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 3bgk_1_A DATA FIRST_RESID 2 DATA SEQUENCE IIDDLLTKKI IKPRPLNSHK GTFGRVLLIG GNYPYGGAII XAALACVNSG DATA SEQUENCE AGLVTVATHK DNITALHSHL PEAXAFDXVE KDRLSEQITA ADVVLXGPGL DATA SEQUENCE AEDDLAQTTF DVVWQAIEPK QTLIIDGSAI NLLAKRKXAI WPTKQIILTP DATA SEQUENCE HQKEWERLSG LTIPEQIEAA TQTALAHFPK ETILVAKSHQ TKIYQGQKIG DATA SEQUENCE HIQVGGPYQA TGGXGDTLAG XIAGFVAQFH TDRFEVAAAA VFLHSYIADQ DATA SEQUENCE LSKEAYVVLP TRISAEITRV XKEXSE 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.122 176.117 0.009 0.000 1.063 2 I CA 0.000 61.348 61.300 0.080 0.000 1.566 2 I CB 0.000 38.034 38.000 0.056 0.000 1.214 3 I N 7.095 127.664 120.570 -0.001 0.000 2.337 3 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 3 I C 0.006 176.001 176.117 -0.203 0.000 1.046 3 I CA 0.232 61.476 61.300 -0.094 0.000 1.324 3 I CB 0.063 38.023 38.000 -0.066 0.000 1.409 3 I HN 0.554 nan 8.210 nan 0.000 0.494 4 D N 4.946 125.077 120.400 -0.449 0.000 2.758 4 D HA 0.200 4.840 4.640 -0.000 0.000 0.262 4 D C 0.514 176.022 176.300 -1.320 0.000 1.113 4 D CA -0.408 53.136 54.000 -0.760 0.000 1.114 4 D CB 0.423 41.044 40.800 -0.297 0.000 1.363 4 D HN 0.373 nan 8.370 nan 0.000 0.617 5 D N -0.239 119.574 120.400 -0.977 0.000 2.183 5 D HA -0.116 4.524 4.640 -0.000 0.000 0.203 5 D C 2.016 178.081 176.300 -0.392 0.000 0.969 5 D CA 0.820 54.408 54.000 -0.686 0.000 0.842 5 D CB -0.521 40.124 40.800 -0.259 0.000 0.957 5 D HN 0.386 nan 8.370 nan 0.000 0.484 6 L N -0.036 121.012 121.223 -0.292 0.000 2.083 6 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 6 L C 2.684 179.440 176.870 -0.190 0.000 1.083 6 L CA 0.603 55.331 54.840 -0.187 0.000 0.752 6 L CB -0.512 41.467 42.059 -0.132 0.000 0.899 6 L HN 0.104 nan 8.230 nan 0.000 0.433 7 L N -0.080 120.998 121.223 -0.241 0.000 2.027 7 L HA -0.165 4.175 4.340 -0.000 0.000 0.206 7 L C 2.429 179.178 176.870 -0.202 0.000 1.074 7 L CA 2.104 56.824 54.840 -0.199 0.000 0.745 7 L CB -0.844 41.094 42.059 -0.202 0.000 0.898 7 L HN 0.283 nan 8.230 nan 0.000 0.433 8 T N 0.171 114.561 114.554 -0.273 0.000 2.746 8 T HA -0.188 4.161 4.350 -0.000 0.000 0.267 8 T C 1.849 176.461 174.700 -0.147 0.000 1.039 8 T CA 1.376 63.374 62.100 -0.171 0.000 1.142 8 T CB -0.072 68.717 68.868 -0.131 0.000 0.866 8 T HN 0.337 nan 8.240 nan 0.000 0.444 9 K N 0.834 121.139 120.400 -0.158 0.000 2.209 9 K HA -0.032 4.287 4.320 -0.000 0.000 0.204 9 K C 2.373 178.898 176.600 -0.124 0.000 1.048 9 K CA 0.734 56.947 56.287 -0.123 0.000 0.940 9 K CB -0.035 32.403 32.500 -0.104 0.000 0.729 9 K HN 0.206 nan 8.250 nan 0.000 0.451 10 K N 0.879 121.199 120.400 -0.132 0.000 2.103 10 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 10 K C 1.855 178.362 176.600 -0.154 0.000 1.052 10 K CA 0.815 57.033 56.287 -0.115 0.000 0.945 10 K CB 0.221 32.664 32.500 -0.095 0.000 0.722 10 K HN -0.004 nan 8.250 nan 0.000 0.443 11 I N 1.728 122.164 120.570 -0.222 0.000 2.235 11 I HA -0.095 4.075 4.170 -0.000 0.000 0.241 11 I C 1.329 177.023 176.117 -0.704 0.000 1.085 11 I CA 0.735 61.802 61.300 -0.389 0.000 1.378 11 I CB -0.531 37.256 38.000 -0.354 0.000 1.076 11 I HN 0.035 nan 8.210 nan 0.000 0.415 12 I N 3.152 123.355 120.570 -0.612 0.000 2.593 12 I HA -0.068 4.102 4.170 -0.000 0.000 0.304 12 I C 0.546 176.548 176.117 -0.192 0.000 1.176 12 I CA 0.385 61.364 61.300 -0.535 0.000 1.533 12 I CB -0.635 37.215 38.000 -0.249 0.000 1.492 12 I HN 0.082 nan 8.210 nan 0.000 0.704 13 K N 6.611 126.963 120.400 -0.079 0.000 2.118 13 K HA 0.435 4.755 4.320 -0.000 0.000 0.267 13 K C -2.215 174.449 176.600 0.108 0.000 0.991 13 K CA -1.697 54.612 56.287 0.037 0.000 0.916 13 K CB 0.763 33.306 32.500 0.072 0.000 1.041 13 K HN 0.140 nan 8.250 nan 0.000 0.455 14 P HA 0.043 nan 4.420 nan 0.000 0.266 14 P C -0.665 176.701 177.300 0.110 0.000 1.195 14 P CA 0.090 63.234 63.100 0.072 0.000 0.768 14 P CB 0.462 32.190 31.700 0.047 0.000 0.838 15 R N 3.605 124.173 120.500 0.113 0.000 2.442 15 R HA 0.208 4.548 4.340 -0.000 0.000 0.291 15 R C -1.884 174.508 176.300 0.154 0.000 1.069 15 R CA -1.279 54.929 56.100 0.181 0.000 1.022 15 R CB -0.540 29.848 30.300 0.146 0.000 0.976 15 R HN 0.416 nan 8.270 nan 0.000 0.443 16 P HA -0.043 nan 4.420 nan 0.000 0.264 16 P C 0.555 177.921 177.300 0.109 0.000 1.193 16 P CA 0.148 63.309 63.100 0.102 0.000 0.763 16 P CB 0.565 32.303 31.700 0.064 0.000 0.810 17 L N 1.606 122.872 121.223 0.071 0.000 2.056 17 L HA -0.231 4.108 4.340 -0.000 0.000 0.207 17 L C 2.552 179.457 176.870 0.058 0.000 1.078 17 L CA 2.130 57.007 54.840 0.061 0.000 0.749 17 L CB -1.374 40.709 42.059 0.040 0.000 0.901 17 L HN 0.491 nan 8.230 nan 0.000 0.433 18 N N 0.476 119.201 118.700 0.042 0.000 2.085 18 N HA -0.127 4.613 4.740 -0.000 0.000 0.191 18 N C 1.205 176.733 175.510 0.031 0.000 1.058 18 N CA 0.911 53.978 53.050 0.029 0.000 0.849 18 N CB -0.899 nan 38.487 nan 0.000 1.038 18 N HN 0.415 nan 8.380 nan 0.000 0.434 19 S N -0.288 115.416 115.700 0.007 0.000 2.811 19 S HA 0.359 4.829 4.470 -0.000 0.000 0.325 19 S C 0.014 174.626 174.600 0.021 0.000 1.224 19 S CA 0.473 58.651 58.200 -0.037 0.000 1.125 19 S CB -1.656 61.470 63.200 -0.123 0.000 0.867 19 S HN 1.147 nan 8.310 nan 0.000 0.512 20 H N 1.009 120.102 119.070 0.039 0.000 2.708 20 H HA 0.792 5.348 4.556 -0.000 0.000 0.320 20 H C 0.126 175.518 175.328 0.107 0.000 0.991 20 H CA -0.499 55.633 56.048 0.140 0.000 1.243 20 H CB 0.517 nan 29.762 nan 0.000 1.446 20 H HN 1.094 nan 8.280 nan 0.000 0.502 21 K N 0.968 121.501 120.400 0.222 0.000 2.197 21 K HA -0.017 4.303 4.320 -0.000 0.000 0.842 21 K C 1.856 178.447 176.600 -0.015 0.000 2.124 21 K CA 2.312 58.701 56.287 0.170 0.000 1.411 21 K CB -1.349 31.210 32.500 0.098 0.000 2.664 21 K HN 2.332 nan 8.250 nan 0.000 0.205 22 G N -1.152 107.649 108.800 0.001 0.000 3.815 22 G HA2 -0.493 3.466 3.960 -0.000 0.000 0.223 22 G HA3 -0.493 3.466 3.960 -0.000 0.000 0.223 22 G C 1.335 176.164 174.900 -0.118 0.000 1.393 22 G CA 2.226 47.296 45.100 -0.050 0.000 1.209 22 G HN 1.230 nan 8.290 nan 0.000 0.635 23 T N 0.143 114.524 114.554 -0.288 0.000 2.737 23 T HA -0.020 4.330 4.350 -0.000 0.000 0.269 23 T C 1.942 176.400 174.700 -0.405 0.000 1.040 23 T CA 2.113 63.943 62.100 -0.450 0.000 1.142 23 T CB -0.320 68.048 68.868 -0.833 0.000 0.861 23 T HN 0.477 nan 8.240 nan 0.000 0.456 24 F N 0.846 120.793 119.950 -0.004 0.000 2.765 24 F HA 0.424 4.951 4.527 0.000 0.000 0.302 24 F C 1.537 177.299 175.800 -0.064 0.000 1.111 24 F CA -0.035 57.914 58.000 -0.084 0.000 1.359 24 F CB -0.112 38.824 39.000 -0.107 0.000 1.097 24 F HN 0.367 nan 8.300 nan 0.000 0.577 25 G N 1.592 110.450 108.800 0.097 0.000 2.755 25 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.686 25 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.686 25 G C -0.783 174.159 174.900 0.070 0.000 1.427 25 G CA -1.112 44.037 45.100 0.080 0.000 0.873 25 G HN 0.322 nan 8.290 nan 0.000 0.580 26 R N -0.192 120.343 120.500 0.058 0.000 2.393 26 R HA 0.598 4.938 4.340 -0.000 0.000 0.315 26 R C -0.334 176.000 176.300 0.056 0.000 0.952 26 R CA -0.884 55.249 56.100 0.056 0.000 0.842 26 R CB 2.232 32.561 30.300 0.047 0.000 1.163 26 R HN 0.435 nan 8.270 nan 0.000 0.450 27 V N 4.275 124.225 119.914 0.060 0.000 2.513 27 V HA 0.366 4.486 4.120 -0.000 0.000 0.299 27 V C -0.560 175.576 176.094 0.071 0.000 1.035 27 V CA -0.964 61.372 62.300 0.061 0.000 0.889 27 V CB 1.749 33.606 31.823 0.058 0.000 0.988 27 V HN 0.511 nan 8.190 nan 0.000 0.440 28 L N 5.726 126.993 121.223 0.073 0.000 2.296 28 L HA 0.678 5.018 4.340 -0.000 0.000 0.286 28 L C -0.896 176.016 176.870 0.069 0.000 1.023 28 L CA 0.029 54.923 54.840 0.090 0.000 0.812 28 L CB 1.242 43.367 42.059 0.110 0.000 1.223 28 L HN 0.506 nan 8.230 nan 0.000 0.421 29 L N 6.375 127.633 121.223 0.057 0.000 2.317 29 L HA 0.577 4.916 4.340 -0.000 0.000 0.281 29 L C -0.584 176.293 176.870 0.011 0.000 1.024 29 L CA 0.057 54.918 54.840 0.035 0.000 0.810 29 L CB 1.650 43.724 42.059 0.026 0.000 1.240 29 L HN 0.493 nan 8.230 nan 0.000 0.427 30 I N 2.480 123.060 120.570 0.017 0.000 2.468 30 I HA 0.798 4.968 4.170 -0.000 0.000 0.285 30 I C 0.312 176.444 176.117 0.024 0.000 1.039 30 I CA -0.188 61.114 61.300 0.003 0.000 1.074 30 I CB 1.575 39.592 38.000 0.028 0.000 1.228 30 I HN 0.714 nan 8.210 nan 0.000 0.436 31 G N 2.860 111.668 108.800 0.014 0.000 2.360 31 G HA2 0.429 4.389 3.960 -0.000 0.000 0.276 31 G HA3 0.429 4.389 3.960 -0.000 0.000 0.276 31 G C 0.184 175.113 174.900 0.048 0.000 1.256 31 G CA 0.115 45.242 45.100 0.045 0.000 0.890 31 G HN 1.064 nan 8.290 nan 0.000 0.486 32 G N -0.541 108.304 108.800 0.074 0.000 2.198 32 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.260 32 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.260 32 G C 0.299 175.264 174.900 0.108 0.000 1.025 32 