42.126 42.059 -0.086 0.000 1.150 110 L HN 0.613 nan 8.230 nan 0.000 0.442 111 M N 4.247 123.876 119.600 0.048 0.000 2.478 111 M HA 0.435 4.915 4.480 0.000 0.000 0.327 111 M C 0.899 177.229 176.300 0.051 0.000 1.187 111 M CA -0.369 54.961 55.300 0.050 0.000 1.022 111 M CB 1.779 34.332 32.600 -0.078 0.000 1.629 111 M HN 0.770 nan 8.290 nan 0.000 0.461 112 A N 1.204 124.042 122.820 0.031 0.000 1.911 112 A HA 0.140 4.460 4.320 0.000 0.000 0.212 112 A C 0.907 178.507 177.584 0.027 0.000 1.189 112 A CA 1.202 53.264 52.037 0.042 0.000 0.639 112 A CB 0.035 19.039 19.000 0.006 0.000 0.839 112 A HN 0.841 nan 8.150 nan 0.000 0.449 113 S N -2.154 113.541 115.700 -0.009 0.000 2.732 113 S HA 0.440 4.910 4.470 0.000 0.000 0.293 113 S C -0.478 174.108 174.600 -0.022 0.000 1.159 113 S CA -0.291 57.905 58.200 -0.007 0.000 0.847 113 S CB 0.878 64.069 63.200 -0.014 0.000 1.169 113 S HN 0.019 nan 8.310 nan 0.000 0.501 114 D N 1.036 121.451 120.400 0.024 0.000 2.384 114 D HA 0.055 4.695 4.640 0.000 0.000 0.222 114 D C 1.365 177.693 176.300 0.046 0.000 0.976 114 D CA 1.720 55.780 54.000 0.100 0.000 0.915 114 D CB -0.125 40.753 40.800 0.131 0.000 0.896 114 D HN 0.773 nan 8.370 nan 0.000 0.523 115 T N -3.756 110.773 114.554 -0.041 0.000 3.111 115 T HA 0.175 4.526 4.350 0.000 0.000 0.284 115 T C 0.516 175.106 174.700 -0.183 0.000 0.983 115 T CA -0.348 61.701 62.100 -0.086 0.000 0.900 115 T CB 0.363 69.206 68.868 -0.042 0.000 1.132 115 T HN 0.032 nan 8.240 nan 0.000 0.531 116 T N -0.459 113.971 114.554 -0.206 0.000 2.923 116 T HA 0.670 5.020 4.350 0.000 0.000 0.311 116 T C -1.442 173.133 174.700 -0.208 0.000 1.183 116 T CA -0.789 61.162 62.100 -0.249 0.000 1.020 116 T CB 1.375 70.170 68.868 -0.120 0.000 1.165 116 T HN 0.053 nan 8.240 nan 0.000 0.482 117 Y N 1.016 121.268 120.300 -0.080 0.000 2.301 117 Y HA 0.570 5.120 4.550 0.000 0.000 0.325 117 Y C 0.783 176.624 175.900 -0.100 0.000 1.203 117 Y CA -0.859 57.186 58.100 -0.092 0.000 1.255 117 Y CB 0.922 39.314 38.460 -0.113 0.000 1.232 117 Y HN 0.709 nan 8.280 nan 0.000 0.501 118 Q N 2.607 122.446 119.800 0.064 0.000 2.304 118 Q HA 0.182 4.522 4.340 0.000 0.000 0.260 118 Q C -1.070 174.823 176.000 -0.177 0.000 0.965 118 Q CA -0.063 55.667 55.803 -0.122 0.000 0.898 118 Q CB 0.526 29.132 28.738 -0.220 0.000 1.196 118 Q HN 0.492 nan 8.270 nan 0.000 0.402 119 E N 3.455 123.509 120.200 -0.245 0.000 2.191 119 E HA 0.386 4.736 4.350 0.000 0.000 0.274 119 E C -0.949 175.431 176.600 -0.367 0.000 0.948 119 E CA -0.431 55.869 56.400 -0.167 0.000 0.802 119 E CB 1.094 30.741 29.700 -0.088 0.000 1.137 119 E HN 0.520 nan 8.360 nan 0.000 0.397 120 F N 0.033 119.851 119.950 -0.221 0.000 2.529 120 F HA 0.245 4.772 4.527 0.000 0.000 0.320 120 F C 0.358 175.972 175.800 -0.310 0.000 1.118 120 F CA -0.687 57.070 58.000 -0.405 0.000 0.915 120 F CB 2.068 40.642 39.000 -0.711 0.000 1.161 120 F HN 0.035 nan 8.300 nan 0.000 0.445 121 T N 4.927 119.507 114.554 0.043 0.000 2.781 121 T HA 0.326 4.676 4.350 0.000 0.000 0.305 121 T C 1.356 176.102 174.700 0.077 0.000 1.001 121 T CA -0.368 61.743 62.100 0.019 0.000 0.950 121 T CB 0.579 69.482 68.868 0.058 0.000 0.955 121 T HN 0.507 nan 8.240 nan 0.000 0.471 122 L N 2.439 123.548 121.223 -0.191 0.000 2.072 122 L HA 0.131 4.471 4.340 0.000 0.000 0.205 122 L C 1.115 177.897 176.870 -0.146 0.000 1.079 122 L CA 0.317 54.955 54.840 -0.337 0.000 0.752 122 L CB -0.240 41.182 42.059 -1.061 0.000 0.906 122 L HN 0.454 nan 8.230 nan 0.000 0.436 123 L N 1.278 122.443 121.223 -0.096 0.000 2.601 123 L HA 0.097 4.437 4.340 0.000 0.000 0.277 123 L C 1.166 178.081 176.870 0.075 0.000 1.219 123 L CA 1.371 56.233 54.840 0.037 0.000 0.915 123 L CB 0.217 42.280 42.059 0.007 0.000 1.160 123 L HN 0.383 nan 8.230 nan 0.000 0.494 124 G N 2.444 111.315 108.800 0.120 0.000 2.179 124 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 124 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 124 G C 0.513 175.452 174.900 0.065 0.000 0.977 124 G CA 0.368 45.519 45.100 0.084 0.000 0.641 124 G HN 0.684 nan 8.290 nan 0.000 0.533 125 N N 0.327 119.080 118.700 0.089 0.000 2.619 125 N HA 0.610 5.350 4.740 0.000 0.000 0.294 125 N C -0.415 175.182 175.510 0.145 0.000 1.279 125 N CA -0.003 53.040 53.050 -0.011 0.000 0.867 125 N CB 1.430 39.781 38.487 -0.225 0.000 1.329 125 N HN 0.700 nan 8.380 nan 0.000 0.557 126 E N -0.449 119.773 120.200 0.038 0.000 2.340 126 E HA 0.473 4.823 4.350 0.000 0.000 0.273 126 E C -1.686 175.079 176.600 0.276 0.000 0.891 126 E CA -0.703 55.820 56.400 0.205 0.000 0.757 126 E CB 2.081 31.837 29.700 0.093 0.000 1.231 126 E HN 0.342 nan 8.360 nan 0.000 0.439 127 F N 1.776 121.891 119.950 0.274 0.000 2.493 127 F HA 0.510 5.037 4.527 0.000 0.000 0.329 127 F C -0.856 175.077 175.800 0.221 0.000 1.126 127 F CA -0.433 57.760 58.000 0.322 0.000 0.937 127 F CB 2.103 41.320 39.000 0.362 0.000 1.146 127 F HN 0.508 nan 8.300 nan 0.000 0.442 128 S N 6.389 121.875 115.700 -0.357 0.000 2.536 128 S HA 0.882 5.352 4.470 0.000 0.000 0.298 128 S C -1.320 173.140 174.600 -0.234 0.000 1.083 128 S CA -0.361 57.699 58.200 -0.233 0.000 0.995 128 S CB 0.958 64.048 63.200 -0.182 0.000 1.058 128 S HN 0.671 nan 8.310 nan 0.000 0.488 129 F N 0.543 120.350 119.950 -0.239 0.000 2.703 129 F HA 0.675 5.202 4.527 0.000 0.000 0.308 129 F C -1.591 174.162 175.800 -0.079 0.000 1.126 129 F CA -1.073 56.846 58.000 -0.136 0.000 0.959 129 F CB 0.551 39.533 39.000 -0.030 0.000 1.297 129 F HN 0.309 nan 8.300 nan 0.000 0.441 130 D N 1.616 122.040 120.400 0.041 0.000 2.181 130 D HA 0.631 5.271 4.640 0.000 0.000 0.248 130 D C -1.133 175.249 176.300 0.136 0.000 1.020 130 D CA -0.313 53.664 54.000 -0.038 0.000 0.891 130 D CB 2.394 43.208 40.800 0.024 0.000 1.187 130 D HN 0.663 nan 8.370 nan 0.000 0.443 131 V N 1.260 121.185 119.914 0.019 0.000 2.932 131 V HA 0.327 4.447 4.120 0.000 0.000 0.307 131 V C -1.846 174.268 176.094 0.034 0.000 1.147 131 V CA -0.713 61.636 62.300 0.082 0.000 0.951 131 V CB 2.473 34.407 31.823 0.185 0.000 1.031 131 V HN 0.451 nan 8.190 nan 0.000 0.426 132 D N 4.041 124.437 120.400 -0.008 0.000 2.453 132 D HA 0.341 4.981 4.640 0.000 0.000 0.238 132 D C 0.430 176.721 176.300 -0.015 0.000 1.088 132 D CA -0.019 53.977 54.000 -0.006 0.000 0.854 132 D CB 1.899 42.688 40.800 -0.018 0.000 1.076 132 D HN 0.559 nan 8.370 nan 0.000 0.533 133 V N 1.833 121.767 119.914 0.034 0.000 3.542 133 V HA 0.088 4.208 4.120 0.000 0.000 0.296 133 V C 1.829 177.894 176.094 -0.048 0.000 1.364 133 V CA 0.622 62.939 62.300 0.028 0.000 1.118 133 V CB -0.344 31.569 31.823 0.151 0.000 0.972 133 V HN 0.456 nan 8.190 nan 0.000 0.430 134 S N 0.648 116.313 115.700 -0.058 0.000 2.402 134 S HA -0.223 4.247 4.470 0.000 0.000 0.233 134 S C 1.579 176.132 174.600 -0.079 0.000 1.030 134 S CA 1.466 59.618 58.200 -0.079 0.000 1.003 134 S CB -0.538 62.626 63.200 -0.061 0.000 0.813 134 S HN 0.637 nan 8.310 nan 0.000 0.477 135 Q N 0.757 120.515 119.800 -0.069 0.000 2.212 135 Q HA 0.427 4.767 4.340 0.000 0.000 0.213 135 Q C -0.589 175.347 176.000 -0.106 0.000 0.874 135 Q CA 0.108 55.869 55.803 -0.070 0.000 0.965 135 Q CB 0.134 28.847 28.738 -0.041 0.000 1.074 135 Q HN 0.597 nan 8.270 nan 0.000 0.473 136 L N 3.186 124.331 121.223 -0.129 0.000 2.337 136 L HA 0.377 4.717 4.340 0.000 0.000 0.269 136 L C -2.186 174.566 176.870 -0.198 0.000 1.018 136 L CA -1.593 53.137 54.840 -0.184 0.000 0.876 136 L CB 1.404 43.363 42.059 -0.167 0.000 1.236 136 L HN -0.102 nan 8.230 nan 0.000 0.436 137 P HA 0.161 nan 4.420 nan 0.000 0.293 137 P C -0.230 176.932 177.300 -0.230 0.000 1.304 137 P CA -0.714 62.271 63.100 -0.192 0.000 0.767 137 P CB 0.846 32.453 31.700 -0.155 0.000 1.247 138 c N -0.901 117.576 118.600 -0.205 0.000 2.597 138 c HA 0.347 4.917 4.570 0.000 0.000 0.412 138 c C 2.024 175.965 174.090 -0.248 0.000 1.348 138 c CA 2.000 58.193 56.329 -0.227 0.000 1.769 138 c CB -1.318 41.083 42.510 -0.183 0.000 2.641 138 c HN 0.979 nan 8.230 nan 0.000 0.612 139 G N 1.719 110.342 108.800 -0.296 0.000 2.217 139 G HA2 -0.208 3.752 3.960 0.000 0.000 0.246 139 G HA3 -0.208 3.752 3.960 0.000 0.000 0.246 139 G C -0.318 174.359 174.900 -0.372 0.000 0.990 139 G CA 0.165 45.088 45.100 -0.296 0.000 0.627 139 G HN 0.550 nan 8.290 nan 0.000 0.522 140 L N 0.400 121.364 121.223 -0.432 0.000 2.332 140 L HA 0.813 5.154 4.340 0.000 0.000 0.269 140 L C 0.087 176.631 176.870 -0.544 0.000 1.016 140 L CA -0.976 53.549 54.840 -0.524 0.000 0.809 140 L CB 1.784 43.496 42.059 -0.579 0.000 1.280 140 L HN 0.192 nan 8.230 nan 0.000 0.447 141 N N 0.200 118.537 118.700 -0.604 0.000 2.572 141 N HA 0.338 5.078 4.740 0.000 0.000 0.287 141 N C -0.910 174.456 175.510 -0.241 0.000 1.136 141 N CA -0.346 52.371 53.050 -0.555 0.000 0.900 141 N CB 1.887 39.770 38.487 -1.006 0.000 1.484 141 N HN 0.645 nan 8.380 nan 0.000 0.526 142 G N 1.781 110.585 108.800 0.007 0.000 2.696 142 G HA2 0.589 4.549 3.960 0.000 0.000 0.329 142 G HA3 0.589 4.549 3.960 0.000 0.000 0.329 142 G C -0.119 175.142 174.900 0.601 0.000 0.973 142 G CA -0.317 44.948 45.100 0.276 0.000 1.257 142 G HN 0.633 nan 8.290 nan 0.000 0.456 143 A N 2.585 125.805 122.820 0.667 0.000 2.304 143 A HA 0.795 5.115 4.320 0.000 0.000 0.301 143 A C -0.521 177.374 177.584 0.519 0.000 1.132 143 A CA -0.616 51.841 52.037 0.701 0.000 0.819 143 A CB 1.263 20.748 19.000 0.807 0.000 1.094 143 A HN 0.964 nan 8.150 nan 0.000 0.492 144 L N 2.893 124.351 121.223 0.392 0.000 2.439 144 L HA 0.783 5.123 4.340 0.000 0.000 0.270 144 L C -1.383 175.510 176.870 0.038 0.000 0.972 144 L CA -0.598 54.117 54.840 -0.208 0.000 0.836 144 L CB 1.442 43.050 42.059 -0.752 0.000 1.255 144 L HN 0.925 nan 8.230 nan 0.000 0.404 145 Y N 2.088 122.173 120.300 -0.358 0.000 2.764 145 Y HA 0.697 5.247 4.550 0.000 0.000 0.331 145 Y C -1.990 173.598 175.900 -0.521 0.000 1.280 145 Y CA -1.762 56.193 58.100 -0.241 0.000 1.065 145 Y CB 0.888 39.357 38.460 0.016 0.000 1.319 145 Y HN 0.298 nan 8.280 nan 0.000 0.453 146 F N 1.261 121.217 119.950 0.010 0.000 2.532 146 F HA 0.751 5.278 4.527 0.000 0.000 0.321 146 F C -0.366 175.462 175.800 0.045 0.000 1.089 146 F CA -1.007 56.922 58.000 -0.120 0.000 0.926 146 F CB 2.473 41.347 39.000 -0.210 0.000 1.168 146 F HN 0.558 nan 8.300 nan 0.000 0.459 147 V N -1.191 118.799 119.914 0.127 0.000 3.007 147 V HA 0.551 4.671 4.120 0.000 0.000 0.311 147 V C -0.413 175.673 176.094 -0.014 0.000 1.120 147 V CA -1.008 61.328 62.300 0.059 0.000 0.980 147 V CB 1.616 33.424 31.823 -0.025 0.000 1.033 147 V HN 0.632 nan 8.190 nan 0.000 0.429 148 S N 4.146 119.826 115.700 -0.033 0.000 4.183 148 S HA 0.444 4.914 4.470 0.000 0.000 0.195 148 S C -0.037 174.519 174.600 -0.073 0.000 1.421 148 S CA -0.185 57.984 58.200 -0.052 0.000 0.920 148 S CB -0.918 62.253 63.200 -0.048 0.000 1.525 148 S HN 0.662 nan 8.310 nan 0.000 0.447 149 M N 1.549 121.090 119.600 -0.098 0.000 2.359 149 M HA 0.289 4.769 4.480 0.000 0.000 0.322 149 M C -0.137 176.145 176.300 -0.029 0.000 1.166 149 M CA -0.744 54.495 55.300 -0.102 0.000 1.067 149 M CB 0.680 33.144 32.600 -0.228 0.000 1.523 149 M HN 0.146 nan 8.290 nan 0.000 0.467 150 D N 0.998 121.410 120.400 0.021 0.000 2.382 150 D HA 0.175 4.816 4.640 0.000 0.000 0.245 150 D C 0.594 176.965 176.300 0.118 0.000 1.120 150 D CA 0.096 54.124 54.000 0.046 0.000 0.890 150 D CB 1.304 42.130 40.800 0.043 0.000 1.201 