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 1ps6_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKTQRVVITP GEPAGIGPDL VVQLAQREWP VELVVCADAT LLTNRAAMLG DATA SEQUENCE LPLTLRPYSP NSPAQPQTAG TLTLLPVALR APVTAGQLAV ENGHYVVETL DATA SEQUENCE ARACDGCLNG EFAALITGPV HKGVINDAGI PFTGHTEFFE ERSQAKKVVM DATA SEQUENCE MLATEELRVA LATTHLPLRD IADAITPALL HEVIAILHHD LRTKFGIAEP DATA SEQUENCE RILVCGLNPH AGEGGHMGTE EIDTIIPVLN ELRAQGMKLN GPLPADTLFQ DATA SEQUENCE PKYLDNADAV LAMYHDQGLP VLKYQGFGRG VNITLGLPFI RTSVDHGTAL DATA SEQUENCE ELAGRGKADV GSFITALNLA IKMIVNTQ 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.104 176.094 0.016 0.000 1.182 2 V CA 0.000 62.308 62.300 0.014 0.000 1.235 2 V CB 0.000 31.832 31.823 0.015 0.000 1.184 3 K N 0.955 121.367 120.400 0.019 0.000 2.385 3 K HA 0.732 5.019 4.320 -0.054 0.000 0.248 3 K C -0.578 176.041 176.600 0.031 0.000 0.955 3 K CA -0.747 55.554 56.287 0.023 0.000 0.816 3 K CB 2.163 34.676 32.500 0.021 0.000 1.250 3 K HN 0.864 nan 8.250 nan 0.000 0.434 4 T N 2.999 117.575 114.554 0.036 0.000 2.888 4 T HA 0.036 4.353 4.350 -0.054 0.000 0.301 4 T C -0.098 174.634 174.700 0.054 0.000 1.001 4 T CA -0.209 61.919 62.100 0.047 0.000 1.147 4 T CB 0.494 69.393 68.868 0.052 0.000 0.931 4 T HN 0.248 nan 8.240 nan 0.000 0.541 5 Q N 2.456 122.290 119.800 0.057 0.000 2.227 5 Q HA 0.419 4.727 4.340 -0.054 0.000 0.245 5 Q C 0.155 176.202 176.000 0.077 0.000 0.926 5 Q CA -0.336 55.504 55.803 0.061 0.000 0.895 5 Q CB 1.427 30.195 28.738 0.051 0.000 1.230 5 Q HN 0.529 nan 8.270 nan 0.000 0.450 6 R N 0.331 120.893 120.500 0.103 0.000 2.589 6 R HA 0.623 4.931 4.340 -0.054 0.000 0.293 6 R C -0.390 175.975 176.300 0.109 0.000 0.963 6 R CA -0.730 55.449 56.100 0.131 0.000 0.905 6 R CB 1.595 32.049 30.300 0.257 0.000 1.144 6 R HN 0.456 nan 8.270 nan 0.000 0.459 7 V N -0.617 119.290 119.914 -0.012 0.000 2.769 7 V HA 0.616 4.704 4.120 -0.054 0.000 0.312 7 V C -0.443 175.459 176.094 -0.319 0.000 1.061 7 V CA -0.950 61.288 62.300 -0.103 0.000 0.931 7 V CB 1.877 33.633 31.823 -0.111 0.000 1.010 7 V HN 0.470 nan 8.190 nan 0.000 0.433 8 V N 5.190 124.815 119.914 -0.482 0.000 2.483 8 V HA 0.648 4.736 4.120 -0.054 0.000 0.295 8 V C -0.410 175.453 176.094 -0.384 0.000 1.035 8 V CA -0.540 61.330 62.300 -0.716 0.000 0.896 8 V CB 1.395 32.510 31.823 -1.181 0.000 0.986 8 V HN 0.845 nan 8.190 nan 0.000 0.447 9 I N 5.633 126.017 120.570 -0.310 0.000 2.436 9 I HA 0.396 4.533 4.170 -0.054 0.000 0.289 9 I C -0.128 175.933 176.117 -0.095 0.000 1.010 9 I CA -0.487 60.726 61.300 -0.146 0.000 1.098 9 I CB 2.353 40.274 38.000 -0.131 0.000 1.266 9 I HN 0.707 nan 8.210 nan 0.000 0.434 10 T N 2.626 117.174 114.554 -0.010 0.000 2.801 10 T HA 0.348 4.666 4.350 -0.054 0.000 0.306 10 T C -2.187 172.572 174.700 0.099 0.000 1.020 10 T CA -2.073 60.034 62.100 0.012 0.000 0.948 10 T CB 1.413 70.302 68.868 0.035 0.000 0.962 10 T HN 0.240 nan 8.240 nan 0.000 0.465 11 P HA 0.072 nan 4.420 nan 0.000 0.216 11 P C 1.204 178.601 177.300 0.162 0.000 1.150 11 P CA 2.004 65.198 63.100 0.157 0.000 0.843 11 P CB -0.235 31.521 31.700 0.094 0.000 0.787 12 G N -0.961 107.900 108.800 0.102 0.000 2.466 12 G HA2 -0.191 3.737 3.960 -0.054 0.000 0.218 12 G HA3 -0.191 3.737 3.960 -0.054 0.000 0.218 12 G C -0.738 174.213 174.900 0.085 0.000 1.237 12 G CA -0.303 44.847 45.100 0.084 0.000 0.954 12 G HN 0.334 nan 8.290 nan 0.000 0.580 13 E N 1.973 122.216 120.200 0.072 0.000 2.694 13 E HA 0.301 4.619 4.350 -0.054 0.000 0.250 13 E C -0.910 175.751 176.600 0.101 0.000 0.963 13 E CA -0.276 56.169 56.400 0.074 0.000 0.949 13 E CB 0.777 30.517 29.700 0.068 0.000 0.911 13 E HN 0.152 nan 8.360 nan 0.000 0.500 14 P HA -0.176 nan 4.420 nan 0.000 0.215 14 P C 0.512 177.829 177.300 0.028 0.000 1.157 14 P CA 2.055 65.200 63.100 0.076 0.000 0.868 14 P CB 0.115 31.813 31.700 -0.005 0.000 0.788 15 A N -0.924 121.901 122.820 0.009 0.000 2.235 15 A HA 0.278 4.566 4.320 -0.054 0.000 0.208 15 A C 1.378 178.973 177.584 0.019 0.000 1.172 15 A CA 0.758 52.793 52.037 -0.004 0.000 0.786 15 A CB -1.186 17.795 19.000 -0.031 0.000 0.804 15 A HN 0.282 nan 8.150 nan 0.000 0.479 16 G N -1.342 107.485 108.800 0.046 0.000 2.537 16 G HA2 0.410 4.337 3.960 -0.054 0.000 0.297 16 G HA3 0.410 4.337 3.960 -0.054 0.000 0.297 16 G C 0.603 175.554 174.900 0.086 0.000 1.310 16 G CA -0.368 44.775 45.100 0.072 0.000 1.027 16 G HN 0.055 nan 8.290 nan 0.000 0.505 17 I N 0.746 121.384 120.570 0.113 0.000 3.001 17 I HA 0.063 4.200 4.170 -0.054 0.000 0.268 17 I C 2.589 178.805 176.117 0.166 0.000 1.267 17 I CA 1.189 62.565 61.300 0.126 0.000 1.472 17 I CB -0.382 37.703 38.000 0.141 0.000 1.089 17 I HN 0.521 nan 8.210 nan 0.000 0.468 18 G N 1.345 110.257 108.800 0.187 0.000 2.491 18 G HA2 -0.225 3.703 3.960 -0.054 0.000 0.218 18 G HA3 -0.225 3.703 3.960 -0.054 0.000 0.218 18 G C -0.447 174.543 174.900 0.150 0.000 1.180 18 G CA 0.948 46.191 45.100 0.238 0.000 0.774 18 G HN 0.299 nan 8.290 nan 0.000 0.562 19 P HA 0.007 nan 4.420 nan 0.000 0.217 19 P C 0.928 178.235 177.300 0.011 0.000 1.150 19 P CA 1.426 64.550 63.100 0.041 0.000 0.832 19 P CB -0.017 31.708 31.700 0.042 0.000 0.787 20 D N -0.608 119.813 120.400 0.034 0.000 2.104 20 D HA -0.150 4.457 4.640 -0.054 0.000 0.194 20 D C 1.913 178.215 176.300 0.003 0.000 0.994 20 D CA 1.090 55.103 54.000 0.022 0.000 0.830 20 D CB -0.941 39.883 40.800 0.040 0.000 0.959 20 D HN 0.129 nan 8.370 nan 0.000 0.452 21 L N 0.119 121.358 121.223 0.027 0.000 2.046 21 L HA -0.132 4.176 4.340 -0.054 0.000 0.208 21 L C 2.378 179.096 176.870 -0.252 0.000 1.077 21 L CA 0.612 55.440 54.840 -0.020 0.000 0.747 21 L CB -0.458 41.719 42.059 0.198 0.000 0.896 21 L HN 0.008 nan 8.230 nan 0.000 0.432 22 V N -0.735 118.987 119.914 -0.320 0.000 2.515 22 V HA -0.196 3.891 4.120 -0.054 0.000 0.250 22 V C 2.420 178.387 176.094 -0.212 0.000 1.058 22 V CA 1.187 63.240 62.300 -0.412 0.000 1.064 22 V CB -0.055 31.581 31.823 -0.311 0.000 0.675 22 V HN 0.202 nan 8.190 nan 0.000 0.461 23 V N -0.376 119.469 119.914 -0.115 0.000 2.407 23 V HA -0.303 3.785 4.120 -0.054 0.000 0.248 23 V C 2.400 178.471 176.094 -0.038 0.000 1.055 23 V CA 1.930 64.195 62.300 -0.059 0.000 1.049 23 V CB -0.654 31.151 31.823 -0.030 0.000 0.662 23 V HN 0.583 nan 8.190 nan 0.000 0.455 24 Q N -0.539 119.235 119.800 -0.042 0.000 2.083 24 Q HA -0.087 4.220 4.340 -0.054 0.000 0.198 24 Q C 2.337 178.353 176.000 0.026 0.000 0.969 24 Q CA 1.305 57.106 55.803 -0.004 0.000 0.838 24 Q CB -0.213 28.529 28.738 0.006 0.000 0.900 24 Q HN 0.532 nan 8.270 nan 0.000 0.436 25 L N 0.394 121.598 121.223 -0.032 0.000 2.013 25 L HA -0.256 4.051 4.340 -0.054 0.000 0.212 25 L C 2.441 179.451 176.870 0.234 0.000 1.073 25 L CA 1.172 56.050 54.840 0.064 0.000 0.753 25 L CB -0.673 41.235 42.059 -0.251 0.000 0.890 25 L HN 0.242 nan 8.230 nan 0.000 0.432 26 A N -0.972 121.896 122.820 0.080 0.000 2.131 26 A HA -0.192 4.096 4.320 -0.054 0.000 0.220 26 A C 1.925 179.594 177.584 0.141 0.000 1.158 26 A CA 1.143 53.253 52.037 0.121 0.000 0.665 26 A CB -0.312 18.701 19.000 0.023 0.000 0.795 26 A HN 0.451 nan 8.150 nan 0.000 0.460 27 Q N -0.160 119.706 119.800 0.111 0.000 2.431 27 Q HA 0.011 4.319 4.340 -0.054 0.000 0.210 27 Q C 0.511 176.536 176.000 0.043 0.000 0.958 27 Q CA 0.546 56.388 55.803 0.064 0.000 0.957 27 Q CB -0.353 28.408 28.738 0.038 0.000 1.007 27 Q HN 0.936 nan 8.270 nan 0.000 0.511 28 R N -1.455 119.087 120.500 0.070 0.000 2.817 28 R HA 0.519 4.826 4.340 -0.054 0.000 0.268 28 R C -0.636 175.548 176.300 -0.193 0.000 1.027 28 R CA -0.858 55.182 56.100 -0.101 0.000 0.928 28 R CB 1.213 31.376 30.300 -0.228 0.000 1.228 28 R HN -0.249 nan 8.270 nan 0.000 0.469 29 E N 0.536 120.536 120.200 -0.333 0.000 2.349 29 E HA 0.198 4.515 4.350 -0.054 0.000 0.265 29 E C -0.997 175.227 176.600 -0.627 0.000 1.064 29 E CA -0.041 56.197 56.400 -0.271 0.000 0.886 29 E CB 0.951 30.552 29.700 -0.165 0.000 1.036 29 E HN 0.420 nan 8.360 nan 0.000 0.413 30 W N 1.106 122.403 121.300 -0.005 0.000 3.032 30 W HA 0.279 4.907 4.660 -0.053 0.000 0.335 30 W C -1.658 174.862 176.519 0.001 0.000 1.154 30 W CA -1.587 55.756 57.345 -0.003 0.000 1.204 30 W CB 1.250 30.706 29.460 -0.008 0.000 1.416 30 W HN 0.348 nan 8.180 nan 0.000 0.521 31 P HA -0.025 nan 4.420 nan 0.000 0.245 31 P C -0.036 177.345 177.300 0.134 0.000 1.212 31 P CA 0.732 63.909 63.100 0.128 0.000 0.774 31 P CB 0.492 32.248 31.700 0.093 0.000 0.999 32 V N -3.671 116.350 119.914 0.178 0.000 3.074 32 V HA 0.539 4.627 4.120 -0.054 0.000 0.314 32 V C -0.410 175.749 176.094 0.108 0.000 1.117 32 V CA -1.648 60.722 62.300 0.117 0.000 1.014 32 V CB 2.184 34.057 31.823 0.082 0.000 1.057 32 V HN -0.147 nan 8.190 nan 0.000 0.438 33 E N 1.587 121.830 120.200 0.072 0.000 2.229 33 E HA 0.412 4.730 4.350 -0.054 0.000 0.283 33 E C -0.988 175.606 176.600 -0.011 0.000 1.030 33 E CA -0.601 55.833 56.400 0.057 0.000 0.836 33 E CB 1.094 30.845 29.700 0.084 0.000 1.068 33 E HN 0.734 nan 8.360 nan 0.000 0.401 34 L N 5.629 126.817 121.223 -0.058 0.000 2.334 34 L HA 0.219 4.527 4.340 -0.054 0.000 0.286 34 L C -0.561 176.215 176.870 -0.157 0.000 1.108 34 L CA -0.719 54.023 54.840 -0.164 0.000 0.875 34 L CB 0.805 42.714 42.059 -0.250 0.000 1.246 34 L HN 0.398 nan 8.230 nan 0.000 0.439 35 V N 4.867 124.647 119.914 -0.223 0.000 2.372 35 V HA 0.108 4.195 4.120 -0.054 0.000 0.261 35 V C 0.467 176.360 176.094 -0.336 0.000 1.055 35 V CA -0.331 61.794 62.300 -0.292 0.000 0.930 35 V CB 1.424 32.934 31.823 -0.522 0.000 1.031 35 V HN 0.368 nan 8.190 nan 0.000 0.479 36 V N 4.960 124.746 119.914 -0.214 0.000 2.406 36 V HA 0.172 4.260 4.120 -0.054 0.000 0.272 36 V C 0.411 176.416 176.094 -0.149 0.000 1.043 36 V CA -0.424 61.770 62.300 -0.177 0.000 0.915 36 V CB 1.356 33.108 31.823 -0.118 0.000 0.988 36 V HN 0.963 nan 8.190 nan 0.000 0.466 37 C N 6.746 125.949 119.300 -0.161 0.000 2.135 37 C HA 0.830 5.257 4.460 -0.054 0.000 0.345 37 C C 0.516 175.472 174.990 -0.055 0.000 1.067 37 C CA 0.258 59.205 59.018 -0.119 0.000 1.517 37 C CB -1.784 25.858 27.740 -0.163 0.000 1.923 37 C HN 1.091 nan 8.230 nan 0.000 0.466 38 A N 4.209 127.044 122.820 0.025 0.000 2.506 38 A HA 0.564 4.852 4.320 -0.054 0.000 0.305 38 A C -1.387 176.324 177.584 0.212 0.000 1.166 38 A CA -0.408 51.727 52.037 0.163 0.000 0.638 38 A CB 0.446 19.540 19.000 0.157 0.000 1.336 38 A HN 0.643 nan 8.150 nan 0.000 0.493 39 D N 0.371 120.931 120.400 0.267 0.000 2.264 39 D HA 0.455 5.063 4.640 -0.054 0.000 0.250 39 D C 1.283 177.611 176.300 0.048 0.000 1.113 39 D CA 0.442 54.507 54.000 0.108 0.000 0.871 39 D CB 1.835 42.600 40.800 -0.057 0.000 1.167 39 D HN 0.614 nan 8.370 nan 0.000 0.447 40 A N 3.399 126.240 122.820 0.036 0.000 1.883 40 A HA -0.181 4.107 4.320 -0.054 0.000 0.217 40 A C 2.059 179.645 177.584 0.003 0.000 1.186 40 A CA 1.864 53.913 52.037 0.021 0.000 0.624 40 A CB -0.677 18.336 19.000 0.022 0.000 0.822 40 A HN 0.711 nan 8.150 nan 0.000 0.444 41 T N 0.115 114.663 114.554 -0.009 0.000 2.833 41 T HA -0.134 4.184 4.350 -0.054 0.000 0.269 41 T C 1.791 176.474 174.700 -0.029 0.000 1.054 41 T CA 1.405 63.492 62.100 -0.021 0.000 1.135 41 T CB -0.374 68.475 68.868 -0.031 0.000 0.869 41 T HN 0.350 nan 8.240 nan 0.000 0.466 42 L N 1.071 122.271 121.223 -0.039 0.000 1.994 42 L HA 0.010 4.317 4.340 -0.054 0.000 0.208 42 L C 2.143 179.003 176.870 -0.015 0.000 1.071 42 L CA 1.667 56.482 54.840 -0.042 0.000 0.745 42 