G CA 0.973 46.123 45.100 0.083 0.000 0.769 32 G HN 1.417 nan 8.290 nan 0.000 0.507 33 N N -0.379 118.398 118.700 0.128 0.000 2.492 33 N HA 0.230 4.970 4.740 -0.000 0.000 0.262 33 N C 0.430 175.962 175.510 0.038 0.000 1.202 33 N CA -0.453 52.673 53.050 0.127 0.000 0.926 33 N CB 0.080 38.654 38.487 0.146 0.000 1.078 33 N HN 0.328 nan 8.380 nan 0.000 0.454 34 Y N 4.722 124.869 120.300 -0.256 0.000 2.810 34 Y HA 0.057 4.606 4.550 -0.000 0.000 0.332 34 Y C -1.355 174.309 175.900 -0.393 0.000 1.243 34 Y CA -0.751 57.107 58.100 -0.404 0.000 1.537 34 Y CB 0.758 38.822 38.460 -0.659 0.000 1.265 34 Y HN 0.562 nan 8.280 nan 0.000 0.572 35 P HA 0.095 nan 4.420 nan 0.000 0.259 35 P C -1.099 175.693 177.300 -0.847 0.000 1.530 35 P CA 0.376 62.622 63.100 -1.424 0.000 1.022 35 P CB -0.355 30.395 31.700 -1.584 0.000 1.514 36 Y N -0.484 119.691 120.300 -0.209 0.000 2.882 36 Y HA 0.368 4.918 4.550 -0.000 0.000 0.361 36 Y C 2.168 178.033 175.900 -0.058 0.000 1.058 36 Y CA -0.451 57.583 58.100 -0.109 0.000 1.575 36 Y CB -0.434 37.982 38.460 -0.073 0.000 1.383 36 Y HN -0.010 nan 8.280 nan 0.000 0.515 37 G N 0.742 109.549 108.800 0.011 0.000 2.446 37 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 37 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 37 G C 1.918 176.838 174.900 0.034 0.000 1.168 37 G CA 0.915 46.038 45.100 0.038 0.000 0.771 37 G HN 0.612 nan 8.290 nan 0.000 0.551 38 G N 1.177 109.992 108.800 0.024 0.000 2.475 38 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.220 38 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.220 38 G C 2.030 176.929 174.900 -0.001 0.000 1.125 38 G CA 1.612 46.713 45.100 0.003 0.000 0.755 38 G HN 0.711 nan 8.290 nan 0.000 0.565 39 A N 0.468 123.309 122.820 0.034 0.000 1.908 39 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 39 A C 2.345 179.937 177.584 0.014 0.000 1.181 39 A CA 1.661 53.716 52.037 0.030 0.000 0.627 39 A CB -0.351 18.679 19.000 0.050 0.000 0.818 39 A HN 0.376 nan 8.150 nan 0.000 0.445 40 I N -0.367 120.214 120.570 0.019 0.000 2.617 40 I HA 0.045 4.214 4.170 -0.000 0.000 0.256 40 I C 1.090 177.200 176.117 -0.011 0.000 1.167 40 I CA 0.131 61.436 61.300 0.008 0.000 1.469 40 I CB -0.190 37.816 38.000 0.011 0.000 1.098 40 I HN 0.290 nan 8.210 nan 0.000 0.436 44 A N 0.637 123.465 122.820 0.014 0.000 1.865 44 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 44 A C 2.031 179.636 177.584 0.034 0.000 1.191 44 A CA 1.757 53.809 52.037 0.025 0.000 0.623 44 A CB -0.877 18.135 19.000 0.019 0.000 0.826 44 A HN 0.640 nan 8.150 nan 0.000 0.444 45 L N -0.842 120.393 121.223 0.021 0.000 2.013 45 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 45 L C 3.118 180.016 176.870 0.046 0.000 1.073 45 L CA 1.350 56.208 54.840 0.031 0.000 0.753 45 L CB -0.512 41.549 42.059 0.004 0.000 0.890 45 L HN 0.484 nan 8.230 nan 0.000 0.432 46 A N -1.393 121.456 122.820 0.047 0.000 1.898 46 A HA -0.266 4.053 4.320 -0.000 0.000 0.216 46 A C 2.448 180.083 177.584 0.085 0.000 1.181 46 A CA 1.740 53.819 52.037 0.071 0.000 0.620 46 A CB -1.244 17.800 19.000 0.073 0.000 0.819 46 A HN 0.597 nan 8.150 nan 0.000 0.442 47 C N -0.984 118.359 119.300 0.071 0.000 2.446 47 C HA -0.032 4.428 4.460 -0.000 0.000 0.277 47 C C 2.725 177.754 174.990 0.065 0.000 1.275 47 C CA 1.326 60.390 59.018 0.076 0.000 1.727 47 C CB -1.259 26.518 27.740 0.061 0.000 2.010 47 C HN 0.411 nan 8.230 nan 0.000 0.486 48 V N 1.841 121.788 119.914 0.055 0.000 2.307 48 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 48 V C 2.299 178.414 176.094 0.033 0.000 1.045 48 V CA 2.214 64.539 62.300 0.042 0.000 1.024 48 V CB -0.791 31.061 31.823 0.048 0.000 0.651 48 V HN 0.557 nan 8.190 nan 0.000 0.449 49 N N 0.305 119.035 118.700 0.049 0.000 2.309 49 N HA -0.096 4.644 4.740 -0.000 0.000 0.182 49 N C 1.925 177.470 175.510 0.059 0.000 1.018 49 N CA 1.433 54.513 53.050 0.049 0.000 0.876 49 N CB -0.129 38.393 38.487 0.060 0.000 0.972 49 N HN 0.400 nan 8.380 nan 0.000 0.434 50 S N -0.620 115.134 115.700 0.090 0.000 2.515 50 S HA 0.107 4.577 4.470 -0.000 0.000 0.231 50 S C 1.443 176.034 174.600 -0.016 0.000 0.987 50 S CA 0.785 59.056 58.200 0.120 0.000 0.936 50 S CB 0.201 63.560 63.200 0.265 0.000 0.766 50 S HN 0.601 nan 8.310 nan 0.000 0.528 51 G N 0.902 109.675 108.800 -0.045 0.000 2.154 51 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.186 51 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.186 51 G C 0.126 174.949 174.900 -0.128 0.000 1.000 51 G CA -0.290 44.728 45.100 -0.136 0.000 0.664 51 G HN 0.799 nan 8.290 nan 0.000 0.513 52 A N 0.332 123.123 122.820 -0.049 0.000 2.565 52 A HA 0.534 4.854 4.320 -0.000 0.000 0.237 52 A C 1.861 179.454 177.584 0.015 0.000 1.053 52 A CA 1.476 53.509 52.037 -0.006 0.000 0.755 52 A CB 0.185 19.200 19.000 0.026 0.000 0.980 52 A HN 1.629 nan 8.150 nan 0.000 0.506 53 G N 1.002 109.848 108.800 0.076 0.000 2.421 53 G HA2 0.165 4.125 3.960 -0.000 0.000 0.216 53 G HA3 0.165 4.125 3.960 -0.000 0.000 0.216 53 G C 0.346 175.286 174.900 0.066 0.000 1.171 53 G CA 1.448 46.612 45.100 0.105 0.000 0.775 53 G HN 0.831 nan 8.290 nan 0.000 0.543 54 L N -0.173 121.088 121.223 0.064 0.000 2.455 54 L HA 0.653 4.993 4.340 -0.000 0.000 0.264 54 L C -1.211 175.697 176.870 0.063 0.000 0.968 54 L CA -0.750 54.125 54.840 0.059 0.000 0.827 54 L CB 2.639 44.733 42.059 0.058 0.000 1.317 54 L HN -0.098 nan 8.230 nan 0.000 0.407 55 V N 3.164 123.119 119.914 0.068 0.000 2.487 55 V HA 0.718 4.838 4.120 -0.000 0.000 0.298 55 V C -0.421 175.729 176.094 0.094 0.000 1.028 55 V CA -0.376 61.968 62.300 0.075 0.000 0.860 55 V CB 2.017 33.880 31.823 0.067 0.000 0.991 55 V HN 0.842 nan 8.190 nan 0.000 0.427 56 T N 3.950 118.567 114.554 0.105 0.000 2.861 56 T HA 0.660 5.010 4.350 -0.000 0.000 0.287 56 T C -0.646 174.130 174.700 0.127 0.000 1.003 56 T CA -0.516 61.672 62.100 0.147 0.000 0.977 56 T CB 1.916 70.893 68.868 0.181 0.000 0.996 56 T HN 0.339 nan 8.240 nan 0.000 0.448 57 V N 2.055 122.031 119.914 0.104 0.000 2.448 57 V HA 0.753 4.873 4.120 -0.000 0.000 0.295 57 V C 0.028 175.991 176.094 -0.220 0.000 1.025 57 V CA -1.073 61.217 62.300 -0.017 0.000 0.859 57 V CB 1.449 33.248 31.823 -0.039 0.000 0.988 57 V HN 1.096 nan 8.190 nan 0.000 0.431 58 A N 3.439 126.055 122.820 -0.341 0.000 2.253 58 A HA 0.788 5.108 4.320 -0.000 0.000 0.316 58 A C 0.031 177.396 177.584 -0.365 0.000 1.327 58 A CA -0.189 51.405 52.037 -0.739 0.000 0.917 58 A CB 0.942 19.611 19.000 -0.552 0.000 1.162 58 A HN 0.835 nan 8.150 nan 0.000 0.535 59 T N 0.388 114.737 114.554 -0.342 0.000 2.778 59 T HA 0.437 4.787 4.350 -0.000 0.000 0.293 59 T C -0.739 173.928 174.700 -0.056 0.000 1.144 59 T CA -0.478 61.548 62.100 -0.123 0.000 1.010 59 T CB 0.874 69.696 68.868 -0.077 0.000 1.325 59 T HN 0.794 nan 8.240 nan 0.000 0.515 60 H N 1.698 120.745 119.070 -0.039 0.000 2.929 60 H HA 0.294 4.850 4.556 -0.000 0.000 0.317 60 H C 1.639 176.960 175.328 -0.011 0.000 1.031 60 H CA 0.850 56.896 56.048 -0.004 0.000 1.466 60 H CB 0.907 30.701 29.762 0.053 0.000 1.482 60 H HN 0.697 nan 8.280 nan 0.000 0.561 61 K N 3.062 123.180 120.400 -0.470 0.000 2.108 61 K HA -0.313 4.007 4.320 -0.000 0.000 0.219 61 K C 0.421 176.924 176.600 -0.161 0.000 1.054 61 K CA 2.465 58.558 56.287 -0.323 0.000 0.945 61 K CB -0.089 32.176 32.500 -0.393 0.000 0.728 61 K HN 0.728 nan 8.250 nan 0.000 0.462 62 D N -0.324 120.015 120.400 -0.102 0.000 2.352 62 D HA -0.048 4.592 4.640 -0.000 0.000 0.232 62 D C 0.864 177.263 176.300 0.164 0.000 1.055 62 D CA 0.576 54.652 54.000 0.127 0.000 0.891 62 D CB -0.086 40.859 40.800 0.241 0.000 0.897 62 D HN 0.373 nan 8.370 nan 0.000 0.529 63 N N -0.239 118.545 118.700 0.139 0.000 2.181 63 N HA 0.114 4.854 4.740 -0.000 0.000 0.207 63 N C 1.333 176.860 175.510 0.028 0.000 1.182 63 N CA -0.023 53.090 53.050 0.104 0.000 0.893 63 N CB 0.381 38.947 38.487 0.131 0.000 1.032 63 N HN -0.027 nan 8.380 nan 0.000 0.513 64 I N -0.132 120.434 120.570 -0.008 0.000 2.315 64 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 64 I C 1.690 177.772 176.117 -0.060 0.000 1.117 64 I CA 1.105 62.354 61.300 -0.084 0.000 1.404 64 I CB -0.313 37.654 38.000 -0.053 0.000 1.071 64 I HN 0.133 nan 8.210 nan 0.000 0.419 65 T N 0.709 115.285 114.554 0.035 0.000 2.708 65 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 65 T C 2.076 176.828 174.700 0.085 0.000 1.037 65 T CA 1.531 63.680 62.100 0.082 0.000 1.146 65 T CB -0.358 68.553 68.868 0.072 0.000 0.865 65 T HN 0.473 nan 8.240 nan 0.000 0.435 66 A N 1.128 123.994 122.820 0.077 0.000 1.902 66 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 66 A C 2.270 179.958 177.584 0.173 0.000 1.181 66 A CA 1.338 53.445 52.037 0.117 0.000 0.623 66 A CB -0.834 18.237 19.000 0.118 0.000 0.818 66 A HN 0.434 nan 8.150 nan 0.000 0.443 67 L