150 D HN 0.705 nan 8.370 nan 0.000 0.433 151 A N 2.377 125.240 122.820 0.072 0.000 2.019 151 A HA -0.186 4.134 4.320 0.000 0.000 0.219 151 A C 1.365 178.925 177.584 -0.041 0.000 1.164 151 A CA 1.448 53.533 52.037 0.080 0.000 0.644 151 A CB -0.193 18.813 19.000 0.011 0.000 0.805 151 A HN 0.606 nan 8.150 nan 0.000 0.449 152 D N -2.456 117.912 120.400 -0.053 0.000 2.339 152 D HA 0.265 4.906 4.640 0.000 0.000 0.217 152 D C 1.148 177.374 176.300 -0.123 0.000 1.050 152 D CA 0.815 54.740 54.000 -0.124 0.000 0.856 152 D CB -0.608 40.150 40.800 -0.070 0.000 0.922 152 D HN 0.754 nan 8.370 nan 0.000 0.518 153 G N -0.417 108.383 108.800 -0.000 0.000 2.136 153 G HA2 -0.084 3.876 3.960 0.000 0.000 0.242 153 G HA3 -0.084 3.876 3.960 0.000 0.000 0.242 153 G C 1.136 176.105 174.900 0.114 0.000 0.989 153 G CA 0.416 45.590 45.100 0.123 0.000 0.682 153 G HN 1.375 nan 8.290 nan 0.000 0.522 154 G N -2.634 106.222 108.800 0.094 0.000 2.195 154 G HA2 -0.151 3.810 3.960 0.000 0.000 0.224 154 G HA3 -0.151 3.810 3.960 0.000 0.000 0.224 154 G C 1.385 176.349 174.900 0.108 0.000 0.990 154 G CA 1.058 46.246 45.100 0.147 0.000 0.639 154 G HN 1.419 nan 8.290 nan 0.000 0.514 155 V N 2.150 122.090 119.914 0.044 0.000 2.282 155 V HA -0.241 3.879 4.120 0.000 0.000 0.249 155 V C 3.136 179.213 176.094 -0.029 0.000 1.057 155 V CA 3.463 65.772 62.300 0.015 0.000 1.032 155 V CB -0.907 30.910 31.823 -0.010 0.000 0.645 155 V HN 1.122 nan 8.190 nan 0.000 0.447 156 S N -0.003 115.662 115.700 -0.058 0.000 2.399 156 S HA -0.221 4.249 4.470 0.000 0.000 0.231 156 S C 1.900 176.397 174.600 -0.171 0.000 1.022 156 S CA 1.513 59.658 58.200 -0.092 0.000 0.983 156 S CB -0.388 62.763 63.200 -0.081 0.000 0.803 156 S HN 0.664 nan 8.310 nan 0.000 0.480 157 K N -0.281 119.951 120.400 -0.279 0.000 2.186 157 K HA 0.113 4.433 4.320 0.000 0.000 0.202 157 K C -0.518 175.533 176.600 -0.916 0.000 1.052 157 K CA 0.631 56.543 56.287 -0.625 0.000 0.965 157 K CB 0.049 32.047 32.500 -0.837 0.000 0.746 157 K HN 0.464 nan 8.250 nan 0.000 0.457 158 Y N -0.012 120.284 120.300 -0.007 0.000 2.646 158 Y HA 0.241 4.791 4.550 0.000 0.000 0.334 158 Y C -2.188 173.707 175.900 -0.009 0.000 1.004 158 Y CA -2.868 55.230 58.100 -0.004 0.000 1.301 158 Y CB 1.254 39.718 38.460 0.008 0.000 1.093 158 Y HN -0.058 nan 8.280 nan 0.000 0.530 159 P HA -0.208 nan 4.420 nan 0.000 0.217 159 P C 1.534 178.853 177.300 0.032 0.000 1.148 159 P CA 2.252 65.367 63.100 0.025 0.000 0.834 159 P CB 0.133 31.838 31.700 0.008 0.000 0.783 160 T N -5.046 109.544 114.554 0.058 0.000 3.098 160 T HA -0.084 4.266 4.350 0.000 0.000 0.266 160 T C 0.827 175.531 174.700 0.006 0.000 1.145 160 T CA 0.330 62.448 62.100 0.030 0.000 1.092 160 T CB -0.899 67.994 68.868 0.041 0.000 0.908 160 T HN 0.005 nan 8.240 nan 0.000 0.526 161 N N 2.144 120.863 118.700 0.033 0.000 2.527 161 N HA 0.192 4.932 4.740 0.000 0.000 0.236 161 N C 0.695 176.197 175.510 -0.014 0.000 0.999 161 N CA -0.176 52.873 53.050 -0.001 0.000 0.935 161 N CB 1.455 39.978 38.487 0.060 0.000 1.132 161 N HN 0.304 nan 8.380 nan 0.000 0.511 162 T N -0.215 114.306 114.554 -0.056 0.000 3.054 162 T HA 0.307 4.657 4.350 0.000 0.000 0.255 162 T C 1.408 176.083 174.700 -0.042 0.000 1.035 162 T CA 0.294 62.367 62.100 -0.046 0.000 0.941 162 T CB 0.216 69.049 68.868 -0.058 0.000 1.026 162 T HN 0.283 nan 8.240 nan 0.000 0.533 163 A N 1.873 124.653 122.820 -0.066 0.000 1.872 163 A HA 0.550 4.870 4.320 0.000 0.000 0.214 163 A C 1.898 179.568 177.584 0.143 0.000 1.187 163 A CA 1.054 53.084 52.037 -0.012 0.000 0.614 163 A CB -1.393 17.534 19.000 -0.121 0.000 0.826 163 A HN 1.365 nan 8.150 nan 0.000 0.442 164 G N -1.802 107.040 108.800 0.069 0.000 2.601 164 G HA2 0.043 4.003 3.960 0.000 0.000 0.261 164 G HA3 0.043 4.003 3.960 0.000 0.000 0.261 164 G C 1.158 176.060 174.900 0.004 0.000 1.289 164 G CA 1.071 46.190 45.100 0.032 0.000 0.920 164 G HN 1.534 nan 8.290 nan 0.000 0.571 165 A N -0.520 122.169 122.820 -0.218 0.000 2.024 165 A HA -0.040 4.280 4.320 0.000 0.000 0.220 165 A C 2.262 179.685 177.584 -0.270 0.000 1.164 165 A CA 2.696 54.383 52.037 -0.582 0.000 0.643 165 A CB -0.452 17.800 19.000 -1.246 0.000 0.806 165 A HN 1.027 nan 8.150 nan 0.000 0.451 166 K N -1.802 118.524 120.400 -0.124 0.000 2.209 166 K HA -0.147 4.173 4.320 0.000 0.000 0.204 166 K C 0.326 176.801 176.600 -0.207 0.000 1.048 166 K CA 1.426 57.662 56.287 -0.085 0.000 0.940 166 K CB -0.195 32.266 32.500 -0.065 0.000 0.729 166 K HN 0.596 nan 8.250 nan 0.000 0.451 167 Y N -0.341 120.034 120.300 0.125 0.000 2.681 167 Y HA 0.270 4.820 4.550 0.000 0.000 0.267 167 Y C 0.673 176.675 175.900 0.171 0.000 1.166 167 Y CA -0.049 58.135 58.100 0.141 0.000 1.209 167 Y CB 1.135 39.633 38.460 0.064 0.000 1.161 167 Y HN 0.193 nan 8.280 nan 0.000 0.534 168 G N 1.785 110.761 108.800 0.294 0.000 2.323 168 G HA2 -0.311 3.649 3.960 0.000 0.000 0.292 168 G HA3 -0.311 3.649 3.960 0.000 0.000 0.292 168 G C 0.326 175.468 174.900 0.403 0.000 1.040 168 G CA 0.617 45.982 45.100 0.442 0.000 0.942 168 G HN 0.470 nan 8.290 nan 0.000 0.506 169 T N -3.631 111.109 114.554 0.311 0.000 2.862 169 T HA 0.738 5.088 4.350 0.000 0.000 0.276 169 T C 1.583 176.428 174.700 0.242 0.000 0.974 169 T CA 0.608 62.856 62.100 0.247 0.000 0.966 169 T CB 1.939 70.903 68.868 0.160 0.000 1.072 169 T HN 2.064 nan 8.240 nan 0.000 0.538 170 G N -0.452 108.465 108.800 0.195 0.000 2.176 170 G HA2 -0.254 3.706 3.960 0.000 0.000 0.253 170 G HA3 -0.254 3.706 3.960 0.000 0.000 0.253 170 G C -0.114 174.836 174.900 0.084 0.000 0.979 170 G CA 0.167 45.353 45.100 0.145 0.000 0.641 170 G HN 1.128 nan 8.290 nan 0.000 0.530 171 Y N 1.499 121.787 120.300 -0.021 0.000 2.683 171 Y HA 0.335 4.885 4.550 0.000 0.000 0.340 171 Y C 1.032 176.930 175.900 -0.004 0.000 1.245 171 Y CA 0.299 58.368 58.100 -0.050 0.000 1.485 171 Y CB 0.413 38.931 38.460 0.096 0.000 1.328 171 Y HN 0.993 nan 8.280 nan 0.000 0.603 172 c N 3.876 121.949 118.600 -0.878 0.000 3.307 172 c HA 0.810 5.380 4.570 0.000 0.000 0.333 172 c C -1.463 172.117 174.090 -0.851 0.000 1.291 172 c CA -0.562 55.379 56.329 -0.646 0.000 1.273 172 c CB 1.110 43.451 42.510 -0.283 0.000 1.580 172 c HN 1.015 nan 8.230 nan 0.000 0.481 173 D N -0.404 119.717 120.400 -0.464 0.000 2.713 173 D HA 0.376 5.016 4.640 0.000 0.000 0.306 173 D C 0.203 176.410 176.300 -0.156 0.000 1.299 173 D CA -0.310 53.525 54.000 -0.274 0.000 0.823 173 D CB 0.790 41.472 40.800 -0.196 0.000 1.353 173 D HN 0.378 nan 8.370 nan 0.000 0.447 174 S N -0.999 114.604 115.700 -0.160 0.000 2.603 174 S HA -0.062 4.408 4.470 0.000 0.000 0.229 174 S C 1.014 175.555 174.600 -0.098 0.000 0.972 174 S CA 0.463 58.593 58.200 -0.117 0.000 0.935 174 S CB -0.227 62.891 63.200 -0.137 0.000 0.769 174 S HN 0.345 nan 8.310 nan 0.000 0.536 175 Q N -0.431 119.305 119.800 -0.107 0.000 2.360 175 Q HA 0.219 4.559 4.340 0.000 0.000 0.202 175 Q C 0.541 176.556 176.000 0.024 0.000 0.915 175 Q CA -0.028 55.743 55.803 -0.054 0.000 0.943 175 Q CB -0.500 28.216 28.738 -0.037 0.000 1.064 175 Q HN 0.507 nan 8.270 nan 0.000 0.511 176 c N 2.628 121.223 118.600 -0.009 0.000 3.896 176 c HA -0.108 4.462 4.570 0.000 0.000 0.300 176 c C -2.101 171.995 174.090 0.010 0.000 1.322 176 c CA -0.939 55.385 56.329 -0.010 0.000 2.130 176 c CB -2.061 40.449 42.510 0.000 0.000 1.363 176 c HN 0.335 nan 8.230 nan 0.000 0.642 177 P HA -0.008 nan 4.420 nan 0.000 0.256 177 P C 0.584 177.719 177.300 -0.275 0.000 1.173 177 P CA 1.111 64.081 63.100 -0.216 0.000 0.768 177 P CB 0.344 31.990 31.700 -0.090 0.000 0.758 178 R N 2.313 122.542 120.500 -0.451 0.000 2.334 178 R HA 0.009 4.349 4.340 0.000 0.000 0.216 178 R C 1.373 177.515 176.300 -0.263 0.000 0.905 178 R CA 0.284 56.248 56.100 -0.225 0.000 1.064 178 R CB 0.074 30.315 30.300 -0.098 0.000 1.046 178 R HN 0.536 nan 8.270 nan 0.000 0.508 179 D N 0.491 120.580 120.400 -0.518 0.000 2.355 179 D HA -0.072 4.568 4.640 0.000 0.000 0.218 179 D C 0.439 176.759 176.300 0.033 0.000 1.004 179 D CA 0.166 53.994 54.000 -0.287 0.000 0.880 179 D CB 0.091 40.656 40.800 -0.392 0.000 0.911 179 D HN 0.128 nan 8.370 nan 0.000 0.528 180 L N 0.857 122.101 121.223 0.034 0.000 2.455 180 L HA 0.120 4.460 4.340 0.000 0.000 0.272 180 L C 1.715 178.693 176.870 0.179 0.000 1.174 180 L CA -0.225 54.691 54.840 0.126 0.000 0.869 180 L CB 0.854 42.998 42.059 0.142 0.000 1.130 180 L HN -0.242 nan 8.230 nan 0.000 0.474 181 K N 2.503 122.952 120.400 0.082 0.000 2.228 181 K HA 0.096 4.416 4.320 0.000 0.000 0.202 181 K C -0.414 176.004 176.600 -0.302 0.000 1.051 181 K CA 0.990 57.227 56.287 -0.083 0.000 0.960 181 K CB 0.199 32.475 32.500 -0.374 0.000 0.743 181 K HN 0.255 nan 8.250 nan 0.000 0.458 182 F N 0.470 120.494 119.950 0.124 0.000 2.539 182 F HA 0.453 4.980 4.527 0.000 0.000 0.318 182 F C -0.477 175.357 175.800 0.057 0.000 1.135 182 F CA -0.870 57.173 58.000 0.072 0.000 0.915 182 F CB 1.490 40.528 39.000 0.064 0.000 1.176 182 F HN -0.267 nan 8.300 nan 0.000 0.440 183 I N 3.275 123.943 120.570 0.163 0.000 2.534 183 I HA 0.288 4.458 4.170 0.000 0.000 0.288 183 I C -0.735 175.338 176.117 -0.074 0.000 1.077 183 I CA -0.989 60.346 61.300 0.059 0.000 1.051 183 I CB 1.898 39.926 38.000 0.047 0.000 1.234 183 I HN 0.567 nan 8.210 nan 0.000 0.425 184 N N 4.415 122.977 118.700 -0.229 0.000 2.740 184 N HA -0.185 4.555 4.740 0.000 0.000 0.248 184 N C 0.858 176.134 175.510 -0.391 0.000 1.062 184 N CA 1.463 54.069 53.050 -0.740 0.000 0.704 184 N CB -1.071 36.755 38.487 -1.103 0.000 0.968 184 N HN 1.184 nan 8.380 nan 0.000 0.547 185 G N -1.596 107.178 108.800 -0.044 0.000 2.168 185 G HA2 -0.350 3.610 3.960 0.000 0.000 0.263 185 G HA3 -0.350 3.610 3.960 0.000 0.000 0.263 185 G C -0.090 174.860 174.900 0.084 0.000 0.977 185 G CA 0.968 46.106 45.100 0.064 0.000 0.659 185 G HN 0.613 nan 8.290 nan 0.000 0.533 186 Q N -0.664 119.189 119.800 0.089 0.000 2.433 186 Q HA 0.754 5.094 4.340 0.000 0.000 0.279 186 Q C 0.296 176.359 176.000 0.105 0.000 1.105 186 Q CA -0.451 55.404 55.803 0.088 0.000 0.815 186 Q CB 2.053 30.797 28.738 0.009 0.000 1.403 186 Q HN 0.639 nan 8.270 nan 0.000 0.435 187 A N 0.999 123.755 122.820 -0.106 0.000 2.280 187 A HA 0.223 4.543 4.320 0.000 0.000 0.268 187 A C 0.239 177.523 177.584 -0.500 0.000 1.111 187 A CA -0.104 51.559 52.037 -0.624 0.000 0.814 187 A CB 0.154 18.569 19.000 -0.975 0.000 1.093 187 A HN 0.738 nan 8.150 nan 0.000 0.498 188 N N -0.459 117.882 118.700 -0.598 0.000 2.338 188 N HA 0.074 4.814 4.740 0.000 0.000 0.251 188 N C 0.761 176.081 175.510 -0.317 0.000 1.199 188 N CA 0.349 53.236 53.050 -0.271 0.000 0.879 188 N CB 0.412 38.938 38.487 0.064 0.000 1.159 188 N HN 0.339 nan 8.380 nan 0.000 0.514 189 V N 0.031 119.403 119.914 -0.904 0.000 2.407 189 V HA -0.011 4.110 4.120 0.000 0.000 0.248 189 V C 0.359 176.263 176.094 -0.317 0.000 1.055 189 V CA 1.307 63.001 62.300 -1.010 0.000 1.049 189 V CB -0.179 30.769 31.823 -1.458 0.000 0.662 189 V HN 0.305 nan 8.190 nan 0.000 0.455 190 E N 0.079 120.104 120.200 -0.293 0.000 2.366 190 E HA 0.367 4.717 4.350 0.000 0.000 0.266 190 E C 1.084 177.638 176.600 -0.077 0.000 1.015 190 E CA 0.591 56.890 56.400 -0.168 0.000 0.906 190 E CB 0.324 29.900 29.700 -0.206 0.000 0.979 190 E HN 0.600 nan 8.360 nan 0.000 0.443 191 G N 3.617 112.420 108.800 0.004 0.000 2.179 191 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 