L CB -0.723 41.304 42.059 -0.053 0.000 0.892 42 L HN 0.233 nan 8.230 nan 0.000 0.431 43 L N -1.239 119.982 121.223 -0.003 0.000 2.017 43 L HA -0.197 4.111 4.340 -0.054 0.000 0.208 43 L C 2.403 179.269 176.870 -0.007 0.000 1.073 43 L CA 1.768 56.606 54.840 -0.003 0.000 0.745 43 L CB -1.244 40.813 42.059 -0.003 0.000 0.894 43 L HN 0.285 nan 8.230 nan 0.000 0.432 44 T N -0.357 114.193 114.554 -0.006 0.000 2.720 44 T HA -0.198 4.120 4.350 -0.054 0.000 0.268 44 T C 1.643 176.338 174.700 -0.008 0.000 1.037 44 T CA 1.900 63.997 62.100 -0.006 0.000 1.144 44 T CB -0.409 68.456 68.868 -0.005 0.000 0.864 44 T HN 0.421 nan 8.240 nan 0.000 0.444 45 N N 0.090 118.783 118.700 -0.012 0.000 2.142 45 N HA -0.061 4.647 4.740 -0.054 0.000 0.186 45 N C 2.140 177.644 175.510 -0.010 0.000 1.023 45 N CA 0.617 53.660 53.050 -0.013 0.000 0.852 45 N CB -0.048 38.428 38.487 -0.019 0.000 0.998 45 N HN 0.046 nan 8.380 nan 0.000 0.424 46 R N 1.425 121.919 120.500 -0.009 0.000 2.115 46 R HA 0.060 4.368 4.340 -0.054 0.000 0.230 46 R C 1.905 178.203 176.300 -0.004 0.000 1.111 46 R CA 1.205 57.303 56.100 -0.005 0.000 0.976 46 R CB -0.612 29.687 30.300 -0.001 0.000 0.870 46 R HN 0.189 nan 8.270 nan 0.000 0.445 47 A N 0.225 123.042 122.820 -0.005 0.000 1.858 47 A HA -0.081 4.206 4.320 -0.054 0.000 0.216 47 A C 2.370 179.953 177.584 -0.003 0.000 1.190 47 A CA 1.891 53.925 52.037 -0.004 0.000 0.617 47 A CB -1.220 17.777 19.000 -0.004 0.000 0.827 47 A HN 0.433 nan 8.150 nan 0.000 0.443 48 A N -0.497 122.321 122.820 -0.003 0.000 1.892 48 A HA -0.223 4.064 4.320 -0.054 0.000 0.218 48 A C 2.276 179.858 177.584 -0.003 0.000 1.188 48 A CA 2.089 54.125 52.037 -0.003 0.000 0.631 48 A CB -0.653 18.344 19.000 -0.004 0.000 0.822 48 A HN 0.545 nan 8.150 nan 0.000 0.447 49 M N -0.851 118.747 119.600 -0.003 0.000 2.267 49 M HA -0.098 4.350 4.480 -0.054 0.000 0.263 49 M C 1.351 177.651 176.300 -0.000 0.000 1.063 49 M CA 1.186 56.484 55.300 -0.002 0.000 1.090 49 M CB -0.343 32.255 32.600 -0.002 0.000 1.392 49 M HN 0.346 nan 8.290 nan 0.000 0.422 50 L N -0.800 120.424 121.223 0.000 0.000 2.592 50 L HA 0.221 4.528 4.340 -0.054 0.000 0.227 50 L C 1.194 178.065 176.870 0.002 0.000 1.127 50 L CA -0.114 54.727 54.840 0.002 0.000 0.884 50 L CB -0.426 41.635 42.059 0.003 0.000 1.065 50 L HN 0.533 nan 8.230 nan 0.000 0.457 51 G N 1.297 110.098 108.800 0.001 0.000 2.283 51 G HA2 -0.293 3.635 3.960 -0.054 0.000 0.280 51 G HA3 -0.293 3.635 3.960 -0.054 0.000 0.280 51 G C 0.007 174.908 174.900 0.001 0.000 1.029 51 G CA 0.239 45.340 45.100 0.001 0.000 0.840 51 G HN 0.285 nan 8.290 nan 0.000 0.505 52 L N 1.011 122.235 121.223 0.002 0.000 2.334 52 L HA 0.542 4.850 4.340 -0.054 0.000 0.276 52 L C -1.538 175.333 176.870 0.003 0.000 1.014 52 L CA -2.355 52.486 54.840 0.003 0.000 0.815 52 L CB 2.083 44.144 42.059 0.003 0.000 1.268 52 L HN -0.022 nan 8.230 nan 0.000 0.428 53 P HA 0.353 nan 4.420 nan 0.000 0.278 53 P C -1.307 175.997 177.300 0.007 0.000 1.238 53 P CA -0.457 62.646 63.100 0.005 0.000 0.794 53 P CB 2.153 33.857 31.700 0.006 0.000 0.955 54 L N 1.388 122.614 121.223 0.006 0.000 2.641 54 L HA 0.447 4.755 4.340 -0.054 0.000 0.261 54 L C -1.441 175.433 176.870 0.008 0.000 0.926 54 L CA 0.158 55.002 54.840 0.007 0.000 0.917 54 L CB 1.939 43.999 42.059 0.001 0.000 1.361 54 L HN 0.320 nan 8.230 nan 0.000 0.417 55 T N 5.800 120.360 114.554 0.011 0.000 2.841 55 T HA 0.668 4.986 4.350 -0.054 0.000 0.285 55 T C -0.769 173.940 174.700 0.015 0.000 0.991 55 T CA -0.332 61.775 62.100 0.013 0.000 0.966 55 T CB 1.181 70.057 68.868 0.014 0.000 0.962 55 T HN 0.497 nan 8.240 nan 0.000 0.438 56 L N 4.311 125.543 121.223 0.015 0.000 2.295 56 L HA 0.635 4.943 4.340 -0.054 0.000 0.285 56 L C 0.404 177.290 176.870 0.027 0.000 1.035 56 L CA -1.010 53.842 54.840 0.019 0.000 0.806 56 L CB 1.208 43.278 42.059 0.018 0.000 1.214 56 L HN 0.481 nan 8.230 nan 0.000 0.426 57 R N 2.991 123.512 120.500 0.034 0.000 2.589 57 R HA 0.580 4.887 4.340 -0.054 0.000 0.293 57 R C -2.703 173.632 176.300 0.060 0.000 0.963 57 R CA -2.052 54.073 56.100 0.042 0.000 0.905 57 R CB 0.937 31.264 30.300 0.044 0.000 1.144 57 R HN 0.297 nan 8.270 nan 0.000 0.459 58 P HA -0.091 nan 4.420 nan 0.000 0.275 58 P C -1.155 176.223 177.300 0.130 0.000 1.227 58 P CA -0.245 62.905 63.100 0.083 0.000 0.781 58 P CB 0.503 32.231 31.700 0.048 0.000 0.906 59 Y N 2.444 122.768 120.300 0.039 0.000 2.496 59 Y HA 0.175 4.693 4.550 -0.053 0.000 0.334 59 Y C -0.419 175.513 175.900 0.053 0.000 1.080 59 Y CA -0.161 57.975 58.100 0.060 0.000 1.355 59 Y CB 0.021 38.535 38.460 0.090 0.000 1.193 59 Y HN 0.188 nan 8.280 nan 0.000 0.523 60 S N 9.686 125.231 115.700 -0.258 0.000 2.532 60 S HA 0.212 4.649 4.470 -0.054 0.000 0.256 60 S C -1.751 172.603 174.600 -0.409 0.000 1.298 60 S CA -1.006 56.992 58.200 -0.337 0.000 1.166 60 S CB 1.180 64.308 63.200 -0.120 0.000 1.022 60 S HN 0.660 nan 8.310 nan 0.000 0.480 61 P HA -0.104 nan 4.420 nan 0.000 0.219 61 P C 0.258 177.456 177.300 -0.169 0.000 1.146 61 P CA 1.047 63.914 63.100 -0.388 0.000 0.808 61 P CB 0.123 31.590 31.700 -0.389 0.000 0.779 62 N N -0.201 118.407 118.700 -0.153 0.000 2.327 62 N HA 0.133 4.840 4.740 -0.054 0.000 0.231 62 N C -0.133 175.341 175.510 -0.060 0.000 1.130 62 N CA 0.277 53.276 53.050 -0.086 0.000 0.845 62 N CB 0.446 38.888 38.487 -0.076 0.000 1.073 62 N HN 0.076 nan 8.380 nan 0.000 0.496 63 S N 0.501 116.168 115.700 -0.055 0.000 2.588 63 S HA 0.545 4.983 4.470 -0.054 0.000 0.275 63 S C -2.544 172.052 174.600 -0.006 0.000 1.130 63 S CA -0.868 57.316 58.200 -0.027 0.000 0.855 63 S CB 2.429 65.614 63.200 -0.025 0.000 1.116 63 S HN -0.031 nan 8.310 nan 0.000 0.472 64 P HA 0.389 nan 4.420 nan 0.000 0.272 64 P C -1.127 176.197 177.300 0.040 0.000 1.230 64 P CA -0.294 62.819 63.100 0.022 0.000 0.788 64 P CB 0.346 32.057 31.700 0.018 0.000 0.949 65 A N 2.228 125.082 122.820 0.057 0.000 2.322 65 A HA 0.423 4.711 4.320 -0.054 0.000 0.269 65 A C -0.333 177.289 177.584 0.064 0.000 1.094 65 A CA -0.125 51.959 52.037 0.079 0.000 0.807 65 A CB 0.161 19.219 19.000 0.095 0.000 1.047 65 A HN 0.444 nan 8.150 nan 0.000 0.487 66 Q N 0.454 120.295 119.800 0.069 0.000 2.356 66 Q HA 0.430 4.737 4.340 -0.054 0.000 0.270 66 Q C -2.737 173.305 176.000 0.071 0.000 1.058 66 Q CA -2.085 53.754 55.803 0.060 0.000 0.802 66 Q CB 1.444 30.213 28.738 0.052 0.000 1.303 66 Q HN 0.410 nan 8.270 nan 0.000 0.444 67 P HA -0.046 nan 4.420 nan 0.000 0.266 67 P C -0.505 176.857 177.300 0.103 0.000 1.193 67 P CA 0.033 63.188 63.100 0.092 0.000 0.770 67 P CB 0.523 32.268 31.700 0.076 0.000 0.836 68 Q N 2.100 121.989 119.800 0.149 0.000 2.307 68 Q HA 0.182 4.490 4.340 -0.054 0.000 0.261 68 Q C -0.134 175.964 176.000 0.163 0.000 1.051 68 Q CA 0.136 56.033 55.803 0.156 0.000 0.911 68 Q CB -0.386 28.461 28.738 0.181 0.000 1.227 68 Q HN 0.475 nan 8.270 nan 0.000 0.418 69 T N 0.576 115.191 114.554 0.101 0.000 2.868 69 T HA 0.636 4.953 4.350 -0.054 0.000 0.292 69 T C 0.225 174.972 174.700 0.078 0.000 1.028 69 T CA -0.531 61.610 62.100 0.069 0.000 1.059 69 T CB 1.031 69.924 68.868 0.042 0.000 0.991 69 T HN 0.674 nan 8.240 nan 0.000 0.531 70 A N 0.785 123.632 122.820 0.044 0.000 2.540 70 A HA 0.512 4.800 4.320 -0.054 0.000 0.239 70 A C 1.648 179.257 177.584 0.041 0.000 1.061 70 A CA 0.157 52.219 52.037 0.041 0.000 0.758 70 A CB -1.333 17.669 19.000 0.003 0.000 0.991 70 A HN 2.342 nan 8.150 nan 0.000 0.502 71 G N 1.341 110.171 108.800 0.049 0.000 2.176 71 G HA2 -0.079 3.849 3.960 -0.054 0.000 0.253 71 G HA3 -0.079 3.849 3.960 -0.054 0.000 0.253 71 G C 0.431 175.351 174.900 0.033 0.000 0.979 71 G CA 1.091 46.211 45.100 0.033 0.000 0.641 71 G HN 2.406 nan 8.290 nan 0.000 0.530 72 T N -1.885 112.697 114.554 0.046 0.000 2.901 72 T HA 0.843 5.160 4.350 -0.054 0.000 0.293 72 T C -0.662 174.058 174.700 0.033 0.000 1.084 72 T CA -0.847 61.276 62.100 0.037 0.000 1.008 72 T CB 2.983 71.876 68.868 0.041 0.000 1.170 72 T HN 0.799 nan 8.240 nan 0.000 0.509 73 L N 0.472 121.704 121.223 0.015 0.000 2.506 73 L HA 0.542 4.849 4.340 -0.054 0.000 0.257 73 L C -0.539 176.332 176.870 0.001 0.000 0.964 73 L CA -1.000 53.833 54.840 -0.012 0.000 0.836 73 L CB 2.943 44.977 42.059 -0.041 0.000 1.384 73 L HN 0.802 nan 8.230 nan 0.000 0.410 74 T N 2.594 117.145 114.554 -0.005 0.000 2.837 74 T HA 0.551 4.869 4.350 -0.054 0.000 0.285 74 T C -0.674 174.033 174.700 0.011 0.000 0.984 74 T CA -0.262 61.856 62.100 0.031 0.000 1.049 74 T CB 1.556 70.463 68.868 0.065 0.000 0.947 74 T HN 0.259 nan 8.240 nan 0.000 0.472 75 L N 4.323 125.578 121.223 0.053 0.000 2.313 75 L HA 0.636 4.943 4.340 -0.054 0.000 0.283 75 L C -1.146 175.785 176.870 0.100 0.000 1.013 75 L CA -0.942 53.924 54.840 0.044 0.000 0.816 75 L CB 1.345 43.430 42.059 0.043 0.000 1.236 75 L HN 0.484 nan 8.230 nan 0.000 0.419 76 L N 8.591 129.841 121.223 0.044 0.000 2.321 76 L HA 0.597 4.904 4.340 -0.054 0.000 0.272 76 L C -2.359 174.554 176.870 0.072 0.000 1.050 76 L CA -2.405 52.490 54.840 0.090 0.000 0.893 76 L CB 0.363 42.390 42.059 -0.053 0.000 1.272 76 L HN 0.437 nan 8.230 nan 0.000 0.435 77 P HA 0.046 nan 4.420 nan 0.000 0.264 77 P C -0.988 176.371 177.300 0.099 0.000 1.193 77 P CA 0.237 63.392 63.100 0.091 0.000 0.763 77 P CB 1.135 32.886 31.700 0.084 0.000 0.810 78 V N 3.212 123.203 119.914 0.129 0.000 2.612 78 V HA 0.463 4.551 4.120 -0.054 0.000 0.301 78 V C 0.340 176.587 176.094 0.255 0.000 1.059 78 V CA -0.984 61.414 62.300 0.162 0.000 0.886 78 V CB 1.747 33.636 31.823 0.109 0.000 1.007 78 V HN 0.742 nan 8.190 nan 0.000 0.426 79 A N 5.368 128.298 122.820 0.183 0.000 2.388 79 A HA 0.723 5.011 4.320 -0.054 0.000 0.257 79 A C -0.215 177.442 177.584 0.122 0.000 1.095 79 A CA -0.188 51.920 52.037 0.119 0.000 0.791 79 A CB 0.275 19.314 19.000 0.066 0.000 1.029 79 A HN 0.826 nan 8.150 nan 0.000 0.489 80 L N 1.906 123.062 121.223 -0.111 0.000 2.436 80 L HA 0.252 4.559 4.340 -0.054 0.000 0.265 80 L C 1.489 178.305 176.870 -0.089 0.000 1.168 80 L CA -0.760 53.895 54.840 -0.308 0.000 0.815 80 L CB 0.565 42.368 42.059 -0.427 0.000 1.109 80 L HN 0.782 nan 8.230 nan 0.000 0.462 81 R N 1.455 121.927 120.500 -0.047 0.000 2.112 81 R HA 0.303 4.611 4.340 -0.054 0.000 0.216 81 R C 0.010 176.295 176.300 -0.026 0.000 1.080 81 R CA 0.572 56.675 56.100 0.005 0.000 0.996 81 R CB -0.313 30.027 30.300 0.067 0.000 0.902 81 R HN 0.676 nan 8.270 nan 0.000 0.449 82 A N 1.438 124.224 122.820 -0.058 0.000 2.594 82 A HA 0.598 4.886 4.320 -0.054 0.000 0.291 82 A C -2.628 174.907 177.584 -0.082 0.000 1.105 82 A CA -1.564 50.440 52.037 -0.054 0.000 0.694 82 A CB 1.547 20.526 19.000 -0.034 0.000 1.291 82 A HN -0.122 nan 8.150 nan 0.000 0.410 83 P HA 0.261 nan 4.420 nan 0.000 0.267 83 P C -0.576 176.680 177.300 -0.073 0.000 1.200 83 P CA 0.251 63.310 63.100 -0.068 0.000 0.772 83 P CB 0.595 32.267 31.700 -0.047 0.000 0.855 84 V N 3.026 122.893 119.914 -0.078 0.000 2.483 84 V HA 0.370 4.458 4.120 -0.054 0.000 0.295 84 V C 0.482 176.547 176.094 -0.049 0.000 1.035 84 V CA -0.116 62.141 62.300 -0.072 0.000 0.896 84 V CB 1.769 33.538 31.823 -0.090 0.000 0.986 84 V HN 0.569 nan 8.190 nan 0.000 0.447 85 T N 3.861 118.390 114.554 -0.042 0.000 2.934 85 T HA 0.512 4.830 4.350 -0.054 0.000 0.328 85 T C 0.230 174.915 174.700 -0.026 0.000 1.068 85 T CA -0.209 61.872 62.100 -0.031 0.000 1.018 85 T CB 1.089 69.940 68.868 -0.028 0.000 1.009 85 T HN 1.020 nan 8.240 