N -0.763 120.506 121.223 0.077 0.000 2.012 67 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 67 L C 2.279 179.207 176.870 0.098 0.000 1.073 67 L CA 2.503 57.368 54.840 0.042 0.000 0.748 67 L CB -0.624 41.365 42.059 -0.117 0.000 0.891 67 L HN 0.577 nan 8.230 nan 0.000 0.431 68 H N -1.469 117.658 119.070 0.095 0.000 2.495 68 H HA -0.075 4.481 4.556 -0.000 0.000 0.287 68 H C 2.410 177.767 175.328 0.050 0.000 1.033 68 H CA 0.792 56.883 56.048 0.071 0.000 1.307 68 H CB 0.103 29.896 29.762 0.053 0.000 1.401 68 H HN 0.588 nan 8.280 nan 0.000 0.555 69 S N 0.112 115.899 115.700 0.145 0.000 2.383 69 S HA -0.224 4.246 4.470 -0.000 0.000 0.229 69 S C 1.723 176.286 174.600 -0.061 0.000 1.030 69 S CA 1.285 59.489 58.200 0.006 0.000 1.002 69 S CB -0.254 62.903 63.200 -0.072 0.000 0.829 69 S HN 0.567 nan 8.310 nan 0.000 0.467 70 H N -0.205 118.908 119.070 0.072 0.000 2.465 70 H HA 0.399 4.955 4.556 -0.000 0.000 0.289 70 H C -0.059 175.311 175.328 0.070 0.000 1.022 70 H CA 0.812 56.896 56.048 0.059 0.000 1.340 70 H CB 0.319 30.110 29.762 0.048 0.000 1.437 70 H HN 0.336 nan 8.280 nan 0.000 0.539 71 L N 1.957 123.315 121.223 0.224 0.000 2.440 71 L HA 0.234 4.574 4.340 -0.000 0.000 0.261 71 L C -2.182 174.839 176.870 0.252 0.000 1.382 71 L CA -1.226 53.728 54.840 0.190 0.000 0.871 71 L CB 1.521 43.677 42.059 0.162 0.000 1.052 71 L HN -0.200 nan 8.230 nan 0.000 0.509 72 P HA -0.086 nan 4.420 nan 0.000 0.226 72 P C 0.723 178.061 177.300 0.064 0.000 1.153 72 P CA 0.879 64.020 63.100 0.069 0.000 0.777 72 P CB 0.487 32.173 31.700 -0.023 0.000 0.794 73 E N -0.077 120.178 120.200 0.091 0.000 2.333 73 E HA 0.008 4.358 4.350 -0.000 0.000 0.198 73 E C 1.169 177.832 176.600 0.105 0.000 1.007 73 E CA 0.679 57.125 56.400 0.075 0.000 0.845 73 E CB -0.392 29.345 29.700 0.062 0.000 0.766 73 E HN 0.309 nan 8.360 nan 0.000 0.507 77 F N 0.167 120.127 119.950 0.017 0.000 2.664 77 F HA 0.852 5.379 4.527 -0.000 0.000 0.317 77 F C -0.286 175.515 175.800 0.002 0.000 1.108 77 F CA -0.946 57.064 58.000 0.016 0.000 0.957 77 F CB 0.692 39.707 39.000 0.024 0.000 1.365 77 F HN 0.535 nan 8.300 nan 0.000 0.475 81 E N 2.481 122.766 120.200 0.143 0.000 1.858 81 E HA 0.447 4.796 4.350 -0.000 0.000 0.267 81 E C 1.506 178.199 176.600 0.153 0.000 1.215 81 E CA 0.446 56.935 56.400 0.148 0.000 0.952 81 E CB 1.364 31.175 29.700 0.186 0.000 1.058 81 E HN 0.695 nan 8.360 nan 0.000 0.407 82 K N 2.800 123.261 120.400 0.102 0.000 2.057 82 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 82 K C 1.359 178.001 176.600 0.070 0.000 1.049 82 K CA 1.778 58.120 56.287 0.091 0.000 0.931 82 K CB -0.357 32.183 32.500 0.067 0.000 0.714 82 K HN 0.250 nan 8.250 nan 0.000 0.440 83 D N -0.669 119.756 120.400 0.041 0.000 2.183 83 D HA -0.049 4.591 4.640 -0.000 0.000 0.203 83 D C 2.037 178.323 176.300 -0.023 0.000 0.969 83 D CA 0.829 54.836 54.000 0.011 0.000 0.842 83 D CB -0.052 40.749 40.800 0.001 0.000 0.957 83 D HN 0.500 nan 8.370 nan 0.000 0.484 84 R N 0.187 120.658 120.500 -0.050 0.000 2.073 84 R HA -0.072 4.268 4.340 -0.000 0.000 0.229 84 R C 2.205 178.377 176.300 -0.213 0.000 1.120 84 R CA 0.541 56.518 56.100 -0.205 0.000 0.967 84 R CB -0.331 29.762 30.300 -0.346 0.000 0.862 84 R HN 0.094 nan 8.270 nan 0.000 0.436 85 L N 0.718 121.990 121.223 0.082 0.000 2.043 85 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 85 L C 2.040 178.987 176.870 0.128 0.000 1.075 85 L CA 1.941 56.955 54.840 0.290 0.000 0.752 85 L CB -0.675 41.581 42.059 0.328 0.000 0.891 85 L HN 0.084 nan 8.230 nan 0.000 0.432 86 S N -0.739 115.001 115.700 0.065 0.000 2.348 86 S HA -0.222 4.248 4.470 -0.000 0.000 0.221 86 S C 1.893 176.498 174.600 0.008 0.000 1.033 86 S CA 1.381 59.603 58.200 0.036 0.000 1.010 86 S CB -0.301 62.914 63.200 0.025 0.000 0.891 86 S HN 0.615 nan 8.310 nan 0.000 0.442 87 E N 0.863 121.048 120.200 -0.026 0.000 2.097 87 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 87 E C 2.332 178.908 176.600 -0.040 0.000 1.000 87 E CA 1.154 57.527 56.400 -0.045 0.000 0.804 87 E CB -0.504 29.148 29.700 -0.081 0.000 0.740 87 E HN 0.492 nan 8.360 nan 0.000 0.454 88 Q N -0.724 119.046 119.800 -0.050 0.000 2.167 88 Q HA 0.053 4.393 4.340 -0.000 0.000 0.202 88 Q C 2.388 178.417 176.000 0.048 0.000 0.970 88 Q CA 0.910 56.710 55.803 -0.005 0.000 0.855 88 Q CB -0.324 28.425 28.738 0.019 0.000 0.911 88 Q HN 0.476 nan 8.270 nan 0.000 0.438 89 I N 0.860 121.462 120.570 0.054 0.000 2.179 89 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 89 I C 2.507 178.636 176.117 0.020 0.000 1.088 89 I CA 1.779 63.106 61.300 0.044 0.000 1.357 89 I CB -0.512 37.510 38.000 0.038 0.000 1.051 89 I HN 0.258 nan 8.210 nan 0.000 0.409 90 T N -1.000 113.559 114.554 0.008 0.000 2.915 90 T HA -0.059 4.290 4.350 -0.000 0.000 0.269 90 T C 1.778 176.478 174.700 0.001 0.000 1.071 90 T CA 0.995 63.095 62.100 -0.001 0.000 1.132 90 T CB -0.289 68.575 68.868 -0.007 0.000 0.878 90 T HN 0.334 nan 8.240 nan 0.000 0.479 91 A N 1.130 123.952 122.820 0.004 0.000 2.123 91 A HA 0.708 5.027 4.320 -0.000 0.000 0.214 91 A C 1.524 179.119 177.584 0.018 0.000 1.152 91 A CA 0.382 52.423 52.037 0.006 0.000 0.728 91 A CB -0.640 18.361 19.000 0.002 0.000 0.814 91 A HN 0.809 nan 8.150 nan 0.000 0.464 92 A N -0.065 122.771 122.820 0.027 0.000 2.316 92 A HA 0.478 4.798 4.320 -0.000 0.000 0.284 92 A C 0.304 177.905 177.584 0.029 0.000 1.115 92 A CA -0.210 51.849 52.037 0.036 0.000 0.812 92 A CB 0.402 19.432 19.000 0.049 0.000 1.064 92 A HN 0.271 nan 8.150 nan 0.000 0.489 93 D N 0.298 120.719 120.400 0.036 0.000 2.277 93 D HA 0.108 4.748 4.640 -0.000 0.000 0.209 93 D C -0.065 176.260 176.300 0.043 0.000 0.970 93 D CA 1.199 55.222 54.000 0.038 0.000 0.874 93 D CB 0.414 41.246 40.800 0.053 0.000 0.982 93 D HN 0.220 nan 8.370 nan 0.000 0.504 94 V N 1.532 121.474 119.914 0.047 0.000 2.588 94 V HA 0.293 4.413 4.120 -0.000 0.000 0.304 94 V C -0.342 175.780 176.094 0.047 0.000 1.042 94 V CA -0.759 61.569 62.300 0.047 0.000 0.877 94 V CB 2.851 34.706 31.823 0.052 0.000 0.996 94 V HN -0.247 nan 8.190 nan 0.000 0.425 95 V N 6.082 126.022 119.914 0.043 0.000 2.350 95 V HA 0.472 4.592 4.120 -0.000 0.000 0.285 95 V C -0.180 175.944 176.094 0.051 0.000 1.014 95 V CA -0.371 61.956 62.300 0.046 0.000 0.831 95 V CB 1.420 33.264 31.823 0.035 0.000 1.000 95 V HN 0.675 nan 8.190 nan 0.000 0.433 99 P HA 0.306 nan 4.420 nan 0.000 0.269 99 P C 1.009 178.325 177.300 0.028 0.000 1.252 99 P CA 1.622 64.730 63.100 0.014 0.000 0.780 99 P CB 0.391 32.098 31.700 0.011 0.000 0.829 100 G N 3.106 111.910 108.800 0.005 0.000 2.155 100 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.257 100 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.257 100 G C 0.600 175.575 174.900 0.125 0.000 0.983 100 G CA 0.207 45.349 45.100 0.069 0.000 0.676 100 G HN 0.521 nan 8.290 nan 0.000 0.528 101 L N 0.036 121.303 121.223 0.074 0.000 2.131 101 L HA 0.475 4.815 4.340 -0.000 0.000 0.210 101 L C 2.041 178.985 176.870 0.123 0.000 1.092 101 L CA 2.771 57.671 54.840 0.100 0.000 0.759 101 L CB -0.550 41.568 42.059 0.098 0.000 0.903 101 L HN 2.203 nan 8.230 nan 0.000 0.435 102 A N -0.788 122.086 122.820 0.090 0.000 6.366 102 A HA -0.308 4.012 4.320 -0.000 0.000 0.248 102 A C 0.822 178.442 177.584 0.060 0.000 2.181 102 A CA 1.103 53.204 52.037 0.106 0.000 0.702 102 A CB -1.401 17.764 19.000 0.275 0.000 1.003 102 A HN 0.468 nan 8.150 nan 0.000 0.367 103 E N -0.263 119.972 120.200 0.059 0.000 2.715 103 E HA 0.129 4.479 4.350 -0.000 0.000 0.224 103 E C -0.189 176.424 176.600 0.022 0.000 0.962 103 E CA 0.261 56.670 56.400 0.016 0.000 1.145 103 E CB 0.252 29.944 29.700 -0.013 0.000 1.083 103 E HN 0.801 nan 8.360 nan 0.000 0.506 104 D N 0.442 120.873 120.400 0.051 0.000 2.314 104 D HA -0.084 4.556 4.640 -0.000 0.000 0.252 104 D C 0.807 177.131 176.300 0.040 0.000 1.295 104 D CA -0.078 53.949 54.000 0.046 0.000 0.995 104 D CB 0.578 41.416 40.800 0.064 0.000 1.125 104 D HN -0.295 nan 8.370 nan 0.000 0.537 105 D N -1.217 119.207 120.400 0.039 0.000 2.117 105 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 105 D C 1.891 178.223 176.300 0.054 0.000 0.987 105 D CA 0.612 54.634 54.000 0.037 0.000 0.829 105 D CB -0.265 40.555 40.800 0.032 0.000 0.961 105 D HN 0.278 nan 8.370 nan 0.000 0.460 106 L N 0.941 122.204 121.223 0.067 0.000 2.083 106 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 106 L C 2.083 179.009 176.870 0.094 0.000 1.083 106 L CA 1.687 56.576 54.840 0.082 0.000 0.752 106 L CB -0.690 41.427 42.059 0.097 0.000 0.899 106 L HN -0.048 nan 8.230 nan 0.000 0.433 107 A N -1.410 121.465 122.820 0.093 0.000 1.898 107 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 107 A C 2.252 179.911 177.584 0.126 0.000 1.181 107 A CA 1.485 53.587 52.037 0.108 0.000 0.620 107 A CB -0.572 