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 1ptm_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKTQRVVITP GEPAGIGPDL VVQLAQREWP VELVVCADAT LLTNRAAXLG DATA SEQUENCE LPLTLRPYSP NSPAQPQTAG TLTLLPVALR APVTAGQLAV ENGHYVVETL DATA SEQUENCE ARACDGCLNG EFAALITGPV HKGVINDAGI PFTGHTEFFE ERSQAKKVVX DATA SEQUENCE XLATEELRVA LATTHLPLRD IADAITPALL HEVIAILHHD LRTKFGIAEP DATA SEQUENCE RILVCGLNPH AGEGGHXGTE EIDTIIPVLN ELRAQGXKLN GPLPADTLFQ DATA SEQUENCE PKYLDNADAV LAXYHDQGLP VLKYQGFGRG VNITLGLPFI RTSVDHGTAL DATA SEQUENCE ELAGRGKADV GSFITALNLA IKXIVNTQ 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 0.000 176.105 176.094 0.018 0.000 1.182 2 V CA 0.000 62.309 62.300 0.015 0.000 1.235 2 V CB 0.000 31.833 31.823 0.017 0.000 1.184 3 K N 0.842 121.254 120.400 0.021 0.000 2.203 3 K HA 0.702 4.992 4.320 -0.049 0.000 0.251 3 K C -0.470 176.149 176.600 0.033 0.000 0.944 3 K CA -0.606 55.696 56.287 0.024 0.000 0.829 3 K CB 2.018 34.532 32.500 0.023 0.000 1.125 3 K HN 0.946 nan 8.250 nan 0.000 0.430 4 T N 3.342 117.919 114.554 0.038 0.000 2.902 4 T HA 0.011 4.332 4.350 -0.049 0.000 0.301 4 T C -0.064 174.670 174.700 0.057 0.000 1.012 4 T CA -0.134 61.994 62.100 0.048 0.000 1.151 4 T CB 0.477 69.376 68.868 0.052 0.000 0.946 4 T HN 0.279 nan 8.240 nan 0.000 0.542 5 Q N 2.488 122.324 119.800 0.060 0.000 2.227 5 Q HA 0.420 4.730 4.340 -0.049 0.000 0.245 5 Q C 0.192 176.242 176.000 0.084 0.000 0.926 5 Q CA -0.315 55.529 55.803 0.067 0.000 0.895 5 Q CB 1.390 30.161 28.738 0.054 0.000 1.230 5 Q HN 0.546 nan 8.270 nan 0.000 0.450 6 R N 0.187 120.757 120.500 0.116 0.000 2.589 6 R HA 0.653 4.963 4.340 -0.049 0.000 0.293 6 R C -0.371 175.989 176.300 0.099 0.000 0.963 6 R CA -0.772 55.412 56.100 0.140 0.000 0.905 6 R CB 1.559 32.038 30.300 0.298 0.000 1.144 6 R HN 0.456 nan 8.270 nan 0.000 0.459 7 V N -0.855 119.040 119.914 -0.032 0.000 2.823 7 V HA 0.634 4.724 4.120 -0.049 0.000 0.312 7 V C -0.548 175.337 176.094 -0.348 0.000 1.072 7 V CA -0.941 61.287 62.300 -0.121 0.000 0.937 7 V CB 1.883 33.635 31.823 -0.119 0.000 1.013 7 V HN 0.488 nan 8.190 nan 0.000 0.430 8 V N 5.280 124.892 119.914 -0.502 0.000 2.483 8 V HA 0.665 4.755 4.120 -0.049 0.000 0.295 8 V C -0.426 175.438 176.094 -0.383 0.000 1.035 8 V CA -0.545 61.316 62.300 -0.733 0.000 0.896 8 V CB 1.374 32.481 31.823 -1.193 0.000 0.986 8 V HN 0.853 nan 8.190 nan 0.000 0.447 9 I N 5.663 126.049 120.570 -0.307 0.000 2.436 9 I HA 0.419 4.559 4.170 -0.049 0.000 0.289 9 I C -0.178 175.890 176.117 -0.081 0.000 1.010 9 I CA -0.497 60.721 61.300 -0.136 0.000 1.098 9 I CB 2.389 40.317 38.000 -0.121 0.000 1.266 9 I HN 0.720 nan 8.210 nan 0.000 0.434 10 T N 2.447 117.006 114.554 0.009 0.000 2.770 10 T HA 0.354 4.674 4.350 -0.049 0.000 0.297 10 T C -2.212 172.562 174.700 0.123 0.000 0.997 10 T CA -2.075 60.045 62.100 0.032 0.000 0.949 10 T CB 1.511 70.411 68.868 0.054 0.000 0.941 10 T HN 0.244 nan 8.240 nan 0.000 0.457 11 P HA 0.079 nan 4.420 nan 0.000 0.219 11 P C 1.242 178.650 177.300 0.180 0.000 1.146 11 P CA 1.896 65.106 63.100 0.183 0.000 0.808 11 P CB -0.236 31.537 31.700 0.121 0.000 0.779 12 G N -0.641 108.234 108.800 0.125 0.000 2.481 12 G HA2 -0.224 3.706 3.960 -0.049 0.000 0.230 12 G HA3 -0.224 3.706 3.960 -0.049 0.000 0.230 12 G C -0.582 174.379 174.900 0.102 0.000 1.210 12 G CA -0.233 44.928 45.100 0.101 0.000 0.936 12 G HN 0.353 nan 8.290 nan 0.000 0.583 13 E N 2.365 122.614 120.200 0.081 0.000 2.498 13 E HA 0.355 4.676 4.350 -0.049 0.000 0.252 13 E C -0.869 175.791 176.600 0.099 0.000 1.025 13 E CA -0.583 55.863 56.400 0.077 0.000 0.938 13 E CB 0.844 30.584 29.700 0.065 0.000 0.947 13 E HN 0.155 nan 8.360 nan 0.000 0.478 14 P HA -0.161 nan 4.420 nan 0.000 0.216 14 P C 0.405 177.713 177.300 0.012 0.000 1.150 14 P CA 1.834 64.966 63.100 0.053 0.000 0.837 14 P CB 0.192 31.856 31.700 -0.059 0.000 0.786 15 A N -1.117 121.701 122.820 -0.003 0.000 2.251 15 A HA 0.379 4.669 4.320 -0.049 0.000 0.209 15 A C 1.372 178.961 177.584 0.009 0.000 1.187 15 A CA 0.583 52.612 52.037 -0.013 0.000 0.823 15 A CB -0.929 18.046 19.000 -0.041 0.000 0.846 15 A HN 0.279 nan 8.150 nan 0.000 0.486 16 G N -0.364 108.459 108.800 0.038 0.000 2.583 16 G HA2 0.420 4.351 3.960 -0.049 0.000 0.280 16 G HA3 0.420 4.351 3.960 -0.049 0.000 0.280 16 G C 0.847 175.795 174.900 0.080 0.000 1.376 16 G CA -0.036 45.102 45.100 0.064 0.000 1.043 16 G HN 0.533 nan 8.290 nan 0.000 0.538 17 I N -1.684 118.951 120.570 0.108 0.000 3.428 17 I HA 0.205 4.346 4.170 -0.049 0.000 0.286 17 I C 2.100 178.317 176.117 0.167 0.000 1.287 17 I CA 0.618 61.989 61.300 0.119 0.000 1.396 17 I CB -0.275 37.794 38.000 0.115 0.000 1.062 17 I HN 0.441 nan 8.210 nan 0.000 0.471 18 G N 2.816 111.732 108.800 0.193 0.000 2.491 18 G HA2 -0.183 3.747 3.960 -0.049 0.000 0.218 18 G HA3 -0.183 3.747 3.960 -0.049 0.000 0.218 18 G C -0.442 174.559 174.900 0.168 0.000 1.180 18 G CA 1.216 46.468 45.100 0.253 0.000 0.774 18 G HN 0.383 nan 8.290 nan 0.000 0.562 19 P HA -0.007 nan 4.420 nan 0.000 0.216 19 P C 0.945 178.258 177.300 0.021 0.000 1.150 19 P CA 1.493 64.623 63.100 0.051 0.000 0.837 19 P CB -0.034 31.694 31.700 0.048 0.000 0.786 20 D N -0.704 119.720 120.400 0.040 0.000 2.104 20 D HA -0.141 4.469 4.640 -0.049 0.000 0.194 20 D C 1.916 178.222 176.300 0.009 0.000 0.994 20 D CA 1.067 55.083 54.000 0.026 0.000 0.830 20 D CB -0.940 39.885 40.800 0.041 0.000 0.959 20 D HN 0.132 nan 8.370 nan 0.000 0.452 21 L N 0.208 121.453 121.223 0.036 0.000 2.083 21 L HA -0.118 4.193 4.340 -0.049 0.000 0.209 21 L C 2.351 179.081 176.870 -0.232 0.000 1.083 21 L CA 0.598 55.433 54.840 -0.007 0.000 0.752 21 L CB -0.461 41.724 42.059 0.210 0.000 0.899 21 L HN 0.010 nan 8.230 nan 0.000 0.433 22 V N -0.705 119.037 119.914 -0.287 0.000 2.427 22 V HA -0.195 3.895 4.120 -0.049 0.000 0.248 22 V C 2.425 178.402 176.094 -0.194 0.000 1.051 22 V CA 1.188 63.256 62.300 -0.386 0.000 1.048 22 V CB -0.100 31.551 31.823 -0.286 0.000 0.666 22 V HN 0.201 nan 8.190 nan 0.000 0.456 23 V N -0.400 119.453 119.914 -0.100 0.000 2.427 23 V HA -0.284 3.806 4.120 -0.049 0.000 0.248 23 V C 2.416 178.493 176.094 -0.028 0.000 1.051 23 V CA 1.837 64.108 62.300 -0.047 0.000 1.048 23 V CB -0.638 31.172 31.823 -0.022 0.000 0.666 23 V HN 0.578 nan 8.190 nan 0.000 0.456 24 Q N -0.443 119.338 119.800 -0.032 0.000 2.079 24 Q HA -0.105 4.205 4.340 -0.049 0.000 0.200 24 Q C 2.326 178.346 176.000 0.033 0.000 0.974 24 Q CA 1.377 57.182 55.803 0.003 0.000 0.840 24 Q CB -0.216 28.529 28.738 0.012 0.000 0.898 24 Q HN 0.535 nan 8.270 nan 0.000 0.430 25 L N 0.224 121.438 121.223 -0.015 0.000 