191 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 191 G C -0.117 174.859 174.900 0.127 0.000 0.977 191 G CA -0.252 44.871 45.100 0.039 0.000 0.641 191 G HN 0.673 nan 8.290 nan 0.000 0.533 192 W N 1.671 122.969 121.300 -0.004 0.000 2.347 192 W HA 0.442 5.102 4.660 0.000 0.000 0.333 192 W C -0.539 176.034 176.519 0.090 0.000 1.383 192 W CA 0.603 58.002 57.345 0.090 0.000 1.283 192 W CB 0.539 30.140 29.460 0.235 0.000 1.253 192 W HN 0.117 nan 8.180 nan 0.000 0.563 193 E N 6.916 126.937 120.200 -0.298 0.000 2.220 193 E HA 0.301 4.651 4.350 0.000 0.000 0.256 193 E C -2.287 174.084 176.600 -0.381 0.000 0.881 193 E CA -2.058 54.221 56.400 -0.201 0.000 0.766 193 E CB 1.745 31.366 29.700 -0.133 0.000 1.187 193 E HN 0.134 nan 8.360 nan 0.000 0.419 194 P HA 0.057 nan 4.420 nan 0.000 0.269 194 P C -0.356 176.886 177.300 -0.096 0.000 1.209 194 P CA 0.005 63.055 63.100 -0.084 0.000 0.776 194 P CB 0.644 32.384 31.700 0.067 0.000 0.876 195 S N 1.174 116.820 115.700 -0.089 0.000 2.549 195 S HA 0.050 4.520 4.470 0.000 0.000 0.279 195 S C 1.331 175.898 174.600 -0.054 0.000 1.321 195 S CA -0.103 58.048 58.200 -0.082 0.000 1.054 195 S CB 0.148 63.282 63.200 -0.111 0.000 0.899 195 S HN 0.354 nan 8.310 nan 0.000 0.497 196 S N 2.335 118.008 115.700 -0.046 0.000 2.461 196 S HA -0.081 4.389 4.470 0.000 0.000 0.228 196 S C 1.648 176.242 174.600 -0.011 0.000 1.005 196 S CA 0.781 58.967 58.200 -0.023 0.000 0.942 196 S CB -0.174 63.016 63.200 -0.017 0.000 0.776 196 S HN 0.870 nan 8.310 nan 0.000 0.514 197 N N 0.402 119.097 118.700 -0.008 0.000 2.197 197 N HA 0.084 4.824 4.740 0.000 0.000 0.201 197 N C -0.413 175.153 175.510 0.094 0.000 1.148 197 N CA -0.024 53.062 53.050 0.061 0.000 0.883 197 N CB -0.179 38.370 38.487 0.104 0.000 1.012 197 N HN 0.094 nan 8.380 nan 0.000 0.507 198 N N 0.553 119.215 118.700 -0.064 0.000 2.442 198 N HA 0.414 5.155 4.740 0.000 0.000 0.274 198 N C 0.114 175.548 175.510 -0.127 0.000 1.002 198 N CA -0.239 52.679 53.050 -0.220 0.000 0.910 198 N CB 2.001 40.117 38.487 -0.619 0.000 1.244 198 N HN 0.120 nan 8.380 nan 0.000 0.492 199 A N 3.454 126.225 122.820 -0.083 0.000 2.121 199 A HA -0.068 4.252 4.320 0.000 0.000 0.218 199 A C 1.278 178.823 177.584 -0.064 0.000 1.154 199 A CA 1.030 53.031 52.037 -0.060 0.000 0.679 199 A CB -0.058 18.915 19.000 -0.046 0.000 0.795 199 A HN 0.724 nan 8.150 nan 0.000 0.458 200 N N -0.716 117.936 118.700 -0.079 0.000 2.282 200 N HA 0.023 4.763 4.740 0.000 0.000 0.185 200 N C 0.543 176.101 175.510 0.080 0.000 1.099 200 N CA 1.060 54.096 53.050 -0.024 0.000 0.878 200 N CB 0.507 38.945 38.487 -0.081 0.000 0.993 200 N HN 0.646 nan 8.380 nan 0.000 0.481 201 T N -2.451 112.114 114.554 0.019 0.000 2.927 201 T HA 0.843 5.193 4.350 0.000 0.000 0.286 201 T C 0.311 175.067 174.700 0.094 0.000 1.040 201 T CA -0.756 61.398 62.100 0.092 0.000 1.010 201 T CB 2.620 71.453 68.868 -0.057 0.000 1.177 201 T HN 0.051 nan 8.240 nan 0.000 0.546 202 G N -0.543 108.211 108.800 -0.077 0.000 2.619 202 G HA2 0.624 4.584 3.960 0.000 0.000 0.305 202 G HA3 0.624 4.584 3.960 0.000 0.000 0.305 202 G C -1.972 172.336 174.900 -0.987 0.000 1.330 202 G CA -0.975 43.720 45.100 -0.675 0.000 0.789 202 G HN 0.898 nan 8.290 nan 0.000 0.487 203 I N 0.854 120.712 120.570 -1.187 0.000 2.512 203 I HA 0.511 4.681 4.170 0.000 0.000 0.287 203 I C 0.675 176.452 176.117 -0.566 0.000 1.069 203 I CA -0.688 60.214 61.300 -0.664 0.000 1.056 203 I CB 2.076 39.941 38.000 -0.225 0.000 1.229 203 I HN 0.716 nan 8.210 nan 0.000 0.429 204 G N 2.863 111.545 108.800 -0.197 0.000 2.535 204 G HA2 0.425 4.385 3.960 0.000 0.000 0.303 204 G HA3 0.425 4.385 3.960 0.000 0.000 0.303 204 G C 0.917 175.837 174.900 0.034 0.000 1.237 204 G CA -0.168 45.033 45.100 0.168 0.000 0.986 204 G HN 0.749 nan 8.290 nan 0.000 0.494 205 G N -1.953 106.833 108.800 -0.023 0.000 2.679 205 G HA2 0.154 4.114 3.960 0.000 0.000 0.212 205 G HA3 0.154 4.114 3.960 0.000 0.000 0.212 205 G C 0.528 175.449 174.900 0.035 0.000 1.137 205 G CA 0.294 45.354 45.100 -0.068 0.000 0.787 205 G HN 0.625 nan 8.290 nan 0.000 0.534 206 H N -1.903 117.176 119.070 0.015 0.000 2.797 206 H HA 0.581 5.137 4.556 0.000 0.000 0.372 206 H C -0.032 175.289 175.328 -0.013 0.000 1.168 206 H CA -0.776 55.267 56.048 -0.007 0.000 1.163 206 H CB 2.245 31.992 29.762 -0.025 0.000 1.778 206 H HN 0.177 nan 8.280 nan 0.000 0.551 207 G N -0.308 108.558 108.800 0.109 0.000 2.658 207 G HA2 0.398 4.358 3.960 0.000 0.000 0.292 207 G HA3 0.398 4.358 3.960 0.000 0.000 0.292 207 G C -1.299 173.601 174.900 0.000 0.000 1.320 207 G CA -0.615 44.501 45.100 0.028 0.000 0.933 207 G HN 0.447 nan 8.290 nan 0.000 0.476 208 S N -0.752 114.936 115.700 -0.020 0.000 2.669 208 S HA 0.486 4.956 4.470 0.000 0.000 0.315 208 S C -0.131 174.425 174.600 -0.073 0.000 1.106 208 S CA -0.644 57.531 58.200 -0.042 0.000 1.107 208 S CB -0.417 62.766 63.200 -0.027 0.000 0.990 208 S HN 0.722 nan 8.310 nan 0.000 0.471 209 c N 3.688 122.253 118.600 -0.059 0.000 2.382 209 c HA 0.944 5.514 4.570 0.000 0.000 0.363 209 c C 0.457 174.507 174.090 -0.067 0.000 1.213 209 c CA -0.656 55.638 56.329 -0.059 0.000 2.363 209 c CB -0.544 41.949 42.510 -0.028 0.000 2.397 209 c HN 1.079 nan 8.230 nan 0.000 0.573 210 c N -0.033 118.531 118.600 -0.061 0.000 2.969 210 c HA 0.457 5.027 4.570 0.000 0.000 0.338 210 c C -0.461 173.627 174.090 -0.003 0.000 1.217 210 c CA -0.759 55.544 56.329 -0.043 0.000 1.146 210 c CB -0.326 42.139 42.510 -0.075 0.000 1.366 210 c HN 0.864 nan 8.230 nan 0.000 0.488 211 S N 1.578 117.301 115.700 0.039 0.000 2.563 211 S HA 0.361 4.831 4.470 0.000 0.000 0.284 211 S C -0.351 174.352 174.600 0.173 0.000 1.331 211 S CA 0.219 58.503 58.200 0.140 0.000 1.047 211 S CB 0.428 63.690 63.200 0.103 0.000 0.859 211 S HN 0.920 nan 8.310 nan 0.000 0.514 212 Q N 1.545 121.534 119.800 0.316 0.000 2.271 212 Q HA 0.492 4.832 4.340 0.000 0.000 0.268 212 Q C -1.536 174.744 176.000 0.468 0.000 1.021 212 Q CA -0.716 55.262 55.803 0.291 0.000 0.802 212 Q CB 1.121 29.891 28.738 0.053 0.000 1.282 212 Q HN 0.568 nan 8.270 nan 0.000 0.431 213 M N 4.269 124.175 119.600 0.510 0.000 2.289 213 M HA 0.286 4.766 4.480 0.000 0.000 0.354 213 M C -1.293 175.281 176.300 0.456 0.000 1.210 213 M CA -0.330 55.311 55.300 0.568 0.000 1.174 213 M CB 0.475 33.441 32.600 0.610 0.000 1.297 213 M HN 0.431 nan 8.290 nan 0.000 0.423 214 D N 4.920 125.535 120.400 0.358 0.000 2.498 214 D HA 0.126 4.766 4.640 0.000 0.000 0.229 214 D C 1.243 177.765 176.300 0.369 0.000 1.188 214 D CA 0.222 54.407 54.000 0.309 0.000 1.028 214 D CB 0.029 40.962 40.800 0.222 0.000 1.087 214 D HN 0.682 nan 8.370 nan 0.000 0.510 215 I N 0.574 121.405 120.570 0.434 0.000 2.226 215 I HA -0.122 4.048 4.170 0.000 0.000 0.245 215 I C 0.968 177.451 176.117 0.610 0.000 1.100 215 I CA 0.845 62.432 61.300 0.479 0.000 1.374 215 I CB 0.212 38.484 38.000 0.453 0.000 1.057 215 I HN 0.355 nan 8.210 nan 0.000 0.413 216 W N 2.251 123.740 121.300 0.315 0.000 2.802 216 W HA 0.303 4.963 4.660 0.000 0.000 0.331 216 W C -1.216 175.509 176.519 0.343 0.000 1.021 216 W CA -0.541 57.020 57.345 0.360 0.000 1.259 216 W CB 1.563 31.322 29.460 0.498 0.000 1.323 216 W HN -0.106 nan 8.180 nan 0.000 0.432 217 E N 4.155 124.391 120.200 0.059 0.000 2.182 217 E HA 0.655 5.005 4.350 0.000 0.000 0.258 217 E C -0.647 175.734 176.600 -0.365 0.000 0.879 217 E CA -0.159 56.269 56.400 0.046 0.000 0.754 217 E CB 1.801 31.665 29.700 0.274 0.000 1.162 217 E HN 0.479 nan 8.360 nan 0.000 0.419 218 A N 3.370 125.915 122.820 -0.459 0.000 2.586 218 A HA 0.677 4.997 4.320 0.000 0.000 0.290 218 A C -1.057 176.353 177.584 -0.290 0.000 1.086 218 A CA -0.849 50.850 52.037 -0.563 0.000 0.665 218 A CB 1.337 19.612 19.000 -1.207 0.000 1.279 218 A HN 0.621 nan 8.150 nan 0.000 0.423 219 N N -1.521 117.058 118.700 -0.201 0.000 3.387 219 N HA 0.446 5.186 4.740 0.000 0.000 0.322 219 N C 0.584 176.065 175.510 -0.049 0.000 1.588 219 N CA 0.116 53.083 53.050 -0.138 0.000 0.778 219 N CB 0.312 38.656 38.487 -0.239 0.000 1.883 219 N HN 0.779 nan 8.380 nan 0.000 0.628 220 S N -1.236 114.383 115.700 -0.136 0.000 2.515 220 S HA 0.062 4.532 4.470 0.000 0.000 0.231 220 S C 1.107 175.518 174.600 -0.315 0.000 0.987 220 S CA 0.308 58.370 58.200 -0.230 0.000 0.936 220 S CB -0.495 62.573 63.200 -0.220 0.000 0.766 220 S HN 0.481 nan 8.310 nan 0.000 0.528 221 I N 0.638 121.089 120.570 -0.199 0.000 2.685 221 I HA 0.258 4.428 4.170 0.000 0.000 0.251 221 I C 0.749 176.834 176.117 -0.053 0.000 1.102 221 I CA 0.453 61.631 61.300 -0.203 0.000 1.442 221 I CB -1.106 36.760 38.000 -0.223 0.000 1.194 221 I HN 0.237 nan 8.210 nan 0.000 0.448 222 S N 0.136 115.818 115.700 -0.031 0.000 2.627 222 S HA 0.585 5.055 4.470 0.000 0.000 0.283 222 S C -0.927 173.524 174.600 -0.249 0.000 1.127 222 S CA -0.630 57.527 58.200 -0.073 0.000 0.863 222 S CB 2.886 65.947 63.200 -0.233 0.000 1.121 222 S HN 0.337 nan 8.310 nan 0.000 0.479 223 E N -0.318 119.623 120.200 -0.432 0.000 2.352 223 E HA 0.815 5.165 4.350 0.000 0.000 0.280 223 E C -1.226 175.209 176.600 -0.275 0.000 0.930 223 E CA -1.071 54.943 56.400 -0.644 0.000 0.765 223 E CB 1.455 30.393 29.700 -1.270 0.000 1.219 223 E HN 0.693 nan 8.360 nan 0.000 0.434 224 A N 1.887 124.608 122.820 -0.165 0.000 2.498 224 A HA 0.778 5.098 4.320 0.000 0.000 0.298 224 A C -1.832 175.862 177.584 0.184 0.000 1.075 224 A CA -0.922 51.169 52.037 0.089 0.000 0.714 224 A CB 1.581 20.677 19.000 0.161 0.000 1.299 224 A HN 0.713 nan 8.150 nan 0.000 0.407 225 L N 1.072 122.443 121.223 0.248 0.000 2.349 225 L HA 0.829 5.170 4.340 0.000 0.000 0.278 225 L C -0.923 176.068 176.870 0.201 0.000 0.996 225 L CA 0.317 55.306 54.840 0.248 0.000 0.825 225 L CB 1.931 44.105 42.059 0.192 0.000 1.243 225 L HN 0.615 nan 8.230 nan 0.000 0.412 226 T N 6.192 120.858 114.554 0.187 0.000 3.170 226 T HA 0.476 4.826 4.350 0.000 0.000 0.315 226 T C -2.979 171.748 174.700 0.045 0.000 0.967 226 T CA -0.768 61.383 62.100 0.085 0.000 1.024 226 T CB 1.750 70.679 68.868 0.102 0.000 1.018 226 T HN 0.431 nan 8.240 nan 0.000 0.449 227 P HA 0.344 nan 4.420 nan 0.000 0.290 227 P C -1.049 176.061 177.300 -0.317 0.000 1.276 227 P CA -0.500 62.285 63.100 -0.525 0.000 0.808 227 P CB 0.865 32.026 31.700 -0.899 0.000 0.966 228 H N 3.672 122.612 119.070 -0.218 0.000 2.800 228 H HA 0.323 4.879 4.556 0.000 0.000 0.322 228 H C -2.228 173.221 175.328 0.202 0.000 0.979 228 H CA -1.759 54.333 56.048 0.074 0.000 1.277 228 H CB 2.481 32.289 29.762 0.078 0.000 1.484 228 H HN 0.353 nan 8.280 nan 0.000 0.512 229 P HA 0.290 nan 4.420 nan 0.000 0.282 229 P C -0.513 176.868 177.300 0.136 0.000 1.259 229 P CA -0.438 62.801 63.100 0.232 0.000 0.826 229 P CB 1.626 33.334 31.700 0.013 0.000 1.064 230 c N 0.111 118.771 118.600 0.100 0.000 2.888 230 c HA 0.328 4.898 4.570 0.000 0.000 0.308 230 c C 2.076 176.181 174.090 0.026 0.000 1.213 230 c CA -0.032 56.331 56.329 0.057 0.000 1.461 230 c CB 1.254 43.795 42.510 0.052 0.000 1.934 230 c HN 0.726 nan 8.230 nan 0.000 0.474 231 T N -1.364 113.198 114.554 0.014 0.000 2.881 231 T HA -0.068 4.282 4.350 0.000 0.000 0.270 231 T C 0.626 175.326 174.700 -0.000 0.000 1.068 231 T CA 1.486 63.587 62.100 0.002 0.000 1.131 231 T CB -0.336 68.534 68.868 0.002 0.000 0.871 231 T HN 0.693 nan 8.240 nan 0.000 0.479 232 T N 1.468 116.023 114.554 0.002 0.000 2.786 