18.482 19.000 0.090 0.000 0.819 107 A HN 0.545 nan 8.150 nan 0.000 0.442 108 Q N -0.537 119.310 119.800 0.078 0.000 2.119 108 Q HA -0.109 4.231 4.340 -0.000 0.000 0.201 108 Q C 2.211 178.285 176.000 0.123 0.000 0.972 108 Q CA 1.971 57.814 55.803 0.067 0.000 0.847 108 Q CB -0.681 28.055 28.738 -0.003 0.000 0.903 108 Q HN 0.662 nan 8.270 nan 0.000 0.433 109 T N 0.435 115.050 114.554 0.101 0.000 2.708 109 T HA -0.114 4.235 4.350 -0.000 0.000 0.266 109 T C 1.816 176.594 174.700 0.130 0.000 1.037 109 T CA 1.917 64.078 62.100 0.102 0.000 1.146 109 T CB -0.310 68.606 68.868 0.079 0.000 0.865 109 T HN 0.351 nan 8.240 nan 0.000 0.435 110 T N 1.752 116.389 114.554 0.138 0.000 2.708 110 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 110 T C 1.564 176.367 174.700 0.172 0.000 1.037 110 T CA 1.017 63.200 62.100 0.139 0.000 1.146 110 T CB -0.609 68.334 68.868 0.125 0.000 0.865 110 T HN 0.355 nan 8.240 nan 0.000 0.435 111 F N 2.489 122.481 119.950 0.069 0.000 2.091 111 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 111 F C 1.983 177.857 175.800 0.124 0.000 1.103 111 F CA 1.654 59.702 58.000 0.080 0.000 1.228 111 F CB -0.234 38.772 39.000 0.010 0.000 0.984 111 F HN 0.081 nan 8.300 nan 0.000 0.477 112 D N -0.287 120.305 120.400 0.320 0.000 2.224 112 D HA -0.114 4.526 4.640 -0.000 0.000 0.205 112 D C 2.504 178.905 176.300 0.168 0.000 0.965 112 D CA 1.187 55.337 54.000 0.249 0.000 0.852 112 D CB -0.325 40.593 40.800 0.196 0.000 0.947 112 D HN 0.249 nan 8.370 nan 0.000 0.494 113 V N 0.795 120.785 119.914 0.127 0.000 2.244 113 V HA -0.212 3.908 4.120 -0.000 0.000 0.244 113 V C 2.722 178.859 176.094 0.072 0.000 1.042 113 V CA 1.055 63.411 62.300 0.094 0.000 1.006 113 V CB -0.560 31.317 31.823 0.090 0.000 0.641 113 V HN 0.033 nan 8.190 nan 0.000 0.446 114 V N -0.852 119.093 119.914 0.050 0.000 2.252 114 V HA -0.332 3.788 4.120 -0.000 0.000 0.249 114 V C 2.152 178.242 176.094 -0.007 0.000 1.056 114 V CA 2.528 64.832 62.300 0.008 0.000 1.022 114 V CB -0.797 31.009 31.823 -0.029 0.000 0.641 114 V HN 0.750 nan 8.190 nan 0.000 0.445 115 W N 0.380 121.537 121.300 -0.239 0.000 2.325 115 W HA -0.248 4.412 4.660 0.000 0.000 0.299 115 W C 2.404 178.871 176.519 -0.088 0.000 1.215 115 W CA 2.089 59.304 57.345 -0.216 0.000 1.244 115 W CB -0.083 29.223 29.460 -0.257 0.000 1.140 115 W HN 0.321 nan 8.180 nan 0.000 0.523 116 Q N -0.725 119.121 119.800 0.078 0.000 2.398 116 Q HA 0.089 4.429 4.340 -0.000 0.000 0.204 116 Q C 1.974 177.957 176.000 -0.029 0.000 0.932 116 Q CA 0.941 56.758 55.803 0.022 0.000 0.916 116 Q CB 0.067 28.850 28.738 0.075 0.000 1.024 116 Q HN 0.436 nan 8.270 nan 0.000 0.504 117 A N -0.361 122.439 122.820 -0.032 0.000 2.220 117 A HA 0.254 4.574 4.320 -0.000 0.000 0.211 117 A C 0.841 178.389 177.584 -0.061 0.000 1.176 117 A CA -0.180 51.838 52.037 -0.030 0.000 0.834 117 A CB 0.230 19.230 19.000 -0.000 0.000 0.868 117 A HN 0.356 nan 8.150 nan 0.000 0.488 118 I N 1.665 122.166 120.570 -0.116 0.000 2.692 118 I HA 0.089 4.259 4.170 -0.000 0.000 0.284 118 I C 0.228 176.275 176.117 -0.117 0.000 1.159 118 I CA 0.451 61.670 61.300 -0.134 0.000 1.423 118 I CB -0.047 37.816 38.000 -0.230 0.000 1.380 118 I HN 0.380 nan 8.210 nan 0.000 0.580 119 E N 7.102 127.255 120.200 -0.078 0.000 2.235 119 E HA 0.317 4.667 4.350 -0.000 0.000 0.265 119 E C -1.825 174.746 176.600 -0.048 0.000 0.940 119 E CA -1.524 54.843 56.400 -0.056 0.000 0.819 119 E CB 1.156 30.836 29.700 -0.034 0.000 1.206 119 E HN 0.296 nan 8.360 nan 0.000 0.409 120 P HA -0.177 nan 4.420 nan 0.000 0.220 120 P C 0.986 178.279 177.300 -0.011 0.000 1.148 120 P CA 1.471 64.558 63.100 -0.021 0.000 0.803 120 P CB 0.103 31.795 31.700 -0.014 0.000 0.782 121 K N -0.438 119.955 120.400 -0.011 0.000 2.459 121 K HA -0.009 4.311 4.320 -0.000 0.000 0.193 121 K C 1.132 177.735 176.600 0.004 0.000 1.030 121 K CA 0.692 56.976 56.287 -0.004 0.000 1.026 121 K CB -0.976 31.518 32.500 -0.010 0.000 0.809 121 K HN 0.366 nan 8.250 nan 0.000 0.504 122 Q N 0.449 120.249 119.800 -0.001 0.000 2.259 122 Q HA 0.256 4.596 4.340 -0.000 0.000 0.246 122 Q C -0.717 175.292 176.000 0.015 0.000 0.920 122 Q CA -0.491 55.316 55.803 0.007 0.000 0.895 122 Q CB 1.618 30.352 28.738 -0.007 0.000 1.220 122 Q HN 0.289 nan 8.270 nan 0.000 0.439 123 T N 2.474 117.046 114.554 0.031 0.000 2.771 123 T HA 0.396 4.746 4.350 -0.000 0.000 0.291 123 T C -0.810 173.913 174.700 0.038 0.000 0.954 123 T CA -0.510 61.613 62.100 0.038 0.000 1.045 123 T CB 0.435 69.334 68.868 0.051 0.000 0.917 123 T HN 0.251 nan 8.240 nan 0.000 0.484 124 L N 5.199 126.450 121.223 0.046 0.000 2.319 124 L HA 0.622 4.962 4.340 -0.000 0.000 0.281 124 L C -1.155 175.768 176.870 0.089 0.000 1.005 124 L CA -0.549 54.329 54.840 0.063 0.000 0.828 124 L CB 0.679 42.774 42.059 0.061 0.000 1.227 124 L HN 0.603 nan 8.230 nan 0.000 0.415 125 I N 6.357 126.975 120.570 0.080 0.000 2.339 125 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 125 I C -0.499 175.681 176.117 0.105 0.000 0.994 125 I CA -0.339 61.006 61.300 0.074 0.000 1.191 125 I CB 1.333 39.356 38.000 0.039 0.000 1.343 125 I HN 0.472 nan 8.210 nan 0.000 0.458 126 I N 5.496 126.146 120.570 0.133 0.000 2.355 126 I HA 0.329 4.498 4.170 -0.000 0.000 0.288 126 I C -0.632 175.550 176.117 0.108 0.000 0.999 126 I CA -0.185 61.221 61.300 0.177 0.000 1.163 126 I CB 1.368 39.545 38.000 0.296 0.000 1.316 126 I HN 0.572 nan 8.210 nan 0.000 0.454 127 D N 3.943 124.393 120.400 0.084 0.000 2.419 127 D HA 0.672 5.312 4.640 -0.000 0.000 0.234 127 D C 0.714 177.029 176.300 0.024 0.000 1.014 127 D CA 0.501 54.513 54.000 0.020 0.000 0.919 127 D CB 1.833 42.630 40.800 -0.006 0.000 1.366 127 D HN 0.641 nan 8.370 nan 0.000 0.490 128 G N 1.190 109.976 108.800 -0.022 0.000 2.672 128 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.324 128 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.324 128 G C 1.298 176.212 174.900 0.024 0.000 1.286 128 G CA 1.369 46.469 45.100 -0.001 0.000 1.004 128 G HN 1.139 nan 8.290 nan 0.000 0.548 129 S N 0.459 116.159 115.700 0.000 0.000 2.469 129 S HA 0.210 4.680 4.470 -0.000 0.000 0.238 129 S C 2.520 177.128 174.600 0.013 0.000 0.998 129 S CA 1.767 59.960 58.200 -0.011 0.000 0.957 129 S CB -0.415 62.756 63.200 -0.049 0.000 0.764 129 S HN 1.983 nan 8.310 nan 0.000 0.514 130 A N 1.623 124.486 122.820 0.073 0.000 2.121 130 A HA 0.169 4.488 4.320 -0.000 0.000 0.218 130 A C 2.086 179.751 177.584 0.135 0.000 1.154 130 A CA 0.890 53.021 52.037 0.156 0.000 0.679 130 A CB -0.545 18.624 19.000 0.281 0.000 0.795 130 A HN 0.559 nan 8.150 nan 0.000 0.458 131 I N 0.830 121.463 120.570 0.104 0.000 2.252 131 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 131 I C 1.731 177.871 176.117 0.038 0.000 1.102 131 I CA 1.157 62.527 61.300 0.117 0.000 1.385 131 I CB -1.445 36.633 38.000 0.131 0.000 1.064 131 I HN 0.359 nan 8.210 nan 0.000 0.414 132 N N 1.119 119.813 118.700 -0.011 0.000 2.149 132 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 132 N C 1.850 177.256 175.510 -0.172 0.000 1.019 132 N CA 1.139 54.148 53.050 -0.069 0.000 0.857 132 N CB -0.411 38.038 38.487 -0.063 0.000 0.997 132 N HN 0.214 nan 8.380 nan 0.000 0.426 133 L N 0.748 121.812 121.223 -0.264 0.000 2.093 133 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 133 L C 2.191 178.565 176.870 -0.826 0.000 1.085 133 L CA 0.795 55.284 54.840 -0.584 0.000 0.755 133 L CB -0.970 40.633 42.059 -0.760 0.000 0.904 133 L HN 0.128 nan 8.230 nan 0.000 0.435 134 L N -0.570 120.337 121.223 -0.526 0.000 2.141 134 L HA -0.074 4.265 4.340 -0.000 0.000 0.209 134 L C 2.427 179.164 176.870 -0.221 0.000 1.094 134 L CA 1.853 56.507 54.840 -0.310 0.000 0.763 134 L CB -0.773 41.341 42.059 0.092 0.000 0.908 134 L HN 0.175 nan 8.230 nan 0.000 0.437 135 A N -0.242 122.493 122.820 -0.142 0.000 1.930 135 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 135 A C 2.557 180.053 177.584 -0.147 0.000 1.175 135 A CA 2.102 54.082 52.037 -0.095 0.000 0.627 135 A CB -0.881 18.083 19.000 -0.060 0.000 0.815 135 A HN 0.433 nan 8.150 nan 0.000 0.443 136 K N 0.729 121.009 120.400 -0.200 0.000 2.097 136 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 136 K C 1.574 178.062 176.600 -0.186 0.000 1.049 136 K CA 1.566 57.743 56.287 -0.184 0.000 0.933 136 K CB -0.625 31.752 32.500 -0.204 0.000 0.717 136 K HN 0.910 nan 8.250 nan 0.000 0.442 137 R N -1.704 118.646 120.500 -0.249 0.000 2.740 137 R HA 0.722 5.062 4.340 -0.000 0.000 0.223 137 R C 0.424 176.591 176.300 -0.222 0.000 1.362 137 R CA -0.213 55.749 56.100 -0.230 0.000 1.069 137 R CB 0.538 30.672 30.300 -0.277 0.000 1.739 137 R HN 0.240 nan 8.270 nan 0.000 0.533 141 I N 0.786 121.401 120.570 0.074 0.000 2.336 141 I HA 0.373 4.543 4.170 -0.000 0.000 0.292 141 I C -0.683 175.498 176.117 0.107 0.000 