2.079 25 L HA -0.207 4.103 4.340 -0.049 0.000 0.210 25 L C 2.373 179.406 176.870 0.272 0.000 1.081 25 L CA 0.996 55.893 54.840 0.094 0.000 0.752 25 L CB -0.594 41.339 42.059 -0.211 0.000 0.896 25 L HN 0.225 nan 8.230 nan 0.000 0.433 26 A N -0.999 121.888 122.820 0.112 0.000 2.172 26 A HA -0.148 4.142 4.320 -0.049 0.000 0.216 26 A C 1.974 179.645 177.584 0.145 0.000 1.154 26 A CA 0.865 52.991 52.037 0.149 0.000 0.701 26 A CB -0.223 18.801 19.000 0.040 0.000 0.789 26 A HN 0.395 nan 8.150 nan 0.000 0.465 27 Q N 0.006 119.871 119.800 0.107 0.000 2.482 27 Q HA -0.016 4.294 4.340 -0.049 0.000 0.209 27 Q C 0.724 176.735 176.000 0.018 0.000 0.961 27 Q CA 0.615 56.450 55.803 0.053 0.000 0.945 27 Q CB -0.262 28.494 28.738 0.031 0.000 1.012 27 Q HN 0.927 nan 8.270 nan 0.000 0.515 28 R N -1.081 119.430 120.500 0.019 0.000 2.930 28 R HA 0.539 4.849 4.340 -0.049 0.000 0.257 28 R C -0.436 175.695 176.300 -0.282 0.000 1.107 28 R CA -0.844 55.154 56.100 -0.169 0.000 0.999 28 R CB 1.196 31.310 30.300 -0.310 0.000 1.209 28 R HN -0.254 nan 8.270 nan 0.000 0.486 29 E N 0.376 120.339 120.200 -0.395 0.000 2.319 29 E HA 0.204 4.524 4.350 -0.049 0.000 0.268 29 E C -1.051 175.165 176.600 -0.639 0.000 1.050 29 E CA -0.098 56.113 56.400 -0.315 0.000 0.878 29 E CB 1.032 30.623 29.700 -0.182 0.000 1.066 29 E HN 0.417 nan 8.360 nan 0.000 0.406 30 W N 1.283 122.579 121.300 -0.006 0.000 2.936 30 W HA 0.288 4.918 4.660 -0.049 0.000 0.338 30 W C -1.621 174.898 176.519 0.001 0.000 1.121 30 W CA -1.566 55.776 57.345 -0.004 0.000 1.209 30 W CB 1.169 30.623 29.460 -0.009 0.000 1.420 30 W HN 0.351 nan 8.180 nan 0.000 0.516 31 P HA -0.029 nan 4.420 nan 0.000 0.245 31 P C 0.011 177.391 177.300 0.133 0.000 1.212 31 P CA 0.766 63.944 63.100 0.131 0.000 0.774 31 P CB 0.547 32.306 31.700 0.099 0.000 0.999 32 V N -3.476 116.543 119.914 0.175 0.000 3.126 32 V HA 0.547 4.637 4.120 -0.049 0.000 0.314 32 V C -0.275 175.882 176.094 0.105 0.000 1.138 32 V CA -1.646 60.721 62.300 0.112 0.000 1.034 32 V CB 2.006 33.873 31.823 0.074 0.000 1.075 32 V HN -0.145 nan 8.190 nan 0.000 0.442 33 E N 1.271 121.515 120.200 0.072 0.000 2.259 33 E HA 0.454 4.774 4.350 -0.049 0.000 0.281 33 E C -1.139 175.455 176.600 -0.009 0.000 1.027 33 E CA -0.627 55.809 56.400 0.060 0.000 0.838 33 E CB 1.188 30.941 29.700 0.088 0.000 1.066 33 E HN 0.725 nan 8.360 nan 0.000 0.401 34 L N 5.372 126.563 121.223 -0.054 0.000 2.270 34 L HA 0.276 4.586 4.340 -0.049 0.000 0.286 34 L C -0.703 176.075 176.870 -0.154 0.000 1.059 34 L CA -0.889 53.852 54.840 -0.164 0.000 0.839 34 L CB 1.068 42.976 42.059 -0.251 0.000 1.221 34 L HN 0.375 nan 8.230 nan 0.000 0.431 35 V N 4.720 124.495 119.914 -0.231 0.000 2.389 35 V HA 0.156 4.246 4.120 -0.049 0.000 0.264 35 V C 0.399 176.287 176.094 -0.342 0.000 1.049 35 V CA -0.404 61.721 62.300 -0.291 0.000 0.932 35 V CB 1.540 33.038 31.823 -0.541 0.000 1.011 35 V HN 0.378 nan 8.190 nan 0.000 0.475 36 V N 4.936 124.722 119.914 -0.213 0.000 2.383 36 V HA 0.195 4.285 4.120 -0.049 0.000 0.275 36 V C 0.324 176.331 176.094 -0.145 0.000 1.036 36 V CA -0.451 61.744 62.300 -0.174 0.000 0.889 36 V CB 1.424 33.179 31.823 -0.112 0.000 0.985 36 V HN 0.988 nan 8.190 nan 0.000 0.459 37 C N 6.729 125.933 119.300 -0.161 0.000 2.192 37 C HA 0.823 5.253 4.460 -0.049 0.000 0.337 37 C C 0.546 175.500 174.990 -0.061 0.000 1.103 37 C CA 0.339 59.284 59.018 -0.122 0.000 1.581 37 C CB -1.768 25.879 27.740 -0.155 0.000 2.070 37 C HN 1.103 nan 8.230 nan 0.000 0.485 38 A N 4.493 127.321 122.820 0.014 0.000 2.483 38 A HA 0.534 4.824 4.320 -0.049 0.000 0.306 38 A C -1.483 176.223 177.584 0.204 0.000 1.137 38 A CA -0.411 51.712 52.037 0.143 0.000 0.626 38 A CB 0.378 19.465 19.000 0.144 0.000 1.352 38 A HN 0.641 nan 8.150 nan 0.000 0.508 39 D N 0.403 120.968 120.400 0.274 0.000 2.277 39 D HA 0.485 5.096 4.640 -0.049 0.000 0.249 39 D C 1.258 177.596 176.300 0.063 0.000 1.134 39 D CA 0.435 54.518 54.000 0.138 0.000 0.863 39 D CB 1.864 42.670 40.800 0.009 0.000 1.143 39 D HN 0.650 nan 8.370 nan 0.000 0.458 40 A N 3.230 126.078 122.820 0.048 0.000 1.883 40 A HA -0.214 4.076 4.320 -0.049 0.000 0.217 40 A C 2.135 179.726 177.584 0.012 0.000 1.186 40 A CA 2.492 54.546 52.037 0.029 0.000 0.624 40 A CB -1.017 18.000 19.000 0.029 0.000 0.822 40 A HN 0.755 nan 8.150 nan 0.000 0.444 41 T N -1.753 112.802 114.554 0.001 0.000 2.833 41 T HA -0.154 4.166 4.350 -0.049 0.000 0.269 41 T C 1.764 176.452 174.700 -0.020 0.000 1.054 41 T CA 1.497 63.590 62.100 -0.012 0.000 1.135 41 T CB -0.548 68.307 68.868 -0.021 0.000 0.869 41 T HN 0.293 nan 8.240 nan 0.000 0.466 42 L N 0.915 122.120 121.223 -0.030 0.000 2.012 42 L HA 0.100 4.411 4.340 -0.049 0.000 0.210 42 L C 2.406 179.270 176.870 -0.011 0.000 1.073 42 L CA 1.629 56.448 54.840 -0.036 0.000 0.748 42 L CB -0.738 41.290 42.059 -0.051 0.000 0.891 42 L HN 0.325 nan 8.230 nan 0.000 0.431 43 L N -1.359 119.865 121.223 0.003 0.000 2.056 43 L HA -0.168 4.142 4.340 -0.049 0.000 0.207 43 L C 2.380 179.249 176.870 -0.002 0.000 1.078 43 L CA 1.613 56.455 54.840 0.003 0.000 0.749 43 L CB -1.217 40.844 42.059 0.005 0.000 0.901 43 L HN 0.270 nan 8.230 nan 0.000 0.433 44 T N -0.314 114.239 114.554 -0.001 0.000 2.684 44 T HA -0.206 4.114 4.350 -0.049 0.000 0.267 44 T C 1.646 176.344 174.700 -0.004 0.000 1.036 44 T CA 1.941 64.040 62.100 -0.001 0.000 1.148 44 T CB -0.455 68.412 68.868 -0.001 0.000 0.863 44 T HN 0.408 nan 8.240 nan 0.000 0.436 45 N N 0.175 118.871 118.700 -0.008 0.000 2.084 45 N HA -0.104 4.607 4.740 -0.049 0.000 0.190 45 N C 2.175 177.681 175.510 -0.008 0.000 1.030 45 N CA 0.811 53.855 53.050 -0.011 0.000 0.849 45 N CB -0.079 38.398 38.487 -0.017 0.000 1.012 45 N HN 0.065 nan 8.380 nan 0.000 0.423 46 R N 1.389 121.885 120.500 -0.007 0.000 2.096 46 R HA 0.015 4.325 4.340 -0.049 0.000 0.235 46 R C 1.963 178.262 176.300 -0.002 0.000 1.127 46 R CA 1.414 57.512 56.100 -0.004 0.000 0.968 46 R CB -0.695 29.605 30.300 0.000 0.000 0.861 46 R HN 0.207 nan 8.270 nan 0.000 0.440 47 A N 0.506 123.324 122.820 -0.002 0.000 1.902 47 A HA 0.110 4.400 4.320 -0.049 0.000 0.217 47 A C 1.466 179.050 177.584 -0.001 0.000 1.181 47 A CA 1.273 53.309 52.037 -0.001 0.000 0.623 47 A CB -1.089 17.910 19.000 -0.001 0.000 0.818 47 A HN 0.503 nan 8.150 nan 0.000 0.443 51 G N 1.688 110.488 108.800 0.001 0.000 2.198 51 G HA2 -0.275 3.655 3.960 -0.049 0.000 0.260 51 G HA3 -0.275 3.655 3.960 -0.049 0.000 0.260 51 G C -0.074 174.827 174.900 0.002 0.000 1.025 51 G CA 0.668 45.769 45.100 0.001 0.000 0.769 51 G HN 0.225 nan 8.290 nan 0.000 0.507 52 L N 1.070 122.295 121.223 