nan 0.000 0.471 86 A N 1.957 124.765 122.820 -0.019 0.000 2.600 86 A HA 0.394 4.682 4.320 -0.054 0.000 0.253 86 A C 1.678 179.257 177.584 -0.009 0.000 0.997 86 A CA 1.005 53.037 52.037 -0.009 0.000 0.820 86 A CB -0.828 18.171 19.000 -0.003 0.000 0.888 86 A HN 1.774 nan 8.150 nan 0.000 0.508 87 G N -0.004 108.792 108.800 -0.008 0.000 2.217 87 G HA2 0.213 4.141 3.960 -0.054 0.000 0.246 87 G HA3 0.213 4.141 3.960 -0.054 0.000 0.246 87 G C 0.341 175.226 174.900 -0.025 0.000 0.990 87 G CA 0.944 46.039 45.100 -0.009 0.000 0.627 87 G HN 2.269 nan 8.290 nan 0.000 0.522 88 Q N 0.882 120.661 119.800 -0.035 0.000 2.331 88 Q HA 0.818 5.125 4.340 -0.054 0.000 0.267 88 Q C 0.078 176.036 176.000 -0.069 0.000 1.006 88 Q CA -0.697 55.077 55.803 -0.049 0.000 0.818 88 Q CB 1.360 30.075 28.738 -0.038 0.000 1.276 88 Q HN 0.698 nan 8.270 nan 0.000 0.450 89 L N 1.117 122.279 121.223 -0.101 0.000 2.418 89 L HA 0.800 5.108 4.340 -0.054 0.000 0.265 89 L C 0.356 177.171 176.870 -0.091 0.000 1.143 89 L CA -0.570 54.192 54.840 -0.129 0.000 0.809 89 L CB 1.503 43.425 42.059 -0.228 0.000 1.124 89 L HN 0.928 nan 8.230 nan 0.000 0.456 90 A N 2.300 125.071 122.820 -0.081 0.000 2.457 90 A HA 0.398 4.686 4.320 -0.054 0.000 0.283 90 A C 0.604 178.159 177.584 -0.048 0.000 1.166 90 A CA -0.484 51.520 52.037 -0.055 0.000 0.740 90 A CB 1.321 20.293 19.000 -0.046 0.000 1.181 90 A HN 0.482 nan 8.150 nan 0.000 0.446 91 V N 1.848 121.736 119.914 -0.044 0.000 2.277 91 V HA -0.258 3.830 4.120 -0.054 0.000 0.253 91 V C 2.532 178.616 176.094 -0.016 0.000 1.067 91 V CA 2.582 64.859 62.300 -0.040 0.000 1.047 91 V CB -0.351 31.458 31.823 -0.023 0.000 0.649 91 V HN 0.880 nan 8.190 nan 0.000 0.447 92 E N -0.136 120.083 120.200 0.031 0.000 2.160 92 E HA -0.181 4.137 4.350 -0.054 0.000 0.195 92 E C 1.887 178.561 176.600 0.123 0.000 0.991 92 E CA 0.894 57.362 56.400 0.114 0.000 0.810 92 E CB -0.554 29.196 29.700 0.084 0.000 0.742 92 E HN 0.572 nan 8.360 nan 0.000 0.466 93 N N 0.349 119.078 118.700 0.048 0.000 2.571 93 N HA -0.052 4.656 4.740 -0.054 0.000 0.189 93 N C 1.518 177.078 175.510 0.083 0.000 1.154 93 N CA 0.700 53.794 53.050 0.075 0.000 0.907 93 N CB -0.209 38.282 38.487 0.005 0.000 0.977 93 N HN 0.222 nan 8.380 nan 0.000 0.449 94 G N -0.365 108.413 108.800 -0.037 0.000 2.421 94 G HA2 -0.193 3.735 3.960 -0.054 0.000 0.217 94 G HA3 -0.193 3.735 3.960 -0.054 0.000 0.217 94 G C 1.266 176.042 174.900 -0.206 0.000 1.143 94 G CA 0.412 45.408 45.100 -0.173 0.000 0.784 94 G HN 0.442 nan 8.290 nan 0.000 0.541 95 H N -1.173 117.892 119.070 -0.009 0.000 2.423 95 H HA -0.073 4.452 4.556 -0.052 0.000 0.297 95 H C 2.120 177.451 175.328 0.006 0.000 1.075 95 H CA 1.280 57.325 56.048 -0.005 0.000 1.342 95 H CB -0.182 29.595 29.762 0.025 0.000 1.395 95 H HN 0.488 nan 8.280 nan 0.000 0.530 96 Y N 2.019 122.347 120.300 0.048 0.000 2.114 96 Y HA -0.226 4.292 4.550 -0.054 0.000 0.284 96 Y C 2.426 178.299 175.900 -0.045 0.000 1.143 96 Y CA 1.231 59.335 58.100 0.007 0.000 1.135 96 Y CB -0.680 37.778 38.460 -0.004 0.000 0.980 96 Y HN -0.141 nan 8.280 nan 0.000 0.499 97 V N -0.294 119.468 119.914 -0.254 0.000 2.233 97 V HA -0.358 3.730 4.120 -0.054 0.000 0.247 97 V C 2.463 178.304 176.094 -0.422 0.000 1.050 97 V CA 2.074 64.132 62.300 -0.403 0.000 1.010 97 V CB -1.201 30.449 31.823 -0.288 0.000 0.637 97 V HN 0.396 nan 8.190 nan 0.000 0.444 98 V N -0.025 119.657 119.914 -0.387 0.000 2.380 98 V HA -0.349 3.739 4.120 -0.054 0.000 0.251 98 V C 2.458 178.436 176.094 -0.193 0.000 1.063 98 V CA 2.449 64.514 62.300 -0.391 0.000 1.055 98 V CB -0.706 30.968 31.823 -0.247 0.000 0.657 98 V HN 0.714 nan 8.190 nan 0.000 0.455 99 E N 0.614 120.738 120.200 -0.127 0.000 2.058 99 E HA -0.267 4.051 4.350 -0.054 0.000 0.194 99 E C 2.326 178.878 176.600 -0.081 0.000 0.997 99 E CA 2.156 58.527 56.400 -0.047 0.000 0.801 99 E CB -0.231 29.453 29.700 -0.027 0.000 0.746 99 E HN 0.805 nan 8.360 nan 0.000 0.450 100 T N -0.428 113.985 114.554 -0.234 0.000 2.746 100 T HA -0.167 4.151 4.350 -0.054 0.000 0.267 100 T C 2.044 176.711 174.700 -0.056 0.000 1.039 100 T CA 1.396 63.379 62.100 -0.195 0.000 1.142 100 T CB -0.535 68.128 68.868 -0.343 0.000 0.866 100 T HN 0.157 nan 8.240 nan 0.000 0.444 101 L N 1.174 122.358 121.223 -0.064 0.000 2.017 101 L HA -0.011 4.297 4.340 -0.054 0.000 0.208 101 L C 3.426 180.534 176.870 0.397 0.000 1.073 101 L CA 1.420 56.333 54.840 0.122 0.000 0.745 101 L CB -1.021 40.865 42.059 -0.288 0.000 0.894 101 L HN 0.397 nan 8.230 nan 0.000 0.432 102 A N 0.329 123.367 122.820 0.364 0.000 1.883 102 A HA -0.274 4.014 4.320 -0.054 0.000 0.217 102 A C 2.368 180.101 177.584 0.249 0.000 1.186 102 A CA 2.090 54.384 52.037 0.428 0.000 0.624 102 A CB -0.543 18.663 19.000 0.343 0.000 0.822 102 A HN 0.301 nan 8.150 nan 0.000 0.444 103 R N 0.058 120.651 120.500 0.156 0.000 2.081 103 R HA -0.013 4.295 4.340 -0.054 0.000 0.235 103 R C 2.155 178.521 176.300 0.110 0.000 1.131 103 R CA 1.969 58.138 56.100 0.115 0.000 0.960 103 R CB -0.858 29.488 30.300 0.076 0.000 0.856 103 R HN 0.397 nan 8.270 nan 0.000 0.436 104 A N -0.358 122.501 122.820 0.064 0.000 1.902 104 A HA -0.178 4.110 4.320 -0.054 0.000 0.217 104 A C 2.623 180.174 177.584 -0.055 0.000 1.181 104 A CA 1.563 53.578 52.037 -0.036 0.000 0.623 104 A CB -1.348 17.601 19.000 -0.085 0.000 0.818 104 A HN 0.600 nan 8.150 nan 0.000 0.443 105 C N -0.172 119.158 119.300 0.050 0.000 2.432 105 C HA -0.106 4.322 4.460 -0.054 0.000 0.277 105 C C 2.217 177.152 174.990 -0.092 0.000 1.249 105 C CA 1.516 60.498 59.018 -0.059 0.000 1.725 105 C CB -1.265 26.705 27.740 0.383 0.000 2.028 105 C HN 0.639 nan 8.230 nan 0.000 0.477 106 D N 0.170 120.599 120.400 0.047 0.000 2.219 106 D HA -0.010 4.597 4.640 -0.054 0.000 0.205 106 D C 2.302 178.593 176.300 -0.015 0.000 0.970 106 D CA 1.553 55.573 54.000 0.034 0.000 0.851 106 D CB -0.788 40.054 40.800 0.070 0.000 0.943 106 D HN 0.678 nan 8.370 nan 0.000 0.488 107 G N 0.071 108.897 108.800 0.043 0.000 2.422 107 G HA2 -0.222 3.705 3.960 -0.054 0.000 0.218 107 G HA3 -0.222 3.705 3.960 -0.054 0.000 0.218 107 G C 1.816 176.634 174.900 -0.137 0.000 1.140 107 G CA 0.679 45.777 45.100 -0.003 0.000 0.775 107 G HN 0.320 nan 8.290 nan 0.000 0.545 108 C N 0.094 119.284 119.300 -0.183 0.000 2.467 108 C HA 0.232 4.660 4.460 -0.054 0.000 0.279 108 C C 2.822 177.678 174.990 -0.222 0.000 1.347 108 C CA 0.070 58.857 59.018 -0.385 0.000 1.748 108 C CB -0.887 26.094 27.740 -1.265 0.000 1.977 108 C HN 0.405 nan 8.230 nan 0.000 0.501 109 L N 1.280 122.411 121.223 -0.153 0.000 2.093 109 L HA -0.077 4.230 4.340 -0.054 0.000 0.208 109 L C 1.795 178.661 176.870 -0.008 0.000 1.085 109 L CA 1.201 56.057 54.840 0.025 0.000 0.755 109 L CB -0.574 41.529 42.059 0.072 0.000 0.904 109 L HN 0.412 nan 8.230 nan 0.000 0.435 110 N N 0.217 118.880 118.700 -0.062 0.000 2.461 110 N HA 0.021 4.729 4.740 -0.054 0.000 0.188 110 N C 1.379 176.827 175.510 -0.104 0.000 1.134 110 N CA 0.966 53.973 53.050 -0.071 0.000 0.878 110 N CB 0.604 39.041 38.487 -0.083 0.000 0.972 110 N HN 0.407 nan 8.380 nan 0.000 0.456 111 G N 1.066 109.796 108.800 -0.115 0.000 2.162 111 G HA2 -0.330 3.597 3.960 -0.054 0.000 0.260 111 G HA3 -0.330 3.597 3.960 -0.054 0.000 0.260 111 G C 0.868 175.645 174.900 -0.206 0.000 0.976 111 G CA 0.508 45.540 45.100 -0.114 0.000 0.655 111 G HN 0.429 nan 8.290 nan 0.000 0.533 112 E N -1.139 118.817 120.200 -0.406 0.000 2.106 112 E HA 0.107 4.425 4.350 -0.054 0.000 0.192 112 E C 0.215 176.340 176.600 -0.791 0.000 0.984 112 E CA 0.772 56.748 56.400 -0.707 0.000 0.806 112 E CB 0.046 28.991 29.700 -1.258 0.000 0.750 112 E HN 0.554 nan 8.360 nan 0.000 0.458 113 F N -1.430 118.463 119.950 -0.095 0.000 2.532 113 F HA 0.443 4.937 4.527 -0.054 0.000 0.321 113 F C 0.705 176.444 175.800 -0.101 0.000 1.089 113 F CA -0.942 56.985 58.000 -0.122 0.000 0.926 113 F CB 1.366 40.245 39.000 -0.201 0.000 1.168 113 F HN -0.234 nan 8.300 nan 0.000 0.459 114 A N 1.395 124.285 122.820 0.117 0.000 2.021 114 A HA 0.651 4.939 4.320 -0.054 0.000 0.216 114 A C 0.759 178.376 177.584 0.054 0.000 1.163 114 A CA 1.129 53.203 52.037 0.061 0.000 0.676 114 A CB -0.220 18.809 19.000 0.047 0.000 0.818 114 A HN 0.891 nan 8.150 nan 0.000 0.453 115 A N -1.612 121.228 122.820 0.034 0.000 2.609 115 A HA 0.634 4.922 4.320 -0.054 0.000 0.291 115 A C -1.759 175.785 177.584 -0.067 0.000 1.096 115 A CA -0.452 51.591 52.037 0.011 0.000 0.684 115 A CB 0.825 19.822 19.000 -0.005 0.000 1.282 115 A HN 0.994 nan 8.150 nan 0.000 0.412 116 L N 0.984 122.168 121.223 -0.066 0.000 2.406 116 L HA 0.834 5.141 4.340 -0.054 0.000 0.272 116 L C -1.839 174.975 176.870 -0.093 0.000 0.980 116 L CA -0.477 54.274 54.840 -0.148 0.000 0.831 116 L CB 1.114 43.020 42.059 -0.254 0.000 1.253 116 L HN 0.482 nan 8.230 nan 0.000 0.406 117 I N 3.873 124.387 120.570 -0.093 0.000 2.406 117 I HA 0.583 4.721 4.170 -0.054 0.000 0.290 117 I C 0.252 176.334 176.117 -0.058 0.000 0.999 117 I CA -0.179 61.083 61.300 -0.064 0.000 1.124 117 I CB 2.071 40.075 38.000 0.005 0.000 1.289 117 I HN 0.736 nan 8.210 nan 0.000 0.441 118 T N 1.961 116.414 114.554 -0.168 0.000 2.824 118 T HA 0.831 5.149 4.350 -0.054 0.000 0.280 118 T C 0.275 174.752 174.700 -0.371 0.000 0.995 118 T CA -0.799 61.175 62.100 -0.210 0.000 1.009 118 T CB 1.539 70.156 68.868 -0.417 0.000 0.955 118 T HN 0.708 nan 8.240 nan 0.000 0.452 119 G N 2.292 111.017 108.800 -0.124 0.000 2.535 119 G HA2 0.663 4.591 3.960 -0.054 0.000 0.303 119 G HA3 0.663 4.591 3.960 -0.054 0.000 0.303 119 G C -2.617 172.253 174.900 -0.050 0.000 1.237 119 G CA -1.854 43.187 45.100 -0.098 0.000 0.986 119 G HN 0.726 nan 8.290 nan 0.000 0.494 120 P HA 0.307 nan 4.420 nan 0.000 0.278 120 P C -0.266 177.103 177.300 0.115 0.000 1.238 120 P CA -0.106 63.023 63.100 0.049 0.000 0.794 120 P CB 1.583 33.290 31.700 0.012 0.000 0.955 121 V N -0.334 119.649 119.914 0.116 0.000 3.001 121 V HA 0.497 4.585 4.120 -0.054 0.000 0.314 121 V C -0.445 175.665 176.094 0.026 0.000 1.099 121 V CA -0.802 61.509 62.300 0.018 0.000 0.989 121 V CB 1.956 33.681 31.823 -0.163 0.000 1.040 121 V HN 0.667 nan 8.190 nan 0.000 0.434 122 H N 2.382 121.403 119.070 -0.083 0.000 2.641 122 H HA 0.455 4.984 4.556 -0.046 0.000 0.295 122 H C 0.639 175.912 175.328 -0.092 0.000 1.070 122 H CA -0.244 55.769 56.048 -0.058 0.000 1.257 122 H CB 1.550 31.285 29.762 -0.046 0.000 1.393 122 H HN 0.858 nan 8.280 nan 0.000 0.464 123 K N 2.746 123.056 120.400 -0.150 0.000 2.063 123 K HA -0.123 4.165 4.320 -0.054 0.000 0.208 123 K C 2.014 178.623 176.600 0.015 0.000 1.048 123 K CA 1.254 57.539 56.287 -0.004 0.000 0.928 123 K CB 0.014 32.525 32.500 0.018 0.000 0.713 123 K HN 0.701 nan 8.250 nan 0.000 0.442 124 G N 1.415 110.186 108.800 -0.048 0.000 2.545 124 G HA2 -0.304 3.624 3.960 -0.054 0.000 0.217 124 G HA3 -0.304 3.624 3.960 -0.054 0.000 0.217 124 G C 1.542 176.554 174.900 0.187 0.000 1.218 124 G CA 1.010 46.200 45.100 0.150 0.000 0.787 124 G HN 0.228 nan 8.290 nan 0.000 0.571 125 V N 0.985 121.069 119.914 0.284 0.000 2.469 125 V HA -0.142 3.946 4.120 -0.054 0.000 0.251 125 V C 2.779 178.840 176.094 -0.055 0.000 1.064 125 V CA 1.887 64.197 62.300 0.016 0.000 1.066 125 V CB -0.293 31.463 31.823 -0.111 0.000 0.667 125 V HN 0.474 nan 8.190 nan 0.000 0.461 126 I N 0.159 120.675 120.570 -0.089 0.000 2.252 126 I HA -0.192 3.946 4.170 -0.054 0.000 0.245 126 I C 2.400 178.440 