0.991 141 I CA -0.684 60.698 61.300 0.137 0.000 1.227 141 I CB 1.078 39.139 38.000 0.101 0.000 1.366 141 I HN 0.369 nan 8.210 nan 0.000 0.466 142 W N 7.734 129.103 121.300 0.115 0.000 2.316 142 W HA 0.322 4.981 4.660 -0.001 0.000 0.311 142 W C -1.261 175.165 176.519 -0.155 0.000 1.217 142 W CA -1.406 55.961 57.345 0.036 0.000 1.199 142 W CB 0.102 29.623 29.460 0.103 0.000 1.202 142 W HN 0.373 nan 8.180 nan 0.000 0.528 143 P HA -0.043 nan 4.420 nan 0.000 0.229 143 P C 0.246 177.465 177.300 -0.134 0.000 1.160 143 P CA 1.050 63.981 63.100 -0.281 0.000 0.777 143 P CB 0.732 32.078 31.700 -0.590 0.000 0.814 144 T N -1.361 113.161 114.554 -0.053 0.000 2.868 144 T HA 0.344 4.694 4.350 -0.000 0.000 0.306 144 T C 0.254 174.987 174.700 0.056 0.000 1.224 144 T CA -0.622 61.478 62.100 -0.001 0.000 1.012 144 T CB 1.751 70.604 68.868 -0.024 0.000 1.221 144 T HN -0.252 nan 8.240 nan 0.000 0.499 145 K N 0.823 121.239 120.400 0.027 0.000 2.356 145 K HA 0.183 4.503 4.320 -0.000 0.000 0.195 145 K C 0.591 177.187 176.600 -0.006 0.000 1.037 145 K CA 0.271 56.559 56.287 0.002 0.000 1.014 145 K CB 0.334 32.835 32.500 0.001 0.000 0.815 145 K HN 0.512 nan 8.250 nan 0.000 0.507 146 Q N 1.783 121.591 119.800 0.014 0.000 3.181 146 Q HA 0.191 4.531 4.340 -0.000 0.000 0.293 146 Q C -0.679 175.339 176.000 0.031 0.000 1.406 146 Q CA 0.095 55.911 55.803 0.021 0.000 1.026 146 Q CB 0.222 28.978 28.738 0.030 0.000 1.630 146 Q HN 0.111 nan 8.270 nan 0.000 0.553 147 I N 2.211 122.793 120.570 0.020 0.000 2.359 147 I HA 0.395 4.565 4.170 -0.000 0.000 0.294 147 I C 0.063 176.189 176.117 0.016 0.000 0.987 147 I CA -0.682 60.647 61.300 0.048 0.000 1.225 147 I CB 1.261 39.286 38.000 0.040 0.000 1.366 147 I HN 0.348 nan 8.210 nan 0.000 0.466 148 I N 6.838 127.428 120.570 0.033 0.000 2.406 148 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 148 I C -0.546 175.569 176.117 -0.003 0.000 0.999 148 I CA -0.613 60.682 61.300 -0.008 0.000 1.124 148 I CB 1.956 39.948 38.000 -0.013 0.000 1.289 148 I HN 0.257 nan 8.210 nan 0.000 0.441 149 L N 5.708 126.890 121.223 -0.068 0.000 2.296 149 L HA 0.502 4.842 4.340 -0.000 0.000 0.286 149 L C 0.148 176.944 176.870 -0.123 0.000 1.023 149 L CA -0.413 54.385 54.840 -0.070 0.000 0.812 149 L CB 1.697 43.675 42.059 -0.136 0.000 1.223 149 L HN 0.622 nan 8.230 nan 0.000 0.421 150 T N -0.421 114.077 114.554 -0.093 0.000 3.466 150 T HA 0.415 4.764 4.350 -0.000 0.000 0.297 150 T C -2.650 171.953 174.700 -0.161 0.000 1.640 150 T CA -1.659 60.354 62.100 -0.146 0.000 1.631 150 T CB 0.347 69.129 68.868 -0.144 0.000 0.928 150 T HN 0.212 nan 8.240 nan 0.000 0.688 151 P HA 0.403 nan 4.420 nan 0.000 0.285 151 P C -0.224 177.012 177.300 -0.106 0.000 1.269 151 P CA -0.547 62.512 63.100 -0.068 0.000 0.844 151 P CB 1.006 32.765 31.700 0.099 0.000 1.094 152 H N 0.216 119.304 119.070 0.030 0.000 2.660 152 H HA 0.068 4.624 4.556 -0.000 0.000 0.374 152 H C 1.998 177.371 175.328 0.075 0.000 1.291 152 H CA 0.493 56.558 56.048 0.027 0.000 1.437 152 H CB 0.224 29.991 29.762 0.008 0.000 1.509 152 H HN 0.494 nan 8.280 nan 0.000 0.614 153 Q N 1.618 121.552 119.800 0.223 0.000 2.118 153 Q HA -0.267 4.073 4.340 -0.000 0.000 0.211 153 Q C 2.389 178.489 176.000 0.167 0.000 0.998 153 Q CA 3.145 59.052 55.803 0.174 0.000 0.872 153 Q CB -1.200 nan 28.738 nan 0.000 0.925 153 Q HN 0.795 nan 8.270 nan 0.000 0.414 154 K N 0.573 121.049 120.400 0.127 0.000 2.167 154 K HA -0.009 4.311 4.320 -0.000 0.000 0.203 154 K C 1.993 178.644 176.600 0.085 0.000 1.052 154 K CA 1.343 57.676 56.287 0.077 0.000 0.956 154 K CB -0.259 nan 32.500 nan 0.000 0.735 154 K HN 0.801 nan 8.250 nan 0.000 0.451 155 E N -0.870 119.411 120.200 0.136 0.000 2.150 155 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 155 E C 1.870 178.575 176.600 0.175 0.000 0.985 155 E CA 0.857 57.333 56.400 0.127 0.000 0.814 155 E CB -0.115 29.666 29.700 0.135 0.000 0.752 155 E HN 0.738 nan 8.360 nan 0.000 0.466 156 W N 1.656 122.959 121.300 0.005 0.000 2.436 156 W HA -0.229 4.431 4.660 -0.001 0.000 0.284 156 W C 2.066 178.582 176.519 -0.005 0.000 1.225 156 W CA 1.623 58.961 57.345 -0.012 0.000 1.271 156 W CB 0.104 29.541 29.460 -0.038 0.000 1.114 156 W HN 0.111 nan 8.180 nan 0.000 0.559 157 E N 1.084 121.224 120.200 -0.100 0.000 2.049 157 E HA -0.316 4.033 4.350 -0.000 0.000 0.198 157 E C 2.045 178.514 176.600 -0.219 0.000 1.007 157 E CA 3.155 59.430 56.400 -0.208 0.000 0.809 157 E CB -1.516 nan 29.700 nan 0.000 0.749 157 E HN 0.438 nan 8.360 nan 0.000 0.450 158 R N 0.247 120.679 120.500 -0.114 0.000 2.103 158 R HA 0.120 4.459 4.340 -0.000 0.000 0.242 158 R C 2.588 178.814 176.300 -0.123 0.000 1.142 158 R CA 1.702 57.745 56.100 -0.095 0.000 0.960 158 R CB -1.278 28.995 30.300 -0.044 0.000 0.858 158 R HN 0.551 nan 8.270 nan 0.000 0.439 159 L N 0.530 121.674 121.223 -0.133 0.000 2.131 159 L HA -0.065 4.274 4.340 -0.000 0.000 0.206 159 L C 2.511 179.226 176.870 -0.258 0.000 1.087 159 L CA 1.931 56.721 54.840 -0.083 0.000 0.767 159 L CB -0.016 42.123 42.059 0.133 0.000 0.917 159 L HN 0.632 nan 8.230 nan 0.000 0.441 160 S N -2.193 113.137 115.700 -0.617 0.000 2.497 160 S HA 0.171 4.641 4.470 -0.000 0.000 0.218 160 S C 1.367 175.703 174.600 -0.441 0.000 1.023 160 S CA 0.414 58.197 58.200 -0.695 0.000 0.913 160 S CB 0.940 63.308 63.200 -1.386 0.000 0.800 160 S HN 0.470 nan 8.310 nan 0.000 0.505 161 G N 1.197 109.780 108.800 -0.360 0.000 2.136 161 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.242 161 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.242 161 G C -0.239 174.540 174.900 -0.201 0.000 0.989 161 G CA 0.260 45.221 45.100 -0.231 0.000 0.682 161 G HN 0.551 nan 8.290 nan 0.000 0.522 162 L N 1.744 122.813 121.223 -0.257 0.000 2.296 162 L HA 0.520 4.860 4.340 -0.000 0.000 0.286 162 L C 0.928 177.733 176.870 -0.108 0.000 1.023 162 L CA -0.941 53.801 54.840 -0.163 0.000 0.812 162 L CB 1.520 43.485 42.059 -0.157 0.000 1.223 162 L HN 0.128 nan 8.230 nan 0.000 0.421 163 T N 0.186 114.705 114.554 -0.058 0.000 2.860 163 T HA 0.148 4.498 4.350 -0.000 0.000 0.299 163 T C 1.800 176.502 174.700 0.004 0.000 1.045 163 T CA 0.122 62.205 62.100 -0.028 0.000 1.071 163 T CB 1.123 69.979 68.868 -0.021 0.000 0.985 163 T HN 0.487 nan 8.240 nan 0.000 0.537 164 I N 0.842 121.423 120.570 0.018 0.000 2.264 164 I HA -0.030 4.140 4.170 -0.000 0.000 0.248 164 I C 0.311 176.452 176.117 0.041 0.000 1.111 164 I CA 1.338 62.663 61.300 0.042 0.000 1.382 164 I CB -2.704 35.318 38.000 0.036 0.000 1.060 164 I HN 0.657 nan 8.210 nan 0.000 0.418 165 P HA -0.127 nan 4.420 nan 0.000 0.217 165 P C 1.142 178.461 177.300 0.032 0.000 1.151 165 P CA 1.455 64.571 63.100 0.026 0.000 0.828 165 P CB -0.248 31.461 31.700 0.015 0.000 0.788 166 E N -0.363 119.852 120.200 0.025 0.000 2.394 166 E HA 0.042 4.392 4.350 -0.000 0.000 0.191 166 E C 0.543 177.168 176.600 0.042 0.000 1.044 166 E CA -0.114 56.301 56.400 0.026 0.000 0.939 166 E CB -0.411 29.293 29.700 0.007 0.000 1.089 166 E HN 0.282 nan 8.360 nan 0.000 0.456 167 Q N 1.330 121.171 119.800 0.068 0.000 2.620 167 Q HA 0.207 4.547 4.340 -0.000 0.000 0.333 167 Q C 0.329 176.404 176.000 0.124 0.000 1.017 167 Q CA -0.262 55.613 55.803 0.120 0.000 0.962 167 Q CB 0.261 29.102 28.738 0.171 0.000 1.297 167 Q HN 0.534 nan 8.270 nan 0.000 0.419 168 I N -0.118 120.512 120.570 0.099 0.000 2.779 168 I HA 0.227 4.397 4.170 -0.000 0.000 0.285 168 I C 1.592 177.789 176.117 0.132 0.000 1.134 168 I CA 0.670 62.033 61.300 0.106 0.000 1.398 168 I CB -0.574 37.474 38.000 0.080 0.000 1.404 168 I HN 0.560 nan 8.210 nan 0.000 0.587 169 E N 3.269 123.570 120.200 0.168 0.000 2.086 169 E HA -0.197 4.153 4.350 -0.000 0.000 0.205 169 E C 2.419 179.130 176.600 0.185 0.000 1.027 169 E CA 2.872 59.415 56.400 0.238 0.000 0.830 169 E CB -1.214 28.628 29.700 0.235 0.000 0.751 169 E HN 2.169 nan 8.360 nan 0.000 0.456 170 A N 0.534 123.432 122.820 0.131 0.000 1.933 170 A HA 0.257 4.577 4.320 -0.000 0.000 0.218 170 A C 2.799 180.436 177.584 0.089 0.000 1.175 170 A CA 2.659 54.758 52.037 0.103 0.000 0.628 170 A CB -0.621 18.426 19.000 0.079 0.000 0.814 170 A HN 1.115 nan 8.150 nan 0.000 0.444 171 A N -1.372 121.498 122.820 0.084 0.000 1.897 171 A HA 0.001 4.321 4.320 -0.000 0.000 0.215 171 A C 2.291 179.933 177.584 0.097 0.000 1.181 171 A CA 2.046 54.128 52.037 0.074 0.000 0.620 171 A CB -1.099 17.937 19.000 0.059 0.000 0.821 171 A HN 0.393 nan 8.150 nan 0.000 0.443 172 T N -0.422 114.193 114.554 0.102 0.000 2.746 172 T HA -0.180 4.169 4.350 -0.000 0.000 0.267 172 T C 2.086 176.773 174.700 -0.022 0.000 1.039 172 T CA 1.627 63.784 62.100 0.095 0.000 1.142 172 T CB -0.232 68.512 68.868 -0.207 0.000 0.866 172 T HN 0.602 nan 8.240 nan 0.000 0.444 173 Q N 0.112 119.894 119.800 -0.029 0.000 2.135 173 