0.002 0.000 2.334 52 L HA 0.562 4.872 4.340 -0.049 0.000 0.276 52 L C -1.536 175.336 176.870 0.004 0.000 1.014 52 L CA -2.392 52.450 54.840 0.004 0.000 0.815 52 L CB 2.013 44.075 42.059 0.005 0.000 1.268 52 L HN -0.033 nan 8.230 nan 0.000 0.428 53 P HA 0.345 nan 4.420 nan 0.000 0.277 53 P C -1.283 176.022 177.300 0.008 0.000 1.240 53 P CA -0.438 62.665 63.100 0.006 0.000 0.798 53 P CB 2.160 33.863 31.700 0.006 0.000 0.979 54 L N 0.895 122.123 121.223 0.008 0.000 2.641 54 L HA 0.456 4.766 4.340 -0.049 0.000 0.261 54 L C -1.313 175.563 176.870 0.010 0.000 0.926 54 L CA 0.035 54.881 54.840 0.010 0.000 0.917 54 L CB 2.044 44.107 42.059 0.005 0.000 1.361 54 L HN 0.458 nan 8.230 nan 0.000 0.417 55 T N 5.449 120.012 114.554 0.014 0.000 2.841 55 T HA 0.746 5.066 4.350 -0.049 0.000 0.283 55 T C -0.998 173.713 174.700 0.018 0.000 1.000 55 T CA -0.387 61.722 62.100 0.015 0.000 0.977 55 T CB 0.693 69.570 68.868 0.016 0.000 0.979 55 T HN 0.566 nan 8.240 nan 0.000 0.446 56 L N 5.376 126.611 121.223 0.019 0.000 2.317 56 L HA 0.675 4.985 4.340 -0.049 0.000 0.281 56 L C 0.365 177.253 176.870 0.029 0.000 1.024 56 L CA -1.065 53.789 54.840 0.023 0.000 0.810 56 L CB 1.561 43.634 42.059 0.022 0.000 1.240 56 L HN 0.591 nan 8.230 nan 0.000 0.427 57 R N 2.764 123.286 120.500 0.037 0.000 2.664 57 R HA 0.577 4.888 4.340 -0.049 0.000 0.286 57 R C -2.719 173.617 176.300 0.061 0.000 0.967 57 R CA -2.031 54.095 56.100 0.043 0.000 0.933 57 R CB 1.072 31.398 30.300 0.044 0.000 1.146 57 R HN 0.299 nan 8.270 nan 0.000 0.468 58 P HA -0.058 nan 4.420 nan 0.000 0.280 58 P C -1.093 176.279 177.300 0.119 0.000 1.244 58 P CA -0.332 62.818 63.100 0.083 0.000 0.784 58 P CB 0.523 32.253 31.700 0.051 0.000 0.913 59 Y N 2.850 123.174 120.300 0.041 0.000 2.729 59 Y HA 0.076 4.597 4.550 -0.048 0.000 0.331 59 Y C -0.281 175.653 175.900 0.056 0.000 1.208 59 Y CA 0.334 58.473 58.100 0.064 0.000 1.521 59 Y CB -0.015 38.501 38.460 0.093 0.000 1.233 59 Y HN 0.225 nan 8.280 nan 0.000 0.539 60 S N 9.346 124.828 115.700 -0.363 0.000 2.259 60 S HA 0.190 4.630 4.470 -0.049 0.000 0.181 60 S C -1.742 172.603 174.600 -0.424 0.000 1.589 60 S CA -0.870 57.118 58.200 -0.354 0.000 1.234 60 S CB 1.113 64.234 63.200 -0.132 0.000 1.119 60 S HN 0.671 nan 8.310 nan 0.000 0.458 61 P HA -0.111 nan 4.420 nan 0.000 0.218 61 P C 0.252 177.442 177.300 -0.184 0.000 1.146 61 P CA 1.067 63.922 63.100 -0.407 0.000 0.813 61 P CB 0.109 31.572 31.700 -0.395 0.000 0.778 62 N N -0.171 118.432 118.700 -0.161 0.000 2.378 62 N HA 0.135 4.845 4.740 -0.049 0.000 0.243 62 N C -0.190 175.280 175.510 -0.068 0.000 1.137 62 N CA 0.273 53.267 53.050 -0.092 0.000 0.862 62 N CB 0.407 38.847 38.487 -0.078 0.000 1.116 62 N HN 0.075 nan 8.380 nan 0.000 0.499 63 S N 0.464 116.123 115.700 -0.068 0.000 2.564 63 S HA 0.528 4.968 4.470 -0.049 0.000 0.274 63 S C -2.596 171.992 174.600 -0.019 0.000 1.124 63 S CA -0.879 57.298 58.200 -0.038 0.000 0.869 63 S CB 2.452 65.630 63.200 -0.036 0.000 1.105 63 S HN -0.031 nan 8.310 nan 0.000 0.472 64 P HA 0.356 nan 4.420 nan 0.000 0.271 64 P C -0.985 176.333 177.300 0.030 0.000 1.218 64 P CA -0.223 62.885 63.100 0.013 0.000 0.780 64 P CB 0.338 32.046 31.700 0.013 0.000 0.901 65 A N 2.867 125.717 122.820 0.049 0.000 2.366 65 A HA 0.356 4.646 4.320 -0.049 0.000 0.249 65 A C -0.185 177.435 177.584 0.059 0.000 1.084 65 A CA 0.005 52.086 52.037 0.073 0.000 0.794 65 A CB 0.087 19.145 19.000 0.096 0.000 1.034 65 A HN 0.473 nan 8.150 nan 0.000 0.491 66 Q N 0.156 119.995 119.800 0.065 0.000 2.372 66 Q HA 0.422 4.732 4.340 -0.049 0.000 0.273 66 Q C -2.769 173.272 176.000 0.069 0.000 1.078 66 Q CA -2.007 53.830 55.803 0.057 0.000 0.806 66 Q CB 1.462 30.228 28.738 0.048 0.000 1.332 66 Q HN 0.412 nan 8.270 nan 0.000 0.435 67 P HA -0.025 nan 4.420 nan 0.000 0.266 67 P C -0.524 176.836 177.300 0.101 0.000 1.195 67 P CA 0.029 63.183 63.100 0.090 0.000 0.768 67 P CB 0.522 32.267 31.700 0.075 0.000 0.838 68 Q N 2.008 121.896 119.800 0.147 0.000 2.293 68 Q HA 0.226 4.536 4.340 -0.049 0.000 0.263 68 Q C -0.085 176.007 176.000 0.154 0.000 1.002 68 Q CA 0.185 56.081 55.803 0.156 0.000 0.910 68 Q CB -0.104 28.754 28.738 0.200 0.000 1.185 68 Q HN 0.484 nan 8.270 nan 0.000 0.401 69 T N 0.629 115.241 114.554 0.097 0.000 2.913 69 T HA 0.726 5.047 4.350 -0.049 0.000 0.287 69 T C 0.113 174.853 174.700 0.065 0.000 1.008 69 T CA -0.567 61.569 62.100 0.061 0.000 1.067 69 T CB 1.194 70.084 68.868 0.037 0.000 0.996 69 T HN 0.701 nan 8.240 nan 0.000 0.513 70 A N 1.017 123.854 122.820 0.029 0.000 2.565 70 A HA 0.487 4.777 4.320 -0.049 0.000 0.237 70 A C 1.700 179.304 177.584 0.033 0.000 1.053 70 A CA 0.276 52.328 52.037 0.025 0.000 0.755 70 A CB -1.380 17.611 19.000 -0.014 0.000 0.980 70 A HN 2.407 nan 8.150 nan 0.000 0.506 71 G N 1.063 109.887 108.800 0.041 0.000 2.179 71 G HA2 -0.099 3.832 3.960 -0.049 0.000 0.260 71 G HA3 -0.099 3.832 3.960 -0.049 0.000 0.260 71 G C 0.506 175.426 174.900 0.033 0.000 0.977 71 G CA 1.290 46.409 45.100 0.031 0.000 0.641 71 G HN 2.510 nan 8.290 nan 0.000 0.533 72 T N -1.963 112.619 114.554 0.048 0.000 2.901 72 T HA 0.838 5.158 4.350 -0.049 0.000 0.293 72 T C -0.592 174.133 174.700 0.042 0.000 1.084 72 T CA -0.807 61.318 62.100 0.041 0.000 1.008 72 T CB 2.963 71.856 68.868 0.043 0.000 1.170 72 T HN 0.755 nan 8.240 nan 0.000 0.509 73 L N 0.361 121.597 121.223 0.023 0.000 2.469 73 L HA 0.595 4.905 4.340 -0.049 0.000 0.256 73 L C -0.533 176.344 176.870 0.011 0.000 1.006 73 L CA -1.032 53.809 54.840 0.001 0.000 0.832 73 L CB 2.942 44.985 42.059 -0.028 0.000 1.421 73 L HN 0.791 nan 8.230 nan 0.000 0.410 74 T N 2.397 116.953 114.554 0.004 0.000 2.795 74 T HA 0.561 4.881 4.350 -0.049 0.000 0.282 74 T C -0.782 173.929 174.700 0.018 0.000 0.980 74 T CA -0.273 61.850 62.100 0.038 0.000 1.012 74 T CB 1.487 70.397 68.868 0.070 0.000 0.936 74 T HN 0.230 nan 8.240 nan 0.000 0.457 75 L N 4.600 125.856 121.223 0.055 0.000 2.313 75 L HA 0.665 4.975 4.340 -0.049 0.000 0.283 75 L C -1.196 175.730 176.870 0.093 0.000 1.013 75 L CA -0.975 53.891 54.840 0.043 0.000 0.816 75 L CB 1.358 43.443 42.059 0.044 0.000 1.236 75 L HN 0.497 nan 8.230 nan 0.000 0.419 76 L N 8.553 129.796 121.223 0.034 0.000 2.283 76 L HA 0.641 4.951 4.340 -0.049 0.000 0.281 76 L C -2.439 174.466 176.870 0.058 0.000 1.033 76 L CA -2.306 52.575 54.840 0.068 0.000 0.848 76 L CB 0.607 42.608 42.059 -0.096 0.000 1.226 76 L HN 0.438 nan 8.230 nan 0.000 0.429 77 P HA 0.114 nan 4.420 nan 0.000 0.268 77 P C -1.080 176.274 177.300 0.090 0.000 1.204 77 P CA 0.056 63.208 63.100 0.087 0.000 0.768 77 P CB 1.388 