232 T HA 0.511 4.861 4.350 0.000 0.000 0.283 232 T C 1.207 175.904 174.700 -0.004 0.000 0.992 232 T CA -0.660 61.438 62.100 -0.004 0.000 0.954 232 T CB 1.979 70.844 68.868 -0.004 0.000 0.934 232 T HN -0.052 nan 8.240 nan 0.000 0.440 233 V N 3.008 122.914 119.914 -0.013 0.000 2.233 233 V HA 0.002 4.122 4.120 0.000 0.000 0.247 233 V C 1.871 177.951 176.094 -0.024 0.000 1.050 233 V CA 2.009 64.296 62.300 -0.022 0.000 1.010 233 V CB -0.876 30.922 31.823 -0.043 0.000 0.637 233 V HN 0.931 nan 8.190 nan 0.000 0.444 234 G N -1.373 107.412 108.800 -0.025 0.000 2.543 234 G HA2 0.304 4.264 3.960 0.000 0.000 0.290 234 G HA3 0.304 4.264 3.960 0.000 0.000 0.290 234 G C -0.361 174.526 174.900 -0.022 0.000 1.310 234 G CA -0.309 44.775 45.100 -0.027 0.000 1.025 234 G HN 0.195 nan 8.290 nan 0.000 0.502 235 Q N 0.135 119.921 119.800 -0.024 0.000 2.283 235 Q HA 0.025 4.365 4.340 0.000 0.000 0.301 235 Q C -0.436 175.566 176.000 0.004 0.000 1.063 235 Q CA 0.962 56.752 55.803 -0.021 0.000 0.952 235 Q CB 0.387 29.120 28.738 -0.008 0.000 1.166 235 Q HN 0.644 nan 8.270 nan 0.000 0.381 236 E N 4.389 124.583 120.200 -0.011 0.000 2.321 236 E HA 0.288 4.638 4.350 0.000 0.000 0.281 236 E C -1.159 175.420 176.600 -0.035 0.000 0.910 236 E CA -0.540 55.856 56.400 -0.007 0.000 0.770 236 E CB 1.343 31.038 29.700 -0.007 0.000 1.225 236 E HN 0.738 nan 8.360 nan 0.000 0.417 237 I N 3.852 124.386 120.570 -0.059 0.000 2.696 237 I HA 0.209 4.379 4.170 0.000 0.000 0.284 237 I C -0.166 175.890 176.117 -0.101 0.000 1.129 237 I CA -0.130 61.104 61.300 -0.109 0.000 1.410 237 I CB 0.210 38.087 38.000 -0.204 0.000 1.399 237 I HN 0.743 nan 8.210 nan 0.000 0.579 238 c N 5.091 123.636 118.600 -0.092 0.000 2.889 238 c HA 0.647 5.217 4.570 0.000 0.000 0.307 238 c C -0.869 173.198 174.090 -0.039 0.000 1.251 238 c CA -0.888 55.408 56.329 -0.056 0.000 1.593 238 c CB 1.633 44.133 42.510 -0.017 0.000 2.104 238 c HN 0.671 nan 8.230 nan 0.000 0.476 239 E N 1.348 121.546 120.200 -0.004 0.000 2.133 239 E HA 0.504 4.854 4.350 0.000 0.000 0.274 239 E C 1.037 177.683 176.600 0.076 0.000 0.930 239 E CA 0.900 57.342 56.400 0.069 0.000 0.770 239 E CB 1.341 31.067 29.700 0.044 0.000 1.104 239 E HN 1.424 nan 8.360 nan 0.000 0.403 240 G N 5.030 113.892 108.800 0.104 0.000 2.661 240 G HA2 -0.394 3.567 3.960 0.000 0.000 0.327 240 G HA3 -0.394 3.567 3.960 0.000 0.000 0.327 240 G C 0.651 175.576 174.900 0.041 0.000 1.320 240 G CA 0.597 45.734 45.100 0.061 0.000 0.997 240 G HN 0.597 nan 8.290 nan 0.000 0.543 241 D N 1.411 121.829 120.400 0.031 0.000 2.350 241 D HA 0.015 4.655 4.640 0.000 0.000 0.216 241 D C 2.374 178.687 176.300 0.021 0.000 0.968 241 D CA 1.380 55.393 54.000 0.022 0.000 0.894 241 D CB -0.785 40.026 40.800 0.019 0.000 0.909 241 D HN 0.612 nan 8.370 nan 0.000 0.520 242 G N 0.043 108.858 108.800 0.025 0.000 2.598 242 G HA2 -0.192 3.768 3.960 0.000 0.000 0.215 242 G HA3 -0.192 3.768 3.960 0.000 0.000 0.215 242 G C 1.765 176.678 174.900 0.020 0.000 1.131 242 G CA 0.219 45.333 45.100 0.023 0.000 0.785 242 G HN 0.302 nan 8.290 nan 0.000 0.539 243 c N -0.288 118.324 118.600 0.020 0.000 2.435 243 c HA 0.384 4.954 4.570 0.000 0.000 0.279 243 c C 2.217 176.313 174.090 0.010 0.000 1.321 243 c CA 0.436 56.775 56.329 0.017 0.000 1.752 243 c CB -1.134 41.391 42.510 0.025 0.000 1.959 243 c HN 0.862 nan 8.230 nan 0.000 0.500 244 G N -0.261 108.540 108.800 0.000 0.000 2.569 244 G HA2 0.303 4.263 3.960 0.000 0.000 0.259 244 G HA3 0.303 4.263 3.960 0.000 0.000 0.259 244 G C 0.336 175.202 174.900 -0.055 0.000 1.263 244 G CA -0.172 44.908 45.100 -0.034 0.000 0.928 244 G HN 1.986 nan 8.290 nan 0.000 0.572 245 G N -3.608 105.125 108.800 -0.112 0.000 2.855 245 G HA2 0.157 4.117 3.960 0.000 0.000 0.352 245 G HA3 0.157 4.117 3.960 0.000 0.000 0.352 245 G C 0.992 175.748 174.900 -0.240 0.000 1.415 245 G CA 0.868 45.883 45.100 -0.143 0.000 0.871 245 G HN 2.062 nan 8.290 nan 0.000 0.543 246 T N 0.071 114.389 114.554 -0.394 0.000 2.778 246 T HA -0.160 4.190 4.350 0.000 0.000 0.269 246 T C 1.890 176.109 174.700 -0.802 0.000 1.050 246 T CA 2.752 64.451 62.100 -0.668 0.000 1.137 246 T CB -0.261 68.003 68.868 -1.007 0.000 0.860 246 T HN 0.489 nan 8.240 nan 0.000 0.468 247 Y N 1.338 121.422 120.300 -0.359 0.000 2.529 247 Y HA 0.312 4.863 4.550 0.000 0.000 0.290 247 Y C 1.266 177.083 175.900 -0.138 0.000 1.177 247 Y CA -0.418 57.507 58.100 -0.291 0.000 1.305 247 Y CB 0.010 38.328 38.460 -0.237 0.000 1.047 247 Y HN 0.044 nan 8.280 nan 0.000 0.522 248 S N -0.575 115.106 115.700 -0.031 0.000 2.664 248 S HA 0.138 4.608 4.470 0.000 0.000 0.304 248 S C 0.133 174.714 174.600 -0.032 0.000 1.099 248 S CA -0.763 57.430 58.200 -0.012 0.000 1.003 248 S CB 1.651 64.844 63.200 -0.012 0.000 1.092 248 S HN 0.088 nan 8.310 nan 0.000 0.525 249 D N 1.267 121.661 120.400 -0.010 0.000 2.117 249 D HA -0.028 4.612 4.640 0.000 0.000 0.198 249 D C 0.401 176.685 176.300 -0.026 0.000 0.982 249 D CA 1.171 55.167 54.000 -0.007 0.000 0.828 249 D CB 0.069 40.874 40.800 0.008 0.000 0.967 249 D HN 0.324 nan 8.370 nan 0.000 0.464 250 N N 0.141 118.825 118.700 -0.027 0.000 2.485 250 N HA 0.051 4.791 4.740 0.000 0.000 0.243 250 N C 0.740 176.186 175.510 -0.107 0.000 0.987 250 N CA -0.282 52.747 53.050 -0.036 0.000 0.940 250 N CB 0.583 39.078 38.487 0.013 0.000 1.122 250 N HN 0.071 nan 8.380 nan 0.000 0.509 251 R N 2.533 122.883 120.500 -0.249 0.000 2.189 251 R HA -0.075 4.265 4.340 0.000 0.000 0.223 251 R C -0.298 175.727 176.300 -0.459 0.000 1.092 251 R CA 1.002 56.858 56.100 -0.406 0.000 0.989 251 R CB -0.310 29.649 30.300 -0.568 0.000 0.876 251 R HN 0.355 nan 8.270 nan 0.000 0.457 252 Y N 2.258 122.563 120.300 0.008 0.000 2.714 252 Y HA 0.395 4.945 4.550 0.000 0.000 0.333 252 Y C 1.133 177.040 175.900 0.012 0.000 1.220 252 Y CA -0.446 57.662 58.100 0.013 0.000 1.513 252 Y CB 0.344 38.814 38.460 0.016 0.000 1.435 252 Y HN 0.136 nan 8.280 nan 0.000 0.489 253 G N 0.497 109.348 108.800 0.085 0.000 2.553 253 G HA2 0.337 4.297 3.960 0.000 0.000 0.278 253 G HA3 0.337 4.297 3.960 0.000 0.000 0.278 253 G C 1.131 176.073 174.900 0.070 0.000 1.349 253 G CA -0.249 44.887 45.100 0.059 0.000 1.037 253 G HN 0.656 nan 8.290 nan 0.000 0.508 254 G N -2.131 106.696 108.800 0.045 0.000 2.712 254 G HA2 0.168 4.128 3.960 0.000 0.000 0.212 254 G HA3 0.168 4.128 3.960 0.000 0.000 0.212 254 G C 1.357 176.276 174.900 0.031 0.000 1.142 254 G CA 1.816 46.938 45.100 0.037 0.000 0.789 254 G HN 0.913 nan 8.290 nan 0.000 0.535 255 T N -4.044 110.529 114.554 0.032 0.000 3.028 255 T HA 0.210 4.560 4.350 0.000 0.000 0.250 255 T C 0.787 175.509 174.700 0.037 0.000 0.979 255 T CA -0.012 62.104 62.100 0.026 0.000 1.004 255 T CB 0.305 69.181 68.868 0.013 0.000 1.120 255 T HN 0.029 nan 8.240 nan 0.000 0.482 256 c N 2.525 121.153 118.600 0.048 0.000 2.470 256 c HA 0.772 5.342 4.570 0.000 0.000 0.341 256 c C -0.418 173.736 174.090 0.108 0.000 1.190 256 c CA -0.873 55.498 56.329 0.069 0.000 1.904 256 c CB 1.208 43.749 42.510 0.052 0.000 2.354 256 c HN 0.673 nan 8.230 nan 0.000 0.509 257 D N 1.899 122.388 120.400 0.149 0.000 2.359 257 D HA 0.295 4.935 4.640 0.000 0.000 0.230 257 D C -1.356 175.111 176.300 0.278 0.000 1.118 257 D CA -1.735 52.387 54.000 0.204 0.000 0.844 257 D CB 1.113 42.022 40.800 0.183 0.000 1.059 257 D HN 0.245 nan 8.370 nan 0.000 0.493 258 P HA 0.007 nan 4.420 nan 0.000 0.231 258 P C 0.105 177.515 177.300 0.185 0.000 1.168 258 P CA 0.457 63.632 63.100 0.125 0.000 0.779 258 P CB 0.764 32.428 31.700 -0.059 0.000 0.844 259 D N 0.016 120.526 120.400 0.184 0.000 2.214 259 D HA 0.179 4.819 4.640 0.000 0.000 0.217 259 D C 1.381 177.592 176.300 -0.148 0.000 0.973 259 D CA 1.555 55.602 54.000 0.079 0.000 0.880 259 D CB -0.658 40.224 40.800 0.136 0.000 1.031 259 D HN 0.173 nan 8.370 nan 0.000 0.468 260 G N -0.318 108.329 108.800 -0.255 0.000 2.756 260 G HA2 -0.224 3.736 3.960 0.000 0.000 0.678 260 G HA3 -0.224 3.736 3.960 0.000 0.000 0.678 260 G C -0.235 174.419 174.900 -0.410 0.000 1.349 260 G CA -0.407 44.358 45.100 -0.558 0.000 0.847 260 G HN 0.499 nan 8.290 nan 0.000 0.548 261 c N 2.657 120.843 118.600 -0.690 0.000 2.136 261 c HA 0.559 5.129 4.570 0.000 0.000 0.381 261 c C 0.642 174.582 174.090 -0.250 0.000 1.039 261 c CA -0.472 55.379 56.329 -0.795 0.000 1.491 261 c CB -2.116 39.489 42.510 -1.508 0.000 1.663 261 c HN 0.811 nan 8.230 nan 0.000 0.470 262 D N 2.648 122.995 120.400 -0.087 0.000 2.341 262 D HA 0.076 4.716 4.640 0.000 0.000 0.245 262 D C -0.495 175.956 176.300 0.251 0.000 1.106 262 D CA -0.201 53.855 54.000 0.094 0.000 0.905 262 D CB 0.942 41.811 40.800 0.115 0.000 1.202 262 D HN 0.695 nan 8.370 nan 0.000 0.426 263 W N 3.174 124.512 121.300 0.062 0.000 2.521 263 W HA 0.241 4.901 4.660 0.000 0.000 0.310 263 W C -1.483 175.075 176.519 0.064 0.000 1.000 263 W CA -0.827 56.530 57.345 0.020 0.000 1.353 263 W CB 0.762 30.119 29.460 -0.172 0.000 1.276 263 W HN 0.379 nan 8.180 nan 0.000 0.417 264 N N 7.229 126.063 118.700 0.224 0.000 2.479 264 N HA 0.312 5.052 4.740 0.000 0.000 0.261 264 N C -1.931 173.700 175.510 0.202 0.000 0.979 264 N CA -1.994 51.191 53.050 0.225 0.000 0.930 264 N CB 2.436 41.016 38.487 0.155 0.000 1.172 264 N HN 0.010 nan 8.380 nan 0.000 0.499 265 P HA -0.160 nan 4.420 nan 0.000 0.216 265 P C 0.890 178.320 177.300 0.217 0.000 1.154 265 P CA 1.199 64.460 63.100 0.268 0.000 0.865 265 P CB 0.049 31.941 31.700 0.320 0.000 0.789 266 Y N 0.367 120.749 120.300 0.137 0.000 2.145 266 Y HA -0.163 4.387 4.550 0.000 0.000 0.286 266 Y C 2.678 178.621 175.900 0.072 0.000 1.145 266 Y CA 1.554 59.722 58.100 0.113 0.000 1.148 266 Y CB -0.555 37.963 38.460 0.097 0.000 0.981 266 Y HN -0.269 nan 8.280 nan 0.000 0.507 267 R N 0.028 120.721 120.500 0.320 0.000 2.120 267 R HA -0.138 4.203 4.340 0.000 0.000 0.234 267 R C 1.803 178.208 176.300 0.174 0.000 1.123 267 R CA 1.574 57.800 56.100 0.210 0.000 0.975 267 R CB -0.402 29.994 30.300 0.160 0.000 0.866 267 R HN 0.428 nan 8.270 nan 0.000 0.446 268 L N -1.063 120.227 121.223 0.112 0.000 2.599 268 L HA 0.151 4.491 4.340 0.000 0.000 0.230 268 L C 1.307 178.205 176.870 0.047 0.000 1.141 268 L CA 0.706 55.579 54.840 0.055 0.000 0.877 268 L CB 0.425 42.380 42.059 -0.174 0.000 1.009 268 L HN 0.635 nan 8.230 nan 0.000 0.447 269 G N -0.537 108.278 108.800 0.025 0.000 2.336 269 G HA2 -0.236 3.724 3.960 0.000 0.000 0.194 269 G HA3 -0.236 3.724 3.960 0.000 0.000 0.194 269 G C 0.189 175.048 174.900 -0.069 0.000 0.999 269 G CA -0.426 44.660 45.100 -0.023 0.000 0.669 269 G HN 0.242 nan 8.290 nan 0.000 0.482 270 N N 1.981 120.659 118.700 -0.037 0.000 2.645 270 N HA 0.355 5.095 4.740 0.000 0.000 0.233 270 N C 1.526 177.001 175.510 -0.057 0.000 1.058 270 N CA 0.692 53.735 53.050 -0.011 0.000 0.942 270 N CB 0.907 39.429 38.487 0.058 0.000 1.210 270 N HN 0.376 nan 8.380 nan 0.000 0.512 271 T N -1.309 113.111 114.554 -0.223 0.000 3.129 271 T HA 0.096 4.446 4.350 0.000 0.000 0.251 271 T C 0.902 175.637 174.700 0.059 0.000 1.117 271 T CA 0.194 62.061 62.100 -0.389 0.000 1.034 271 T CB 0.062 68.583 68.868 -0.579 0.000 0.968 271 T HN 0.181 nan 8.240 nan 0.000 0.526 272 S N -0.234 115.530 115.700 0.107 0.000 2.559 272 S HA 0.338 4.808 4.470 0.000 0.000 0.226 272 S C 0.652 175.435 174.600 0.303 0.000 1.000 272 S CA -0.708 57.553 58.200 0.102 0.000 0.948 272 S CB -0.218 62.955 63.200 -0.044 0.000 0.870 272 S HN 0.496 nan 8.310 nan 0.000 0.497 273 F N 1.587 121.658 119.950 0.202 0.000 2.187 273 F HA 0.288 4.815 4.527 0.000 0.000 0.295 273 F C 0.298 176.211 175.800 0.189 0.000 1.091 273 F CA 0.384 58.463 58.000 0.132 0.000 1.308 273 F CB 0.159 39.204 39.000 0.075 0.000 1.030 273 F HN 0.211 nan 8.300 nan 0.000 0.487 274 Y N 0.640 120.909 120.300 -0.052 0.000 2.346 274 Y HA 0.575 5.125 4.550 0.000 0.000 0.332 274 Y C -0.268 175.254 175.900 -0.630 0.000 0.985 274 Y CA -0.337 57.545 58.100 -0.363 0.000 1.112 274 Y CB 1.130 39.454 38.460 -0.227 0.000 1.170 274 Y HN 0.200 nan 8.280 nan 0.000 0.447 275 G N 5.380 113.360 108.800 -1.367 0.000 2.356 275 G HA2 0.298 4.258 3.960 0.000 0.000 0.294 275 G HA3 0.298 4.258 3.960 0.000 0.000 0.294 275 G C -3.542 170.604 174.900 -1.257 0.000 1.423 275 G CA -1.278 42.611 45.100 -2.017 0.000 0.806 275 G HN 0.290 nan 8.290 nan 0.000 0.527 276 P HA 0.511 nan 4.420 nan 0.000 0.282 276 P C 0.580 177.906 177.300 0.044 0.000 1.262 276 P CA 1.182 64.128 63.100 -0.257 0.000 0.773 276 P CB 1.164 32.750 31.700 -0.190 0.000 0.879 277 G N 2.904 111.725 108.800 0.034 0.000 2.603 277 G HA2 -0.145 3.815 3.960 0.000 0.000 0.686 277 G HA3 -0.145 3.815 3.960 0.000 0.000 0.686 277 G C 0.699 175.666 174.900 0.111 0.000 1.286 277 G CA -0.011 45.139 45.100 0.084 0.000 0.871 277 G HN 0.498 nan 8.290 nan 0.000 0.568 278 S N -1.180 114.550 115.700 0.051 0.000 2.555 278 S HA 0.094 4.565 4.470 0.000 0.000 0.230 278 S C 2.219 176.811 174.600 -0.014 0.000 0.978 278 S CA 1.638 59.851 58.200 0.022 0.000 0.934 278 S CB -0.103 63.100 63.200 0.006 0.000 0.766 278 S HN 2.188 nan 8.310 nan 0.000 0.533 279 S N -0.092 115.573 115.700 -0.058 0.000 2.603 279 S HA 0.317 4.787 4.470 0.000 0.000 0.220 279 S C -0.044 174.305 174.600 -0.420 0.000 0.967 279 S CA -0.670 57.383 58.200 -0.245 0.000 0.920 279 S CB -0.624 62.366 63.200 -0.350 0.000 0.773 279 S HN 0.408 nan 8.310 nan 0.000 0.529 280 F N 0.886 120.779 119.950 -0.094 0.000 2.507 280 F HA 0.464 4.991 4.527 0.000 0.000 0.327 280 F C 1.761 177.439 175.800 -0.202 0.000 1.068 280 F CA -0.956 56.962 58.000 -0.136 0.000 0.965 280 F CB 1.224 40.116 39.000 -0.179 0.000 1.192 280 F HN -0.144 nan 8.300 nan 0.000 0.476 281 T N 1.319 115.825 114.554 -0.079 0.000 2.684 281 T HA -0.068 4.282 4.350 0.000 0.000 0.267 281 T C 0.651 175.036 174.700 -0.526 0.000 1.036 281 T CA 1.188 63.088 62.100 -0.334 0.000 1.148 281 T CB -0.169 68.478 68.868 -0.368 0.000 0.863 281 T HN 0.209 nan 8.240 nan 0.000 0.436 282 L N 2.097 122.976 121.223 -0.574 0.000 2.298 282 L HA 0.386 4.726 4.340 0.000 0.000 0.284 282 L C -0.620 176.057 176.870 -0.322 0.000 1.013 282 L CA -0.887 53.671 54.840 -0.469 0.000 0.824 282 L CB 1.425 43.118 42.059 -0.610 0.000 1.221 282 L HN 0.022 nan 8.230 nan 0.000 0.418 283 D N 2.018 122.302 120.400 -0.193 0.000 2.365 283 D HA 0.036 4.676 4.640 0.000 0.000 0.237 283 D C 1.270 177.432 176.300 -0.231 0.000 1.190 283 D CA -0.246 53.655 54.000 -0.164 0.000 0.867 283 D CB 1.390 42.153 40.800 -0.062 0.000 1.050 283 D HN 0.606 nan 8.370 nan 0.000 0.491 284 T N -0.364 113.958 114.554 -0.387 0.000 3.163 284 T HA -0.120 4.230 4.350 0.000 0.000 0.260 284 T C 1.497 176.071 174.700 -0.211 0.000 1.156 284 T CA 0.972 62.844 62.100 -0.379 0.000 1.072 284 T CB -0.458 68.028 68.868 -0.636 0.000 0.937 284 T HN 0.389 nan 8.240 nan 0.000 0.528 285 T N -1.687 112.774 114.554 -0.154 0.000 3.100 285 T HA 0.282 4.632 4.350 0.000 0.000 0.253 285 T C 0.451 175.114 174.700 -0.063 0.000 1.118 285 T CA -0.245 61.798 62.100 -0.095 0.000 1.058 285 T CB -0.110 68.716 68.868 -0.069 0.000 0.953 285 T HN 0.402 nan 8.240 nan 0.000 0.515 286 K N 0.720 121.083 120.400 -0.062 0.000 2.385 286 K HA 0.492 4.812 4.320 0.000 0.000 0.248 286 K C -0.695 175.893 176.600 -0.020 0.000 0.955 286 K CA -0.996 55.273 56.287 -0.031 0.000 0.816 286 K CB 2.298 34.787 32.500 -0.018 0.000 1.250 286 K HN -0.006 nan 8.250 nan 0.000 0.434 287 K N 2.442 122.840 120.400 -0.003 0.000 2.414 287 K HA 0.161 4.481 4.320 0.000 0.000 0.272 287 K C -0.625 175.983 176.600 0.013 0.000 0.993 287 K CA -0.051 56.240 56.287 0.007 0.000 0.964 287 K CB 0.263 32.770 32.500 0.011 0.000 0.925 287 K HN 0.550 nan 8.250 nan 0.000 0.487 288 L N -0.613 120.615 121.223 0.008 0.000 2.359 288 L HA 0.597 4.937 4.340 0.000 0.000 0.256 288 L C -0.956 175.868 176.870 -0.076 0.000 1.026 288 L CA -1.012 53.837 54.840 0.016 0.000 0.828 288 L CB 2.249 44.353 42.059 0.076 0.000 1.406 288 L HN 0.378 nan 8.230 nan 0.000 0.413 289 T N 1.193 115.708 114.554 -0.064 0.000 2.794 289 T HA 0.642 4.992 4.350 0.000 0.000 0.280 289 T C -0.487 174.042 174.700 -0.285 0.000 0.987 289 T CA -0.411 61.569 62.100 -0.201 0.000 0.993 289 T CB 1.714 70.522 68.868 -0.099 0.000 0.939 289 T HN 0.439 nan 8.240 nan 0.000 0.449 290 V N 4.095 123.615 119.914 -0.656 0.000 2.409 290 V HA 0.512 4.632 4.120 0.000 0.000 0.291 290 V C -0.352 175.362 176.094 -0.634 0.000 1.020 290 V CA -0.769 61.096 62.300 -0.724 0.000 0.848 290 V CB 1.683 32.851 31.823 -1.092 0.000 0.990 290 V HN 0.703 nan 8.190 nan 0.000 0.430 291 V N 3.744 123.263 119.914 -0.659 0.000 2.448 291 V HA 0.571 4.691 4.120 0.000 0.000 0.295 291 V C 0.041 175.873 176.094 -0.435 0.000 1.025 291 V CA -0.306 61.637 62.300 -0.594 0.000 0.859 291 V CB 2.092 33.242 31.823 -1.122 0.000 0.988 291 V HN 0.921 nan 8.190 nan 0.000 0.431 292 T N 5.140 119.620 114.554 -0.124 0.000 2.809 292 T HA 0.520 4.870 4.350 0.000 0.000 0.284 292 T C -0.571 174.064 174.700 -0.108 0.000 0.992 292 T CA -0.571 61.455 62.100 -0.124 0.000 0.957 292 T CB 1.280 70.185 68.868 0.062 0.000 0.942 292 T HN 0.688 nan 8.240 nan 0.000 0.439 293 Q N 1.950 121.583 119.800 -0.277 0.000 2.316 293 Q HA 0.513 4.853 4.340 0.000 0.000 0.264 293 Q C -1.180 174.597 176.000 -0.371 0.000 0.987 293 Q CA -0.689 55.027 55.803 -0.145 0.000 0.852 293 Q CB 1.678 30.393 28.738 -0.038 0.000 1.287 293 Q HN 0.582 nan 8.270 nan 0.000 0.448 294 F N 1.944 121.927 119.950 0.055 0.000 2.310 294 F HA 0.167 4.694 4.527 0.000 0.000 0.365 294 F C 0.521 176.351 175.800 0.050 0.000 1.080 294 F CA -0.982 57.057 58.000 0.065 0.000 1.187 294 F CB 0.562 39.604 39.000 0.069 0.000 1.465 294 F HN 0.459 nan 8.300 nan 0.000 0.496 295 E N -1.002 119.274 120.200 0.126 0.000 2.404 295 E HA 0.077 4.427 4.350 0.000 0.000 0.261 295 E C 1.006 177.675 176.600 0.114 0.000 1.074 295 E CA 0.227 56.687 56.400 0.100 0.000 0.917 295 E CB 0.911 30.646 29.700 0.058 0.000 0.965 295 E HN 0.564 nan 8.360 nan 0.000 0.433 296 T N -0.473 114.133 114.554 0.087 0.000 2.946 296 T HA -0.237 4.113 4.350 0.000 0.000 0.271 296 T C 1.797 176.543 174.700 0.077 0.000 1.104 296 T CA 1.282 63.428 62.100 0.077 0.000 1.114 296 T CB -0.546 68.355 68.868 0.055 0.000 0.867 296 T HN 0.543 nan 8.240 nan 0.000 0.513 297 S N 0.832 116.579 115.700 0.078 0.000 2.447 297 S HA 0.293 4.763 4.470 0.000 0.000 0.233 297 S C 2.057 176.718 174.600 0.102 0.000 1.006 297 S CA 0.806 59.053 58.200 0.079 0.000 0.957 297 S CB -0.810 62.435 63.200 0.074 0.000 0.773 297 S HN 1.328 nan 8.310 nan 0.000 0.507 298 G N 0.299 109.175 108.800 0.127 0.000 2.201 298 G HA2 0.017 3.977 3.960 0.000 0.000 0.212 298 G HA3 0.017 3.977 3.960 0.000 0.000 0.212 298 G C 0.209 175.229 174.900 0.201 0.000 0.994 298 G CA -0.087 45.117 45.100 0.174 0.000 0.644 298 G HN 1.203 nan 8.290 nan 0.000 0.508 299 A N -0.010 122.896 122.820 0.144 0.000 2.304 299 A HA 0.795 5.115 4.320 0.000 0.000 0.271 299 A C 0.147 177.758 177.584 0.044 0.000 1.091 299 A CA -0.009 52.093 52.037 0.108 0.000 0.812 299 A CB 0.446 19.495 19.000 0.083 0.000 1.056 299 A HN 0.775 nan 8.150 nan 0.000 0.489 300 I N 1.950 122.498 120.570 -0.038 0.000 2.406 300 I HA 0.282 4.452 4.170 0.000 0.000 0.290 300 I C -0.389 175.573 176.117 -0.258 0.000 0.999 300 I CA -0.540 60.630 61.300 -0.216 0.000 1.124 300 I CB 1.686 39.542 38.000 -0.240 0.000 1.289 300 I HN 0.602 nan 8.210 nan 0.000 0.441 301 N N 4.970 123.501 118.700 -0.281 0.000 2.404 301 N HA 0.666 5.406 4.740 0.000 0.000 0.297 301 N C -0.914 174.439 175.510 -0.261 0.000 1.163 301 N CA -0.796 52.116 53.050 -0.231 0.000 0.864 301 N CB 2.553 40.971 38.487 -0.115 0.000 1.247 301 N HN 0.465 nan 8.380 nan 0.000 0.510 302 R N 0.724 121.087 120.500 -0.229 0.000 2.604 302 R HA 0.414 4.754 4.340 0.000 0.000 0.270 302 R C -2.007 174.204 176.300 -0.149 0.000 1.052 302 R CA -0.683 55.251 56.100 -0.277 0.000 0.902 302 R CB 0.570 30.648 30.300 -0.370 0.000 1.233 302 R HN 0.618 nan 8.270 nan 0.000 0.455 303 Y N 0.465 120.560 120.300 -0.342 0.000 2.597 303 Y HA 0.743 5.293 4.550 0.000 0.000 0.340 303 Y C -1.873 173.829 175.900 -0.331 0.000 1.097 303 Y CA -1.269 56.718 58.100 -0.189 0.000 1.037 303 Y CB 1.226 39.660 38.460 -0.043 0.000 1.305 303 Y HN 0.486 nan 8.280 nan 0.000 0.463 304 Y N 0.444 120.967 120.300 0.372 0.000 2.570 304 Y HA 0.794 5.344 4.550 0.000 0.000 0.345 304 Y C -0.953 175.154 175.900 0.344 0.000 1.014 304 Y CA -1.570 56.689 58.100 0.265 0.000 1.063 304 Y CB 2.361 41.038 38.460 0.363 0.000 1.272 304 Y HN 0.584 nan 8.280 nan 0.000 0.477 305 V N 1.649 121.783 119.914 0.367 0.000 2.686 305 V HA 0.527 4.647 4.120 0.000 0.000 0.306 305 V C -1.127 175.098 176.094 0.220 0.000 1.065 305 V CA -0.849 61.605 62.300 0.255 0.000 0.894 305 V CB 1.887 33.804 31.823 0.158 0.000 1.004 305 V HN 0.779 nan 8.190 nan 0.000 0.424 306 Q N 3.308 123.247 119.800 0.232 0.000 2.268 306 Q HA 0.414 4.754 4.340 0.000 0.000 0.266 306 Q C -0.356 175.730 176.000 0.143 0.000 1.006 306 Q CA -0.503 55.410 55.803 0.183 0.000 0.824 306 Q CB 1.383 30.246 28.738 0.209 0.000 1.306 306 Q HN 0.771 nan 8.270 nan 0.000 0.424 307 N N 2.477 121.228 118.700 0.085 0.000 2.725 307 N HA -0.242 4.498 4.740 0.000 0.000 0.249 307 N C 0.525 176.060 175.510 0.041 0.000 1.103 307 N CA 1.706 54.793 53.050 0.061 0.000 0.707 307 N CB -1.363 37.166 38.487 0.070 0.000 1.043 307 N HN 1.115 nan 8.380 nan 0.000 0.553 308 G N -2.668 106.151 108.800 0.033 0.000 2.234 308 G HA2 -0.346 3.614 3.960 0.000 0.000 0.260 308 G HA3 -0.346 3.614 3.960 0.000 0.000 0.260 308 G C 0.052 174.928 174.900 -0.040 0.000 0.987 308 G CA 0.389 45.492 45.100 0.004 0.000 0.625 308 G HN 0.545 nan 8.290 nan 0.000 0.532 309 V N 2.039 121.915 119.914 -0.063 0.000 2.498 309 V HA 0.562 4.682 4.120 0.000 0.000 0.279 309 V C 0.730 176.553 176.094 -0.451 0.000 1.048 309 V CA 0.205 62.353 62.300 -0.254 0.000 0.967 309 V CB 1.433 33.105 31.823 -0.252 0.000 0.988 309 V HN 0.284 nan 8.190 nan 0.000 0.473 310 T N 5.884 120.145 114.554 -0.488 0.000 2.837 310 T HA 0.679 5.029 4.350 0.000 0.000 0.285 310 T C -0.711 173.665 174.700 -0.540 0.000 0.984 310 T CA 0.063 61.957 62.100 -0.343 0.000 1.049 310 T CB 0.445 69.204 68.868 -0.182 0.000 0.947 310 T HN 0.365 nan 8.240 nan 0.000 0.472 311 F N 1.664 121.782 119.950 0.279 0.000 2.539 311 F HA 0.444 4.971 4.527 0.000 0.000 0.328 311 F C 0.294 176.331 175.800 0.395 0.000 1.148 311 F CA -1.261 56.939 58.000 0.333 0.000 0.940 311 F CB 1.764 41.048 39.000 0.474 0.000 1.194 311 F HN 0.349 nan 8.300 nan 0.000 0.438 312 Q N 1.438 121.465 119.800 0.378 0.000 2.471 312 Q HA 0.188 4.528 4.340 0.000 0.000 0.223 312 Q C -0.217 175.945 176.000 0.270 0.000 1.045 312 Q CA -0.295 55.667 55.803 0.264 0.000 0.956 312 Q CB 0.671 29.474 28.738 0.110 0.000 1.249 312 Q HN 0.585 nan 8.270 nan 0.000 0.549 