176.117 -0.129 0.000 1.102 126 I CA 1.621 62.794 61.300 -0.212 0.000 1.385 126 I CB -0.612 37.136 38.000 -0.420 0.000 1.064 126 I HN 0.366 nan 8.210 nan 0.000 0.414 127 N N 0.965 119.643 118.700 -0.036 0.000 2.084 127 N HA -0.192 4.516 4.740 -0.054 0.000 0.190 127 N C 1.418 176.918 175.510 -0.016 0.000 1.030 127 N CA 1.579 54.630 53.050 0.002 0.000 0.849 127 N CB -0.436 38.070 38.487 0.032 0.000 1.012 127 N HN 0.293 nan 8.380 nan 0.000 0.423 128 D N 0.930 121.321 120.400 -0.016 0.000 2.190 128 D HA -0.107 4.501 4.640 -0.054 0.000 0.200 128 D C 1.526 177.807 176.300 -0.033 0.000 0.992 128 D CA 0.826 54.816 54.000 -0.016 0.000 0.854 128 D CB -0.241 40.551 40.800 -0.013 0.000 0.936 128 D HN 0.279 nan 8.370 nan 0.000 0.462 129 A N -0.526 122.241 122.820 -0.088 0.000 2.206 129 A HA 0.369 4.657 4.320 -0.054 0.000 0.211 129 A C 1.645 179.182 177.584 -0.077 0.000 1.158 129 A CA 1.133 53.088 52.037 -0.137 0.000 0.761 129 A CB -0.146 18.614 19.000 -0.399 0.000 0.801 129 A HN 0.278 nan 8.150 nan 0.000 0.473 130 G N -0.979 107.797 108.800 -0.040 0.000 2.167 130 G HA2 -0.144 3.784 3.960 -0.054 0.000 0.194 130 G HA3 -0.144 3.784 3.960 -0.054 0.000 0.194 130 G C -0.220 174.693 174.900 0.022 0.000 1.027 130 G CA 0.040 45.150 45.100 0.018 0.000 0.717 130 G HN 0.487 nan 8.290 nan 0.000 0.501 131 I N 0.551 121.115 120.570 -0.010 0.000 2.439 131 I HA 0.289 4.427 4.170 -0.054 0.000 0.283 131 I C -2.435 173.734 176.117 0.087 0.000 1.023 131 I CA -2.447 58.871 61.300 0.031 0.000 1.100 131 I CB 2.451 40.430 38.000 -0.036 0.000 1.238 131 I HN -0.167 nan 8.210 nan 0.000 0.445 132 P HA 0.091 nan 4.420 nan 0.000 0.265 132 P C -1.075 176.346 177.300 0.202 0.000 1.222 132 P CA 0.406 63.573 63.100 0.113 0.000 0.767 132 P CB 0.051 31.797 31.700 0.077 0.000 0.801 133 F N 3.008 122.949 119.950 -0.014 0.000 2.607 133 F HA 0.315 4.813 4.527 -0.049 0.000 0.322 133 F C 0.593 176.360 175.800 -0.055 0.000 1.176 133 F CA -0.289 57.693 58.000 -0.031 0.000 0.977 133 F CB 1.679 40.623 39.000 -0.093 0.000 1.242 133 F HN 0.225 nan 8.300 nan 0.000 0.465 134 T N 1.053 115.324 114.554 -0.471 0.000 3.040 134 T HA 0.669 4.987 4.350 -0.054 0.000 0.266 134 T C 0.463 174.892 174.700 -0.452 0.000 1.005 134 T CA 0.105 62.017 62.100 -0.312 0.000 0.906 134 T CB 0.128 68.891 68.868 -0.174 0.000 1.082 134 T HN 1.364 nan 8.240 nan 0.000 0.531 135 G N 0.012 108.170 108.800 -1.069 0.000 2.347 135 G HA2 0.187 4.115 3.960 -0.054 0.000 0.321 135 G HA3 0.187 4.115 3.960 -0.054 0.000 0.321 135 G C -0.352 174.079 174.900 -0.782 0.000 1.412 135 G CA -0.338 44.329 45.100 -0.722 0.000 0.990 135 G HN 0.200 nan 8.290 nan 0.000 0.637 136 H N -0.187 118.730 119.070 -0.255 0.000 2.267 136 H HA -0.062 4.460 4.556 -0.056 0.000 0.297 136 H C 2.992 178.173 175.328 -0.245 0.000 1.080 136 H CA 2.927 58.802 56.048 -0.289 0.000 1.278 136 H CB -0.146 29.556 29.762 -0.100 0.000 1.365 136 H HN 0.523 nan 8.280 nan 0.000 0.489 137 T N 0.727 115.335 114.554 0.091 0.000 2.649 137 T HA -0.226 4.092 4.350 -0.054 0.000 0.268 137 T C 1.768 176.490 174.700 0.037 0.000 1.036 137 T CA 2.044 64.210 62.100 0.110 0.000 1.157 137 T CB -0.276 68.645 68.868 0.089 0.000 0.861 137 T HN 0.401 nan 8.240 nan 0.000 0.445 138 E N 0.205 120.368 120.200 -0.061 0.000 2.107 138 E HA 0.075 4.393 4.350 -0.054 0.000 0.191 138 E C 1.679 178.229 176.600 -0.083 0.000 0.982 138 E CA 0.409 56.761 56.400 -0.080 0.000 0.809 138 E CB -0.485 29.135 29.700 -0.133 0.000 0.756 138 E HN 0.523 nan 8.360 nan 0.000 0.459 139 F N 0.094 119.862 119.950 -0.303 0.000 2.102 139 F HA -0.198 4.294 4.527 -0.058 0.000 0.298 139 F C 1.579 177.348 175.800 -0.052 0.000 1.105 139 F CA 1.337 59.195 58.000 -0.235 0.000 1.239 139 F CB -0.102 38.698 39.000 -0.333 0.000 0.991 139 F HN -0.038 nan 8.300 nan 0.000 0.474 140 F N 0.813 120.882 119.950 0.198 0.000 2.163 140 F HA -0.084 4.412 4.527 -0.052 0.000 0.297 140 F C 2.571 178.370 175.800 -0.002 0.000 1.094 140 F CA 1.383 59.468 58.000 0.142 0.000 1.290 140 F CB -1.452 37.703 39.000 0.258 0.000 1.017 140 F HN 0.099 nan 8.300 nan 0.000 0.483 141 E N 0.363 120.657 120.200 0.155 0.000 2.070 141 E HA -0.286 4.032 4.350 -0.054 0.000 0.197 141 E C 2.256 178.856 176.600 -0.000 0.000 1.004 141 E CA 1.751 58.180 56.400 0.048 0.000 0.805 141 E CB -0.210 29.502 29.700 0.020 0.000 0.744 141 E HN 0.508 nan 8.360 nan 0.000 0.451 142 E N 0.267 120.436 120.200 -0.053 0.000 2.072 142 E HA -0.176 4.141 4.350 -0.054 0.000 0.190 142 E C 2.288 178.828 176.600 -0.099 0.000 0.982 142 E CA 0.532 56.881 56.400 -0.085 0.000 0.803 142 E CB -0.050 29.576 29.700 -0.122 0.000 0.755 142 E HN 0.132 nan 8.360 nan 0.000 0.453 143 R N -0.064 120.334 120.500 -0.170 0.000 2.148 143 R HA -0.003 4.305 4.340 -0.054 0.000 0.227 143 R C 1.942 178.253 176.300 0.019 0.000 1.103 143 R CA 1.198 57.221 56.100 -0.128 0.000 0.983 143 R CB 0.086 30.236 30.300 -0.249 0.000 0.874 143 R HN -0.003 nan 8.270 nan 0.000 0.451 144 S N 0.428 116.169 115.700 0.070 0.000 2.528 144 S HA 0.018 4.456 4.470 -0.054 0.000 0.219 144 S C -0.018 174.607 174.600 0.041 0.000 0.985 144 S CA 0.053 58.314 58.200 0.101 0.000 0.914 144 S CB 0.345 63.604 63.200 0.099 0.000 0.776 144 S HN 0.349 nan 8.310 nan 0.000 0.526 145 Q N -0.297 119.510 119.800 0.013 0.000 2.475 145 Q HA -0.200 4.108 4.340 -0.054 0.000 0.280 145 Q C 0.037 176.034 176.000 -0.005 0.000 1.234 145 Q CA 0.355 56.158 55.803 -0.000 0.000 0.873 145 Q CB -2.059 26.682 28.738 0.005 0.000 1.256 145 Q HN 0.582 nan 8.270 nan 0.000 0.475 146 A N 0.673 123.487 122.820 -0.010 0.000 2.388 146 A HA 0.213 4.501 4.320 -0.054 0.000 0.257 146 A C 1.079 178.651 177.584 -0.020 0.000 1.095 146 A CA 0.402 52.426 52.037 -0.022 0.000 0.791 146 A CB 0.709 19.687 19.000 -0.036 0.000 1.029 146 A HN 0.364 nan 8.150 nan 0.000 0.489 147 K N 0.637 121.023 120.400 -0.023 0.000 2.032 147 K HA -0.138 4.150 4.320 -0.054 0.000 0.209 147 K C 0.535 177.125 176.600 -0.016 0.000 1.048 147 K CA 2.008 58.283 56.287 -0.020 0.000 0.927 147 K CB -0.082 32.404 32.500 -0.023 0.000 0.712 147 K HN 0.695 nan 8.250 nan 0.000 0.441 148 K N -0.248 120.142 120.400 -0.017 0.000 2.572 148 K HA 0.224 4.512 4.320 -0.054 0.000 0.263 148 K C -1.372 175.222 176.600 -0.010 0.000 0.932 148 K CA -0.829 55.451 56.287 -0.010 0.000 0.838 148 K CB 2.030 34.527 32.500 -0.004 0.000 1.366 148 K HN -0.037 nan 8.250 nan 0.000 0.425 149 V N -0.216 119.695 119.914 -0.004 0.000 3.019 149 V HA 0.859 4.947 4.120 -0.054 0.000 0.317 149 V C -0.989 175.109 176.094 0.006 0.000 1.094 149 V CA -0.776 61.523 62.300 -0.000 0.000 1.000 149 V CB 1.852 33.679 31.823 0.008 0.000 1.060 149 V HN 0.458 nan 8.190 nan 0.000 0.443 150 V N 3.374 123.295 119.914 0.013 0.000 2.531 150 V HA 0.446 4.534 4.120 -0.054 0.000 0.301 150 V C -0.126 175.977 176.094 0.016 0.000 1.034 150 V CA -0.383 61.924 62.300 0.011 0.000 0.865 150 V CB 1.685 33.517 31.823 0.016 0.000 0.995 150 V HN 1.038 nan 8.190 nan 0.000 0.424 151 M N 6.367 125.968 119.600 0.001 0.000 2.146 151 M HA 0.587 5.034 4.480 -0.054 0.000 0.357 151 M C -0.714 175.583 176.300 -0.004 0.000 1.261 151 M CA 0.042 55.343 55.300 0.003 0.000 1.106 151 M CB 0.732 33.319 32.600 -0.021 0.000 1.612 151 M HN 0.814 nan 8.290 nan 0.000 0.470 152 M N 5.329 124.939 119.600 0.018 0.000 2.530 152 M HA 0.501 4.949 4.480 -0.054 0.000 0.307 152 M C -2.215 174.099 176.300 0.023 0.000 1.161 152 M CA -0.888 54.421 55.300 0.016 0.000 0.903 152 M CB 1.869 34.496 32.600 0.045 0.000 1.711 152 M HN 0.614 nan 8.290 nan 0.000 0.451 153 L N 3.193 124.422 121.223 0.009 0.000 2.362 153 L HA 0.897 5.205 4.340 -0.054 0.000 0.275 153 L C -1.034 175.855 176.870 0.032 0.000 0.998 153 L CA -0.213 54.636 54.840 0.015 0.000 0.820 153 L CB 1.598 43.649 42.059 -0.013 0.000 1.270 153 L HN 0.950 nan 8.230 nan 0.000 0.415 154 A N 1.824 124.675 122.820 0.052 0.000 2.498 154 A HA 0.729 5.016 4.320 -0.054 0.000 0.298 154 A C 0.174 177.794 177.584 0.060 0.000 1.075 154 A CA 0.011 52.087 52.037 0.066 0.000 0.714 154 A CB 1.732 20.802 19.000 0.116 0.000 1.299 154 A HN 0.730 nan 8.150 nan 0.000 0.407 155 T N -2.868 111.720 114.554 0.057 0.000 3.111 155 T HA 0.645 4.963 4.350 -0.054 0.000 0.284 155 T C 0.528 175.261 174.700 0.056 0.000 0.983 155 T CA 1.822 63.952 62.100 0.050 0.000 0.900 155 T CB -0.020 68.870 68.868 0.036 0.000 1.132 155 T HN 2.242 nan 8.240 nan 0.000 0.531 156 E N 0.320 120.562 120.200 0.070 0.000 0.589 156 E HA 0.203 4.521 4.350 -0.054 0.000 0.140 156 E C 1.169 177.812 176.600 0.072 0.000 2.537 156 E CA 0.927 57.370 56.400 0.072 0.000 1.522 156 E CB -1.560 nan 29.700 nan 0.000 0.340 156 E HN 0.482 nan 8.360 nan 0.000 0.903 157 E N -0.144 120.089 120.200 0.054 0.000 2.152 157 E HA 0.436 4.753 4.350 -0.054 0.000 0.192 157 E C 1.430 178.049 176.600 0.032 0.000 0.983 157 E CA 1.426 57.851 56.400 0.042 0.000 0.818 157 E CB -0.080 29.641 29.700 0.036 0.000 0.758 157 E HN 1.209 nan 8.360 nan 0.000 0.467 158 L N 2.397 123.647 121.223 0.045 0.000 2.407 158 L HA 0.297 4.604 4.340 -0.054 0.000 0.282 158 L C -0.265 176.630 176.870 0.042 0.000 1.110 158 L CA -0.138 54.735 54.840 0.054 0.000 0.863 158 L CB 0.379 42.483 42.059 0.075 0.000 1.207 158 L HN 0.189 nan 8.230 nan 0.000 0.454 159 R N 4.226 124.732 120.500 0.011 0.000 2.480 159 R HA 0.721 5.028 4.340 -0.054 0.000 0.306 159 R C -1.390 174.903 176.300 -0.011 0.000 0.958 159 R CA -0.927 55.163 56.100 -0.018 0.000 0.861 159 R CB 2.061 32.290 30.300 -0.119 0.000 1.171 159 R HN 0.344 nan 8.270 nan 0.000 0.445 160 V N 1.905 121.823 119.914 0.008 0.000 2.487 160 V HA 0.666 4.754 4.120 -0.054 0.000 0.298 160 V C -0.156 175.925 176.094 -0.021 0.000 1.028 160 V CA -0.808 61.500 62.300 0.014 0.000 0.860 160 V CB 1.663 33.526 31.823 0.066 0.000 0.991 160 V HN 0.952 nan 8.190 nan 0.000 0.427 161 A N 5.331 128.129 122.820 -0.037 0.000 2.311 161 A HA 0.971 5.259 4.320 -0.054 0.000 0.334 161 A C -0.944 176.612 177.584 -0.047 0.000 1.139 161 A CA -0.689 51.324 52.037 -0.041 0.000 0.830 161 A CB 1.173 20.147 19.000 -0.042 0.000 1.234 161 A HN 0.787 nan 8.150 nan 0.000 0.483 162 L N 1.096 122.291 121.223 -0.046 0.000 2.356 162 L HA 0.501 4.808 4.340 -0.054 0.000 0.277 162 L C 1.181 178.038 176.870 -0.021 0.000 0.996 162 L CA -0.651 54.162 54.840 -0.045 0.000 0.822 162 L CB 1.907 43.929 42.059 -0.063 0.000 1.256 162 L HN 0.892 nan 8.230 nan 0.000 0.413 163 A N 1.943 124.758 122.820 -0.007 0.000 2.014 163 A HA 0.043 4.331 4.320 -0.054 0.000 0.218 163 A C 0.922 178.517 177.584 0.018 0.000 1.163 163 A CA 1.466 53.506 52.037 0.006 0.000 0.652 163 A CB -0.285 18.722 19.000 0.013 0.000 0.808 163 A HN 0.739 nan 8.150 nan 0.000 0.449 164 T N -4.212 110.363 114.554 0.035 0.000 2.916 164 T HA 0.548 4.866 4.350 -0.054 0.000 0.305 164 T C 0.134 174.850 174.700 0.028 0.000 1.119 164 T CA 0.034 62.155 62.100 0.036 0.000 1.008 164 T CB 1.734 70.642 68.868 0.066 0.000 1.129 164 T HN 0.339 nan 8.240 nan 0.000 0.480 165 T N -0.858 113.683 114.554 -0.021 0.000 2.281 165 T HA 0.266 4.584 4.350 -0.054 0.000 0.180 165 T C 0.516 175.154 174.700 -0.104 0.000 0.683 165 T CA -0.301 61.728 62.100 -0.118 0.000 1.735 165 T CB -0.748 67.954 68.868 -0.278 0.000 3.036 165 T HN 0.764 nan 8.240 nan 0.000 0.399 166 H N 1.398 120.506 119.070 0.063 0.000 2.966 166 H HA 0.498 4.976 4.556 -0.130 0.000 0.217 166 H C -0.498 174.812 175.328 -0.031 0.000 1.906 166 H CA -0.497 55.536 56.048 -0.025 0.000 1.351 166 H CB -1.063 28.668 29.762 -0.052 0.000 1.722 166 H HN 0.153 nan 8.280 nan 0.000 0.562 167 L N 1.346 122.606 121.223 0.062 0.000 2.344 167 L HA 0.414 4.722 4.340 -0.054 0.000 0.272 167 L C -1.889 174.985 176.870 0.006 0.000 1.035 167 L CA -2.445 52.411 54.840 0.027 0.000 0.807 167 L CB 1.029 43.097 42.059 0.015 0.000 1.237 167 L HN 0.206 nan 8.230 nan 0.000 0.442 168 P HA 0.031 nan 4.420 nan 0.000 0.269 168 P C 0.492 177.766 177.300 -0.043 0.000 1.209 168 P CA -0.441 62.644 63.100 -0.025 0.000 0.776 168 P CB 0.708 32.393 31.700 -0.026 0.000 0.876 169 L N 4.030 125.220 121.223 -0.056 0.000 2.051 169 L HA -0.241 4.067 4.340 -0.054 0.000 0.214 169 L C 2.290 179.091 176.870 -0.116 0.000 1.076 169 L CA 1.908 56.685 54.840 -0.106 0.000 0.758 169 L CB -0.688 41.310 42.059 -0.102 0.000 0.890 169 L HN 0.385 nan 8.230 nan 0.000 0.433 170 R N -1.457 118.997 120.500 -0.078 0.000 2.241 170 R HA -0.126 4.182 4.340 -0.054 0.000 0.224 170 R C 0.904 177.168 176.300 -0.060 0.000 1.101 170 R CA 1.556 57.615 56.100 -0.068 0.000 0.995 170 R CB -0.740 29.532 30.300 -0.047 0.000 0.870 170 R HN 0.382 nan 8.270 nan 0.000 0.463 171 D N 0.720 121.087 120.400 -0.054 0.000 2.367 171 D HA 0.122 4.730 4.640 -0.054 0.000 0.207 171 D C 1.853 178.128 176.300 -0.042 0.000 1.034 171 D CA 0.211 54.187 54.000 -0.039 0.000 0.861 171 D CB 0.109 40.894 40.800 -0.025 0.000 0.943 171 D HN 0.267 nan 8.370 nan 0.000 0.515 172 I N 1.577 122.106 120.570 -0.068 0.000 2.127 172 I HA -0.298 3.840 4.170 -0.054 0.000 0.241 172 I C 2.571 178.660 176.117 -0.046 0.000 1.075 172 I CA 1.254 62.515 61.300 -0.064 0.000 1.334 172 I CB -0.338 37.570 38.000 -0.155 0.000 1.040 172 I HN -0.063 nan 8.210 nan 0.000 0.405 173 A N 0.858 123.638 122.820 -0.066 0.000 1.884 173 A HA -0.291 3.997 4.320 -0.054 0.000 0.219 173 A C 1.935 179.506 177.584 -0.021 0.000 1.197 173 A CA 2.459 54.471 52.037 -0.041 0.000 0.637 173 A CB -0.835 18.136 19.000 -0.048 0.000 0.827 173 A HN 0.436 nan 8.150 nan 0.000 0.450 174 D N -0.247 120.140 120.400 -0.022 0.000 2.310 174 D HA 0.058 4.666 4.640 -0.054 0.000 0.212 174 D C 1.918 178.214 176.300 -0.007 0.000 0.965 174 D CA 1.132 55.124 54.000 -0.013 0.000 0.879 174 D CB -0.243 40.548 40.800 -0.014 0.000 0.921 174 D HN 0.493 nan 8.370 nan 0.000 0.510 175 A N 0.637 123.454 122.820 -0.006 0.000 2.067 175 A HA -0.008 4.279 4.320 -0.054 0.000 0.217 175 A C 1.196 178.786 177.584 0.009 0.000 1.156 175 A CA 0.080 52.118 52.037 0.002 0.000 0.683 175 A CB -0.039 18.964 19.000 0.004 0.000 0.808 175 A HN 0.070 nan 8.150 nan 0.000 0.455 176 I N 3.192 123.769 120.570 0.010 0.000 2.455 176 I HA 0.067 4.205 4.170 -0.054 0.000 0.303 176 I C 0.557 176.681 176.117 0.012 0.000 1.180 176 I CA 0.594 61.903 61.300 0.015 0.000 1.469 176 I CB -1.594 36.417 38.000 0.019 0.000 1.480 176 I HN 0.303 nan 8.210 nan 0.000 0.669 177 T N 3.733 118.296 114.554 0.015 0.000 2.940 177 T HA 0.485 4.802 4.350 -0.054 0.000 0.288 177 T C -1.629 173.091 174.700 0.034 0.000 1.033 177 T CA -1.834 60.278 62.100 0.020 0.000 1.033 177 T CB 2.253 71.133 68.868 0.020 0.000 1.079 177 T HN 0.185 nan 8.240 nan 0.000 0.496 178 P HA -0.068 nan 4.420 nan 0.000 0.218 178 P C 1.572 178.973 177.300 0.168 0.000 1.149 178 P CA 1.244 64.402 63.100 0.097 0.000 0.817 178 P CB -0.333 31.434 31.700 0.113 0.000 0.785 179 A N 0.117 122.999 122.820 0.103 0.000 1.877 179 A HA -0.174 4.114 4.320 -0.054 0.000 0.216 179 A C 2.260 179.896 177.584 0.086 0.000 1.186 179 A CA 1.615 53.703 52.037 0.085 0.000 0.620 179 A CB -1.641 17.378 19.000 0.032 0.000 0.822 179 A HN 0.183 nan 8.150 nan 0.000 0.443 180 L N -0.263 120.993 121.223 0.054 0.000 2.017 180 L HA -0.092 4.216 4.340 -0.054 0.000 0.208 180 L C 2.309 179.201 176.870 0.036 0.000 1.073 180 L CA 1.629 56.491 54.840 0.038 0.000 0.745 180 L CB -0.404 41.669 42.059 0.023 0.000 0.894 180 L HN 0.404 nan 8.230 nan 0.000 0.432 181 L N -1.331 119.905 121.223 0.022 0.000 2.083 181 L HA -0.241 4.066 4.340 -0.054 0.000 0.209 181 L C 2.675 179.519 176.870 -0.042 0.000 1.083 181 L CA 1.116 55.939 54.840 -0.027 0.000 0.752 181 L CB -0.911 41.104 42.059 -0.073 0.000 0.899 181 L HN 0.430 nan 8.230 nan 0.000 0.433 182 H N 0.395 119.459 119.070 -0.011 0.000 2.293 182 H HA -0.150 4.374 4.556 -0.054 0.000 0.300 182 H C 2.190 177.512 175.328 -0.010 0.000 1.082 182 H CA 1.855 57.895 56.048 -0.014 0.000 1.308 182 H CB 0.059 29.812 29.762 -0.016 0.000 1.375 182 H HN 0.466 nan 8.280 nan 0.000 0.495 183 E N 0.142 120.417 120.200 0.124 0.000 2.023 183 E HA -0.124 4.194 4.350 -0.054 0.000 0.196 183 E C 2.488 179.114 176.600 0.043 0.000 1.003 183 E CA 1.260 57.697 56.400 0.062 0.000 0.809 183 E CB -0.201 29.521 29.700 0.037 0.000 0.755 183 E HN 0.106 nan 8.360 nan 0.000 0.449 184 V N 1.894 121.826 119.914 0.031 0.000 2.252 184 V HA -0.290 3.797 4.120 -0.054 0.000 0.249 184 V C 2.370 178.477 176.094 0.023 0.000 1.056 184 V CA 1.865 64.177 62.300 0.019 0.000 1.022 184 V CB -0.495 31.332 31.823 0.006 0.000 0.641 184 V HN 0.265 nan 8.190 nan 0.000 0.445 185 I N 0.086 120.662 120.570 0.010 0.000 2.315 185 I HA -0.203 3.935 4.170 -0.054 0.000 0.248 185 I C 2.644 178.798 176.117 0.062 0.000 1.117 185 I CA 1.249 62.556 61.300 0.013 0.000 1.404 185 I CB -0.611 37.365 38.000 -0.040 0.000 1.071 185 I HN 0.298 nan 8.210 nan 0.000 0.419 186 A N 1.346 124.204 122.820 0.064 0.000 1.883 186 A HA -0.194 4.094 4.320 -0.054 0.000 0.217 186 A C 2.293 179.958 177.584 0.134 0.000 1.186 186 A CA 1.631 53.724 52.037 0.093 0.000 0.624 186 A CB -0.815 18.228 19.000 0.071 0.000 0.822 186 A HN 0.373 nan 8.150 nan 0.000 0.444 187 I N -0.943 119.683 120.570 0.093 0.000 2.252 187 I HA -0.209 3.928 4.170 -0.054 0.000 0.245 187 I C 2.433 178.630 176.117 0.133 0.000 1.102 187 I CA 1.134 62.499 61.300 0.109 0.000 1.385 187 I CB -0.317 37.718 38.000 0.059 0.000 1.064 187 I HN 0.389 nan 8.210 nan 0.000 0.414 188 L N 0.484 121.760 121.223 0.089 0.000 2.012 188 L HA -0.294 4.014 4.340 -0.054 0.000 0.210 188 L C 2.665 179.571 176.870 0.060 0.000 1.073 188 L CA 2.051 56.922 54.840 0.051 0.000 0.748 188 L CB -1.069 41.000 42.059 0.017 0.000 0.891 188 L HN 0.305 nan 8.230 nan 0.000 0.431 189 H N -1.808 117.277 119.070 0.026 0.000 2.353 189 H HA -0.222 4.301 4.556 -0.055 0.000 0.300 189 H C 2.237 177.603 175.328 0.062 0.000 1.090 189 H CA 2.030 58.094 56.048 0.026 0.000 1.327 189 H CB 0.041 29.821 29.762 0.029 0.000 1.383 189 H HN 0.628 nan 8.280 nan 0.000 0.508 190 H N 0.578 119.706 119.070 0.096 0.000 2.267 190 H HA -0.126 4.397 4.556 -0.055 0.000 0.297 190 H C 1.727 177.066 175.328 0.018 0.000 1.080 190 H CA 2.412 58.496 56.048 0.059 0.000 1.278 190 H CB -0.249 29.555 29.762 0.071 0.000 1.365 190 H HN 0.308 nan 8.280 nan 0.000 0.489 191 D N -0.188 120.236 120.400 0.039 0.000 2.178 191 D HA -0.108 4.499 4.640 -0.054 0.000 0.201 191 D C 2.349 178.722 176.300 0.123 0.000 0.980 191 D CA 0.788 54.813 54.000 0.043 0.000 0.842 191 D CB -0.228 40.670 40.800 0.164 0.000 0.948 191 D HN 0.387 nan 8.370 nan 0.000 0.472 192 L N -0.093 121.138 121.223 0.014 0.000 2.191 192 L HA -0.120 4.188 4.340 -0.054 0.000 0.212 192 L C 2.441 179.308 176.870 -0.006 0.000 1.103 192 L CA 0.895 55.711 54.840 -0.040 0.000 0.769 192 L CB -0.100 41.815 42.059 -0.240 0.000 0.908 192 L HN -0.017 nan 8.230 nan 0.000 0.438 193 R N -0.381 120.042 120.500 -0.129 0.000 2.057 193 R HA -0.114 4.193 4.340 -0.054 0.000 0.224 193 R C 2.489 178.725 176.300 -0.106 0.000 1.136 193 R CA 1.704 57.721 56.100 -0.138 0.000 0.968 193 R CB -0.231 29.945 30.300 -0.207 0.000 0.863 193 R HN 0.382 nan 8.270 nan 0.000 0.433 194 T N -0.739 113.698 114.554 -0.196 0.000 2.668 194 T HA -0.042 4.276 4.350 -0.054 0.000 0.262 194 T C 1.746 176.397 174.700 -0.083 0.000 1.045 194 T CA 1.166 63.163 62.100 -0.172 0.000 1.152 194 T CB -0.176 68.509 68.868 -0.305 0.000 0.864 194 T HN 0.228 nan 8.240 nan 0.000 0.419 195 K N 0.053 120.423 120.400 -0.050 0.000 2.186 195 K HA 0.197 4.485 4.320 -0.054 0.000 0.202 195 K C 1.534 178.016 176.600 -0.197 0.000 1.052 195 K CA 0.807 57.026 56.287 -0.113 0.000 0.965 195 K CB -0.072 32.343 32.500 -0.143 0.000 0.746 195 K HN 0.348 nan 8.250 nan 0.000 0.457 196 F N 0.225 120.136 119.950 -0.064 0.000 2.727 196 F HA 0.228 4.722 4.527 -0.055 0.000 0.302 196 F C 1.172 176.943 175.800 -0.049 0.000 1.097 196 F CA 0.069 58.040 58.000 -0.048 0.000 1.330 196 F CB 0.534 39.505 39.000 -0.049 0.000 1.084 196 F HN 0.103 nan 8.300 nan 0.000 0.578 197 G N 1.797 110.645 108.800 0.080 0.000 2.283 197 G HA2 -0.323 3.604 3.960 -0.054 0.000 0.280 197 G HA3 -0.323 3.604 3.960 -0.054 0.000 0.280 197 G C 0.085 175.003 174.900 0.030 0.000 1.029 197 G CA 0.036 45.155 45.100 0.032 0.000 0.840 197 G HN 0.384 nan 8.290 nan 0.000 0.505 198 I N 0.418 121.001 120.570 0.022 0.000 2.306 198 I HA 0.451 4.588 4.170 -0.054 0.000 0.288 198 I C 1.659 177.748 176.117 -0.047 0.000 1.036 198 I CA -0.290 61.002 61.300 -0.012 0.000 1.221 198 I CB 1.093 39.074 38.000 -0.032 0.000 1.385 198 I HN 0.139 nan 8.210 nan 0.000 0.472 199 A N 5.577 128.381 122.820 -0.026 0.000 1.859 199 A HA -0.142 4.146 4.320 -0.054 0.000 0.217 199 A C 1.077 178.648 177.584 -0.023 0.000 1.198 199 A CA 1.520 53.544 52.037 -0.021 0.000 0.629 199 A CB -0.184 18.815 19.000 -0.002 0.000 0.830 199 A HN 0.755 nan 8.150 nan 0.000 0.446 200 E N 0.421 120.614 120.200 -0.012 0.000 2.683 200 E HA 0.249 4.567 4.350 -0.054 0.000 0.224 200 E C -2.710 173.890 176.600 -0.001 0.000 1.046 200 E CA -2.186 54.225 56.400 0.018 0.000 0.811 200 E CB 1.100 30.822 29.700 0.037 0.000 1.296 200 E HN 0.417 nan 8.360 nan 0.000 0.421 201 P HA 0.010 nan 4.420 nan 0.000 0.266 201 P C -0.617 176.690 177.300 0.011 0.000 1.195 201 P CA 0.035 63.083 63.100 -0.087 0.000 0.768 201 P CB 0.785 32.333 31.700 -0.254 0.000 0.838 202 R N 2.806 123.299 120.500 -0.012 0.000 2.360 202 R HA 0.565 4.872 4.340 -0.054 0.000 0.318 202 R C -0.171 176.118 176.300 -0.018 0.000 0.950 202 R CA -0.604 55.498 56.100 0.004 0.000 0.837 202 R CB 1.037 31.335 30.300 -0.003 0.000 1.165 202 R HN 0.477 nan 8.270 nan 0.000 0.458 203 I N 3.871 124.437 120.570 -0.006 0.000 2.377 203 I HA 0.281 4.418 4.170 -0.054 0.000 0.293 203 I C -0.280 175.804 176.117 -0.056 0.000 0.987 203 I CA -0.742 60.537 61.300 -0.035 0.000 1.185 203 I CB 1.603 39.593 38.000 -0.017 0.000 1.341 203 I HN 0.380 nan 8.210 nan 0.000 0.455 204 L N 7.276 128.447 121.223 -0.086 0.000 2.257 204 L HA 0.476 4.784 4.340 -0.054 0.000 0.290 204 L C -0.737 176.041 176.870 -0.154 0.000 1.044 204 L CA -0.644 54.120 54.840 -0.126 0.000 0.810 204 L CB 1.329 43.295 42.059 -0.155 0.000 1.193 204 L HN 0.326 nan 8.230 nan 0.000 0.425 205 V N 3.342 123.166 119.914 -0.150 0.000 2.435 205 V HA 0.298 4.385 4.120 -0.054 0.000 0.290 205 V C 0.150 176.144 176.094 -0.167 0.000 1.030 205 V CA -0.790 61.425 62.300 -0.141 0.000 0.881 205 V CB 1.496 33.257 31.823 -0.104 0.000 0.983 205 V HN 0.787 nan 8.190 nan 0.000 0.445 206 C N 3.784 122.988 119.300 -0.159 0.000 2.534 206 C HA 0.692 5.119 4.460 -0.054 0.000 0.385 206 C C 1.339 176.278 174.990 -0.086 0.000 1.264 206 C CA -0.119 58.809 59.018 -0.149 0.000 2.342 206 C CB 0.623 28.277 27.740 -0.144 0.000 2.564 206 C HN 1.096 nan 8.230 nan 0.000 0.603 207 G N 0.476 109.240 108.800 -0.060 0.000 2.588 207 G HA2 0.415 4.343 3.960 -0.054 0.000 0.281 207 G HA3 0.415 4.343 3.960 -0.054 0.000 0.281 207 G C 0.495 175.413 174.900 0.031 0.000 