33.138 31.700 0.084 0.000 0.842 78 V N 2.908 122.893 119.914 0.119 0.000 2.612 78 V HA 0.450 4.540 4.120 -0.049 0.000 0.301 78 V C 0.309 176.557 176.094 0.255 0.000 1.059 78 V CA -0.987 61.396 62.300 0.140 0.000 0.886 78 V CB 1.703 33.555 31.823 0.047 0.000 1.007 78 V HN 0.739 nan 8.190 nan 0.000 0.426 79 A N 5.500 128.437 122.820 0.195 0.000 2.440 79 A HA 0.685 4.975 4.320 -0.049 0.000 0.251 79 A C -0.138 177.562 177.584 0.195 0.000 1.089 79 A CA -0.152 51.978 52.037 0.154 0.000 0.779 79 A CB 0.218 19.270 19.000 0.087 0.000 1.022 79 A HN 0.832 nan 8.150 nan 0.000 0.492 80 L N 2.062 123.267 121.223 -0.030 0.000 2.464 80 L HA 0.215 4.525 4.340 -0.049 0.000 0.264 80 L C 1.493 178.329 176.870 -0.057 0.000 1.199 80 L CA -0.714 53.977 54.840 -0.248 0.000 0.818 80 L CB 0.497 42.331 42.059 -0.375 0.000 1.102 80 L HN 0.791 nan 8.230 nan 0.000 0.473 81 R N 1.445 121.926 120.500 -0.031 0.000 2.112 81 R HA 0.309 4.620 4.340 -0.049 0.000 0.216 81 R C 0.002 176.291 176.300 -0.019 0.000 1.080 81 R CA 0.556 56.666 56.100 0.016 0.000 0.996 81 R CB -0.247 30.098 30.300 0.076 0.000 0.902 81 R HN 0.671 nan 8.270 nan 0.000 0.449 82 A N 1.622 124.408 122.820 -0.056 0.000 2.556 82 A HA 0.600 4.891 4.320 -0.049 0.000 0.294 82 A C -2.623 174.911 177.584 -0.083 0.000 1.091 82 A CA -1.613 50.391 52.037 -0.054 0.000 0.704 82 A CB 1.591 20.569 19.000 -0.036 0.000 1.300 82 A HN -0.126 nan 8.150 nan 0.000 0.406 83 P HA 0.237 nan 4.420 nan 0.000 0.266 83 P C -0.551 176.703 177.300 -0.076 0.000 1.195 83 P CA 0.275 63.334 63.100 -0.068 0.000 0.768 83 P CB 0.627 32.299 31.700 -0.047 0.000 0.838 84 V N 3.412 123.276 119.914 -0.084 0.000 2.547 84 V HA 0.384 4.474 4.120 -0.049 0.000 0.299 84 V C 0.434 176.494 176.094 -0.056 0.000 1.040 84 V CA -0.097 62.155 62.300 -0.080 0.000 0.913 84 V CB 1.870 33.631 31.823 -0.103 0.000 0.992 84 V HN 0.587 nan 8.190 nan 0.000 0.449 85 T N 3.689 118.214 114.554 -0.048 0.000 2.847 85 T HA 0.578 4.898 4.350 -0.049 0.000 0.291 85 T C 0.102 174.782 174.700 -0.033 0.000 0.998 85 T CA -0.262 61.816 62.100 -0.036 0.000 0.967 85 T CB 1.438 70.286 68.868 -0.033 0.000 0.954 85 T HN 0.966 nan 8.240 nan 0.000 0.441 86 A N 2.009 124.815 122.820 -0.024 0.000 2.567 86 A HA 0.496 4.787 4.320 -0.049 0.000 0.240 86 A C 1.613 179.186 177.584 -0.017 0.000 1.053 86 A CA 0.748 52.776 52.037 -0.016 0.000 0.755 86 A CB -0.809 18.187 19.000 -0.008 0.000 0.978 86 A HN 1.738 nan 8.150 nan 0.000 0.507 87 G N -0.114 108.676 108.800 -0.017 0.000 2.217 87 G HA2 0.182 4.112 3.960 -0.049 0.000 0.246 87 G HA3 0.182 4.112 3.960 -0.049 0.000 0.246 87 G C 0.376 175.254 174.900 -0.037 0.000 0.990 87 G CA 0.893 45.981 45.100 -0.020 0.000 0.627 87 G HN 2.137 nan 8.290 nan 0.000 0.522 88 Q N 0.462 120.235 119.800 -0.045 0.000 2.331 88 Q HA 0.825 5.136 4.340 -0.049 0.000 0.267 88 Q C 0.038 175.991 176.000 -0.079 0.000 1.006 88 Q CA -0.611 55.157 55.803 -0.059 0.000 0.818 88 Q CB 1.133 29.844 28.738 -0.046 0.000 1.276 88 Q HN 0.866 nan 8.270 nan 0.000 0.450 89 L N 1.529 122.685 121.223 -0.112 0.000 2.380 89 L HA 0.699 5.010 4.340 -0.049 0.000 0.273 89 L C 0.504 177.315 176.870 -0.098 0.000 1.138 89 L CA -0.638 54.118 54.840 -0.140 0.000 0.832 89 L CB 1.526 43.443 42.059 -0.238 0.000 1.124 89 L HN 0.853 nan 8.230 nan 0.000 0.454 90 A N 3.121 125.890 122.820 -0.086 0.000 2.363 90 A HA 0.441 4.731 4.320 -0.049 0.000 0.296 90 A C 0.758 178.309 177.584 -0.055 0.000 1.237 90 A CA -0.559 51.441 52.037 -0.061 0.000 0.773 90 A CB 1.270 20.237 19.000 -0.055 0.000 1.153 90 A HN 0.539 nan 8.150 nan 0.000 0.473 91 V N 1.996 121.881 119.914 -0.048 0.000 2.277 91 V HA -0.250 3.840 4.120 -0.049 0.000 0.253 91 V C 2.492 178.568 176.094 -0.031 0.000 1.067 91 V CA 2.469 64.741 62.300 -0.047 0.000 1.047 91 V CB -0.448 31.358 31.823 -0.028 0.000 0.649 91 V HN 0.863 nan 8.190 nan 0.000 0.447 92 E N 0.022 120.236 120.200 0.022 0.000 2.209 92 E HA -0.170 4.150 4.350 -0.049 0.000 0.196 92 E C 1.935 178.599 176.600 0.107 0.000 0.993 92 E CA 0.784 57.249 56.400 0.110 0.000 0.819 92 E CB -0.537 29.219 29.700 0.094 0.000 0.745 92 E HN 0.584 nan 8.360 nan 0.000 0.477 93 N N 0.312 119.031 118.700 0.031 0.000 2.571 93 N HA -0.060 4.651 4.740 -0.049 0.000 0.189 93 N C 1.611 177.164 175.510 0.071 0.000 1.154 93 N CA 0.760 53.843 53.050 0.055 0.000 0.907 93 N CB -0.220 38.249 38.487 -0.029 0.000 0.977 93 N HN 0.224 nan 8.380 nan 0.000 0.449 94 G N 0.176 108.939 108.800 -0.061 0.000 2.422 94 G HA2 -0.221 3.709 3.960 -0.049 0.000 0.218 94 G HA3 -0.221 3.709 3.960 -0.049 0.000 0.218 94 G C 1.279 176.050 174.900 -0.215 0.000 1.146 94 G CA 0.538 45.523 45.100 -0.190 0.000 0.769 94 G HN 0.437 nan 8.290 nan 0.000 0.547 95 H N -1.100 117.969 119.070 -0.002 0.000 2.389 95 H HA -0.094 4.434 4.556 -0.048 0.000 0.299 95 H C 2.149 177.488 175.328 0.018 0.000 1.081 95 H CA 1.347 57.397 56.048 0.003 0.000 1.345 95 H CB -0.334 29.445 29.762 0.028 0.000 1.393 95 H HN 0.527 nan 8.280 nan 0.000 0.520 96 Y N 1.885 122.216 120.300 0.051 0.000 2.145 96 Y HA -0.217 4.303 4.550 -0.050 0.000 0.286 96 Y C 2.439 178.316 175.900 -0.038 0.000 1.145 96 Y CA 1.224 59.331 58.100 0.012 0.000 1.148 96 Y CB -0.637 37.824 38.460 0.001 0.000 0.981 96 Y HN -0.138 nan 8.280 nan 0.000 0.507 97 V N -0.251 119.571 119.914 -0.153 0.000 2.255 97 V HA -0.350 3.740 4.120 -0.049 0.000 0.247 97 V C 2.414 178.280 176.094 -0.380 0.000 1.051 97 V CA 2.014 64.118 62.300 -0.325 0.000 1.018 97 V CB -0.996 30.688 31.823 -0.232 0.000 0.641 97 V HN 0.420 nan 8.190 nan 0.000 0.445 98 V N -0.320 119.390 119.914 -0.339 0.000 2.407 98 V HA -0.296 3.794 4.120 -0.049 0.000 0.248 98 V C 2.411 178.420 176.094 -0.141 0.000 1.055 98 V CA 2.253 64.352 62.300 -0.336 0.000 1.049 98 V CB -0.638 31.056 31.823 -0.215 0.000 0.662 98 V HN 0.648 nan 8.190 nan 0.000 0.455 99 E N 0.550 120.691 120.200 -0.099 0.000 2.058 99 E HA -0.268 4.052 4.350 -0.049 0.000 0.194 99 E C 2.353 178.909 176.600 -0.073 0.000 0.997 99 E CA 2.119 58.498 56.400 -0.035 0.000 0.801 99 E CB -0.171 29.512 29.700 -0.028 0.000 0.746 99 E HN 0.819 nan 8.360 nan 0.000 0.450 100 T N -0.673 113.744 114.554 -0.229 0.000 2.746 100 T HA -0.148 4.172 4.350 -0.049 0.000 0.267 100 T C 2.033 176.712 174.700 -0.035 0.000 1.039 100 T CA 1.220 63.206 62.100 -0.191 0.000 1.142 100 T CB -0.517 68.146 68.868 -0.342 0.000 0.866 100 T HN 0.140 nan 8.240 nan 0.000 0.444 101 L N 1.155 122.360 121.223 -0.030 0.000 2.012 101 L HA -0.040 4.270 4.340 -0.049 0.000 0.210 101 L C 3.416 180.557 176.870 0.451 0.000 1.073 101 L CA 1.483 56.430 54.840 0.179 0.000 0.748 101 L CB -0.982 40.960 42.059 -0.195 0.000 0.891 101 L HN 0.424 nan 8.230 nan 0.000 0.431 102 A N 0.272 123.331 122.820 0.398 0.000 1.877 102 A HA -0.258 4.032 4.320 -0.049 0.000 0.216 102 A C 2.359 180.086 177.584 0.238 0.000 1.186 102 A CA 1.945 54.234 52.037 0.420 0.000 0.620 102 A CB -0.507 18.694 19.000 0.335 0.000 0.822 102 A HN 0.301 nan 8.150 nan 0.000 0.443 103 R N 0.133 120.723 120.500 0.151 0.000 2.081 103 R HA -0.008 4.303 4.340 -0.049 0.000 0.235 103 R C 2.133 178.500 176.300 0.111 0.000 1.131 103 R CA 1.949 58.113 56.100 0.107 0.000 0.960 103 R CB -0.834 29.506 30.300 0.067 0.000 0.856 103 R HN 0.389 nan 8.270 nan 0.000 0.436 104 A N -0.186 122.684 122.820 0.083 0.000 1.877 104 A HA -0.188 4.102 4.320 -0.049 0.000 0.216 104 A C 2.633 180.199 177.584 -0.029 0.000 1.186 104 A CA 1.577 53.620 52.037 0.009 0.000 0.620 104 A CB -1.430 17.543 19.000 -0.045 0.000 0.822 104 A HN 0.606 nan 8.150 nan 0.000 0.443 105 C N -0.142 119.183 119.300 0.043 0.000 2.413 105 C HA -0.145 4.285 4.460 -0.049 0.000 0.276 105 C C 2.295 177.213 174.990 -0.121 0.000 1.236 105 C CA 1.653 60.619 59.018 -0.087 0.000 1.735 105 C CB -1.363 26.568 27.740 0.318 0.000 2.031 105 C HN 0.649 nan 8.230 nan 0.000 0.474 106 D N 0.148 120.559 120.400 0.018 0.000 2.144 106 D HA -0.027 4.583 4.640 -0.049 0.000 0.199 106 D C 2.353 178.614 176.300 -0.064 0.000 0.984 106 D CA 1.708 55.709 54.000 0.001 0.000 0.834 106 D CB -0.918 39.907 40.800 0.040 0.000 0.955 106 D HN 0.675 nan 8.370 nan 0.000 0.465 107 G N 0.108 108.887 108.800 -0.035 0.000 2.422 107 G HA2 -0.250 3.680 3.960 -0.049 0.000 0.218 107 G HA3 -0.250 3.680 3.960 -0.049 0.000 0.218 107 G C 1.875 176.622 174.900 -0.256 0.000 1.146 107 G CA 0.839 45.814 45.100 -0.209 0.000 0.769 107 G HN 0.320 nan 8.290 nan 0.000 0.547 108 C N 0.140 119.309 119.300 -0.219 0.000 2.440 108 C HA 0.152 4.582 4.460 -0.049 0.000 0.278 108 C C 2.858 177.699 174.990 -0.249 0.000 1.295 108 C CA 0.352 59.121 59.018 -0.414 0.000 1.738 108 C CB -0.921 26.044 27.740 -1.291 0.000 1.987 108 C HN 0.423 nan 8.230 nan 0.000 0.492 109 L N 1.236 122.354 121.223 -0.175 0.000 2.156 109 L HA -0.056 4.254 4.340 -0.049 0.000 0.208 109 L C 1.863 178.724 176.870 -0.015 0.000 1.095 109 L CA 1.111 55.961 54.840 0.016 0.000 0.770 109 L CB -0.595 41.502 42.059 0.062 0.000 0.914 109 L HN 0.398 nan 8.230 nan 0.000 0.439 110 N N 0.216 118.870 118.700 -0.076 0.000 2.467 110 N HA 0.018 4.729 4.740 -0.049 0.000 0.184 110 N C 1.442 176.891 175.510 -0.102 0.000 1.106 110 N CA 1.012 54.014 53.050 -0.081 0.000 0.892 110 N CB 0.477 38.901 38.487 -0.105 0.000 0.969 110 N HN 0.374 nan 8.380 nan 0.000 0.454 111 G N 0.908 109.635 108.800 -0.121 0.000 2.157 111 G HA2 -0.302 3.628 3.960 -0.049 0.000 0.248 111 G HA3 -0.302 3.628 3.960 -0.049 0.000 0.248 111 G C 0.776 175.564 174.900 -0.187 0.000 0.979 111 G CA 0.381 45.417 45.100 -0.106 0.000 0.650 111 G HN 0.418 nan 8.290 nan 0.000 0.529 112 E N -1.112 118.855 120.200 -0.388 0.000 2.152 112 E HA 0.143 4.463 4.350 -0.049 0.000 0.192 112 E C 0.198 176.423 176.600 -0.625 0.000 0.983 112 E CA 0.725 56.747 56.400 -0.631 0.000 0.818 112 E CB 0.077 29.061 29.700 -1.194 0.000 0.758 112 E HN 0.539 nan 8.360 nan 0.000 0.467 113 F N -1.320 118.586 119.950 -0.074 0.000 2.551 113 F HA 0.457 4.954 4.527 -0.050 0.000 0.316 113 F C 0.659 176.408 175.800 -0.085 0.000 1.089 113 F CA -1.116 56.825 58.000 -0.099 0.000 0.915 113 F CB 1.382 40.276 39.000 -0.178 0.000 1.186 113 F HN -0.239 nan 8.300 nan 0.000 0.456 114 A N 1.235 124.137 122.820 0.136 0.000 2.132 114 A HA 0.693 4.983 4.320 -0.049 0.000 0.213 114 A C 0.660 178.282 177.584 0.063 0.000 1.154 114 A CA 0.970 53.051 52.037 0.074 0.000 0.753 114 A CB -0.240 18.794 19.000 0.057 0.000 0.826 114 A HN 0.920 nan 8.150 nan 0.000 0.469 115 A N -1.479 121.366 122.820 0.040 0.000 2.601 115 A HA 0.609 4.899 4.320 -0.049 0.000 0.291 115 A C -1.855 175.691 177.584 -0.063 0.000 1.075 115 A CA -0.451 51.597 52.037 0.018 0.000 0.671 115 A CB 0.683 19.682 19.000 -0.002 0.000 1.277 115 A HN 0.955 nan 8.150 nan 0.000 0.417 116 L N 0.984 122.171 121.223 -0.061 0.000 2.381 116 L HA 0.863 5.173 4.340 -0.049 0.000 0.274 116 L C -1.768 175.047 176.870 -0.092 0.000 0.988 116 L CA -0.578 54.176 54.840 -0.143 0.000 0.824 116 L CB 1.102 43.011 42.059 -0.249 0.000 1.263 116 L HN 0.502 nan 8.230 nan 0.000 0.410 117 I N 3.888 124.402 120.570 -0.093 0.000 2.418 117 I HA 0.532 4.673 4.170 -0.049 0.000 0.287 117 I C 0.107 176.183 176.117 -0.069 0.000 1.008 117 I CA -0.157 61.102 61.300 -0.069 0.000 1.104 117 I CB 2.143 40.142 38.000 -0.002 0.000 1.264 117 I HN 0.733 nan 8.210 nan 0.000 0.438 118 T N 2.027 116.471 114.554 -0.182 0.000 2.867 118 T HA 0.818 5.139 4.350 -0.049 0.000 0.282 118 T C 0.290 174.747 174.700 -0.406 0.000 1.000 118 T CA -0.799 61.166 62.100 -0.225 0.000 1.042 118 T CB 1.557 70.152 68.868 -0.455 0.000 0.973 118 T HN 0.682 nan 8.240 nan 0.000 0.465 119 G N 2.283 110.984 108.800 -0.165 0.000 2.522 119 G HA2 0.658 4.588 3.960 -0.049 0.000 0.304 119 G HA3 0.658 4.588 3.960 -0.049 0.000 0.304 119 G C -2.613 172.272 174.900 -0.025 0.000 1.210 119 G CA -1.937 43.066 45.100 -0.162 0.000 0.960 119 G HN 0.716 nan 8.290 nan 0.000 0.497 120 P HA 0.253 nan 4.420 nan 0.000 0.271 120 P C -0.222 177.153 177.300 0.125 0.000 1.218 120 P CA 0.019 63.168 63.100 0.083 0.000 0.780 120 P CB 1.447 33.190 31.700 0.071 0.000 0.901 121 V N -0.126 119.848 119.914 0.100 0.000 2.914 121 V HA 0.477 4.567 4.120 -0.049 0.000 0.314 121 V C -0.429 175.670 176.094 0.009 0.000 1.084 121 V CA -0.846 61.451 62.300 -0.005 0.000 0.963 121 V CB 1.959 33.654 31.823 -0.213 0.000 1.025 121 V HN 0.661 nan 8.190 nan 0.000 0.432 122 H N 2.644 121.659 119.070 -0.092 0.000 2.640 122 H HA 0.444 4.976 4.556 -0.041 0.000 0.297 122 H C 0.608 175.872 175.328 -0.106 0.000 1.073 122 H CA -0.175 55.833 56.048 -0.067 0.000 1.305 122 H CB 1.639 31.370 29.762 -0.052 0.000 1.404 122 H HN 0.856 nan 8.280 nan 0.000 0.459 123 K N 2.854 123.134 120.400 -0.201 0.000 2.057 123 K HA -0.100 4.191 4.320 -0.049 0.000 0.207 123 K C 2.042 178.626 176.600 -0.026 0.000 1.049 123 K CA 1.102 57.358 56.287 -0.051 0.000 0.931 123 K CB 0.036 32.540 32.500 0.006 0.000 0.714 123 K HN 0.710 nan 8.250 nan 0.000 0.440 124 G N 1.501 110.244 108.800 -0.095 0.000 2.545 124 G HA2 -0.309 3.621 3.960 -0.049 0.000 0.217 124 G HA3 -0.309 3.621 3.960 -0.049 0.000 0.217 124 G C 1.517 176.516 174.900 0.165 0.000 1.218 124 G CA 1.032 46.200 45.100 0.113 0.000 0.787 124 G HN 0.226 nan 8.290 nan 0.000 0.571 125 V N 0.904 120.992 119.914 0.290 0.000 2.568 125 V HA -0.129 