313 Q N 2.100 121.980 119.800 0.133 0.000 2.286 313 Q HA 0.168 4.508 4.340 0.000 0.000 0.290 313 Q C -2.264 173.694 176.000 -0.070 0.000 1.049 313 Q CA -0.950 54.867 55.803 0.023 0.000 0.923 313 Q CB 0.535 29.110 28.738 -0.272 0.000 1.183 313 Q HN 0.357 nan 8.270 nan 0.000 0.383 314 P HA -0.024 nan 4.420 nan 0.000 0.267 314 P C -0.903 176.458 177.300 0.103 0.000 1.200 314 P CA -0.032 62.984 63.100 -0.140 0.000 0.772 314 P CB 0.560 32.045 31.700 -0.357 0.000 0.855 315 N N 0.912 119.670 118.700 0.097 0.000 2.479 315 N HA 0.346 5.087 4.740 0.000 0.000 0.257 315 N C -0.246 175.376 175.510 0.185 0.000 1.232 315 N CA 0.320 53.466 53.050 0.159 0.000 0.920 315 N CB 0.258 38.792 38.487 0.079 0.000 1.105 315 N HN 0.362 nan 8.380 nan 0.000 0.444 316 A N 1.170 124.137 122.820 0.245 0.000 2.449 316 A HA 0.520 4.840 4.320 0.000 0.000 0.302 316 A C -0.844 176.838 177.584 0.163 0.000 1.048 316 A CA -0.713 51.420 52.037 0.160 0.000 0.708 316 A CB 1.449 20.465 19.000 0.028 0.000 1.274 316 A HN 0.623 nan 8.150 nan 0.000 0.410 317 E N 0.672 120.930 120.200 0.097 0.000 2.191 317 E HA 0.523 4.873 4.350 0.000 0.000 0.263 317 E C -1.894 174.755 176.600 0.081 0.000 0.881 317 E CA -0.616 55.830 56.400 0.076 0.000 0.757 317 E CB 2.264 31.980 29.700 0.026 0.000 1.147 317 E HN 0.377 nan 8.360 nan 0.000 0.414 318 L N 3.000 124.295 121.223 0.120 0.000 2.555 318 L HA 0.473 4.813 4.340 0.000 0.000 0.264 318 L C 0.240 177.113 176.870 0.005 0.000 0.972 318 L CA 0.479 55.320 54.840 0.003 0.000 0.876 318 L CB 1.209 43.186 42.059 -0.138 0.000 1.216 318 L HN 0.744 nan 8.230 nan 0.000 0.415 319 G N 3.328 112.119 108.800 -0.015 0.000 2.556 319 G HA2 -0.361 3.599 3.960 0.000 0.000 0.283 319 G HA3 -0.361 3.599 3.960 0.000 0.000 0.283 319 G C 0.731 175.644 174.900 0.021 0.000 1.177 319 G CA 0.629 45.722 45.100 -0.010 0.000 0.978 319 G HN 1.421 nan 8.290 nan 0.000 0.554 320 S N -0.763 114.956 115.700 0.031 0.000 2.603 320 S HA 0.277 4.747 4.470 0.000 0.000 0.220 320 S C 0.810 175.445 174.600 0.058 0.000 0.967 320 S CA 1.083 59.303 58.200 0.034 0.000 0.920 320 S CB 0.025 63.243 63.200 0.029 0.000 0.773 320 S HN 1.191 nan 8.310 nan 0.000 0.529 321 Y N 2.381 122.672 120.300 -0.014 0.000 2.309 321 Y HA 0.545 5.095 4.550 0.000 0.000 0.327 321 Y C -0.064 175.860 175.900 0.039 0.000 1.172 321 Y CA -0.252 57.862 58.100 0.023 0.000 1.280 321 Y CB 1.004 39.482 38.460 0.030 0.000 1.234 321 Y HN 0.144 nan 8.280 nan 0.000 0.512 322 S N 3.960 119.091 115.700 -0.949 0.000 2.603 322 S HA 0.768 5.238 4.470 0.000 0.000 0.274 322 S C -0.641 173.509 174.600 -0.750 0.000 1.168 322 S CA 0.253 58.078 58.200 -0.626 0.000 0.963 322 S CB 0.562 63.611 63.200 -0.251 0.000 1.078 322 S HN 1.559 nan 8.310 nan 0.000 0.477 323 G N 3.570 112.134 108.800 -0.393 0.000 2.350 323 G HA2 0.136 4.096 3.960 0.000 0.000 0.282 323 G HA3 0.136 4.096 3.960 0.000 0.000 0.282 323 G C -0.740 174.326 174.900 0.277 0.000 1.314 323 G CA 0.039 45.087 45.100 -0.087 0.000 0.915 323 G HN 1.043 nan 8.290 nan 0.000 0.499 324 N N -0.831 117.991 118.700 0.204 0.000 2.160 324 N HA 0.206 4.946 4.740 0.000 0.000 0.226 324 N C 0.080 175.445 175.510 -0.243 0.000 1.256 324 N CA 0.407 53.507 53.050 0.082 0.000 0.890 324 N CB 1.162 39.647 38.487 -0.004 0.000 1.116 324 N HN 0.739 nan 8.380 nan 0.000 0.517 325 E N 1.065 121.263 120.200 -0.003 0.000 2.197 325 E HA 0.201 4.551 4.350 0.000 0.000 0.281 325 E C -0.985 175.588 176.600 -0.045 0.000 0.995 325 E CA -0.798 55.549 56.400 -0.088 0.000 0.808 325 E CB 1.022 30.745 29.700 0.038 0.000 1.093 325 E HN 0.259 nan 8.360 nan 0.000 0.394 326 L N 5.988 127.078 121.223 -0.223 0.000 2.385 326 L HA 0.214 4.554 4.340 0.000 0.000 0.285 326 L C -0.966 175.952 176.870 0.080 0.000 1.125 326 L CA -0.162 54.625 54.840 -0.088 0.000 0.890 326 L CB -0.453 41.506 42.059 -0.167 0.000 1.251 326 L HN 0.605 nan 8.230 nan 0.000 0.445 327 N N 0.777 119.588 118.700 0.185 0.000 3.038 327 N HA 0.296 5.036 4.740 0.000 0.000 0.307 327 N C 0.211 175.841 175.510 0.200 0.000 1.441 327 N CA -0.821 52.344 53.050 0.192 0.000 0.772 327 N CB 0.394 38.998 38.487 0.195 0.000 1.651 327 N HN 0.106 nan 8.380 nan 0.000 0.593 328 D N -0.309 120.200 120.400 0.183 0.000 2.116 328 D HA -0.157 4.483 4.640 0.000 0.000 0.193 328 D C 0.635 177.002 176.300 0.113 0.000 0.998 328 D CA 1.524 55.620 54.000 0.160 0.000 0.836 328 D CB -0.293 40.589 40.800 0.136 0.000 0.951 328 D HN 0.552 nan 8.370 nan 0.000 0.449 329 D N -0.737 119.751 120.400 0.148 0.000 2.149 329 D HA -0.172 4.468 4.640 0.000 0.000 0.198 329 D C 1.910 178.230 176.300 0.033 0.000 0.990 329 D CA 0.624 54.719 54.000 0.159 0.000 0.839 329 D CB -0.446 40.533 40.800 0.300 0.000 0.948 329 D HN 0.330 nan 8.370 nan 0.000 0.460 330 Y N 1.164 121.319 120.300 -0.242 0.000 2.133 330 Y HA -0.237 4.313 4.550 0.000 0.000 0.287 330 Y C 2.355 178.001 175.900 -0.424 0.000 1.134 330 Y CA 1.235 58.886 58.100 -0.748 0.000 1.133 330 Y CB -0.603 37.395 38.460 -0.770 0.000 0.987 330 Y HN -0.003 nan 8.280 nan 0.000 0.502 331 c N -0.044 118.302 118.600 -0.423 0.000 2.425 331 c HA -0.165 4.405 4.570 0.000 0.000 0.277 331 c C 2.611 176.492 174.090 -0.347 0.000 1.280 331 c CA 1.733 57.774 56.329 -0.479 0.000 1.744 331 c CB -1.494 40.875 42.510 -0.236 0.000 1.989 331 c HN 0.662 nan 8.230 nan 0.000 0.491 332 T N 1.090 115.528 114.554 -0.193 0.000 2.812 332 T HA -0.033 4.317 4.350 0.000 0.000 0.264 332 T C 2.170 176.751 174.700 -0.198 0.000 1.042 332 T CA 1.490 63.518 62.100 -0.120 0.000 1.140 332 T CB -0.338 68.509 68.868 -0.035 0.000 0.870 332 T HN 0.633 nan 8.240 nan 0.000 0.445 333 A N 1.361 124.017 122.820 -0.272 0.000 1.930 333 A HA -0.098 4.222 4.320 0.000 0.000 0.217 333 A C 2.207 179.520 177.584 -0.452 0.000 1.175 333 A CA 1.679 53.546 52.037 -0.282 0.000 0.627 333 A CB -0.531 18.341 19.000 -0.213 0.000 0.815 333 A HN 0.576 nan 8.150 nan 0.000 0.443 334 E N -0.046 119.728 120.200 -0.710 0.000 2.051 334 E HA -0.221 4.129 4.350 0.000 0.000 0.192 334 E C 1.888 178.200 176.600 -0.480 0.000 0.991 334 E CA 1.367 57.260 56.400 -0.845 0.000 0.799 334 E CB -0.143 28.944 29.700 -1.022 0.000 0.748 334 E HN 0.740 nan 8.360 nan 0.000 0.449 335 E N -0.058 119.954 120.200 -0.313 0.000 2.153 335 E HA -0.177 4.173 4.350 0.000 0.000 0.194 335 E C 1.970 178.506 176.600 -0.106 0.000 0.988 335 E CA 0.782 57.094 56.400 -0.147 0.000 0.811 335 E CB -0.070 29.574 29.700 -0.094 0.000 0.746 335 E HN 0.313 nan 8.360 nan 0.000 0.466 336 A N 1.383 124.121 122.820 -0.138 0.000 1.929 336 A HA -0.167 4.153 4.320 0.000 0.000 0.216 336 A C 1.981 179.525 177.584 -0.067 0.000 1.176 336 A CA 1.100 53.084 52.037 -0.088 0.000 0.628 336 A CB -0.068 18.880 19.000 -0.087 0.000 0.816 336 A HN 0.041 nan 8.150 nan 0.000 0.444 337 E N -0.752 119.371 120.200 -0.128 0.000 2.060 337 E HA 0.005 4.355 4.350 0.000 0.000 0.189 337 E C 1.604 178.323 176.600 0.198 0.000 0.974 337 E CA 0.806 57.181 56.400 -0.043 0.000 0.808 337 E CB -0.379 29.202 29.700 -0.197 0.000 0.768 337 E HN 0.596 nan 8.360 nan 0.000 0.453 338 F N 0.305 120.208 119.950 -0.078 0.000 2.569 338 F HA 0.316 4.843 4.527 0.000 0.000 0.295 338 F C 1.452 177.229 175.800 -0.038 0.000 1.115 338 F CA 0.697 58.665 58.000 -0.053 0.000 1.450 338 F CB -0.453 38.509 39.000 -0.063 0.000 1.107 338 F HN -0.001 nan 8.300 nan 0.000 0.563 339 G N -0.660 108.217 108.800 0.127 0.000 2.663 339 G HA2 0.451 4.411 3.960 0.000 0.000 0.686 339 G HA3 0.451 4.411 3.960 0.000 0.000 0.686 339 G C -0.147 174.773 174.900 0.034 0.000 1.288 339 G CA -0.377 44.758 45.100 0.058 0.000 0.836 339 G HN 1.139 nan 8.290 nan 0.000 0.584 340 G N -1.747 107.049 108.800 -0.007 0.000 2.662 340 G HA2 0.492 4.452 3.960 0.000 0.000 0.686 340 G HA3 0.492 4.452 3.960 0.000 0.000 0.686 340 G C 0.577 175.439 174.900 -0.064 0.000 1.271 340 G CA 0.833 45.904 45.100 -0.047 0.000 0.816 340 G HN 2.643 nan 8.290 nan 0.000 0.608 341 S N -1.680 113.953 115.700 -0.111 0.000 2.904 341 S HA 0.434 4.904 4.470 0.000 0.000 0.260 341 S C 1.731 176.290 174.600 -0.067 0.000 1.000 341 S CA 1.263 59.419 58.200 -0.074 0.000 1.274 341 S CB 0.570 63.719 63.200 -0.085 0.000 1.196 341 S HN 1.849 nan 8.310 nan 0.000 0.678 342 S N 1.477 117.118 115.700 -0.098 0.000 2.359 342 S HA -0.109 4.361 4.470 0.000 0.000 0.223 342 S C 1.392 176.042 174.600 0.084 0.000 1.039 342 S CA 1.770 59.957 58.200 -0.022 0.000 1.042 342 S CB -0.681 62.573 63.200 0.090 0.000 0.915 342 S HN 0.597 nan 8.310 nan 0.000 0.439 343 F N 2.531 122.461 119.950 -0.033 0.000 2.095 343 F HA -0.144 4.383 4.527 0.000 0.000 0.298 343 F C 2.683 178.472 175.800 -0.018 0.000 1.104 343 F CA 2.169 60.150 58.000 -0.032 0.000 1.232 343 F CB -0.761 38.200 39.000 -0.066 0.000 0.987 343 F HN 0.402 nan 8.300 nan 0.000 0.475 344 S N -0.879 114.860 115.700 0.066 0.000 2.406 344 S HA -0.151 4.319 4.470 0.000 0.000 0.228 344 S C 1.714 176.272 174.600 -0.071 0.000 1.020 344 S CA 1.117 59.297 58.200 -0.034 0.000 0.965 344 S CB -0.649 62.575 63.200 0.040 0.000 0.798 344 S HN 0.386 nan 8.310 nan 0.000 0.488 345 D N 1.806 122.178 120.400 -0.047 0.000 2.178 345 D HA 0.016 4.656 4.640 0.000 0.000 0.201 345 D C 1.391 177.660 176.300 -0.052 0.000 0.980 345 D CA 1.057 55.030 54.000 -0.045 0.000 0.842 345 D CB -0.189 40.587 40.800 -0.041 0.000 0.948 345 D HN 0.293 nan 8.370 nan 0.000 0.472 346 K N -0.787 119.568 120.400 -0.075 0.000 2.476 346 K HA 0.265 4.585 4.320 0.000 0.000 0.196 346 K C 1.008 177.533 176.600 -0.126 0.000 1.025 346 K CA 0.390 56.632 56.287 -0.075 0.000 1.138 346 K CB 0.412 32.885 32.500 -0.045 0.000 0.860 346 K HN 0.147 nan 8.250 nan 0.000 0.515 347 G N -1.137 107.570 108.800 -0.154 0.000 2.213 347 G HA2 -0.203 3.757 3.960 0.000 0.000 0.226 347 G HA3 -0.203 3.757 3.960 0.000 0.000 0.226 347 G C 0.695 175.451 174.900 -0.240 0.000 0.992 347 G CA -0.016 44.996 45.100 -0.147 0.000 0.632 347 G HN 0.696 nan 8.290 nan 0.000 0.511 348 G N -0.215 108.252 108.800 -0.555 0.000 2.575 348 G HA2 -0.208 3.752 3.960 0.000 0.000 0.267 348 G HA3 -0.208 3.752 3.960 0.000 0.000 0.267 348 G C 1.047 175.685 174.900 -0.437 0.000 1.264 348 G CA 0.489 45.046 45.100 -0.905 0.000 0.935 348 G HN 1.193 nan 8.290 nan 0.000 0.568 349 L N 0.434 121.669 121.223 0.019 0.000 2.201 349 L HA -0.039 4.301 4.340 0.000 0.000 0.212 349 L C 3.278 180.262 176.870 0.190 0.000 1.105 349 L CA 1.984 56.986 54.840 0.269 0.000 0.775 349 L CB -0.741 41.521 42.059 0.339 0.000 0.913 349 L HN 0.721 nan 8.230 nan 0.000 0.440 350 T N -1.213 113.393 114.554 0.088 0.000 2.737 350 T HA -0.249 4.101 4.350 0.000 0.000 0.265 350 T C 1.821 176.545 174.700 0.039 0.000 1.038 350 T CA 1.410 63.546 62.100 0.059 0.000 1.144 350 T CB -0.080 68.806 68.868 0.030 0.000 0.866 350 T HN 0.196 nan 8.240 nan 0.000 0.434 351 Q N 0.318 120.125 119.800 0.013 0.000 2.119 351 Q HA 0.008 4.348 4.340 0.000 0.000 0.201 351 Q C 1.808 177.837 176.000 0.048 0.000 0.972 351 Q CA 1.293 57.100 55.803 0.006 0.000 0.847 351 Q CB -0.656 28.065 28.738 -0.029 0.000 0.903 351 Q HN 0.504 nan 8.270 nan 0.000 0.433 352 F N 0.903 120.835 119.950 -0.030 0.000 2.269 352 F HA -0.053 4.474 4.527 0.000 0.000 0.301 352 F C 1.922 177.755 175.800 0.054 0.000 1.082 352 F CA 1.448 59.469 58.000 0.035 0.000 1.360 352 F CB -0.098 38.965 39.000 0.105 0.000 1.041 352 F HN 0.074 nan 8.300 nan 0.000 0.512 353 K N 0.503 120.892 120.400 -0.019 0.000 2.209 353 