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 173 Q C 2.129 178.187 176.000 0.098 0.000 0.981 173 Q CA 1.525 57.358 55.803 0.051 0.000 0.856 173 Q CB -0.099 28.720 28.738 0.135 0.000 0.902 173 Q HN 0.442 nan 8.270 nan 0.000 0.425 174 T N -0.071 114.547 114.554 0.107 0.000 2.942 174 T HA 0.046 4.396 4.350 -0.000 0.000 0.265 174 T C 1.631 176.432 174.700 0.169 0.000 1.062 174 T CA 0.838 63.011 62.100 0.121 0.000 1.139 174 T CB -0.100 68.823 68.868 0.092 0.000 0.883 174 T HN 0.382 nan 8.240 nan 0.000 0.468 175 A N 0.885 123.812 122.820 0.178 0.000 2.119 175 A HA 0.187 4.507 4.320 -0.000 0.000 0.217 175 A C 2.184 180.037 177.584 0.448 0.000 1.153 175 A CA 0.672 52.834 52.037 0.210 0.000 0.692 175 A CB -0.630 18.436 19.000 0.111 0.000 0.799 175 A HN 0.457 nan 8.150 nan 0.000 0.458 176 L N -0.720 120.739 121.223 0.393 0.000 2.131 176 L HA 0.022 4.362 4.340 -0.000 0.000 0.206 176 L C 1.830 178.950 176.870 0.417 0.000 1.087 176 L CA 0.683 55.755 54.840 0.388 0.000 0.767 176 L CB -0.321 41.800 42.059 0.104 0.000 0.917 176 L HN 0.378 nan 8.230 nan 0.000 0.441 177 A N -1.239 121.749 122.820 0.280 0.000 2.993 177 A HA -0.009 4.311 4.320 -0.000 0.000 0.281 177 A C 0.265 178.001 177.584 0.253 0.000 1.847 177 A CA 0.600 52.762 52.037 0.208 0.000 1.470 177 A CB -0.780 18.301 19.000 0.134 0.000 1.028 177 A HN 0.715 nan 8.150 nan 0.000 0.604 178 H N -0.812 118.341 119.070 0.138 0.000 2.111 178 H HA 0.171 4.727 4.556 0.000 0.000 0.140 178 H C -0.526 174.707 175.328 -0.157 0.000 0.997 178 H CA -0.157 55.889 56.048 -0.004 0.000 0.591 178 H CB 0.046 29.792 29.762 -0.027 0.000 0.517 178 H HN 0.539 nan 8.280 nan 0.000 0.374 179 F N 1.737 121.758 119.950 0.119 0.000 2.440 179 F HA 0.500 5.026 4.527 -0.000 0.000 0.328 179 F C -1.806 173.865 175.800 -0.215 0.000 1.070 179 F CA -2.436 55.483 58.000 -0.133 0.000 1.011 179 F CB 0.369 39.260 39.000 -0.182 0.000 1.226 179 F HN -0.133 nan 8.300 nan 0.000 0.491 180 P HA 0.003 nan 4.420 nan 0.000 0.266 180 P C 0.559 177.819 177.300 -0.067 0.000 1.180 180 P CA 0.479 63.481 63.100 -0.163 0.000 0.765 180 P CB 0.425 31.967 31.700 -0.264 0.000 0.806 181 K N 2.259 122.638 120.400 -0.035 0.000 2.152 181 K HA -0.218 4.102 4.320 -0.000 0.000 0.206 181 K C 1.568 178.158 176.600 -0.018 0.000 1.048 181 K CA 2.014 58.292 56.287 -0.014 0.000 0.933 181 K CB -1.239 31.254 32.500 -0.011 0.000 0.721 181 K HN 0.617 nan 8.250 nan 0.000 0.447 182 E N 0.289 120.473 120.200 -0.027 0.000 2.478 182 E HA 0.067 4.417 4.350 -0.000 0.000 0.194 182 E C 0.305 176.896 176.600 -0.015 0.000 1.045 182 E CA 0.207 56.599 56.400 -0.013 0.000 0.868 182 E CB 0.112 29.809 29.700 -0.005 0.000 0.885 182 E HN 0.462 nan 8.360 nan 0.000 0.505 183 T N 1.593 116.117 114.554 -0.049 0.000 2.866 183 T HA 0.053 4.403 4.350 -0.000 0.000 0.293 183 T C 0.398 175.070 174.700 -0.047 0.000 1.005 183 T CA 0.393 62.446 62.100 -0.078 0.000 1.162 183 T CB 0.185 68.966 68.868 -0.145 0.000 0.968 183 T HN 0.023 nan 8.240 nan 0.000 0.530 184 I N 3.568 124.115 120.570 -0.038 0.000 2.359 184 I HA 0.432 4.602 4.170 -0.000 0.000 0.294 184 I C -0.265 175.792 176.117 -0.099 0.000 0.987 184 I CA -0.850 60.446 61.300 -0.006 0.000 1.225 184 I CB 1.456 39.470 38.000 0.025 0.000 1.366 184 I HN 0.388 nan 8.210 nan 0.000 0.466 185 L N 7.834 128.993 121.223 -0.107 0.000 2.313 185 L HA 0.552 4.892 4.340 -0.000 0.000 0.283 185 L C -0.843 175.948 176.870 -0.132 0.000 1.013 185 L CA -0.375 54.324 54.840 -0.234 0.000 0.816 185 L CB 1.663 43.431 42.059 -0.483 0.000 1.236 185 L HN 0.320 nan 8.230 nan 0.000 0.419 186 V N 5.665 125.469 119.914 -0.182 0.000 2.294 186 V HA 0.500 4.620 4.120 -0.000 0.000 0.272 186 V C 0.660 176.648 176.094 -0.177 0.000 1.027 186 V CA -0.355 61.849 62.300 -0.162 0.000 0.823 186 V CB 0.935 32.650 31.823 -0.181 0.000 1.030 186 V HN 0.914 nan 8.190 nan 0.000 0.457 187 A N 6.264 129.016 122.820 -0.113 0.000 2.990 187 A HA 0.282 4.602 4.320 -0.000 0.000 0.282 187 A C 0.786 178.329 177.584 -0.067 0.000 1.688 187 A CA -0.512 51.455 52.037 -0.117 0.000 1.391 187 A CB -0.565 18.431 19.000 -0.007 0.000 1.112 187 A HN 0.807 nan 8.150 nan 0.000 0.588 188 K N 1.156 121.495 120.400 -0.102 0.000 2.453 188 K HA 0.285 4.605 4.320 -0.000 0.000 0.280 188 K C 0.098 176.715 176.600 0.028 0.000 1.045 188 K CA 0.263 56.510 56.287 -0.068 0.000 1.059 188 K CB 0.344 32.753 32.500 -0.152 0.000 0.901 188 K HN 0.387 nan 8.250 nan 0.000 0.475 189 S N 0.094 115.814 115.700 0.033 0.000 2.873 189 S HA 0.344 4.814 4.470 -0.000 0.000 0.303 189 S C 1.178 175.795 174.600 0.028 0.000 1.222 189 S CA 0.182 58.411 58.200 0.049 0.000 0.923 189 S CB 0.146 63.375 63.200 0.048 0.000 1.286 189 S HN 0.829 nan 8.310 nan 0.000 0.571 190 H N -0.084 118.997 119.070 0.019 0.000 2.256 190 H HA 0.147 4.703 4.556 -0.000 0.000 0.299 190 H C 1.196 176.521 175.328 -0.006 0.000 1.071 190 H CA 2.178 58.223 56.048 -0.005 0.000 1.280 190 H CB -0.828 nan 29.762 nan 0.000 1.370 190 H HN 0.520 nan 8.280 nan 0.000 0.490 191 Q N 1.498 121.307 119.800 0.014 0.000 2.430 191 Q HA 0.361 4.701 4.340 -0.000 0.000 0.245 191 Q C -0.564 175.452 176.000 0.027 0.000 1.021 191 Q CA -0.111 55.706 55.803 0.024 0.000 0.867 191 Q CB 0.458 29.222 28.738 0.043 0.000 1.210 191 Q HN 0.817 nan 8.270 nan 0.000 0.487 192 T N 3.948 118.503 114.554 0.002 0.000 2.928 192 T HA 0.188 4.538 4.350 -0.000 0.000 0.305 192 T C 0.122 174.789 174.700 -0.055 0.000 1.035 192 T CA 0.269 62.352 62.100 -0.028 0.000 1.145 192 T CB 0.297 69.129 68.868 -0.060 0.000 0.963 192 T HN 0.401 nan 8.240 nan 0.000 0.545 193 K N 1.980 122.324 120.400 -0.093 0.000 2.375 193 K HA 0.595 4.915 4.320 -0.000 0.000 0.249 193 K C -1.061 175.369 176.600 -0.284 0.000 0.942 193 K CA -0.926 55.208 56.287 -0.255 0.000 0.806 193 K CB 1.883 34.158 32.500 -0.376 0.000 1.227 193 K HN 0.336 nan 8.250 nan 0.000 0.430 194 I N 2.217 122.562 120.570 -0.375 0.000 2.362 194 I HA 0.285 4.454 4.170 -0.000 0.000 0.289 194 I C -1.051 174.978 176.117 -0.147 0.000 0.994 194 I CA -0.491 60.662 61.300 -0.245 0.000 1.158 194 I CB 0.560 38.333 38.000 -0.379 0.000 1.315 194 I HN 0.392 nan 8.210 nan 0.000 0.451 195 Y N 4.565 124.872 120.300 0.012 0.000 2.352 195 Y HA 0.686 5.236 4.550 -0.000 0.000 0.339 195 Y C 0.066 176.013 175.900 0.079 0.000 0.992 195 Y CA -0.600 57.515 58.100 0.026 0.000 1.100 195 Y CB 1.685 40.072 38.460 -0.121 0.000 1.192 195 Y HN 0.486 nan 8.280 nan 0.000 0.458 196 Q N 2.195 122.093 119.800 0.164 0.000 2.280 196 Q HA 0.454 4.794 4.340 -0.000 0.000 0.259 196 Q C 0.317 176.277 176.000 -0.066 0.000 0.964 196 Q CA 0.274 56.106 55.803 0.049 0.000 0.844 196 Q CB 1.729 30.530 28.738 0.105 0.000 1.334 196 Q HN 0.931 nan 8.270 nan 0.000 0.423 197 G N 3.191 111.981 108.800 -0.017 0.000 2.646 197 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.324 197 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.324 197 G C 0.298 175.190 174.900 -0.012 0.000 1.195 197 G CA 0.703 45.790 45.100 -0.022 0.000 0.976 197 G HN 0.596 nan 8.290 nan 0.000 0.546 198 Q N 1.382 121.149 119.800 -0.055 0.000 2.188 198 Q HA 0.235 4.574 4.340 -0.000 0.000 0.212 198 Q C 0.436 176.381 176.000 -0.092 0.000 0.846 198 Q CA 0.385 56.164 55.803 -0.040 0.000 0.989 198 Q CB 0.604 29.321 28.738 -0.034 0.000 1.114 198 Q HN 0.601 nan 8.270 nan 0.000 0.488 199 K N 1.010 121.300 120.400 -0.185 0.000 2.185 199 K HA 0.564 4.884 4.320 -0.000 0.000 0.269 199 K C -0.359 176.103 176.600 -0.231 0.000 0.987 199 K CA -0.374 55.722 56.287 -0.319 0.000 0.865 199 K CB 1.658 33.698 32.500 -0.767 0.000 1.090 199 K HN -0.039 nan 8.250 nan 0.000 0.450 200 I N 1.274 121.722 120.570 -0.204 0.000 2.478 200 I HA 0.284 4.453 4.170 -0.000 0.000 0.287 200 I C 0.106 176.047 176.117 -0.294 0.000 1.042 200 I CA -0.814 60.278 61.300 -0.347 0.000 1.067 200 I CB 2.184 39.927 38.000 -0.427 0.000 1.233 200 I HN 0.629 nan 8.210 nan 0.000 0.431 201 G N 3.815 112.464 108.800 -0.252 0.000 2.372 201 G HA2 0.626 4.585 3.960 -0.000 0.000 0.323 201 G HA3 0.626 4.585 3.960 -0.000 0.000 0.323 201 G C -1.195 173.458 174.900 -0.412 0.000 1.152 201 G CA -0.316 44.679 45.100 -0.175 0.000 0.906 201 G HN 0.624 nan 8.290 nan 0.000 0.460 202 H N 0.534 119.574 119.070 -0.050 0.000 2.469 202 H HA 0.451 5.007 4.556 -0.000 0.000 0.342 202 H C 0.285 175.614 175.328 0.000 0.000 1.115 202 H CA -0.600 55.423 56.048 -0.042 0.000 1.204 202 H CB 2.015 31.759 29.762 -0.030 0.000 1.492 202 H HN 0.633 nan 8.280 nan 0.000 0.499 203 I N -0.226 120.419 120.570 0.125 0.000 2.359 203 I HA 0.289 4.459 4.170 -0.000 0.000 0.294 203 I C 0.550 176.749 176.117 0.136 0.000 0.987 203 I CA -0.731 60.661 61.300 0.154 0.000 1.225 203 I CB 1.791 39.877 38.000 0.144 0.000 1.366 203 I HN 0.452 nan 8.210 nan 0.000 0.466 204 Q N 4.004 123.897 119.800 0.156 0.000 2.297 204 Q HA 0.103 4.443 4.340 -0.000 0.000 