3.962 4.120 -0.049 0.000 0.253 125 V C 2.688 178.746 176.094 -0.061 0.000 1.072 125 V CA 1.802 64.119 62.300 0.030 0.000 1.084 125 V CB -0.276 31.501 31.823 -0.076 0.000 0.676 125 V HN 0.473 nan 8.190 nan 0.000 0.469 126 I N -0.043 120.469 120.570 -0.095 0.000 2.406 126 I HA -0.134 4.006 4.170 -0.049 0.000 0.249 126 I C 2.291 178.328 176.117 -0.133 0.000 1.122 126 I CA 1.327 62.495 61.300 -0.221 0.000 1.431 126 I CB -0.496 37.237 38.000 -0.445 0.000 1.087 126 I HN 0.350 nan 8.210 nan 0.000 0.424 127 N N 0.838 119.512 118.700 -0.042 0.000 2.188 127 N HA -0.159 4.552 4.740 -0.049 0.000 0.184 127 N C 1.221 176.721 175.510 -0.017 0.000 1.018 127 N CA 1.264 54.312 53.050 -0.002 0.000 0.858 127 N CB -0.236 38.268 38.487 0.028 0.000 0.989 127 N HN 0.300 nan 8.380 nan 0.000 0.426 128 D N 0.983 121.370 120.400 -0.022 0.000 2.263 128 D HA -0.043 4.567 4.640 -0.049 0.000 0.208 128 D C 1.470 177.747 176.300 -0.039 0.000 0.971 128 D CA 0.405 54.394 54.000 -0.019 0.000 0.867 128 D CB -0.103 40.688 40.800 -0.015 0.000 0.929 128 D HN 0.226 nan 8.370 nan 0.000 0.492 129 A N -0.440 122.320 122.820 -0.101 0.000 2.238 129 A HA 0.409 4.699 4.320 -0.049 0.000 0.208 129 A C 1.690 179.222 177.584 -0.088 0.000 1.177 129 A CA 0.958 52.889 52.037 -0.177 0.000 0.804 129 A CB -0.132 18.578 19.000 -0.483 0.000 0.823 129 A HN 0.228 nan 8.150 nan 0.000 0.482 130 G N -0.892 107.890 108.800 -0.031 0.000 2.130 130 G HA2 -0.180 3.750 3.960 -0.049 0.000 0.216 130 G HA3 -0.180 3.750 3.960 -0.049 0.000 0.216 130 G C -0.111 174.814 174.900 0.043 0.000 0.999 130 G CA 0.158 45.277 45.100 0.032 0.000 0.686 130 G HN 0.517 nan 8.290 nan 0.000 0.515 131 I N 0.912 121.484 120.570 0.004 0.000 2.420 131 I HA 0.302 4.442 4.170 -0.049 0.000 0.282 131 I C -2.318 173.855 176.117 0.093 0.000 1.019 131 I CA -2.468 58.861 61.300 0.048 0.000 1.130 131 I CB 2.090 40.086 38.000 -0.007 0.000 1.262 131 I HN -0.183 nan 8.210 nan 0.000 0.454 132 P HA 0.069 nan 4.420 nan 0.000 0.263 132 P C -1.025 176.402 177.300 0.212 0.000 1.195 132 P CA 0.419 63.590 63.100 0.118 0.000 0.762 132 P CB 0.173 31.922 31.700 0.083 0.000 0.799 133 F N 2.557 122.497 119.950 -0.017 0.000 2.623 133 F HA 0.287 4.786 4.527 -0.046 0.000 0.323 133 F C 0.393 176.159 175.800 -0.056 0.000 1.158 133 F CA -0.258 57.719 58.000 -0.037 0.000 1.030 133 F CB 1.494 40.432 39.000 -0.104 0.000 1.280 133 F HN 0.264 nan 8.300 nan 0.000 0.474 134 T N 1.104 115.382 114.554 -0.459 0.000 3.040 134 T HA 0.677 4.998 4.350 -0.049 0.000 0.266 134 T C 0.424 174.883 174.700 -0.402 0.000 1.005 134 T CA 0.087 62.014 62.100 -0.288 0.000 0.906 134 T CB 0.157 68.930 68.868 -0.160 0.000 1.082 134 T HN 1.450 nan 8.240 nan 0.000 0.531 135 G N 0.028 108.248 108.800 -0.967 0.000 2.333 135 G HA2 0.185 4.116 3.960 -0.049 0.000 0.330 135 G HA3 0.185 4.116 3.960 -0.049 0.000 0.330 135 G C -0.350 174.118 174.900 -0.720 0.000 1.465 135 G CA -0.401 44.331 45.100 -0.613 0.000 0.996 135 G HN 0.194 nan 8.290 nan 0.000 0.655 136 H N -0.197 118.728 119.070 -0.241 0.000 2.319 136 H HA -0.067 4.458 4.556 -0.052 0.000 0.299 136 H C 2.949 178.119 175.328 -0.263 0.000 1.092 136 H CA 2.857 58.735 56.048 -0.283 0.000 1.302 136 H CB 0.014 29.737 29.762 -0.066 0.000 1.373 136 H HN 0.515 nan 8.280 nan 0.000 0.497 137 T N 0.688 115.295 114.554 0.089 0.000 2.607 137 T HA -0.203 4.117 4.350 -0.049 0.000 0.267 137 T C 1.798 176.525 174.700 0.045 0.000 1.049 137 T CA 1.912 64.082 62.100 0.117 0.000 1.162 137 T CB -0.272 68.653 68.868 0.094 0.000 0.863 137 T HN 0.394 nan 8.240 nan 0.000 0.424 138 E N 0.441 120.610 120.200 -0.051 0.000 2.110 138 E HA -0.005 4.316 4.350 -0.049 0.000 0.193 138 E C 1.696 178.257 176.600 -0.065 0.000 0.988 138 E CA 0.589 56.948 56.400 -0.068 0.000 0.804 138 E CB -0.495 29.131 29.700 -0.123 0.000 0.745 138 E HN 0.517 nan 8.360 nan 0.000 0.458 139 F N -0.002 119.765 119.950 -0.306 0.000 2.102 139 F HA -0.194 4.301 4.527 -0.053 0.000 0.298 139 F C 1.605 177.362 175.800 -0.072 0.000 1.105 139 F CA 1.325 59.173 58.000 -0.253 0.000 1.239 139 F CB -0.111 38.665 39.000 -0.374 0.000 0.991 139 F HN -0.036 nan 8.300 nan 0.000 0.474 140 F N 0.814 120.883 119.950 0.199 0.000 2.206 140 F HA -0.066 4.432 4.527 -0.047 0.000 0.298 140 F C 2.545 178.350 175.800 0.009 0.000 1.090 140 F CA 1.305 59.385 58.000 0.134 0.000 1.323 140 F CB -1.371 37.789 39.000 0.267 0.000 1.028 140 F HN 0.127 nan 8.300 nan 0.000 0.492 141 E N 0.450 120.745 120.200 0.157 0.000 2.058 141 E HA -0.261 4.059 4.350 -0.049 0.000 0.194 141 E C 2.270 178.875 176.600 0.008 0.000 0.997 141 E CA 1.546 57.981 56.400 0.058 0.000 0.801 141 E CB -0.204 29.513 29.700 0.028 0.000 0.746 141 E HN 0.485 nan 8.360 nan 0.000 0.450 142 E N 0.603 120.778 120.200 -0.041 0.000 2.046 142 E HA -0.213 4.107 4.350 -0.049 0.000 0.190 142 E C 2.318 178.860 176.600 -0.095 0.000 0.982 142 E CA 0.740 57.094 56.400 -0.076 0.000 0.800 142 E CB -0.118 29.518 29.700 -0.105 0.000 0.756 142 E HN 0.139 nan 8.360 nan 0.000 0.449 143 R N 0.042 120.437 120.500 -0.176 0.000 2.096 143 R HA -0.039 4.271 4.340 -0.049 0.000 0.235 143 R C 2.198 178.501 176.300 0.005 0.000 1.127 143 R CA 1.544 57.559 56.100 -0.141 0.000 0.968 143 R CB -0.005 30.136 30.300 -0.266 0.000 0.861 143 R HN 0.032 nan 8.270 nan 0.000 0.440 144 S N 0.540 116.282 115.700 0.071 0.000 2.522 144 S HA -0.019 4.421 4.470 -0.049 0.000 0.227 144 S C 0.066 174.692 174.600 0.042 0.000 0.986 144 S CA 0.305 58.568 58.200 0.104 0.000 0.929 144 S CB 0.225 63.500 63.200 0.126 0.000 0.769 144 S HN 0.368 nan 8.310 nan 0.000 0.529 145 Q N -0.505 119.303 119.800 0.013 0.000 2.481 145 Q HA -0.197 4.114 4.340 -0.049 0.000 0.272 145 Q C 0.030 176.027 176.000 -0.005 0.000 1.157 145 Q CA 0.342 56.145 55.803 -0.000 0.000 0.935 145 Q CB -2.054 26.686 28.738 0.003 0.000 1.338 145 Q HN 0.604 nan 8.270 nan 0.000 0.494 146 A N 0.641 123.456 122.820 -0.008 0.000 2.388 146 A HA 0.246 4.536 4.320 -0.049 0.000 0.257 146 A C 1.045 178.618 177.584 -0.019 0.000 1.095 146 A CA 0.322 52.346 52.037 -0.022 0.000 0.791 146 A CB 0.753 19.731 19.000 -0.036 0.000 1.029 146 A HN 0.349 nan 8.150 nan 0.000 0.489 147 K N 0.462 120.848 120.400 -0.024 0.000 2.063 147 K HA -0.134 4.157 4.320 -0.049 0.000 0.208 147 K C 0.477 177.067 176.600 -0.015 0.000 1.048 147 K CA 1.989 58.264 56.287 -0.020 0.000 0.928 147 K CB -0.085 32.400 32.500 -0.024 0.000 0.713 147 K HN 0.693 nan 8.250 nan 0.000 0.442 148 K N -0.322 120.068 120.400 -0.017 0.000 2.589 148 K HA 0.197 4.487 4.320 -0.049 0.000 0.265 148 K C -1.476 175.118 176.600 -0.009 0.000 0.935 148 K CA -0.782 55.499 56.287 -0.009 