K HA -0.183 4.137 4.320 0.000 0.000 0.204 353 K C 1.933 178.449 176.600 -0.140 0.000 1.048 353 K CA 1.281 57.527 56.287 -0.068 0.000 0.940 353 K CB -0.046 32.475 32.500 0.035 0.000 0.729 353 K HN 0.245 nan 8.250 nan 0.000 0.451 354 K N -0.260 120.069 120.400 -0.118 0.000 2.209 354 K HA -0.103 4.217 4.320 0.000 0.000 0.204 354 K C 1.943 178.447 176.600 -0.160 0.000 1.048 354 K CA 1.100 57.324 56.287 -0.106 0.000 0.940 354 K CB 0.016 32.477 32.500 -0.065 0.000 0.729 354 K HN 0.166 nan 8.250 nan 0.000 0.451 355 A N 1.135 123.791 122.820 -0.274 0.000 1.903 355 A HA -0.091 4.229 4.320 0.000 0.000 0.213 355 A C 2.243 179.618 177.584 -0.348 0.000 1.185 355 A CA 1.581 53.430 52.037 -0.312 0.000 0.628 355 A CB -0.779 17.974 19.000 -0.411 0.000 0.830 355 A HN 0.389 nan 8.150 nan 0.000 0.446 356 T N -2.697 111.577 114.554 -0.467 0.000 3.035 356 T HA -0.028 4.322 4.350 0.000 0.000 0.268 356 T C 1.756 176.325 174.700 -0.218 0.000 1.109 356 T CA 1.547 63.418 62.100 -0.382 0.000 1.119 356 T CB -0.278 68.369 68.868 -0.368 0.000 0.900 356 T HN 0.211 nan 8.240 nan 0.000 0.503 357 S N 0.833 116.436 115.700 -0.162 0.000 2.461 357 S HA 0.315 4.785 4.470 0.000 0.000 0.228 357 S C 1.395 175.947 174.600 -0.080 0.000 1.005 357 S CA 0.363 58.509 58.200 -0.090 0.000 0.942 357 S CB -0.274 62.886 63.200 -0.067 0.000 0.776 357 S HN 0.847 nan 8.310 nan 0.000 0.514 358 G N 0.129 108.866 108.800 -0.105 0.000 2.642 358 G HA2 0.593 4.553 3.960 0.000 0.000 0.291 358 G HA3 0.593 4.553 3.960 0.000 0.000 0.291 358 G C -0.084 174.762 174.900 -0.090 0.000 1.345 358 G CA -0.463 44.587 45.100 -0.082 0.000 1.043 358 G HN 0.339 nan 8.290 nan 0.000 0.528 359 G N -1.076 107.683 108.800 -0.069 0.000 2.444 359 G HA2 0.514 4.474 3.960 0.000 0.000 0.268 359 G HA3 0.514 4.474 3.960 0.000 0.000 0.268 359 G C -0.499 174.366 174.900 -0.059 0.000 1.203 359 G CA -0.395 44.667 45.100 -0.062 0.000 0.835 359 G HN 0.427 nan 8.290 nan 0.000 0.543 360 M N 1.107 120.688 119.600 -0.030 0.000 2.446 360 M HA 0.286 4.766 4.480 0.000 0.000 0.294 360 M C -0.757 175.651 176.300 0.179 0.000 1.158 360 M CA -0.796 54.524 55.300 0.033 0.000 0.899 360 M CB 2.863 35.458 32.600 -0.008 0.000 1.687 360 M HN 0.196 nan 8.290 nan 0.000 0.455 361 V N 2.910 122.871 119.914 0.079 0.000 2.509 361 V HA 0.312 4.433 4.120 0.000 0.000 0.284 361 V C -0.417 175.569 176.094 -0.180 0.000 1.047 361 V CA -0.788 61.497 62.300 -0.024 0.000 0.952 361 V CB 1.487 33.141 31.823 -0.282 0.000 0.988 361 V HN 0.637 nan 8.190 nan 0.000 0.469 362 L N 6.698 127.720 121.223 -0.335 0.000 2.319 362 L HA 0.497 4.838 4.340 0.000 0.000 0.280 362 L C -0.304 176.171 176.870 -0.658 0.000 1.099 362 L CA 0.611 54.888 54.840 -0.938 0.000 0.828 362 L CB 1.107 42.639 42.059 -0.878 0.000 1.150 362 L HN 0.453 nan 8.230 nan 0.000 0.442 363 V N 6.536 125.927 119.914 -0.871 0.000 2.540 363 V HA 0.539 4.659 4.120 0.000 0.000 0.302 363 V C -0.081 175.510 176.094 -0.838 0.000 1.035 363 V CA -0.561 61.271 62.300 -0.780 0.000 0.873 363 V CB 1.670 32.861 31.823 -1.052 0.000 0.992 363 V HN 0.791 nan 8.190 nan 0.000 0.428 364 M N 4.363 123.590 119.600 -0.622 0.000 2.259 364 M HA 0.676 5.156 4.480 0.000 0.000 0.304 364 M C -0.420 175.761 176.300 -0.199 0.000 1.019 364 M CA -0.156 54.838 55.300 -0.510 0.000 0.922 364 M CB 2.335 34.572 32.600 -0.605 0.000 1.600 364 M HN 0.853 nan 8.290 nan 0.000 0.433 365 S N 2.658 118.423 115.700 0.108 0.000 2.671 365 S HA 0.914 5.384 4.470 0.000 0.000 0.277 365 S C -1.658 173.233 174.600 0.486 0.000 1.165 365 S CA -0.933 57.418 58.200 0.252 0.000 0.822 365 S CB 2.339 65.698 63.200 0.266 0.000 1.150 365 S HN 0.638 nan 8.310 nan 0.000 0.479 366 L N 1.916 123.435 121.223 0.494 0.000 2.516 366 L HA 0.809 5.149 4.340 0.000 0.000 0.267 366 L C -1.767 175.474 176.870 0.617 0.000 0.957 366 L CA -0.134 54.973 54.840 0.445 0.000 0.860 366 L CB 1.511 43.767 42.059 0.327 0.000 1.265 366 L HN 0.987 nan 8.230 nan 0.000 0.403 367 W N 3.074 124.559 121.300 0.309 0.000 3.074 367 W HA 0.632 5.292 4.660 0.000 0.000 0.332 367 W C -1.630 175.071 176.519 0.305 0.000 1.253 367 W CA -0.812 56.762 57.345 0.381 0.000 1.180 367 W CB 0.852 30.540 29.460 0.379 0.000 1.445 367 W HN 0.632 nan 8.180 nan 0.000 0.573 368 D N -0.121 120.592 120.400 0.522 0.000 2.374 368 D HA 0.316 4.957 4.640 0.000 0.000 0.239 368 D C -1.229 175.349 176.300 0.463 0.000 0.991 368 D CA -0.525 53.616 54.000 0.235 0.000 0.960 368 D CB 1.681 42.652 40.800 0.285 0.000 1.284 368 D HN 0.139 nan 8.370 nan 0.000 0.512 369 D N -0.111 120.435 120.400 0.243 0.000 2.443 369 D HA 0.139 4.779 4.640 0.000 0.000 0.221 369 D C -0.372 176.072 176.300 0.240 0.000 1.097 369 D CA -0.511 53.749 54.000 0.433 0.000 0.865 369 D CB 0.097 41.117 40.800 0.366 0.000 1.034 369 D HN 0.303 nan 8.370 nan 0.000 0.511 370 Y N 2.145 122.600 120.300 0.259 0.000 2.578 370 Y HA -0.006 4.544 4.550 0.000 0.000 0.297 370 Y C 0.769 176.535 175.900 -0.222 0.000 1.176 370 Y CA 0.577 58.674 58.100 -0.005 0.000 1.315 370 Y CB 0.079 38.474 38.460 -0.107 0.000 1.031 370 Y HN 0.526 nan 8.280 nan 0.000 0.524 371 Y N -2.591 117.840 120.300 0.218 0.000 2.558 371 Y HA 0.407 4.957 4.550 0.000 0.000 0.273 371 Y C 1.754 177.732 175.900 0.131 0.000 1.100 371 Y CA 0.442 58.617 58.100 0.125 0.000 1.276 371 Y CB 0.414 38.888 38.460 0.023 0.000 1.196 371 Y HN -0.066 nan 8.280 nan 0.000 0.527 372 A N -0.702 122.298 122.820 0.300 0.000 2.674 372 A HA 0.231 4.552 4.320 0.000 0.000 0.274 372 A C 0.351 178.027 177.584 0.153 0.000 1.065 372 A CA -0.018 52.173 52.037 0.257 0.000 0.978 372 A CB -0.721 18.454 19.000 0.292 0.000 1.242 372 A HN 0.431 nan 8.150 nan 0.000 0.583 373 N N -1.194 117.563 118.700 0.095 0.000 2.693 373 N HA -0.291 4.449 4.740 0.000 0.000 0.249 373 N C 0.487 175.916 175.510 -0.135 0.000 1.119 373 N CA 0.582 53.617 53.050 -0.025 0.000 0.717 373 N CB -0.804 37.661 38.487 -0.037 0.000 1.071 373 N HN 0.616 nan 8.380 nan 0.000 0.555 374 M N -1.700 117.797 119.600 -0.172 0.000 2.856 374 M HA -0.235 4.245 4.480 0.000 0.000 0.189 374 M C 0.709 176.559 176.300 -0.750 0.000 0.612 374 M CA 0.782 55.729 55.300 -0.588 0.000 0.673 374 M CB -1.214 31.053 32.600 -0.555 0.000 2.440 374 M HN 0.408 nan 8.290 nan 0.000 0.437 375 L N -0.793 120.165 121.223 -0.442 0.000 2.131 375 L HA -0.165 4.175 4.340 0.000 0.000 0.210 375 L C 2.262 178.906 176.870 -0.377 0.000 1.092 375 L CA 1.970 56.634 54.840 -0.293 0.000 0.759 375 L CB -0.862 41.205 42.059 0.015 0.000 0.903 375 L HN 0.805 nan 8.230 nan 0.000 0.435 376 W N -0.052 120.970 121.300 -0.463 0.000 2.421 376 W HA -0.158 4.502 4.660 0.000 0.000 0.270 376 W C 1.809 178.211 176.519 -0.196 0.000 1.233 376 W CA 0.402 57.477 57.345 -0.450 0.000 1.226 376 W CB -0.570 28.538 29.460 -0.587 0.000 1.121 376 W HN 0.208 nan 8.180 nan 0.000 0.579 377 L N 2.264 122.896 121.223 -0.985 0.000 2.269 377 L HA 0.081 4.421 4.340 0.000 0.000 0.200 377 L C 1.419 177.993 176.870 -0.493 0.000 1.069 377 L CA 2.354 56.708 54.840 -0.810 0.000 0.804 377 L CB -0.571 40.674 42.059 -1.355 0.000 0.987 377 L HN -0.107 nan 8.230 nan 0.000 0.468 378 D N -1.985 118.113 120.400 -0.504 0.000 2.479 378 D HA 0.235 4.875 4.640 0.000 0.000 0.218 378 D C 0.637 176.739 176.300 -0.330 0.000 1.177 378 D CA 0.189 53.950 54.000 -0.397 0.000 0.830 378 D CB 0.329 40.900 40.800 -0.381 0.000 1.014 378 D HN 0.190 nan 8.370 nan 0.000 0.503 379 S N -1.290 114.255 115.700 -0.258 0.000 3.132 379 S HA 0.627 5.098 4.470 0.000 0.000 0.322 379 S C -1.019 173.534 174.600 -0.078 0.000 1.124 379 S CA -0.543 57.560 58.200 -0.162 0.000 0.906 379 S CB 0.802 63.931 63.200 -0.119 0.000 1.349 379 S HN 0.003 nan 8.310 nan 0.000 0.686 380 T N 1.709 116.256 114.554 -0.012 0.000 2.767 380 T HA 0.572 4.922 4.350 0.000 0.000 0.284 380 T C -1.724 173.050 174.700 0.123 0.000 0.973 380 T CA 0.088 62.209 62.100 0.034 0.000 0.996 380 T CB 0.471 69.347 68.868 0.013 0.000 0.927 380 T HN 0.438 nan 8.240 nan 0.000 0.456 381 Y N 4.177 124.463 120.300 -0.024 0.000 2.401 381 Y HA 0.423 4.974 4.550 0.000 0.000 0.330 381 Y C -2.812 173.091 175.900 0.006 0.000 1.071 381 Y CA -2.383 55.723 58.100 0.010 0.000 1.049 381 Y CB 1.724 40.220 38.460 0.060 0.000 1.239 381 Y HN 0.456 nan 8.280 nan 0.000 0.437 382 P HA 0.055 nan 4.420 nan 0.000 0.270 382 P C 0.693 177.875 177.300 -0.196 0.000 1.223 382 P CA 0.411 63.170 63.100 -0.570 0.000 0.785 382 P CB 0.803 32.253 31.700 -0.417 0.000 0.923 383 T N -2.117 112.361 114.554 -0.127 0.000 2.929 383 T HA -0.163 4.187 4.350 0.000 0.000 0.271 383 T C 1.183 175.857 174.700 -0.043 0.000 1.085 383 T CA 1.244 63.322 62.100 -0.036 0.000 1.125 383 T CB -0.845 68.020 68.868 -0.005 0.000 0.874 383 T HN 0.464 nan 8.240 nan 0.000 0.494 384 N N 0.985 119.646 118.700 -0.066 0.000 2.463 384 N HA -0.028 4.712 4.740 0.000 0.000 0.181 384 N C 0.261 175.744 175.510 -0.045 0.000 1.078 384 N CA 0.199 53.220 53.050 -0.049 0.000 0.902 384 N CB -0.127 38.330 38.487 -0.051 0.000 0.970 384 N HN 0.378 nan 8.380 nan 0.000 0.451 385 E N 0.900 121.068 120.200 -0.055 0.000 2.369 385 E HA 0.195 4.546 4.350 0.000 0.000 0.255 385 E C 0.419 177.001 176.600 -0.029 0.000 1.172 385 E CA -0.010 56.363 56.400 -0.045 0.000 0.932 385 E CB 0.913 30.578 29.700 -0.058 0.000 1.040 385 E HN 0.409 nan 8.360 nan 0.000 0.454 386 T N -3.449 111.090 114.554 -0.024 0.000 2.910 386 T HA 0.242 4.592 4.350 0.000 0.000 0.287 386 T C 1.111 175.803 174.700 -0.013 0.000 1.050 386 T CA -0.215 61.876 62.100 -0.014 0.000 1.011 386 T CB 1.016 69.878 68.868 -0.010 0.000 1.195 386 T HN 0.302 nan 8.240 nan 0.000 0.540 387 S N 0.291 115.990 115.700 -0.001 0.000 2.469 387 S HA -0.143 4.327 4.470 0.000 0.000 0.238 387 S C 2.031 176.628 174.600 -0.005 0.000 0.998 387 S CA 1.181 59.383 58.200 0.004 0.000 0.957 387 S CB -1.147 62.063 63.200 0.017 0.000 0.764 387 S HN 0.973 nan 8.310 nan 0.000 0.514 388 S N 0.668 116.365 115.700 -0.006 0.000 2.453 388 S HA 0.023 4.493 4.470 0.000 0.000 0.231 388 S C 0.789 175.383 174.600 -0.009 0.000 1.005 388 S CA 0.317 58.515 58.200 -0.004 0.000 0.949 388 S CB -0.982 62.217 63.200 -0.002 0.000 0.774 388 S HN 0.425 nan 8.310 nan 0.000 0.510 389 T N 5.037 119.577 114.554 -0.024 0.000 2.752 389 T HA 0.354 4.704 4.350 0.000 0.000 0.295 389 T C -2.723 171.933 174.700 -0.072 0.000 0.923 389 T CA -1.026 61.052 62.100 -0.038 0.000 1.112 389 T CB 0.868 69.707 68.868 -0.049 0.000 0.884 389 T HN 0.188 nan 8.240 nan 0.000 0.525 390 P HA 0.182 nan 4.420 nan 0.000 0.260 390 P C 1.060 178.056 177.300 -0.506 0.000 1.185 390 P CA 0.752 63.812 63.100 -0.067 0.000 0.763 390 P CB 0.169 31.965 31.700 0.161 0.000 0.776 391 G N 3.228 111.504 108.800 -0.872 0.000 2.179 391 G HA2 -0.353 3.607 3.960 0.000 0.000 0.260 391 G HA3 -0.353 3.607 3.960 0.000 0.000 0.260 391 G C 1.182 175.754 174.900 -0.547 0.000 0.977 391 G CA 0.425 44.678 45.100 -1.411 0.000 0.641 391 G HN 0.646 nan 8.290 nan 0.000 0.533 392 A N -0.504 122.140 122.820 -0.294 0.000 1.902 392 A HA 0.390 4.710 4.320 0.000 0.000 0.217 392 A C 1.474 179.031 177.584 -0.045 0.000 1.181 392 A CA 1.863 53.829 52.037 -0.119 0.000 0.623 392 A CB -0.145 18.808 19.000 -0.080 0.000 0.818 392 A HN 1.145 nan 8.150 nan 0.000 0.443 393 V N 0.627 120.523 119.914 -0.029 0.000 2.408 393 V HA 0.266 4.386 4.120 0.000 0.000 0.267 393 V C 0.827 176.973 176.094 0.086 0.000 1.047 393 V CA -0.026 62.300 62.300 0.045 