1.236 207 G CA -0.381 44.708 45.100 -0.018 0.000 0.969 207 G HN 0.707 nan 8.290 nan 0.000 0.504 208 L N -0.659 120.599 121.223 0.059 0.000 2.145 208 L HA 0.260 4.568 4.340 -0.054 0.000 0.201 208 L C 1.007 177.965 176.870 0.148 0.000 1.075 208 L CA 0.682 55.599 54.840 0.128 0.000 0.773 208 L CB -0.519 41.587 42.059 0.079 0.000 0.936 208 L HN 0.394 nan 8.230 nan 0.000 0.451 209 N N 0.964 119.709 118.700 0.074 0.000 2.476 209 N HA 0.300 5.008 4.740 -0.054 0.000 0.275 209 N C -2.535 172.998 175.510 0.039 0.000 1.190 209 N CA -1.485 51.594 53.050 0.049 0.000 0.977 209 N CB 0.071 38.569 38.487 0.017 0.000 1.200 209 N HN 0.087 nan 8.380 nan 0.000 0.515 210 P HA 0.035 nan 4.420 nan 0.000 0.269 210 P C -0.599 176.685 177.300 -0.027 0.000 1.209 210 P CA 0.582 63.634 63.100 -0.080 0.000 0.776 210 P CB 0.248 31.809 31.700 -0.232 0.000 0.876 211 H N 1.207 120.283 119.070 0.011 0.000 2.958 211 H HA -0.196 4.329 4.556 -0.052 0.000 0.274 211 H C 0.792 176.114 175.328 -0.010 0.000 1.184 211 H CA -0.016 56.031 56.048 -0.001 0.000 1.143 211 H CB -2.064 27.701 29.762 0.004 0.000 1.297 211 H HN 0.701 nan 8.280 nan 0.000 0.356 212 A N -0.911 121.965 122.820 0.094 0.000 2.799 212 A HA -0.140 4.147 4.320 -0.054 0.000 0.287 212 A C 1.968 179.576 177.584 0.041 0.000 1.484 212 A CA 1.974 54.035 52.037 0.038 0.000 0.813 212 A CB -1.930 17.071 19.000 0.002 0.000 1.009 212 A HN 2.044 nan 8.150 nan 0.000 0.545 213 G N -3.225 105.608 108.800 0.054 0.000 2.176 213 G HA2 0.364 4.291 3.960 -0.054 0.000 0.253 213 G HA3 0.364 4.291 3.960 -0.054 0.000 0.253 213 G C 0.711 175.644 174.900 0.054 0.000 0.979 213 G CA 1.429 46.553 45.100 0.040 0.000 0.641 213 G HN 2.662 nan 8.290 nan 0.000 0.530 214 E N -0.564 119.689 120.200 0.089 0.000 1.867 214 E HA 0.294 4.611 4.350 -0.054 0.000 0.164 214 E C 2.124 178.751 176.600 0.045 0.000 1.355 214 E CA 1.663 58.113 56.400 0.084 0.000 0.575 214 E CB -1.847 27.944 29.700 0.152 0.000 1.037 214 E HN 2.780 nan 8.360 nan 0.000 0.286 215 G N -0.596 108.220 108.800 0.027 0.000 3.377 215 G HA2 -0.003 3.925 3.960 -0.054 0.000 0.304 215 G HA3 -0.003 3.925 3.960 -0.054 0.000 0.304 215 G C 1.578 176.487 174.900 0.015 0.000 1.366 215 G CA 1.548 46.657 45.100 0.016 0.000 1.020 215 G HN 2.036 nan 8.290 nan 0.000 0.621 216 G N -1.654 107.155 108.800 0.016 0.000 3.738 216 G HA2 0.536 4.464 3.960 -0.054 0.000 0.241 216 G HA3 0.536 4.464 3.960 -0.054 0.000 0.241 216 G C 1.038 175.946 174.900 0.013 0.000 1.068 216 G CA 1.793 46.900 45.100 0.012 0.000 0.899 216 G HN 1.817 nan 8.290 nan 0.000 0.519 217 H N 0.229 119.311 119.070 0.020 0.000 2.421 217 H HA 0.351 4.875 4.556 -0.054 0.000 0.298 217 H C 1.656 176.992 175.328 0.015 0.000 1.087 217 H CA 1.367 57.427 56.048 0.020 0.000 1.330 217 H CB -0.172 nan 29.762 nan 0.000 1.388 217 H HN 0.367 nan 8.280 nan 0.000 0.526 218 M N 0.405 120.015 119.600 0.017 0.000 2.944 218 M HA 0.466 4.914 4.480 -0.054 0.000 0.235 218 M C 0.249 176.550 176.300 0.001 0.000 1.188 218 M CA 0.254 55.556 55.300 0.003 0.000 0.688 218 M CB 1.211 33.807 32.600 -0.006 0.000 1.406 218 M HN 0.787 nan 8.290 nan 0.000 0.479 219 G N 0.273 109.073 108.800 0.000 0.000 2.770 219 G HA2 -0.140 3.788 3.960 -0.054 0.000 0.686 219 G HA3 -0.140 3.788 3.960 -0.054 0.000 0.686 219 G C 0.021 174.923 174.900 0.003 0.000 1.180 219 G CA -0.206 44.893 45.100 -0.001 0.000 0.767 219 G HN 0.479 nan 8.290 nan 0.000 0.646 220 T N -1.891 112.664 114.554 0.000 0.000 3.023 220 T HA 0.271 4.588 4.350 -0.054 0.000 0.253 220 T C 1.554 176.254 174.700 0.000 0.000 1.038 220 T CA 1.226 63.326 62.100 0.001 0.000 0.962 220 T CB 0.344 69.212 68.868 -0.001 0.000 1.018 220 T HN 0.509 nan 8.240 nan 0.000 0.521 221 E N 1.887 122.088 120.200 0.001 0.000 2.171 221 E HA -0.129 4.189 4.350 -0.054 0.000 0.197 221 E C 1.981 178.581 176.600 -0.000 0.000 0.997 221 E CA 1.433 57.834 56.400 0.001 0.000 0.810 221 E CB -0.238 29.464 29.700 0.004 0.000 0.738 221 E HN 0.583 nan 8.360 nan 0.000 0.467 222 E N 0.180 120.381 120.200 0.001 0.000 2.031 222 E HA -0.106 4.212 4.350 -0.054 0.000 0.193 222 E C 1.982 178.577 176.600 -0.008 0.000 0.994 222 E CA 0.948 57.345 56.400 -0.005 0.000 0.800 222 E CB -0.131 29.567 29.700 -0.003 0.000 0.752 222 E HN 0.284 nan 8.360 nan 0.000 0.447 223 I N 0.925 121.492 120.570 -0.004 0.000 2.439 223 I HA -0.201 3.937 4.170 -0.054 0.000 0.251 223 I C 1.388 177.503 176.117 -0.004 0.000 1.139 223 I CA 0.869 62.166 61.300 -0.005 0.000 1.438 223 I CB -0.137 37.862 38.000 -0.002 0.000 1.085 223 I HN 0.051 nan 8.210 nan 0.000 0.427 224 D N 0.013 120.412 120.400 -0.003 0.000 2.137 224 D HA -0.117 4.490 4.640 -0.054 0.000 0.202 224 D C 2.183 178.482 176.300 -0.001 0.000 0.970 224 D CA 2.179 56.178 54.000 -0.001 0.000 0.837 224 D CB 0.072 40.872 40.800 -0.000 0.000 0.981 224 D HN 0.379 nan 8.370 nan 0.000 0.475 225 T N -2.381 112.171 114.554 -0.003 0.000 3.105 225 T HA 0.163 4.481 4.350 -0.054 0.000 0.257 225 T C 2.125 176.815 174.700 -0.016 0.000 0.949 225 T CA -0.187 61.911 62.100 -0.004 0.000 0.959 225 T CB -0.335 68.535 68.868 0.002 0.000 1.205 225 T HN -0.042 nan 8.240 nan 0.000 0.496 226 I N 1.502 122.061 120.570 -0.020 0.000 2.090 226 I HA -0.047 4.090 4.170 -0.054 0.000 0.236 226 I C 2.484 178.575 176.117 -0.044 0.000 1.064 226 I CA 1.689 62.968 61.300 -0.035 0.000 1.324 226 I CB -0.445 37.538 38.000 -0.029 0.000 1.044 226 I HN 0.202 nan 8.210 nan 0.000 0.399 227 I N 0.671 121.221 120.570 -0.034 0.000 2.151 227 I HA -0.235 3.903 4.170 -0.054 0.000 0.243 227 I C -0.374 175.722 176.117 -0.034 0.000 1.080 227 I CA 1.901 63.181 61.300 -0.034 0.000 1.339 227 I CB -1.701 36.284 38.000 -0.024 0.000 1.039 227 I HN 0.166 nan 8.210 nan 0.000 0.409 228 P HA -0.150 nan 4.420 nan 0.000 0.214 228 P C 1.987 179.270 177.300 -0.028 0.000 1.163 228 P CA 1.362 64.453 63.100 -0.016 0.000 0.889 228 P CB -0.011 31.687 31.700 -0.003 0.000 0.790 229 V N -0.455 119.429 119.914 -0.050 0.000 2.324 229 V HA -0.253 3.835 4.120 -0.054 0.000 0.250 229 V C 2.474 178.472 176.094 -0.160 0.000 1.060 229 V CA 1.711 63.937 62.300 -0.124 0.000 1.042 229 V CB -1.343 30.364 31.823 -0.195 0.000 0.650 229 V HN 0.096 nan 8.190 nan 0.000 0.450 230 L N -0.132 121.020 121.223 -0.118 0.000 2.079 230 L HA -0.226 4.081 4.340 -0.054 0.000 0.210 230 L C 2.203 179.027 176.870 -0.076 0.000 1.081 230 L CA 2.116 56.893 54.840 -0.104 0.000 0.752 230 L CB -0.762 41.249 42.059 -0.080 0.000 0.896 230 L HN 0.465 nan 8.230 nan 0.000 0.433 231 N N -0.748 117.920 118.700 -0.054 0.000 2.331 231 N HA -0.152 4.556 4.740 -0.054 0.000 0.180 231 N C 1.712 177.207 175.510 -0.025 0.000 1.019 231 N CA 0.373 53.402 53.050 -0.034 0.000 0.881 231 N CB 0.143 38.616 38.487 -0.023 0.000 0.972 231 N HN 0.327 nan 8.380 nan 0.000 0.435 232 E N 0.703 120.890 120.200 -0.022 0.000 2.072 232 E HA -0.093 4.225 4.350 -0.054 0.000 0.191 232 E C 1.744 178.348 176.600 0.006 0.000 0.985 232 E CA 0.705 57.115 56.400 0.017 0.000 0.801 232 E CB 0.142 29.890 29.700 0.081 0.000 0.750 232 E HN 0.338 nan 8.360 nan 0.000 0.452 233 L N 0.124 121.319 121.223 -0.047 0.000 2.109 233 L HA -0.101 4.207 4.340 -0.054 0.000 0.207 233 L C 2.572 179.402 176.870 -0.066 0.000 1.086 233 L CA 0.758 55.560 54.840 -0.064 0.000 0.760 233 L CB -0.294 41.690 42.059 -0.125 0.000 0.910 233 L HN 0.029 nan 8.230 nan 0.000 0.437 234 R N 0.227 120.692 120.500 -0.057 0.000 2.091 234 R HA -0.164 4.144 4.340 -0.054 0.000 0.238 234 R C 2.382 178.662 176.300 -0.033 0.000 1.136 234 R CA 1.431 57.504 56.100 -0.045 0.000 0.959 234 R CB -0.500 29.779 30.300 -0.035 0.000 0.856 234 R HN 0.353 nan 8.270 nan 0.000 0.437 235 A N 0.796 123.602 122.820 -0.024 0.000 2.019 235 A HA -0.181 4.106 4.320 -0.054 0.000 0.219 235 A C 1.822 179.396 177.584 -0.017 0.000 1.164 235 A CA 1.082 53.111 52.037 -0.014 0.000 0.644 235 A CB -0.247 18.750 19.000 -0.006 0.000 0.805 235 A HN 0.336 nan 8.150 nan 0.000 0.449 236 Q N -1.746 118.039 119.800 -0.025 0.000 2.482 236 Q HA 0.204 4.512 4.340 -0.054 0.000 0.209 236 Q C 1.147 177.119 176.000 -0.047 0.000 0.961 236 Q CA 0.446 56.230 55.803 -0.031 0.000 0.945 236 Q CB -0.044 28.673 28.738 -0.036 0.000 1.012 236 Q HN 0.881 nan 8.270 nan 0.000 0.515 237 G N 0.308 109.081 108.800 -0.044 0.000 2.176 237 G HA2 -0.279 3.648 3.960 -0.054 0.000 0.232 237 G HA3 -0.279 3.648 3.960 -0.054 0.000 0.232 237 G C 0.120 174.986 174.900 -0.057 0.000 0.986 237 G CA -0.184 44.894 45.100 -0.037 0.000 0.643 237 G HN 0.252 nan 8.290 nan 0.000 0.522 238 M N 1.379 120.911 119.600 -0.113 0.000 2.228 238 M HA 0.284 4.732 4.480 -0.054 0.000 0.351 238 M C 0.365 176.636 176.300 -0.049 0.000 1.233 238 M CA 0.266 55.475 55.300 -0.151 0.000 1.129 238 M CB 0.493 32.946 32.600 -0.245 0.000 1.604 238 M HN -0.032 nan 8.290 nan 0.000 0.457 239 K N 6.202 126.608 120.400 0.009 0.000 2.263 239 K HA 0.454 4.741 4.320 -0.054 0.000 0.282 239 K C -1.240 175.365 176.600 0.008 0.000 1.089 239 K CA -0.067 56.229 56.287 0.016 0.000 0.907 239 K CB 0.276 32.797 32.500 0.036 0.000 1.148 239 K HN 0.629 nan 8.250 nan 0.000 0.470 240 L N 2.483 123.697 121.223 -0.015 0.000 2.386 240 L HA 0.373 4.681 4.340 -0.054 0.000 0.271 240 L C -0.415 176.436 176.870 -0.032 0.000 0.993 240 L CA -0.998 53.825 54.840 -0.028 0.000 0.819 240 L CB 1.854 43.885 42.059 -0.047 0.000 1.294 240 L HN 0.465 nan 8.230 nan 0.000 0.414 241 N N 1.603 120.278 118.700 -0.043 0.000 2.442 241 N HA 0.806 5.514 4.740 -0.054 0.000 0.274 241 N C -0.426 175.029 175.510 -0.091 0.000 1.002 241 N CA 0.326 53.348 53.050 -0.045 0.000 0.910 241 N CB 1.991 40.469 38.487 -0.016 0.000 1.244 241 N HN 0.863 nan 8.380 nan 0.000 0.492 242 G N 2.637 111.383 108.800 -0.090 0.000 2.325 242 G HA2 0.027 3.955 3.960 -0.054 0.000 0.285 242 G HA3 0.027 3.955 3.960 -0.054 0.000 0.285 242 G C -3.093 171.758 174.900 -0.082 0.000 1.303 242 G CA -0.879 44.152 45.100 -0.116 0.000 0.970 242 G HN 0.494 nan 8.290 nan 0.000 0.490 243 P HA 0.564 nan 4.420 nan 0.000 0.275 243 P C -0.479 176.750 177.300 -0.117 0.000 1.227 243 P CA -0.040 63.002 63.100 -0.097 0.000 0.781 243 P CB 1.304 32.964 31.700 -0.066 0.000 0.906 244 L N 3.691 124.813 121.223 -0.167 0.000 2.301 244 L HA 0.514 4.822 4.340 -0.054 0.000 0.264 244 L C -2.381 174.400 176.870 -0.150 0.000 1.016 244 L CA -2.818 51.901 54.840 -0.203 0.000 0.821 244 L CB 2.279 44.106 42.059 -0.386 0.000 1.346 244 L HN 0.152 nan 8.230 nan 0.000 0.429 245 P HA 0.069 nan 4.420 nan 0.000 0.271 245 P C -0.160 177.110 177.300 -0.050 0.000 1.216 245 P CA -0.026 63.062 63.100 -0.020 0.000 0.771 245 P CB 1.082 32.809 31.700 0.046 0.000 0.864 246 A N 3.700 126.517 122.820 -0.004 0.000 2.019 246 A HA -0.165 4.123 4.320 -0.054 0.000 0.219 246 A C 1.415 179.089 177.584 0.151 0.000 1.164 246 A CA 1.771 53.827 52.037 0.031 0.000 0.644 246 A CB -0.922 18.116 19.000 0.065 0.000 0.805 246 A HN 0.626 nan 8.150 nan 0.000 0.449 247 D N -2.179 118.295 120.400 0.124 0.000 2.336 247 D HA 0.077 4.684 4.640 -0.054 0.000 0.228 247 D C 0.811 177.185 176.300 0.124 0.000 1.120 247 D CA 0.987 55.073 54.000 0.143 0.000 0.839 247 D CB -0.049 40.819 40.800 0.114 0.000 0.932 247 D HN 0.215 nan 8.370 nan 0.000 0.509 248 T N -0.267 114.336 114.554 0.082 0.000 3.105 248 T HA 0.103 4.420 4.350 -0.054 0.000 0.257 248 T C 1.557 176.283 174.700 0.043 0.000 0.949 248 T CA -0.184 61.961 62.100 0.075 0.000 0.959 248 T CB 0.241 69.129 68.868 0.033 0.000 1.205 248 T HN 0.089 nan 