0.000 0.850 148 K CB 1.892 34.389 32.500 -0.004 0.000 1.372 148 K HN -0.049 nan 8.250 nan 0.000 0.420 149 V N 0.152 120.065 119.914 -0.002 0.000 2.960 149 V HA 0.883 4.973 4.120 -0.049 0.000 0.315 149 V C -0.769 175.330 176.094 0.009 0.000 1.087 149 V CA -0.596 61.706 62.300 0.002 0.000 0.982 149 V CB 1.693 33.523 31.823 0.011 0.000 1.039 149 V HN 0.537 nan 8.190 nan 0.000 0.437 154 A N 2.136 124.978 122.820 0.037 0.000 2.539 154 A HA 0.963 5.253 4.320 -0.049 0.000 0.296 154 A C -0.175 177.442 177.584 0.054 0.000 1.073 154 A CA 0.239 52.306 52.037 0.049 0.000 0.700 154 A CB 2.081 21.130 19.000 0.082 0.000 1.296 154 A HN 0.765 nan 8.150 nan 0.000 0.405 155 T N -1.487 113.099 114.554 0.053 0.000 2.644 155 T HA 0.573 4.893 4.350 -0.049 0.000 0.253 155 T C -0.543 174.194 174.700 0.061 0.000 0.910 155 T CA -0.673 61.459 62.100 0.053 0.000 1.066 155 T CB 0.475 69.369 68.868 0.043 0.000 1.484 155 T HN 0.468 nan 8.240 nan 0.000 0.560 156 E N 1.871 122.104 120.200 0.055 0.000 2.029 156 E HA 0.376 4.696 4.350 -0.049 0.000 0.276 156 E C 1.114 177.746 176.600 0.053 0.000 1.163 156 E CA 1.045 57.480 56.400 0.057 0.000 0.909 156 E CB 0.046 29.776 29.700 0.049 0.000 1.046 156 E HN 0.974 nan 8.360 nan 0.000 0.406 157 E N 1.604 121.838 120.200 0.057 0.000 4.520 157 E HA -0.257 4.063 4.350 -0.049 0.000 0.303 157 E C 0.205 176.821 176.600 0.027 0.000 0.697 157 E CA 1.247 57.671 56.400 0.040 0.000 1.710 157 E CB -1.663 28.059 29.700 0.036 0.000 1.812 157 E HN 0.289 nan 8.360 nan 0.000 0.436 158 L N 1.983 123.231 121.223 0.041 0.000 2.278 158 L HA 0.619 4.930 4.340 -0.049 0.000 0.287 158 L C 0.122 177.013 176.870 0.035 0.000 1.072 158 L CA -0.269 54.602 54.840 0.051 0.000 0.819 158 L CB 0.850 42.954 42.059 0.075 0.000 1.176 158 L HN 0.383 nan 8.230 nan 0.000 0.435 159 R N 4.226 124.731 120.500 0.007 0.000 2.532 159 R HA 0.718 5.029 4.340 -0.049 0.000 0.297 159 R C -1.515 174.775 176.300 -0.016 0.000 0.984 159 R CA -0.904 55.180 56.100 -0.027 0.000 0.884 159 R CB 2.228 32.452 30.300 -0.127 0.000 1.182 159 R HN 0.370 nan 8.270 nan 0.000 0.442 160 V N 2.175 122.088 119.914 -0.001 0.000 2.444 160 V HA 0.613 4.703 4.120 -0.049 0.000 0.294 160 V C -0.178 175.898 176.094 -0.029 0.000 1.022 160 V CA -0.749 61.556 62.300 0.008 0.000 0.850 160 V CB 1.593 33.453 31.823 0.062 0.000 0.992 160 V HN 0.945 nan 8.190 nan 0.000 0.426 161 A N 5.843 128.637 122.820 -0.044 0.000 2.294 161 A HA 0.944 5.234 4.320 -0.049 0.000 0.330 161 A C -0.814 176.744 177.584 -0.045 0.000 1.133 161 A CA -0.609 51.401 52.037 -0.045 0.000 0.836 161 A CB 0.959 19.929 19.000 -0.050 0.000 1.190 161 A HN 0.786 nan 8.150 nan 0.000 0.492 162 L N 1.288 122.486 121.223 -0.042 0.000 2.341 162 L HA 0.498 4.809 4.340 -0.049 0.000 0.278 162 L C 1.239 178.100 176.870 -0.015 0.000 1.005 162 L CA -0.629 54.189 54.840 -0.037 0.000 0.818 162 L CB 1.940 43.967 42.059 -0.054 0.000 1.259 162 L HN 0.894 nan 8.230 nan 0.000 0.418 163 A N 1.841 124.661 122.820 0.001 0.000 1.968 163 A HA 0.035 4.325 4.320 -0.049 0.000 0.217 163 A C 0.964 178.561 177.584 0.023 0.000 1.169 163 A CA 1.517 53.561 52.037 0.012 0.000 0.638 163 A CB -0.234 18.779 19.000 0.021 0.000 0.812 163 A HN 0.740 nan 8.150 nan 0.000 0.446 164 T N -4.538 110.042 114.554 0.043 0.000 2.906 164 T HA 0.580 4.900 4.350 -0.049 0.000 0.295 164 T C 0.180 174.901 174.700 0.035 0.000 1.075 164 T CA 0.142 62.269 62.100 0.044 0.000 1.005 164 T CB 1.851 70.762 68.868 0.073 0.000 1.136 164 T HN 0.395 nan 8.240 nan 0.000 0.498 165 T N -1.167 113.382 114.554 -0.008 0.000 2.638 165 T HA 0.290 4.610 4.350 -0.049 0.000 0.169 165 T C 0.258 174.906 174.700 -0.087 0.000 0.790 165 T CA -0.324 61.716 62.100 -0.100 0.000 1.151 165 T CB -0.639 68.075 68.868 -0.257 0.000 2.581 165 T HN 0.755 nan 8.240 nan 0.000 0.391 166 H N 1.759 120.869 119.070 0.066 0.000 2.855 166 H HA 0.600 5.086 4.556 -0.117 0.000 0.238 166 H C -0.665 174.648 175.328 -0.026 0.000 1.847 166 H CA -0.490 55.550 56.048 -0.013 0.000 1.368 166 H CB -0.715 29.031 29.762 -0.027 0.000 1.758 166 H HN 0.181 nan 8.280 nan 0.000 0.546 167 L N 1.609 122.874 121.223 0.070 0.000 2.341 167 L HA 0.486 4.796 4.340 -0.049 0.000 0.267 167 L C -2.099 174.775 176.870 0.007 0.000 1.009 167 L CA -2.550 52.308 54.840 0.030 0.000 0.819 167 L CB 1.580 43.650 42.059 0.018 0.000 1.323 167 L HN 0.247 nan 8.230 nan 0.000 0.425 168 P HA 0.031 nan 4.420 nan 0.000 0.267 168 P C 0.507 177.783 177.300 -0.040 0.000 1.200 168 P CA -0.382 62.704 63.100 -0.024 0.000 0.772 168 P CB 0.732 32.417 31.700 -0.025 0.000 0.855 169 L N 3.671 124.863 121.223 -0.052 0.000 2.043 169 L HA -0.200 4.110 4.340 -0.049 0.000 0.212 169 L C 2.219 179.020 176.870 -0.115 0.000 1.075 169 L CA 1.759 56.538 54.840 -0.102 0.000 0.752 169 L CB -0.621 41.380 42.059 -0.097 0.000 0.891 169 L HN 0.364 nan 8.230 nan 0.000 0.432 170 R N -1.507 118.948 120.500 -0.076 0.000 2.328 170 R HA -0.094 4.216 4.340 -0.049 0.000 0.207 170 R C 0.585 176.849 176.300 -0.060 0.000 1.056 170 R CA 1.379 57.438 56.100 -0.068 0.000 1.016 170 R CB -0.616 29.656 30.300 -0.047 0.000 0.872 170 R HN 0.359 nan 8.270 nan 0.000 0.471 171 D N 0.620 120.987 120.400 -0.055 0.000 2.369 171 D HA 0.146 4.756 4.640 -0.049 0.000 0.211 171 D C 1.724 177.997 176.300 -0.045 0.000 1.077 171 D CA 0.091 54.066 54.000 -0.041 0.000 0.842 171 D CB 0.200 40.985 40.800 -0.026 0.000 0.947 171 D HN 0.265 nan 8.370 nan 0.000 0.509 172 I N 1.339 121.865 120.570 -0.074 0.000 2.142 172 I HA -0.240 3.901 4.170 -0.049 0.000 0.240 172 I C 2.550 178.632 176.117 -0.058 0.000 1.078 172 I CA 1.061 62.316 61.300 -0.075 0.000 1.343 172 I CB -0.264 37.632 38.000 -0.173 0.000 1.046 172 I HN -0.071 nan 8.210 nan 0.000 0.405 173 A N 0.883 123.658 122.820 -0.075 0.000 1.873 173 A HA -0.279 4.011 4.320 -0.049 0.000 0.218 173 A C 1.929 179.496 177.584 -0.028 0.000 1.193 173 A CA 2.381 54.388 52.037 -0.050 0.000 0.629 173 A CB -0.813 18.154 19.000 -0.054 0.000 0.826 173 A HN 0.394 nan 8.150 nan 0.000 0.447 174 D N -0.179 120.204 120.400 -0.027 0.000 2.309 174 D HA 0.019 4.629 4.640 -0.049 0.000 0.212 174 D C 1.890 178.183 176.300 -0.010 0.000 0.968 174 D CA 1.191 55.180 54.000 -0.017 0.000 0.882 174 D CB -0.254 40.535 40.800 -0.017 0.000 0.918 174 D HN 0.484 nan 8.370 nan 0.000 0.503 175 A N 0.382 123.196 122.820 -0.010 0.000 2.072 175 A HA 0.002 4.292 4.320 -0.049 0.000 0.216 175 A C 1.057 178.644 177.584 0.006 0.000 1.156 175 A CA 0.037 52.073 52.037 -0.001 0.000 0.701 175 A CB 0.010 19.011 19.000 0.002 0.000 0.816 175 A HN 0.053 nan 8.150 nan 0.000 0.458 176 I N 3.040 123.613 120.570 0.005 