0.203 204 Q C 1.032 177.091 176.000 0.098 0.000 0.931 204 Q CA 0.630 56.498 55.803 0.109 0.000 0.885 204 Q CB -0.045 28.753 28.738 0.101 0.000 0.991 204 Q HN 0.791 nan 8.270 nan 0.000 0.498 205 V N -0.890 119.103 119.914 0.131 0.000 3.139 205 V HA 0.635 4.755 4.120 -0.000 0.000 0.307 205 V C 0.534 176.638 176.094 0.016 0.000 1.095 205 V CA 0.286 62.625 62.300 0.065 0.000 1.160 205 V CB 0.250 32.067 31.823 -0.010 0.000 1.003 205 V HN 0.449 nan 8.190 nan 0.000 0.489 206 G N 0.831 109.634 108.800 0.006 0.000 2.525 206 G HA2 0.539 4.499 3.960 -0.000 0.000 0.685 206 G HA3 0.539 4.499 3.960 -0.000 0.000 0.685 206 G C -0.394 174.404 174.900 -0.170 0.000 1.285 206 G CA -0.180 44.886 45.100 -0.057 0.000 0.849 206 G HN 2.244 nan 8.290 nan 0.000 0.653 207 G N -0.314 108.153 108.800 -0.555 0.000 2.606 207 G HA2 0.878 4.838 3.960 -0.000 0.000 0.300 207 G HA3 0.878 4.838 3.960 -0.000 0.000 0.300 207 G C -1.829 172.474 174.900 -0.994 0.000 1.360 207 G CA 0.253 44.824 45.100 -0.882 0.000 0.783 207 G HN 0.711 nan 8.290 nan 0.000 0.484 208 P HA -0.049 nan 4.420 nan 0.000 0.226 208 P C 1.117 178.193 177.300 -0.374 0.000 1.153 208 P CA 0.930 63.785 63.100 -0.409 0.000 0.777 208 P CB -0.140 31.414 31.700 -0.243 0.000 0.794 209 Y N -0.469 119.742 120.300 -0.148 0.000 2.639 209 Y HA 0.071 4.621 4.550 -0.000 0.000 0.297 209 Y C 2.087 177.926 175.900 -0.102 0.000 1.151 209 Y CA 0.254 58.261 58.100 -0.155 0.000 1.335 209 Y CB -1.673 36.694 38.460 -0.154 0.000 0.994 209 Y HN -0.011 nan 8.280 nan 0.000 0.548 210 Q N 0.772 120.448 119.800 -0.207 0.000 2.392 210 Q HA 0.288 4.628 4.340 -0.000 0.000 0.203 210 Q C 0.924 176.889 176.000 -0.059 0.000 0.917 210 Q CA 0.232 55.981 55.803 -0.089 0.000 0.939 210 Q CB 0.308 28.965 28.738 -0.135 0.000 1.063 210 Q HN 0.536 nan 8.270 nan 0.000 0.516 211 A N 1.353 124.120 122.820 -0.088 0.000 3.051 211 A HA 0.164 4.484 4.320 -0.000 0.000 0.257 211 A C -0.043 177.525 177.584 -0.027 0.000 1.785 211 A CA 0.365 52.368 52.037 -0.057 0.000 1.420 211 A CB -0.276 18.677 19.000 -0.078 0.000 1.063 211 A HN 0.034 nan 8.150 nan 0.000 0.630 212 T N -0.398 114.153 114.554 -0.005 0.000 2.909 212 T HA 0.569 4.919 4.350 -0.000 0.000 0.299 212 T C 0.419 175.129 174.700 0.017 0.000 1.073 212 T CA 0.214 62.319 62.100 0.009 0.000 0.999 212 T CB 1.229 70.109 68.868 0.020 0.000 1.098 212 T HN 0.783 nan 8.240 nan 0.000 0.477 213 G N 1.262 110.071 108.800 0.015 0.000 2.305 213 G HA2 0.474 4.434 3.960 -0.000 0.000 0.243 213 G HA3 0.474 4.434 3.960 -0.000 0.000 0.243 213 G C 0.710 175.628 174.900 0.030 0.000 1.288 213 G CA 0.646 45.757 45.100 0.018 0.000 0.901 213 G HN 1.476 nan 8.290 nan 0.000 0.516 217 D N 1.604 122.008 120.400 0.007 0.000 2.097 217 D HA -0.090 4.550 4.640 -0.000 0.000 0.195 217 D C 2.450 178.752 176.300 0.004 0.000 0.989 217 D CA 1.917 55.917 54.000 0.000 0.000 0.827 217 D CB -0.421 40.388 40.800 0.015 0.000 0.966 217 D HN 0.308 nan 8.370 nan 0.000 0.456 218 T N 1.755 116.333 114.554 0.041 0.000 2.720 218 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 218 T C 1.961 176.694 174.700 0.055 0.000 1.037 218 T CA 0.604 62.752 62.100 0.079 0.000 1.144 218 T CB -0.360 68.596 68.868 0.147 0.000 0.864 218 T HN 0.020 nan 8.240 nan 0.000 0.444 219 L N 1.526 122.700 121.223 -0.081 0.000 2.017 219 L HA 0.085 4.425 4.340 -0.000 0.000 0.208 219 L C 2.642 179.399 176.870 -0.188 0.000 1.073 219 L CA 1.906 56.543 54.840 -0.339 0.000 0.745 219 L CB -1.212 40.449 42.059 -0.665 0.000 0.894 219 L HN 0.230 nan 8.230 nan 0.000 0.432 220 A N -0.386 122.356 122.820 -0.129 0.000 1.908 220 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 220 A C 1.672 179.237 177.584 -0.033 0.000 1.181 220 A CA 1.208 53.196 52.037 -0.081 0.000 0.627 220 A CB -1.706 17.258 19.000 -0.060 0.000 0.818 220 A HN 0.520 nan 8.150 nan 0.000 0.445 224 A N 1.184 124.040 122.820 0.061 0.000 1.933 224 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 224 A C 2.165 179.814 177.584 0.108 0.000 1.175 224 A CA 2.365 54.446 52.037 0.074 0.000 0.628 224 A CB -1.162 17.870 19.000 0.054 0.000 0.814 224 A HN 0.497 nan 8.150 nan 0.000 0.444 225 G N -1.637 107.255 108.800 0.154 0.000 2.403 225 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.216 225 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.216 225 G C 1.324 176.319 174.900 0.159 0.000 1.154 225 G CA 0.891 46.079 45.100 0.147 0.000 0.784 225 G HN 0.368 nan 8.290 nan 0.000 0.538 226 F N 1.213 121.194 119.950 0.051 0.000 2.075 226 F HA -0.097 4.430 4.527 -0.001 0.000 0.297 226 F C 2.995 178.840 175.800 0.076 0.000 1.113 226 F CA 1.414 59.510 58.000 0.161 0.000 1.218 226 F CB -0.798 38.334 39.000 0.219 0.000 0.984 226 F HN 0.082 nan 8.300 nan 0.000 0.472 227 V N -1.727 118.322 119.914 0.225 0.000 2.626 227 V HA -0.112 4.008 4.120 -0.000 0.000 0.252 227 V C 2.239 178.322 176.094 -0.018 0.000 1.067 227 V CA 1.405 63.764 62.300 0.099 0.000 1.081 227 V CB -1.749 30.128 31.823 0.089 0.000 0.686 227 V HN 0.228 nan 8.190 nan 0.000 0.468 228 A N 1.298 124.103 122.820 -0.026 0.000 1.969 228 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 228 A C 2.330 179.803 177.584 -0.184 0.000 1.169 228 A CA 1.941 53.950 52.037 -0.046 0.000 0.635 228 A CB -0.363 18.635 19.000 -0.003 0.000 0.810 228 A HN 0.854 nan 8.150 nan 0.000 0.445 229 Q N -2.750 116.807 119.800 -0.404 0.000 2.391 229 Q HA 0.246 4.586 4.340 -0.000 0.000 0.243 229 Q C -0.722 174.744 176.000 -0.890 0.000 0.874 229 Q CA -0.201 55.248 55.803 -0.591 0.000 0.950 229 Q CB 0.214 28.593 28.738 -0.599 0.000 1.103 229 Q HN 0.441 nan 8.270 nan 0.000 0.544 230 F N 1.980 121.681 119.950 -0.416 0.000 2.332 230 F HA 0.368 4.895 4.527 -0.001 0.000 0.368 230 F C -0.027 175.573 175.800 -0.333 0.000 1.110 230 F CA -0.943 56.872 58.000 -0.309 0.000 1.087 230 F CB 1.091 40.009 39.000 -0.136 0.000 1.235 230 F HN 0.070 nan 8.300 nan 0.000 0.470 231 H N -0.641 118.525 119.070 0.160 0.000 2.529 231 H HA 0.101 4.657 4.556 0.000 0.000 0.277 231 H C 1.363 176.742 175.328 0.084 0.000 1.004 231 H CA 0.089 56.191 56.048 0.090 0.000 1.167 231 H CB 0.299 30.082 29.762 0.034 0.000 1.445 231 H HN 0.563 nan 8.280 nan 0.000 0.554 232 T N -0.214 114.442 114.554 0.169 0.000 2.885 232 T HA -0.069 4.281 4.350 -0.000 0.000 0.356 232 T C 0.276 175.037 174.700 0.103 0.000 1.137 232 T CA -0.617 61.552 62.100 0.116 0.000 1.014 232 T CB 0.164 69.082 68.868 0.083 0.000 1.410 232 T HN 0.296 nan 8.240 nan 0.000 0.532 233 D N 0.285 120.735 120.400 0.083 0.000 2.662 233 D HA -0.039 4.601 4.640 -0.000 0.000 0.237 233 D C 1.246 177.612 176.300 0.110 0.000 1.154 233 D CA 0.580 54.636 54.000 0.093 0.000 0.861 233 D CB 0.334 41.190 40.800 0.094 0.000 1.146 233 D HN 0.464 nan 8.370 nan 0.000 0.518 234 R N 3.244 123.812 120.500 0.114 0.000 2.115 234 R HA -0.145 4.195 4.340 -0.000 0.000 0.230 234 R C 1.919 178.280 176.300 0.101 0.000 1.111 234 R CA 0.843 57.005 56.100 0.103 0.000 0.976 234 R CB -0.235 30.119 30.300 0.090 0.000 0.870 234 R HN 0.635 nan 8.270 nan 0.000 0.445 235 F N 1.610 121.556 119.950 -0.005 0.000 2.134 235 F HA -0.154 4.372 4.527 -0.000 0.000 0.299 235 F C 1.713 177.494 175.800 -0.032 0.000 1.097 235 F CA 1.705 59.688 58.000 -0.028 0.000 1.264 235 F CB 0.045 39.021 39.000 -0.039 0.000 1.001 235 F HN 0.040 nan 8.300 nan 0.000 0.479 236 E N -0.251 119.990 120.200 0.069 0.000 2.152 236 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 236 E C 2.365 178.908 176.600 -0.096 0.000 0.983 236 E CA 1.201 57.573 56.400 -0.048 0.000 0.818 236 E CB -0.259 29.482 29.700 0.068 0.000 0.758 236 E HN 0.320 nan 8.360 nan 0.000 0.467 237 V N 1.608 121.515 119.914 -0.011 0.000 2.295 237 V HA -0.271 3.848 4.120 -0.000 0.000 0.246 237 V C 2.375 178.493 176.094 0.039 0.000 1.049 237 V CA 1.991 64.341 62.300 0.083 0.000 1.024 237 V CB -0.651 31.269 31.823 0.162 0.000 0.648 237 V HN 0.303 nan 8.190 nan 0.000 0.447 238 A N -0.233 122.539 122.820 -0.081 0.000 1.930 238 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 238 A C 2.413 179.822 177.584 -0.293 0.000 1.175 238 A CA 1.924 53.856 52.037 -0.174 0.000 0.627 238 A CB -0.735 18.159 19.000 -0.176 0.000 0.815 238 A HN 0.561 nan 8.150 nan 0.000 0.443 239 A N 0.090 122.670 122.820 -0.400 0.000 1.883 239 A HA 0.114 4.434 4.320 -0.000 0.000 0.217 239 A C 2.535 179.984 177.584 -0.225 0.000 1.186 239 A CA 2.261 54.053 52.037 -0.408 0.000 0.624 239 A CB -1.140 17.513 19.000 -0.579 0.000 0.822 239 A HN 1.081 nan 8.150 nan 0.000 0.444 240 A N -0.072 122.646 122.820 -0.171 0.000 1.883 240 A HA 0.074 4.394 4.320 -0.000 0.000 0.217 240 A C 2.556 179.985 177.584 -0.258 0.000 1.186 240 A CA 2.523 54.515 52.037 -0.074 0.000 0.624 240 A CB -1.221 17.814 19.000 0.059 0.000 0.822 240 A HN 1.193 nan 8.150 nan 0.000 0.444 241 A N -0.605 121.795 122.820 -0.701 