8.240 nan 0.000 0.496 249 L N 0.842 121.971 121.223 -0.157 0.000 2.043 249 L HA 0.036 4.344 4.340 -0.054 0.000 0.212 249 L C 0.268 177.005 176.870 -0.221 0.000 1.075 249 L CA 1.570 56.176 54.840 -0.390 0.000 0.752 249 L CB -0.266 41.456 42.059 -0.562 0.000 0.891 249 L HN 0.164 nan 8.230 nan 0.000 0.432 250 F N 1.463 121.433 119.950 0.033 0.000 2.662 250 F HA 0.239 4.732 4.527 -0.057 0.000 0.365 250 F C 0.425 176.280 175.800 0.091 0.000 1.222 250 F CA 0.205 58.237 58.000 0.053 0.000 1.315 250 F CB -0.488 38.524 39.000 0.020 0.000 1.711 250 F HN 0.249 nan 8.300 nan 0.000 0.651 251 Q N 0.604 120.555 119.800 0.251 0.000 2.456 251 Q HA 0.280 4.588 4.340 -0.054 0.000 0.283 251 Q C -1.940 174.126 176.000 0.110 0.000 1.084 251 Q CA -2.020 53.892 55.803 0.181 0.000 0.801 251 Q CB 2.300 31.144 28.738 0.176 0.000 1.434 251 Q HN -0.051 nan 8.270 nan 0.000 0.419 252 P HA -0.237 nan 4.420 nan 0.000 0.216 252 P C 0.581 177.842 177.300 -0.065 0.000 1.150 252 P CA 1.530 64.631 63.100 0.002 0.000 0.837 252 P CB 0.150 31.846 31.700 -0.006 0.000 0.786 253 K N -2.180 118.111 120.400 -0.180 0.000 2.360 253 K HA -0.136 4.152 4.320 -0.054 0.000 0.201 253 K C 1.053 177.408 176.600 -0.407 0.000 1.046 253 K CA 1.451 57.536 56.287 -0.337 0.000 0.945 253 K CB -0.632 31.567 32.500 -0.501 0.000 0.750 253 K HN 0.200 nan 8.250 nan 0.000 0.464 254 Y N 0.661 120.945 120.300 -0.027 0.000 2.506 254 Y HA 0.227 4.745 4.550 -0.052 0.000 0.287 254 Y C 2.038 177.908 175.900 -0.049 0.000 1.147 254 Y CA -0.239 57.832 58.100 -0.049 0.000 1.241 254 Y CB -0.134 38.280 38.460 -0.078 0.000 1.279 254 Y HN -0.181 nan 8.280 nan 0.000 0.527 255 L N 0.086 121.382 121.223 0.122 0.000 2.083 255 L HA -0.201 4.106 4.340 -0.054 0.000 0.209 255 L C 1.386 178.278 176.870 0.037 0.000 1.083 255 L CA 1.497 56.377 54.840 0.065 0.000 0.752 255 L CB -0.456 41.656 42.059 0.087 0.000 0.899 255 L HN 0.149 nan 8.230 nan 0.000 0.433 256 D N 0.030 120.444 120.400 0.024 0.000 2.309 256 D HA -0.129 4.479 4.640 -0.054 0.000 0.212 256 D C 1.247 177.550 176.300 0.004 0.000 0.968 256 D CA 0.916 54.921 54.000 0.008 0.000 0.882 256 D CB -0.116 40.680 40.800 -0.006 0.000 0.918 256 D HN 0.333 nan 8.370 nan 0.000 0.503 257 N N -0.405 118.300 118.700 0.008 0.000 2.235 257 N HA 0.259 4.967 4.740 -0.054 0.000 0.231 257 N C -0.491 175.024 175.510 0.008 0.000 1.177 257 N CA -0.020 53.034 53.050 0.006 0.000 0.874 257 N CB 1.505 39.996 38.487 0.006 0.000 1.097 257 N HN -0.023 nan 8.380 nan 0.000 0.518 258 A N 0.093 122.916 122.820 0.004 0.000 2.365 258 A HA 0.451 4.739 4.320 -0.054 0.000 0.318 258 A C 0.122 177.688 177.584 -0.031 0.000 1.091 258 A CA -0.568 51.461 52.037 -0.013 0.000 0.763 258 A CB 1.542 20.532 19.000 -0.018 0.000 1.248 258 A HN -0.063 nan 8.150 nan 0.000 0.442 259 D N 0.543 120.910 120.400 -0.055 0.000 2.346 259 D HA 0.369 4.977 4.640 -0.054 0.000 0.206 259 D C 0.549 176.770 176.300 -0.132 0.000 1.001 259 D CA 1.537 55.484 54.000 -0.088 0.000 0.871 259 D CB 0.738 41.474 40.800 -0.108 0.000 0.943 259 D HN 0.783 nan 8.370 nan 0.000 0.518 260 A N -0.024 122.728 122.820 -0.113 0.000 2.597 260 A HA 0.502 4.789 4.320 -0.054 0.000 0.292 260 A C -1.488 176.037 177.584 -0.098 0.000 1.057 260 A CA -0.582 51.381 52.037 -0.123 0.000 0.674 260 A CB 1.295 20.185 19.000 -0.184 0.000 1.278 260 A HN -0.109 nan 8.150 nan 0.000 0.416 261 V N 1.005 120.866 119.914 -0.088 0.000 2.555 261 V HA 0.636 4.724 4.120 -0.054 0.000 0.302 261 V C -0.895 175.144 176.094 -0.092 0.000 1.038 261 V CA -0.533 61.698 62.300 -0.115 0.000 0.887 261 V CB 1.562 33.298 31.823 -0.144 0.000 0.991 261 V HN 0.909 nan 8.190 nan 0.000 0.434 262 L N 4.753 125.912 121.223 -0.107 0.000 2.294 262 L HA 0.849 5.157 4.340 -0.054 0.000 0.283 262 L C 0.258 177.072 176.870 -0.093 0.000 1.015 262 L CA -0.154 54.636 54.840 -0.082 0.000 0.831 262 L CB 0.778 42.794 42.059 -0.071 0.000 1.217 262 L HN 0.769 nan 8.230 nan 0.000 0.420 263 A N 5.232 128.004 122.820 -0.080 0.000 2.304 263 A HA 0.487 4.774 4.320 -0.054 0.000 0.301 263 A C 1.000 178.531 177.584 -0.090 0.000 1.132 263 A CA -0.566 51.405 52.037 -0.110 0.000 0.819 263 A CB 0.665 19.593 19.000 -0.119 0.000 1.094 263 A HN 0.802 nan 8.150 nan 0.000 0.492 264 M N 0.241 119.789 119.600 -0.087 0.000 2.319 264 M HA 0.058 4.506 4.480 -0.054 0.000 0.265 264 M C -0.098 176.308 176.300 0.177 0.000 1.068 264 M CA 1.463 56.800 55.300 0.062 0.000 1.118 264 M CB -1.360 31.345 32.600 0.175 0.000 1.395 264 M HN 0.778 nan 8.290 nan 0.000 0.435 265 Y N -5.682 114.630 120.300 0.019 0.000 2.656 265 Y HA 0.368 4.873 4.550 -0.075 0.000 0.334 265 Y C 1.207 177.146 175.900 0.064 0.000 1.179 265 Y CA -1.468 56.655 58.100 0.040 0.000 1.050 265 Y CB 0.085 38.573 38.460 0.046 0.000 1.308 265 Y HN 0.004 nan 8.280 nan 0.000 0.456 266 H N 0.944 120.097 119.070 0.139 0.000 2.306 266 H HA -0.201 4.407 4.556 0.086 0.000 0.289 266 H C 0.345 175.701 175.328 0.046 0.000 1.081 266 H CA 3.033 59.123 56.048 0.071 0.000 1.163 266 H CB -0.103 29.724 29.762 0.109 0.000 1.357 266 H HN 0.914 nan 8.280 nan 0.000 0.524 267 D N 0.173 120.801 120.400 0.381 0.000 2.371 267 D HA -0.065 4.543 4.640 -0.054 0.000 0.234 267 D C 2.093 178.404 176.300 0.019 0.000 1.049 267 D CA 0.372 54.513 54.000 0.235 0.000 0.907 267 D CB -0.220 40.752 40.800 0.288 0.000 0.891 267 D HN 0.571 nan 8.370 nan 0.000 0.531 268 Q N -0.511 119.115 119.800 -0.289 0.000 2.250 268 Q HA 0.031 4.339 4.340 -0.054 0.000 0.200 268 Q C 1.666 177.563 176.000 -0.172 0.000 0.941 268 Q CA 1.013 56.548 55.803 -0.446 0.000 0.872 268 Q CB 0.336 28.388 28.738 -1.144 0.000 0.965 268 Q HN 0.257 nan 8.270 nan 0.000 0.480 269 G N -0.299 108.413 108.800 -0.147 0.000 2.748 269 G HA2 0.064 3.991 3.960 -0.054 0.000 0.204 269 G HA3 0.064 3.991 3.960 -0.054 0.000 0.204 269 G C 1.232 176.067 174.900 -0.108 0.000 1.095 269 G CA -0.201 44.882 45.100 -0.028 0.000 0.775 269 G HN 0.181 nan 8.290 nan 0.000 0.531 270 L N 0.692 121.829 121.223 -0.144 0.000 2.141 270 L HA 0.023 4.330 4.340 -0.054 0.000 0.209 270 L C -0.204 176.612 176.870 -0.090 0.000 1.094 270 L CA 0.849 55.608 54.840 -0.134 0.000 0.763 270 L CB -1.078 40.856 42.059 -0.209 0.000 0.908 270 L HN 0.115 nan 8.230 nan 0.000 0.437 271 P HA -0.148 nan 4.420 nan 0.000 0.215 271 P C 2.030 179.278 177.300 -0.086 0.000 1.157 271 P CA 1.195 64.264 63.100 -0.052 0.000 0.868 271 P CB 0.098 31.767 31.700 -0.051 0.000 0.788 272 V N -0.183 119.586 119.914 -0.241 0.000 2.287 272 V HA -0.221 3.867 4.120 -0.054 0.000 0.248 272 V C 2.438 178.439 176.094 -0.156 0.000 1.053 272 V CA 1.526 63.640 62.300 -0.311 0.000 1.027 272 V CB -1.206 30.113 31.823 -0.840 0.000 0.646 272 V HN 0.120 nan 8.190 nan 0.000 0.447 273 L N -0.103 121.023 121.223 -0.162 0.000 2.012 273 L HA -0.164 4.144 4.340 -0.054 0.000 0.210 273 L C 2.593 179.454 176.870 -0.014 0.000 1.073 273 L CA 2.049 56.852 54.840 -0.062 0.000 0.748 273 L CB -1.047 40.985 42.059 -0.044 0.000 0.891 273 L HN 0.342 nan 8.230 nan 0.000 0.431 274 K N -1.184 119.215 120.400 -0.002 0.000 2.097 274 K HA -0.224 4.064 4.320 -0.054 0.000 0.206 274 K C 1.908 178.532 176.600 0.039 0.000 1.049 274 K CA 1.169 57.472 56.287 0.026 0.000 0.933 274 K CB -0.480 32.045 32.500 0.042 0.000 0.717 274 K HN 0.352 nan 8.250 nan 0.000 0.442 275 Y N 1.653 121.921 120.300 -0.053 0.000 2.583 275 Y HA -0.136 4.380 4.550 -0.057 0.000 0.293 275 Y C 2.210 178.087 175.900 -0.037 0.000 1.157 275 Y CA 0.788 58.862 58.100 -0.044 0.000 1.315 275 Y CB 0.151 38.576 38.460 -0.059 0.000 1.021 275 Y HN 0.080 nan 8.280 nan 0.000 0.536 276 Q N 0.849 120.648 119.800 -0.003 0.000 2.451 276 Q HA 0.245 4.552 4.340 -0.054 0.000 0.206 276 Q C 0.005 175.965 176.000 -0.067 0.000 0.947 276 Q CA 0.720 56.510 55.803 -0.023 0.000 0.937 276 Q CB 0.430 29.173 28.738 0.008 0.000 1.025 276 Q HN 0.295 nan 8.270 nan 0.000 0.511 277 G N -2.392 106.352 108.800 -0.094 0.000 2.177 277 G HA2 0.220 4.148 3.960 -0.054 0.000 0.202 277 G HA3 0.220 4.148 3.960 -0.054 0.000 0.202 277 G C -0.051 174.823 174.900 -0.043 0.000 1.581 277 G CA -0.368 44.685 45.100 -0.079 0.000 0.983 277 G HN 0.344 nan 8.290 nan 0.000 0.689 278 F N 1.066 120.985 119.950 -0.053 0.000 2.043 278 F HA 0.400 4.895 4.527 -0.054 0.000 0.297 278 F C 2.125 177.934 175.800 0.016 0.000 1.121 278 F CA 2.332 60.322 58.000 -0.017 0.000 1.199 278 F CB -0.582 nan 39.000 nan 0.000 0.968 278 F HN 1.230 nan 8.300 nan 0.000 0.478 279 G N -3.168 105.639 108.800 0.011 0.000 2.494 279 G HA2 0.487 4.415 3.960 -0.054 0.000 0.270 279 G HA3 0.487 4.415 3.960 -0.054 0.000 0.270 279 G C 1.167 176.093 174.900 0.044 0.000 1.423 279 G CA 1.570 46.695 45.100 0.041 0.000 1.055 279 G HN 1.865 nan 8.290 nan 0.000 0.536 280 R N -2.201 118.334 120.500 0.059 0.000 4.018 280 R HA -0.133 4.175 4.340 -0.054 0.000 0.353 280 R C 1.093 177.424 176.300 0.052 0.000 1.214 280 R CA 2.405 58.538 56.100 0.055 0.000 1.059 280 R CB -2.283 28.040 30.300 0.038 0.000 1.512 280 R HN 2.266 nan 8.270 nan 0.000 0.566 281 G N -0.484 108.348 108.800 0.053 0.000 2.322 281 G HA2 0.604 4.532 3.960 -0.054 0.000 0.309 281 G HA3 0.604 4.532 3.960 -0.054 0.000 0.309 281 G C -0.326 174.597 174.900 0.038 0.000 1.121 281 G CA 0.271 45.398 45.100 0.044 0.000 0.886 281 G HN 0.857 nan 8.290 nan 0.000 0.447 282 V N 3.126 123.060 119.914 0.035 0.000 2.604 282 V HA 0.366 4.454 4.120 -0.054 0.000 0.305 282 V C -0.154 175.950 176.094 0.017 0.000 1.043 282 V CA -1.313 60.998 62.300 0.019 0.000 0.888 282 V CB 1.901 33.743 31.823 0.033 0.000 0.995 282 V HN 0.719 nan 8.190 nan 0.000 0.429 283 N N 3.590 122.283 118.700 -0.012 0.000 2.455 283 N HA 0.623 5.331 4.740 -0.054 0.000 0.280 283 N C -1.214 174.304 175.510 0.013 0.000 1.055 283 N CA -0.178 52.872 53.050 0.000 0.000 0.961 283 N CB 1.446 39.921 38.487 -0.020 0.000 1.121 283 N HN 0.573 nan 8.380 nan 0.000 0.476 284 I N 1.084 121.681 120.570 0.046 0.000 2.647 284 I HA 0.226 4.363 4.170 -0.054 0.000 0.295 284 I C -0.188 175.968 176.117 0.066 0.000 1.078 284 I CA -0.655 60.681 61.300 0.061 0.000 1.048 284 I CB 2.352 40.427 38.000 0.125 0.000 1.239 284 I HN 0.182 nan 8.210 nan 0.000 0.421 285 T N 6.393 120.980 114.554 0.054 0.000 2.770 285 T HA 0.605 4.923 4.350 -0.054 0.000 0.283 285 T C -0.239 174.473 174.700 0.020 0.000 0.988 285 T CA -0.445 61.685 62.100 0.049 0.000 0.957 285 T CB 0.680 69.593 68.868 0.076 0.000 0.930 285 T HN 0.246 nan 8.240 nan 0.000 0.443 286 L N 1.925 123.170 121.223 0.036 0.000 2.344 286 L HA 0.713 5.021 4.340 -0.054 0.000 0.272 286 L C 1.416 178.291 176.870 0.008 0.000 1.035 286 L CA -0.621 54.244 54.840 0.042 0.000 0.807 286 L CB 1.211 43.319 42.059 0.083 0.000 1.237 286 L HN 0.904 nan 8.230 nan 0.000 0.442 287 G N 1.641 110.447 108.800 0.009 0.000 2.213 287 G HA2 -0.208 3.720 3.960 -0.054 0.000 0.226 287 G HA3 -0.208 3.720 3.960 -0.054 0.000 0.226 287 G C -0.018 174.833 174.900 -0.082 0.000 0.992 287 G CA -0.443 44.648 45.100 -0.014 0.000 0.632 287 G HN 0.355 nan 8.290 nan 0.000 0.511 288 L N 0.638 121.755 121.223 -0.178 0.000 2.439 288 L HA 0.382 4.690 4.340 -0.054 0.000 0.261 288 L C -0.847 175.834 176.870 -0.315 0.000 1.153 288 L CA -1.866 52.756 54.840 -0.362 0.000 0.808 288 L CB 0.962 42.559 42.059 -0.769 0.000 1.126 288 L HN -0.147 nan 8.230 nan 0.000 0.460 289 P HA -0.071 nan 4.420 nan 0.000 0.226 289 P C -0.707 176.617 177.300 0.041 0.000 1.153 289 P CA 0.992 64.067 63.100 -0.042 0.000 0.777 289 P CB 0.092 