0.000 0.937 393 V CB 0.695 32.586 31.823 0.113 0.000 0.999 393 V HN 0.536 nan 8.190 nan 0.000 0.472 394 R N 2.633 123.132 120.500 -0.002 0.000 2.404 394 R HA 0.515 4.855 4.340 0.000 0.000 0.237 394 R C 0.735 176.824 176.300 -0.352 0.000 0.907 394 R CA 0.443 56.522 56.100 -0.035 0.000 1.063 394 R CB 1.088 31.362 30.300 -0.044 0.000 1.134 394 R HN 0.830 nan 8.270 nan 0.000 0.529 395 G N -1.058 107.363 108.800 -0.631 0.000 2.495 395 G HA2 0.214 4.174 3.960 0.000 0.000 0.294 395 G HA3 0.214 4.174 3.960 0.000 0.000 0.294 395 G C -0.398 174.074 174.900 -0.713 0.000 1.397 395 G CA -0.214 44.229 45.100 -1.096 0.000 0.790 395 G HN -0.051 nan 8.290 nan 0.000 0.486 396 S N -1.603 113.791 115.700 -0.511 0.000 2.575 396 S HA 0.171 4.641 4.470 0.000 0.000 0.215 396 S C 0.828 175.355 174.600 -0.121 0.000 0.966 396 S CA -0.092 58.016 58.200 -0.153 0.000 0.911 396 S CB -0.600 62.610 63.200 0.017 0.000 0.780 396 S HN 0.679 nan 8.310 nan 0.000 0.514 397 c N 2.653 121.147 118.600 -0.177 0.000 2.652 397 c HA 0.563 5.133 4.570 0.000 0.000 0.412 397 c C 1.294 175.323 174.090 -0.102 0.000 1.294 397 c CA -0.511 55.733 56.329 -0.141 0.000 2.127 397 c CB 0.226 42.626 42.510 -0.183 0.000 2.691 397 c HN 0.648 nan 8.230 nan 0.000 0.615 398 S N 1.238 116.892 115.700 -0.077 0.000 2.568 398 S HA 0.057 4.527 4.470 0.000 0.000 0.282 398 S C 1.464 176.032 174.600 -0.053 0.000 1.338 398 S CA 0.250 58.418 58.200 -0.053 0.000 1.045 398 S CB 0.632 63.806 63.200 -0.044 0.000 0.873 398 S HN 0.940 nan 8.310 nan 0.000 0.516 399 T N 0.840 115.374 114.554 -0.032 0.000 3.098 399 T HA -0.058 4.292 4.350 0.000 0.000 0.266 399 T C 1.510 176.200 174.700 -0.017 0.000 1.145 399 T CA 0.990 63.080 62.100 -0.016 0.000 1.092 399 T CB -0.534 68.334 68.868 -0.001 0.000 0.908 399 T HN 0.656 nan 8.240 nan 0.000 0.526 400 S N 0.855 116.539 115.700 -0.028 0.000 2.556 400 S HA 0.217 4.687 4.470 0.000 0.000 0.216 400 S C 1.023 175.598 174.600 -0.042 0.000 0.970 400 S CA -0.239 57.944 58.200 -0.028 0.000 0.912 400 S CB -0.363 62.823 63.200 -0.025 0.000 0.790 400 S HN 0.680 nan 8.310 nan 0.000 0.504 401 S N 0.411 116.076 115.700 -0.059 0.000 2.614 401 S HA 0.600 5.070 4.470 0.000 0.000 0.265 401 S C 1.282 175.825 174.600 -0.096 0.000 1.303 401 S CA 0.150 58.302 58.200 -0.081 0.000 1.000 401 S CB 0.398 63.536 63.200 -0.104 0.000 0.935 401 S HN 1.503 nan 8.310 nan 0.000 0.551 402 G N -0.571 108.164 108.800 -0.110 0.000 2.159 402 G HA2 -0.230 3.731 3.960 0.000 0.000 0.256 402 G HA3 -0.230 3.731 3.960 0.000 0.000 0.256 402 G C 0.041 174.875 174.900 -0.110 0.000 0.977 402 G CA -0.056 44.968 45.100 -0.126 0.000 0.652 402 G HN 1.226 nan 8.290 nan 0.000 0.531 403 V N 1.435 121.294 119.914 -0.090 0.000 2.458 403 V HA 0.096 4.216 4.120 0.000 0.000 0.287 403 V C 0.149 176.164 176.094 -0.131 0.000 1.009 403 V CA 0.027 62.264 62.300 -0.105 0.000 1.091 403 V CB 1.011 32.792 31.823 -0.070 0.000 0.960 403 V HN 0.138 nan 8.190 nan 0.000 0.476 404 P HA -0.263 nan 4.420 nan 0.000 0.216 404 P C 1.612 178.837 177.300 -0.125 0.000 1.167 404 P CA 2.220 65.127 63.100 -0.322 0.000 0.914 404 P CB 0.144 31.199 31.700 -1.075 0.000 0.793 405 A N -0.752 122.005 122.820 -0.105 0.000 1.940 405 A HA -0.291 4.029 4.320 0.000 0.000 0.219 405 A C 2.385 179.964 177.584 -0.009 0.000 1.176 405 A CA 1.984 54.008 52.037 -0.022 0.000 0.631 405 A CB -1.383 17.613 19.000 -0.006 0.000 0.814 405 A HN 0.246 nan 8.150 nan 0.000 0.446 406 Q N -0.093 119.696 119.800 -0.018 0.000 2.049 406 Q HA -0.104 4.236 4.340 0.000 0.000 0.198 406 Q C 2.031 178.047 176.000 0.027 0.000 0.971 406 Q CA 2.071 57.872 55.803 -0.003 0.000 0.833 406 Q CB -0.263 28.464 28.738 -0.018 0.000 0.896 406 Q HN 0.645 nan 8.270 nan 0.000 0.434 407 V N -1.772 118.171 119.914 0.048 0.000 2.515 407 V HA -0.162 3.958 4.120 0.000 0.000 0.250 407 V C 1.577 177.845 176.094 0.289 0.000 1.058 407 V CA 1.911 64.285 62.300 0.123 0.000 1.064 407 V CB -0.659 31.213 31.823 0.082 0.000 0.675 407 V HN 0.279 nan 8.190 nan 0.000 0.461 408 E N 0.911 121.240 120.200 0.215 0.000 2.150 408 E HA -0.131 4.220 4.350 0.000 0.000 0.193 408 E C 2.378 178.993 176.600 0.025 0.000 0.985 408 E CA 1.378 57.802 56.400 0.040 0.000 0.814 408 E CB -0.156 29.469 29.700 -0.125 0.000 0.752 408 E HN 0.681 nan 8.360 nan 0.000 0.466 409 S N 0.242 115.963 115.700 0.034 0.000 2.395 409 S HA -0.115 4.356 4.470 0.000 0.000 0.225 409 S C 1.887 176.508 174.600 0.034 0.000 1.027 409 S CA 0.912 59.124 58.200 0.019 0.000 0.965 409 S CB 0.095 63.301 63.200 0.009 0.000 0.812 409 S HN 0.188 nan 8.310 nan 0.000 0.482 410 Q N 0.105 119.934 119.800 0.049 0.000 2.212 410 Q HA 0.204 4.545 4.340 0.000 0.000 0.199 410 Q C 0.334 176.370 176.000 0.059 0.000 0.950 410 Q CA 0.767 56.594 55.803 0.041 0.000 0.863 410 Q CB 0.248 29.000 28.738 0.023 0.000 0.944 410 Q HN 0.378 nan 8.270 nan 0.000 0.465 411 S N 1.207 116.976 115.700 0.114 0.000 2.422 411 S HA 0.164 4.634 4.470 0.000 0.000 0.226 411 S C -2.049 172.717 174.600 0.276 0.000 1.242 411 S CA -0.759 57.523 58.200 0.135 0.000 1.231 411 S CB 0.903 64.144 63.200 0.069 0.000 1.067 411 S HN 0.190 nan 8.310 nan 0.000 0.462 412 P HA -0.057 nan 4.420 nan 0.000 0.220 412 P C 0.440 177.851 177.300 0.185 0.000 1.148 412 P CA 1.060 64.254 63.100 0.156 0.000 0.803 412 P CB 0.073 31.801 31.700 0.046 0.000 0.782 413 N N -0.070 118.715 118.700 0.141 0.000 2.370 413 N HA 0.140 4.880 4.740 0.000 0.000 0.198 413 N C 0.766 176.344 175.510 0.113 0.000 1.156 413 N CA 0.004 53.120 53.050 0.111 0.000 0.839 413 N CB -0.319 38.207 38.487 0.065 0.000 0.989 413 N HN 0.158 nan 8.380 nan 0.000 0.468 414 A N 1.463 124.376 122.820 0.154 0.000 2.406 414 A HA 0.392 4.712 4.320 0.000 0.000 0.243 414 A C 0.691 178.328 177.584 0.090 0.000 1.082 414 A CA 0.113 52.184 52.037 0.056 0.000 0.786 414 A CB 0.316 19.265 19.000 -0.085 0.000 1.029 414 A HN 0.393 nan 8.150 nan 0.000 0.495 415 K N -1.129 119.282 120.400 0.017 0.000 2.658 415 K HA 0.683 5.003 4.320 0.000 0.000 0.293 415 K C -1.923 174.662 176.600 -0.025 0.000 1.026 415 K CA -0.839 55.470 56.287 0.037 0.000 0.871 415 K CB 1.545 34.077 32.500 0.054 0.000 1.524 415 K HN 0.886 nan 8.250 nan 0.000 0.400 416 V N 0.545 120.438 119.914 -0.036 0.000 2.841 416 V HA 0.611 4.731 4.120 0.000 0.000 0.310 416 V C -1.673 174.308 176.094 -0.189 0.000 1.090 416 V CA -0.132 62.074 62.300 -0.157 0.000 0.930 416 V CB 2.370 34.053 31.823 -0.233 0.000 1.014 416 V HN 0.905 nan 8.190 nan 0.000 0.425 417 T N 7.221 121.626 114.554 -0.248 0.000 2.847 417 T HA 0.597 4.947 4.350 0.000 0.000 0.291 417 T C -1.003 173.594 174.700 -0.171 0.000 0.998 417 T CA 0.028 62.048 62.100 -0.132 0.000 0.967 417 T CB 0.596 69.450 68.868 -0.024 0.000 0.954 417 T HN 0.390 nan 8.240 nan 0.000 0.441 418 F N 2.599 122.618 119.950 0.114 0.000 2.421 418 F HA 0.704 5.232 4.527 0.000 0.000 0.337 418 F C 0.990 176.860 175.800 0.116 0.000 1.105 418 F CA -0.464 57.617 58.000 0.135 0.000 1.049 418 F CB 1.669 40.710 39.000 0.069 0.000 1.139 418 F HN 0.605 nan 8.300 nan 0.000 0.479 419 S N 1.015 116.913 115.700 0.330 0.000 2.615 419 S HA 0.435 4.906 4.470 0.000 0.000 0.269 419 S C -0.605 174.106 174.600 0.186 0.000 1.161 419 S CA -1.115 57.212 58.200 0.211 0.000 0.817 419 S CB 1.392 64.677 63.200 0.142 0.000 1.131 419 S HN 0.666 nan 8.310 nan 0.000 0.467 420 N N 0.019 118.804 118.700 0.142 0.000 2.705 420 N HA -0.149 4.591 4.740 0.000 0.000 0.255 420 N C -0.748 174.827 175.510 0.108 0.000 1.008 420 N CA 0.659 53.777 53.050 0.113 0.000 0.742 420 N CB -1.597 36.935 38.487 0.074 0.000 0.906 420 N HN 0.709 nan 8.380 nan 0.000 0.541 421 I N 0.517 121.171 120.570 0.140 0.000 2.618 421 I HA -0.011 4.159 4.170 0.000 0.000 0.284 421 I C 0.667 176.843 176.117 0.099 0.000 1.146 421 I CA 0.585 61.914 61.300 0.048 0.000 1.425 421 I CB 0.421 38.479 38.000 0.097 0.000 1.383 421 I HN 0.107 nan 8.210 nan 0.000 0.562 422 K N 6.847 127.212 120.400 -0.058 0.000 2.482 422 K HA 0.526 4.846 4.320 0.000 0.000 0.251 422 K C -1.323 175.335 176.600 0.097 0.000 0.936 422 K CA -0.677 55.675 56.287 0.108 0.000 0.791 422 K CB 2.756 35.288 32.500 0.054 0.000 1.213 422 K HN 0.339 nan 8.250 nan 0.000 0.428 423 F N 0.784 120.848 119.950 0.189 0.000 2.578 423 F HA 0.764 5.291 4.527 0.000 0.000 0.311 423 F C -0.336 175.625 175.800 0.267 0.000 1.094 423 F CA -0.023 58.121 58.000 0.240 0.000 0.923 423 F CB 2.217 41.493 39.000 0.461 0.000 1.230 423 F HN 0.673 nan 8.300 nan 0.000 0.450 424 G N 3.715 112.125 108.800 -0.651 0.000 2.320 424 G HA2 0.378 4.338 3.960 0.000 0.000 0.296 424 G HA3 0.378 4.338 3.960 0.000 0.000 0.296 424 G C -3.444 171.215 174.900 -0.402 0.000 1.306 424 G CA -1.031 43.793 45.100 -0.459 0.000 0.836 424 G HN 0.424 nan 8.290 nan 0.000 0.517 425 P HA 0.268 nan 4.420 nan 0.000 0.268 425 P C 0.333 177.595 177.300 -0.063 0.000 1.208 425 P CA -0.178 62.855 63.100 -0.111 0.000 0.777 425 P CB 0.451 32.120 31.700 -0.053 0.000 0.875 426 I N 1.591 122.150 120.570 -0.019 0.000 2.821 426 I HA -0.012 4.158 4.170 0.000 0.000 0.294 426 I C 1.644 177.772 176.117 0.019 0.000 1.210 426 I CA 1.498 62.810 61.300 0.019 0.000 1.430 426 I CB -0.771 37.251 38.000 0.037 0.000 1.356 426 I HN 0.744 nan 8.210 nan 0.000 0.563 427 G N 3.863 112.688 108.800 0.041 0.000 2.176 427 G HA2 -0.309 3.651 3.960 0.000 0.000 0.253 427 G HA3 -0.309 3.651 3.960 0.000 0.000 0.253 427 G C 0.836 175.751 174.900 0.025 0.000 0.979 427 G CA 0.546 45.668 45.100 0.035 0.000 0.641 427 G HN 0.746 nan 8.290 nan 0.000 0.530 428 S N -0.720 114.990 115.700 0.016 0.000 2.497 428 S HA 0.079 4.550 4.470 0.000 0.000 0.221 428 S C 2.225 176.836 174.600 0.017 0.000 1.037 428 S CA 1.549 59.754 58.200 0.008 0.000 0.920 428 S CB -0.292 62.902 63.200 -0.010 0.000 0.800 428 S HN 1.282 nan 8.310 nan 0.000 0.505 429 T N -1.013 113.554 114.554 0.022 0.000 3.051 429 T HA 0.136 4.486 4.350 0.000 0.000 0.269 429 T C 1.702 176.423 174.700 0.035 0.000 1.127 429 T CA 1.047 63.161 62.100 0.024 0.000 1.107 429 T CB -0.727 68.144 68.868 0.004 0.000 0.898 429 T HN 0.456 nan 8.240 nan 0.000 0.517 430 G N 1.177 110.009 108.800 0.053 0.000 2.880 430 G HA2 0.086 4.046 3.960 0.000 0.000 0.209 430 G HA3 0.086 4.046 3.960 0.000 0.000 0.209 430 G C 0.584 175.503 174.900 0.032 0.000 1.157 430 G CA -0.514 44.619 45.100 0.056 0.000 0.779 430 G HN 0.414 nan 8.290 nan 0.000 0.539 431 N N 1.140 119.855 118.700 0.025 0.000 2.424 431 N HA 0.251 4.991 4.740 0.000 0.000 0.257 431 N C -2.653 172.867 175.510 0.016 0.000 1.250 431 N CA -1.394 51.666 53.050 0.016 0.000 0.946 431 N CB 0.439 38.933 38.487 0.012 0.000 1.175 431 N HN -0.104 nan 8.380 nan 0.000 0.477 432 P HA 0.016 nan 4.420 nan 0.000 0.264 432 P C -0.406 176.901 177.300 0.011 0.000 1.183 432 P CA 0.490 63.596 63.100 0.010 0.000 0.763 432 P CB 0.423 32.127 31.700 0.006 0.000 0.807 433 S N 1.415 117.123 115.700 0.013 0.000 2.580 433 S HA 0.471 4.941 4.470 0.000 0.000 0.274 433 S C 0.916 175.518 174.600 0.003 0.000 1.329 433 S CA -0.248 57.959 58.200 0.013 0.000 1.036 433 S CB 0.720 63.931 63.200 0.020 0.000 0.919 433 S HN 0.585 nan 8.310 nan 0.000 0.515 434 G N 0.000 108.796 108.800 -0.007 0.000 5.446 434 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 434 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 434 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 434 G HN 0.000 nan 8.290 nan 0.000 0.925