0.000 1.892 241 A HA -0.095 4.224 4.320 -0.000 0.000 0.218 241 A C 2.254 179.550 177.584 -0.480 0.000 1.188 241 A CA 2.120 53.455 52.037 -1.170 0.000 0.631 241 A CB -1.121 17.278 19.000 -1.002 0.000 0.822 241 A HN 0.497 nan 8.150 nan 0.000 0.447 242 V N -1.238 118.493 119.914 -0.306 0.000 2.343 242 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 242 V C 2.283 178.351 176.094 -0.044 0.000 1.051 242 V CA 2.132 64.321 62.300 -0.184 0.000 1.036 242 V CB -0.994 30.715 31.823 -0.189 0.000 0.654 242 V HN 0.650 nan 8.190 nan 0.000 0.451 243 F N 0.360 120.226 119.950 -0.139 0.000 2.102 243 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 243 F C 2.056 177.870 175.800 0.023 0.000 1.105 243 F CA 1.815 59.782 58.000 -0.054 0.000 1.239 243 F CB -0.320 38.629 39.000 -0.084 0.000 0.991 243 F HN 0.099 nan 8.300 nan 0.000 0.474 244 L N 0.497 121.703 121.223 -0.029 0.000 2.046 244 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 244 L C 2.723 179.584 176.870 -0.015 0.000 1.077 244 L CA 2.134 56.958 54.840 -0.028 0.000 0.747 244 L CB -1.351 40.789 42.059 0.135 0.000 0.896 244 L HN 0.393 nan 8.230 nan 0.000 0.432 245 H N -1.093 117.905 119.070 -0.120 0.000 2.265 245 H HA -0.192 4.364 4.556 -0.000 0.000 0.293 245 H C 2.007 177.283 175.328 -0.087 0.000 1.089 245 H CA 2.235 58.230 56.048 -0.089 0.000 1.244 245 H CB 0.012 29.707 29.762 -0.112 0.000 1.355 245 H HN 0.382 nan 8.280 nan 0.000 0.485 246 S N -0.278 115.385 115.700 -0.062 0.000 2.406 246 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 246 S C 1.911 176.407 174.600 -0.173 0.000 1.020 246 S CA 0.859 58.988 58.200 -0.118 0.000 0.965 246 S CB -0.515 62.661 63.200 -0.039 0.000 0.798 246 S HN 0.554 nan 8.310 nan 0.000 0.488 247 Y N 2.148 122.171 120.300 -0.461 0.000 2.181 247 Y HA -0.126 4.423 4.550 -0.000 0.000 0.288 247 Y C 1.794 177.554 175.900 -0.233 0.000 1.146 247 Y CA 1.356 59.173 58.100 -0.472 0.000 1.164 247 Y CB -0.343 37.624 38.460 -0.821 0.000 0.982 247 Y HN 0.184 nan 8.280 nan 0.000 0.515 248 I N 0.105 120.594 120.570 -0.135 0.000 2.252 248 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 248 I C 2.704 178.698 176.117 -0.204 0.000 1.102 248 I CA 1.191 62.397 61.300 -0.156 0.000 1.385 248 I CB -0.764 37.210 38.000 -0.044 0.000 1.064 248 I HN 0.337 nan 8.210 nan 0.000 0.414 249 A N 0.488 123.202 122.820 -0.177 0.000 1.908 249 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 249 A C 1.905 179.415 177.584 -0.123 0.000 1.181 249 A CA 2.355 54.333 52.037 -0.098 0.000 0.627 249 A CB -0.721 18.267 19.000 -0.021 0.000 0.818 249 A HN 0.350 nan 8.150 nan 0.000 0.445 250 D N -0.719 119.611 120.400 -0.117 0.000 2.117 250 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 250 D C 2.235 178.336 176.300 -0.333 0.000 0.987 250 D CA 1.485 55.371 54.000 -0.190 0.000 0.829 250 D CB -0.268 40.444 40.800 -0.147 0.000 0.961 250 D HN 0.609 nan 8.370 nan 0.000 0.460 251 Q N -0.378 119.199 119.800 -0.371 0.000 2.079 251 Q HA -0.039 4.300 4.340 -0.000 0.000 0.200 251 Q C 2.274 178.121 176.000 -0.254 0.000 0.974 251 Q CA 0.683 56.295 55.803 -0.319 0.000 0.840 251 Q CB -0.047 28.491 28.738 -0.333 0.000 0.898 251 Q HN 0.323 nan 8.270 nan 0.000 0.430 252 L N 0.607 121.682 121.223 -0.247 0.000 2.275 252 L HA -0.127 4.213 4.340 -0.000 0.000 0.215 252 L C 2.507 179.211 176.870 -0.278 0.000 1.119 252 L CA 0.907 55.622 54.840 -0.208 0.000 0.790 252 L CB -0.385 41.581 42.059 -0.155 0.000 0.919 252 L HN 0.280 nan 8.230 nan 0.000 0.443 253 S N -0.771 114.646 115.700 -0.472 0.000 2.423 253 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 253 S C 1.881 176.252 174.600 -0.382 0.000 1.014 253 S CA 0.408 58.199 58.200 -0.683 0.000 0.965 253 S CB -0.151 62.104 63.200 -1.575 0.000 0.785 253 S HN 0.274 nan 8.310 nan 0.000 0.495 254 K N 1.386 121.621 120.400 -0.275 0.000 2.281 254 K HA 0.021 4.341 4.320 -0.000 0.000 0.203 254 K C 0.932 177.466 176.600 -0.110 0.000 1.046 254 K CA 1.137 57.327 56.287 -0.163 0.000 0.938 254 K CB -0.289 32.133 32.500 -0.131 0.000 0.737 254 K HN 0.672 nan 8.250 nan 0.000 0.458 255 E N -0.775 119.357 120.200 -0.114 0.000 2.876 255 E HA 0.283 4.633 4.350 -0.000 0.000 0.208 255 E C -0.931 175.639 176.600 -0.050 0.000 0.981 255 E CA -0.246 56.114 56.400 -0.066 0.000 1.174 255 E CB 1.291 30.957 29.700 -0.058 0.000 1.047 255 E HN 0.128 nan 8.360 nan 0.000 0.477 256 A N 0.217 122.997 122.820 -0.067 0.000 2.437 256 A HA 0.264 4.584 4.320 -0.000 0.000 0.293 256 A C -0.784 176.813 177.584 0.023 0.000 1.038 256 A CA -0.632 51.394 52.037 -0.019 0.000 0.708 256 A CB 0.527 19.498 19.000 -0.050 0.000 1.251 256 A HN 0.230 nan 8.150 nan 0.000 0.409 257 Y N 2.756 123.038 120.300 -0.029 0.000 2.163 257 Y HA 0.123 4.673 4.550 -0.000 0.000 0.288 257 Y C 0.879 176.816 175.900 0.061 0.000 1.136 257 Y CA 2.445 60.551 58.100 0.011 0.000 1.147 257 Y CB 0.304 38.771 38.460 0.011 0.000 0.987 257 Y HN 0.501 nan 8.280 nan 0.000 0.509 258 V N 0.820 120.815 119.914 0.136 0.000 2.581 258 V HA 0.484 4.604 4.120 -0.000 0.000 0.303 258 V C -1.107 175.027 176.094 0.067 0.000 1.041 258 V CA -0.925 61.424 62.300 0.082 0.000 0.907 258 V CB 1.910 33.787 31.823 0.090 0.000 0.994 258 V HN -0.187 nan 8.190 nan 0.000 0.442 259 V N 7.711 127.674 119.914 0.082 0.000 2.328 259 V HA 0.413 4.533 4.120 -0.000 0.000 0.278 259 V C 0.106 176.217 176.094 0.027 0.000 1.021 259 V CA -0.469 61.852 62.300 0.034 0.000 0.838 259 V CB 1.226 33.067 31.823 0.030 0.000 0.999 259 V HN 0.667 nan 8.190 nan 0.000 0.447 260 L N 7.223 128.455 121.223 0.016 0.000 2.371 260 L HA 0.266 4.606 4.340 -0.000 0.000 0.272 260 L C -1.185 175.689 176.870 0.006 0.000 1.124 260 L CA -1.503 53.348 54.840 0.018 0.000 0.816 260 L CB 1.076 43.149 42.059 0.024 0.000 1.129 260 L HN 0.387 nan 8.230 nan 0.000 0.448 261 P HA -0.193 nan 4.420 nan 0.000 0.216 261 P C 1.507 178.813 177.300 0.010 0.000 1.154 261 P CA 1.589 64.698 63.100 0.016 0.000 0.865 261 P CB 0.004 31.722 31.700 0.030 0.000 0.789 262 T N -3.424 111.135 114.554 0.009 0.000 2.995 262 T HA -0.037 4.313 4.350 -0.000 0.000 0.269 262 T C 1.750 176.462 174.700 0.020 0.000 1.091 262 T CA 0.618 62.726 62.100 0.013 0.000 1.128 262 T CB -0.490 68.389 68.868 0.018 0.000 0.891 262 T HN 0.002 nan 8.240 nan 0.000 0.492 263 R N 0.808 121.315 120.500 0.012 0.000 2.115 263 R HA 0.260 4.600 4.340 -0.000 0.000 0.226 263 R C 2.390 178.686 176.300 -0.008 0.000 1.100 263 R CA 0.697 56.799 56.100 0.004 0.000 0.980 263 R CB -0.716 29.581 30.300 -0.004 0.000 0.875 263 R HN 0.466 nan 8.270 nan 0.000 0.445 264 I N 0.700 121.259 120.570 -0.019 0.000 2.252 264 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 264 I C 2.132 178.252 176.117 0.005 0.000 1.102 264 I CA 1.115 62.395 61.300 -0.033 0.000 1.385 264 I CB -0.230 37.721 38.000 -0.083 0.000 1.064 264 I HN 0.032 nan 8.210 nan 0.000 0.414 265 S N 0.774 116.487 115.700 0.022 0.000 2.370 265 S HA -0.194 4.276 4.470 -0.000 0.000 0.226 265 S C 2.230 176.856 174.600 0.043 0.000 1.033 265 S CA 1.405 59.630 58.200 0.043 0.000 1.011 265 S CB -0.352 62.872 63.200 0.041 0.000 0.852 265 S HN 0.551 nan 8.310 nan 0.000 0.457 266 A N 1.259 124.099 122.820 0.034 0.000 2.019 266 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 266 A C 1.921 179.523 177.584 0.030 0.000 1.164 266 A CA 1.190 53.247 52.037 0.034 0.000 0.644 266 A CB -0.242 18.776 19.000 0.029 0.000 0.805 266 A HN 0.338 nan 8.150 nan 0.000 0.449 267 E N -0.458 119.758 120.200 0.027 0.000 2.400 267 E HA 0.085 4.435 4.350 -0.000 0.000 0.195 267 E C 1.763 178.394 176.600 0.052 0.000 1.012 267 E CA 0.066 56.483 56.400 0.028 0.000 0.875 267 E CB -0.245 29.460 29.700 0.009 0.000 0.859 267 E HN 0.721 nan 8.360 nan 0.000 0.498 268 I N 1.682 122.291 120.570 0.066 0.000 2.087 268 I HA -0.355 3.814 4.170 -0.000 0.000 0.240 268 I C 2.522 178.697 176.117 0.096 0.000 1.054 268 I CA 2.191 63.552 61.300 0.101 0.000 1.311 268 I CB -0.798 37.276 38.000 0.122 0.000 1.024 268 I HN 0.159 nan 8.210 nan 0.000 0.402 269 T N -0.921 113.671 114.554 0.065 0.000 2.788 269 T HA -0.230 4.119 4.350 -0.000 0.000 0.268 269 T C 1.928 176.654 174.700 0.043 0.000 1.044 269 T CA 1.171 63.297 62.100 0.044 0.000 1.139 269 T CB -0.512 68.364 68.868 0.014 0.000 0.867 269 T HN 0.325 nan 8.240 nan 0.000 0.454 270 R N 1.044 121.570 120.500 0.044 0.000 2.105 270 R HA -0.024 4.316 4.340 -0.000 0.000 0.239 270 R C 0.720 177.057 176.300 0.063 0.000 1.135 270 R CA 0.825 56.950 56.100 0.043 0.000 0.967 270 R CB -0.589 29.732 30.300 0.036 0.000 0.861 270 R HN 0.331 nan 8.270 nan 0.000 0.442 277 E N 0.000 120.203 120.200 0.005 0.000 2.725 277 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 277 E CA 0.000 56.404 56.400 0.007 0.000 0.976 277 E CB 0.000 29.701 29.700 0.001 0.000 0.812 277 E HN 0.000 nan 8.360 nan 0.000 0.440