31.841 31.700 0.081 0.000 0.794 290 F N -3.184 116.757 119.950 -0.016 0.000 2.631 290 F HA 0.555 5.050 4.527 -0.053 0.000 0.328 290 F C -0.265 175.503 175.800 -0.053 0.000 1.067 290 F CA -2.371 55.608 58.000 -0.035 0.000 0.969 290 F CB 0.383 39.352 39.000 -0.051 0.000 1.332 290 F HN -0.442 nan 8.300 nan 0.000 0.490 291 I N 2.915 123.603 120.570 0.197 0.000 2.471 291 I HA 0.286 4.424 4.170 -0.054 0.000 0.286 291 I C 0.059 176.259 176.117 0.138 0.000 1.079 291 I CA -0.114 61.227 61.300 0.069 0.000 1.398 291 I CB 0.569 38.578 38.000 0.014 0.000 1.403 291 I HN 0.519 nan 8.210 nan 0.000 0.530 292 R N 5.722 126.240 120.500 0.030 0.000 2.502 292 R HA 0.471 4.779 4.340 -0.054 0.000 0.300 292 R C -0.941 175.358 176.300 -0.002 0.000 0.984 292 R CA -0.336 55.782 56.100 0.031 0.000 0.882 292 R CB 1.832 32.137 30.300 0.008 0.000 1.180 292 R HN 0.836 nan 8.270 nan 0.000 0.444 293 T N -0.533 114.006 114.554 -0.026 0.000 2.927 293 T HA 0.728 5.046 4.350 -0.054 0.000 0.286 293 T C -0.356 174.288 174.700 -0.094 0.000 1.040 293 T CA -0.715 61.359 62.100 -0.044 0.000 1.010 293 T CB 1.884 70.722 68.868 -0.049 0.000 1.177 293 T HN 0.478 nan 8.240 nan 0.000 0.546 294 S N -0.644 114.974 115.700 -0.136 0.000 2.615 294 S HA 0.563 5.000 4.470 -0.054 0.000 0.268 294 S C -0.775 173.650 174.600 -0.292 0.000 1.146 294 S CA -0.325 57.723 58.200 -0.254 0.000 0.818 294 S CB 0.852 63.924 63.200 -0.213 0.000 1.111 294 S HN 1.597 nan 8.310 nan 0.000 0.465 295 V N 1.006 120.644 119.914 -0.461 0.000 3.133 295 V HA 0.601 4.689 4.120 -0.054 0.000 0.305 295 V C 0.417 176.330 176.094 -0.301 0.000 1.084 295 V CA 0.326 62.357 62.300 -0.448 0.000 1.089 295 V CB 0.965 32.321 31.823 -0.779 0.000 1.073 295 V HN 0.957 nan 8.190 nan 0.000 0.477 296 D N 0.760 121.055 120.400 -0.174 0.000 2.643 296 D HA 0.185 4.793 4.640 -0.054 0.000 0.244 296 D C 0.232 176.545 176.300 0.022 0.000 1.257 296 D CA -0.101 53.868 54.000 -0.052 0.000 0.831 296 D CB -0.423 40.388 40.800 0.019 0.000 1.043 296 D HN 1.000 nan 8.370 nan 0.000 0.488 297 H N -3.257 115.815 119.070 0.004 0.000 2.960 297 H HA 0.650 5.173 4.556 -0.055 0.000 0.338 297 H C -0.204 175.142 175.328 0.029 0.000 1.261 297 H CA -1.067 54.994 56.048 0.021 0.000 1.136 297 H CB 0.938 30.714 29.762 0.023 0.000 1.875 297 H HN -0.029 nan 8.280 nan 0.000 0.550 298 G N -0.794 108.141 108.800 0.225 0.000 2.563 298 G HA2 0.234 4.162 3.960 -0.054 0.000 0.283 298 G HA3 0.234 4.162 3.960 -0.054 0.000 0.283 298 G C 1.038 176.071 174.900 0.222 0.000 1.309 298 G CA 0.100 45.291 45.100 0.153 0.000 1.022 298 G HN 0.778 nan 8.290 nan 0.000 0.501 299 T N -2.929 111.718 114.554 0.155 0.000 3.035 299 T HA 0.248 4.566 4.350 -0.054 0.000 0.268 299 T C 1.650 176.436 174.700 0.143 0.000 1.109 299 T CA 1.296 63.490 62.100 0.158 0.000 1.119 299 T CB -0.365 68.593 68.868 0.149 0.000 0.900 299 T HN 2.060 nan 8.240 nan 0.000 0.503 300 A N 1.761 124.657 122.820 0.126 0.000 2.415 300 A HA -0.122 4.166 4.320 -0.054 0.000 0.292 300 A C 1.477 179.103 177.584 0.069 0.000 1.452 300 A CA 0.614 52.703 52.037 0.086 0.000 0.750 300 A CB -2.241 16.799 19.000 0.068 0.000 1.099 300 A HN 0.466 nan 8.150 nan 0.000 0.391 301 L N -0.405 120.859 121.223 0.069 0.000 2.051 301 L HA -0.267 4.041 4.340 -0.054 0.000 0.214 301 L C 2.895 179.782 176.870 0.030 0.000 1.076 301 L CA 2.977 57.843 54.840 0.044 0.000 0.758 301 L CB -2.181 39.895 42.059 0.029 0.000 0.890 301 L HN 0.966 nan 8.230 nan 0.000 0.433 302 E N -0.104 120.114 120.200 0.030 0.000 2.333 302 E HA -0.173 4.145 4.350 -0.054 0.000 0.200 302 E C 2.181 178.791 176.600 0.017 0.000 1.010 302 E CA 1.563 57.975 56.400 0.020 0.000 0.841 302 E CB -0.541 29.172 29.700 0.020 0.000 0.757 302 E HN 0.641 nan 8.360 nan 0.000 0.508 303 L N -1.230 120.006 121.223 0.022 0.000 2.609 303 L HA 0.438 4.745 4.340 -0.054 0.000 0.230 303 L C 1.709 178.591 176.870 0.020 0.000 1.087 303 L CA 0.086 54.936 54.840 0.018 0.000 0.874 303 L CB 0.112 42.180 42.059 0.014 0.000 1.114 303 L HN 0.321 nan 8.230 nan 0.000 0.488 304 A N 0.725 123.561 122.820 0.027 0.000 2.603 304 A HA 0.272 4.560 4.320 -0.054 0.000 0.235 304 A C 1.606 179.200 177.584 0.016 0.000 1.035 304 A CA 0.913 52.966 52.037 0.027 0.000 0.755 304 A CB -0.437 18.578 19.000 0.026 0.000 0.954 304 A HN 0.644 nan 8.150 nan 0.000 0.511 305 G N 0.759 109.568 108.800 0.015 0.000 2.238 305 G HA2 -0.251 3.677 3.960 -0.054 0.000 0.270 305 G HA3 -0.251 3.677 3.960 -0.054 0.000 0.270 305 G C 1.081 175.985 174.900 0.006 0.000 0.977 305 G CA 1.747 46.852 45.100 0.008 0.000 0.639 305 G HN 1.922 nan 8.290 nan 0.000 0.544 306 R N 0.220 120.725 120.500 0.008 0.000 2.275 306 R HA 0.595 4.903 4.340 -0.054 0.000 0.199 306 R C 2.911 179.214 176.300 0.005 0.000 0.989 306 R CA 1.706 57.809 56.100 0.005 0.000 1.016 306 R CB -0.862 29.442 30.300 0.006 0.000 0.918 306 R HN 2.324 nan 8.270 nan 0.000 0.473 307 G N -2.446 106.358 108.800 0.007 0.000 2.143 307 G HA2 -0.046 3.882 3.960 -0.054 0.000 0.248 307 G HA3 -0.046 3.882 3.960 -0.054 0.000 0.248 307 G C 0.837 175.740 174.900 0.005 0.000 0.991 307 G CA 1.025 46.129 45.100 0.007 0.000 0.689 307 G HN 1.333 nan 8.290 nan 0.000 0.522 308 K N -0.627 119.776 120.400 0.004 0.000 2.675 308 K HA 0.866 5.154 4.320 -0.054 0.000 0.213 308 K C 2.016 178.614 176.600 -0.004 0.000 1.074 308 K CA 1.377 57.663 56.287 -0.000 0.000 1.172 308 K CB -0.343 32.156 32.500 -0.002 0.000 0.927 308 K HN 1.817 nan 8.250 nan 0.000 0.471 309 A N 1.270 124.092 122.820 0.003 0.000 2.631 309 A HA -0.085 4.203 4.320 -0.054 0.000 0.219 309 A C 0.988 178.563 177.584 -0.015 0.000 1.306 309 A CA 1.983 54.023 52.037 0.006 0.000 1.012 309 A CB -0.559 18.454 19.000 0.022 0.000 0.726 309 A HN 1.235 nan 8.150 nan 0.000 0.541 310 D N -4.399 116.002 120.400 0.001 0.000 3.625 310 D HA -0.090 4.518 4.640 -0.054 0.000 0.217 310 D C -0.240 176.078 176.300 0.030 0.000 1.064 310 D CA 0.819 54.816 54.000 -0.005 0.000 0.989 310 D CB -1.246 39.524 40.800 -0.051 0.000 0.789 310 D HN 0.804 nan 8.370 nan 0.000 0.376 311 V N 3.181 123.142 119.914 0.079 0.000 3.646 311 V HA 0.335 4.423 4.120 -0.054 0.000 0.277 311 V C 2.113 178.317 176.094 0.183 0.000 1.274 311 V CA 1.664 64.057 62.300 0.154 0.000 1.164 311 V CB -0.182 31.714 31.823 0.122 0.000 0.926 311 V HN 0.638 nan 8.190 nan 0.000 0.442 312 G N -0.088 108.787 108.800 0.125 0.000 2.476 312 G HA2 -0.354 3.574 3.960 -0.054 0.000 0.218 312 G HA3 -0.354 3.574 3.960 -0.054 0.000 0.218 312 G C 1.818 176.811 174.900 0.155 0.000 1.164 312 G CA 1.337 46.509 45.100 0.119 0.000 0.768 312 G HN 0.568 nan 8.290 nan 0.000 0.560 313 S N -0.715 115.094 115.700 0.182 0.000 2.368 313 S HA -0.048 4.390 4.470 -0.054 0.000 0.224 313 S C 2.091 176.796 174.600 0.176 0.000 1.029 313 S CA 1.086 59.393 58.200 0.178 0.000 0.988 313 S CB -0.383 62.968 63.200 0.252 0.000 0.838 313 S HN 0.240 nan 8.310 nan 0.000 0.462 314 F N 2.014 122.044 119.950 0.133 0.000 2.134 314 F HA 0.090 4.587 4.527 -0.049 0.000 0.299 314 F C 1.978 177.809 175.800 0.052 0.000 1.097 314 F CA 0.880 58.921 58.000 0.068 0.000 1.264 314 F CB -0.500 38.543 39.000 0.071 0.000 1.001 314 F HN 0.224 nan 8.300 nan 0.000 0.479 315 I N -0.912 119.874 120.570 0.360 0.000 2.226 315 I HA -0.319 3.819 4.170 -0.054 0.000 0.245 315 I C 2.091 178.366 176.117 0.264 0.000 1.100 315 I CA 1.753 63.246 61.300 0.322 0.000 1.374 315 I CB -0.716 37.463 38.000 0.298 0.000 1.057 315 I HN 0.071 nan 8.210 nan 0.000 0.413 316 T N 0.732 115.400 114.554 0.190 0.000 2.867 316 T HA -0.086 4.232 4.350 -0.054 0.000 0.268 316 T C 2.028 176.794 174.700 0.109 0.000 1.057 316 T CA 1.170 63.352 62.100 0.138 0.000 1.136 316 T CB -0.264 68.666 68.868 0.102 0.000 0.874 316 T HN 0.451 nan 8.240 nan 0.000 0.466 317 A N 1.350 124.224 122.820 0.091 0.000 1.902 317 A HA 0.004 4.291 4.320 -0.054 0.000 0.217 317 A C 2.222 179.830 177.584 0.040 0.000 1.181 317 A CA 1.165 53.219 52.037 0.028 0.000 0.623 317 A CB -0.745 18.216 19.000 -0.065 0.000 0.818 317 A HN 0.386 nan 8.150 nan 0.000 0.443 318 L N 0.295 121.569 121.223 0.085 0.000 2.072 318 L HA -0.095 4.213 4.340 -0.054 0.000 0.205 318 L C 1.903 178.827 176.870 0.089 0.000 1.079 318 L CA 1.899 56.751 54.840 0.020 0.000 0.752 318 L CB -0.801 41.173 42.059 -0.141 0.000 0.906 318 L HN 0.320 nan 8.230 nan 0.000 0.436 319 N N -0.403 118.410 118.700 0.188 0.000 2.120 319 N HA -0.196 4.512 4.740 -0.054 0.000 0.188 319 N C 1.818 177.386 175.510 0.096 0.000 1.024 319 N CA 1.574 54.743 53.050 0.197 0.000 0.852 319 N CB -0.415 38.185 38.487 0.188 0.000 1.003 319 N HN 0.281 nan 8.380 nan 0.000 0.424 320 L N 1.263 122.521 121.223 0.059 0.000 2.017 320 L HA -0.022 4.286 4.340 -0.054 0.000 0.208 320 L C 2.155 179.000 176.870 -0.042 0.000 1.073 320 L CA 1.601 56.444 54.840 0.005 0.000 0.745 320 L CB -0.986 41.075 42.059 0.004 0.000 0.894 320 L HN 0.113 nan 8.230 nan 0.000 0.432 321 A N -0.289 122.513 122.820 -0.030 0.000 1.908 321 A HA -0.199 4.088 4.320 -0.054 0.000 0.218 321 A C 2.279 179.845 177.584 -0.030 0.000 1.181 321 A CA 2.151 54.159 52.037 -0.048 0.000 0.627 321 A CB -0.882 18.096 19.000 -0.038 0.000 0.818 321 A HN 0.526 nan 8.150 nan 0.000 0.445 322 I N -0.644 119.931 120.570 0.009 0.000 2.142 322 I HA -0.283 3.855 4.170 -0.054 0.000 0.240 322 I C 2.466 178.591 176.117 0.013 0.000 1.078 322 I CA 1.747 63.067 61.300 0.033 0.000 1.343 322 I CB -0.348 37.712 38.000 0.099 0.000 1.046 322 I HN 0.282 nan 8.210 nan 0.000 0.405 323 K N 0.346 120.751 120.400 0.008 0.000 2.103 323 K HA -0.164 4.124 4.320 -0.054 0.000 0.207 323 K C 2.125 178.694 176.600 -0.053 0.000 1.048 323 K CA 1.481 57.762 56.287 -0.010 0.000 0.930 323 K CB -0.146 32.350 32.500 -0.007 0.000 0.716 323 K HN 0.304 nan 8.250 nan 0.000 0.444 324 M N 0.316 119.857 119.600 -0.099 0.000 2.229 324 M HA -0.107 4.341 4.480 -0.054 0.000 0.264 324 M C 1.990 178.234 176.300 -0.093 0.000 1.063 324 M CA 1.280 56.485 55.300 -0.158 0.000 1.114 324 M CB -0.201 32.252 32.600 -0.246 0.000 1.387 324 M HN 0.129 nan 8.290 nan 0.000 0.420 325 I N 0.179 120.719 120.570 -0.049 0.000 2.264 325 I HA -0.272 3.866 4.170 -0.054 0.000 0.248 325 I C 2.771 178.878 176.117 -0.016 0.000 1.111 325 I CA 1.426 62.713 61.300 -0.021 0.000 1.382 325 I CB -0.998 37.003 38.000 0.001 0.000 1.060 325 I HN 0.257 nan 8.210 nan 0.000 0.418 326 V N 1.366 121.270 119.914 -0.015 0.000 2.231 326 V HA -0.360 3.727 4.120 -0.054 0.000 0.248 326 V C 2.143 178.228 176.094 -0.015 0.000 1.054 326 V CA 2.834 65.129 62.300 -0.009 0.000 1.015 326 V CB -0.919 30.900 31.823 -0.006 0.000 0.638 326 V HN 0.380 nan 8.190 nan 0.000 0.444 327 N N 0.676 119.359 118.700 -0.029 0.000 2.348 327 N HA -0.144 4.564 4.740 -0.054 0.000 0.185 327 N C 1.861 177.354 175.510 -0.028 0.000 1.019 327 N CA 2.287 55.319 53.050 -0.031 0.000 0.880 327 N CB -0.340 38.119 38.487 -0.047 0.000 0.965 327 N HN 0.863 nan 8.380 nan 0.000 0.437 328 T N -3.703 110.836 114.554 -0.026 0.000 3.039 328 T HA 0.158 4.476 4.350 -0.054 0.000 0.250 328 T C 1.279 175.979 174.700 0.000 0.000 1.052 328 T CA 0.567 62.659 62.100 -0.013 0.000 1.125 328 T CB -0.111 68.752 68.868 -0.008 0.000 0.908 328 T HN 0.263 nan 8.240 nan 0.000 0.473 329 Q N 0.000 119.801 119.800 0.001 0.000 2.315 329 Q HA 0.000 4.308 4.340 -0.054 0.000 0.214 329 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 329 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 329 Q HN 0.000 nan 8.270 nan 0.000 0.481