0.000 2.349 176 I HA 0.088 4.229 4.170 -0.049 0.000 0.302 176 I C 0.784 176.905 176.117 0.007 0.000 1.180 176 I CA 0.533 61.839 61.300 0.009 0.000 1.405 176 I CB -1.492 36.515 38.000 0.012 0.000 1.474 176 I HN 0.308 nan 8.210 nan 0.000 0.632 177 T N 3.660 118.221 114.554 0.011 0.000 2.949 177 T HA 0.528 4.848 4.350 -0.049 0.000 0.287 177 T C -1.796 172.921 174.700 0.028 0.000 1.034 177 T CA -1.806 60.303 62.100 0.016 0.000 1.018 177 T CB 2.265 71.144 68.868 0.018 0.000 1.135 177 T HN 0.129 nan 8.240 nan 0.000 0.532 178 P HA 0.016 nan 4.420 nan 0.000 0.218 178 P C 1.618 179.011 177.300 0.155 0.000 1.149 178 P CA 1.264 64.418 63.100 0.090 0.000 0.817 178 P CB -0.421 31.348 31.700 0.114 0.000 0.785 179 A N -0.048 122.832 122.820 0.100 0.000 1.877 179 A HA -0.185 4.106 4.320 -0.049 0.000 0.216 179 A C 2.218 179.851 177.584 0.082 0.000 1.186 179 A CA 1.651 53.739 52.037 0.085 0.000 0.620 179 A CB -1.645 17.376 19.000 0.035 0.000 0.822 179 A HN 0.179 nan 8.150 nan 0.000 0.443 180 L N -0.138 121.115 121.223 0.050 0.000 1.994 180 L HA -0.119 4.191 4.340 -0.049 0.000 0.208 180 L C 2.343 179.232 176.870 0.032 0.000 1.071 180 L CA 1.782 56.643 54.840 0.034 0.000 0.745 180 L CB -0.469 41.602 42.059 0.021 0.000 0.892 180 L HN 0.411 nan 8.230 nan 0.000 0.431 181 L N -1.194 120.036 121.223 0.013 0.000 2.042 181 L HA -0.259 4.051 4.340 -0.049 0.000 0.210 181 L C 2.728 179.573 176.870 -0.042 0.000 1.076 181 L CA 1.316 56.135 54.840 -0.034 0.000 0.749 181 L CB -1.112 40.895 42.059 -0.086 0.000 0.893 181 L HN 0.438 nan 8.230 nan 0.000 0.432 182 H N 0.523 119.586 119.070 -0.012 0.000 2.290 182 H HA -0.169 4.357 4.556 -0.050 0.000 0.298 182 H C 2.233 177.554 175.328 -0.012 0.000 1.087 182 H CA 1.967 58.006 56.048 -0.015 0.000 1.291 182 H CB 0.032 29.783 29.762 -0.017 0.000 1.369 182 H HN 0.487 nan 8.280 nan 0.000 0.492 183 E N -0.038 120.234 120.200 0.121 0.000 2.047 183 E HA -0.103 4.218 4.350 -0.049 0.000 0.191 183 E C 2.505 179.129 176.600 0.041 0.000 0.987 183 E CA 1.073 57.510 56.400 0.061 0.000 0.799 183 E CB -0.080 29.642 29.700 0.036 0.000 0.752 183 E HN 0.107 nan 8.360 nan 0.000 0.449 184 V N 1.602 121.534 119.914 0.030 0.000 2.287 184 V HA -0.257 3.834 4.120 -0.049 0.000 0.248 184 V C 2.273 178.380 176.094 0.022 0.000 1.053 184 V CA 1.636 63.947 62.300 0.019 0.000 1.027 184 V CB -0.380 31.447 31.823 0.007 0.000 0.646 184 V HN 0.248 nan 8.190 nan 0.000 0.447 185 I N 0.125 120.702 120.570 0.013 0.000 2.315 185 I HA -0.177 3.963 4.170 -0.049 0.000 0.248 185 I C 2.607 178.763 176.117 0.065 0.000 1.117 185 I CA 1.223 62.533 61.300 0.018 0.000 1.404 185 I CB -0.532 37.450 38.000 -0.029 0.000 1.071 185 I HN 0.271 nan 8.210 nan 0.000 0.419 186 A N 1.103 123.963 122.820 0.066 0.000 1.902 186 A HA -0.181 4.109 4.320 -0.049 0.000 0.217 186 A C 2.289 179.955 177.584 0.137 0.000 1.181 186 A CA 1.566 53.658 52.037 0.092 0.000 0.623 186 A CB -0.790 18.249 19.000 0.064 0.000 0.818 186 A HN 0.373 nan 8.150 nan 0.000 0.443 187 I N -0.972 119.655 120.570 0.093 0.000 2.252 187 I HA -0.207 3.934 4.170 -0.049 0.000 0.245 187 I C 2.417 178.615 176.117 0.136 0.000 1.102 187 I CA 1.048 62.412 61.300 0.106 0.000 1.385 187 I CB -0.255 37.777 38.000 0.053 0.000 1.064 187 I HN 0.383 nan 8.210 nan 0.000 0.414 188 L N 0.407 121.686 121.223 0.092 0.000 2.017 188 L HA -0.285 4.025 4.340 -0.049 0.000 0.208 188 L C 2.669 179.580 176.870 0.067 0.000 1.073 188 L CA 2.039 56.912 54.840 0.054 0.000 0.745 188 L CB -1.068 41.001 42.059 0.018 0.000 0.894 188 L HN 0.305 nan 8.230 nan 0.000 0.432 189 H N -1.691 117.395 119.070 0.026 0.000 2.353 189 H HA -0.239 4.287 4.556 -0.050 0.000 0.300 189 H C 2.255 177.615 175.328 0.053 0.000 1.090 189 H CA 2.147 58.210 56.048 0.024 0.000 1.327 189 H CB -0.009 29.772 29.762 0.030 0.000 1.383 189 H HN 0.638 nan 8.280 nan 0.000 0.508 190 H N 0.419 119.566 119.070 0.129 0.000 2.267 190 H HA -0.122 4.404 4.556 -0.050 0.000 0.297 190 H C 1.706 177.056 175.328 0.037 0.000 1.080 190 H CA 2.404 58.502 56.048 0.083 0.000 1.278 190 H CB -0.157 29.654 29.762 0.082 0.000 1.365 190 H HN 0.323 nan 8.280 nan 0.000 0.489 191 D N -0.200 120.232 120.400 0.053 0.000 2.178 191 D HA -0.095 4.515 4.640 -0.049 0.000 0.202 191 D C 2.326 178.707 176.300 0.135 0.000 0.974 191 D CA 0.744 54.785 54.000 0.069 0.000 0.841 191 D CB -0.190 40.719 40.800 0.182 0.000 0.953 191 D HN 0.387 nan 8.370 nan 0.000 0.478 192 L N -0.036 121.195 121.223 0.014 0.000 2.131 192 L HA -0.126 4.184 4.340 -0.049 0.000 0.210 192 L C 2.462 179.325 176.870 -0.011 0.000 1.092 192 L CA 0.937 55.754 54.840 -0.040 0.000 0.759 192 L CB -0.118 41.813 42.059 -0.214 0.000 0.903 192 L HN -0.014 nan 8.230 nan 0.000 0.435 193 R N -0.337 120.084 120.500 -0.131 0.000 2.057 193 R HA -0.116 4.194 4.340 -0.049 0.000 0.224 193 R C 2.482 178.716 176.300 -0.110 0.000 1.136 193 R CA 1.752 57.767 56.100 -0.141 0.000 0.968 193 R CB -0.172 30.005 30.300 -0.205 0.000 0.863 193 R HN 0.392 nan 8.270 nan 0.000 0.433 194 T N -1.332 113.102 114.554 -0.199 0.000 2.896 194 T HA 0.021 4.341 4.350 -0.049 0.000 0.263 194 T C 1.643 176.293 174.700 -0.083 0.000 1.050 194 T CA 0.930 62.928 62.100 -0.170 0.000 1.140 194 T CB 0.012 68.699 68.868 -0.302 0.000 0.877 194 T HN 0.216 nan 8.240 nan 0.000 0.457 195 K N -0.478 119.898 120.400 -0.040 0.000 2.308 195 K HA 0.289 4.579 4.320 -0.049 0.000 0.197 195 K C 0.984 177.439 176.600 -0.241 0.000 1.049 195 K CA 0.319 56.533 56.287 -0.122 0.000 0.991 195 K CB 0.202 32.618 32.500 -0.140 0.000 0.836 195 K HN 0.326 nan 8.250 nan 0.000 0.500 196 F N 0.307 120.220 119.950 -0.062 0.000 2.695 196 F HA 0.240 4.737 4.527 -0.050 0.000 0.303 196 F C 1.177 176.948 175.800 -0.048 0.000 1.091 196 F CA 0.018 57.990 58.000 -0.046 0.000 1.300 196 F CB 0.804 39.775 39.000 -0.047 0.000 1.071 196 F HN 0.104 nan 8.300 nan 0.000 0.578 197 G N 1.682 110.524 108.800 0.070 0.000 2.225 197 G HA2 -0.324 3.606 3.960 -0.049 0.000 0.267 197 G HA3 -0.324 3.606 3.960 -0.049 0.000 0.267 197 G C 0.178 175.093 174.900 0.024 0.000 1.024 197 G CA 0.041 45.156 45.100 0.026 0.000 0.784 197 G HN 0.370 nan 8.290 nan 0.000 0.507 198 I N 0.616 121.198 120.570 0.020 0.000 2.291 198 I HA 0.424 4.564 4.170 -0.049 0.000 0.290 198 I C 1.714 177.798 176.117 -0.054 0.000 1.050 198 I CA -0.186 61.105 61.300 -0.016 0.000 1.245 198 I CB 1.075 39.056 38.000 -0.032 0.000 1.405 198 I HN 0.129 nan 8.210 nan 0.000 0.478 199 A N 5.475 128.275 122.820 -0.033 0.000 1.883 199 A HA -0.108 4.182 4.320 -0.049 0.000 0.217 199 A C 1.211 178.774 177.584 -0.033 0.000 1.186 199 A CA 1.613 53.633 52.037 -0.028 0.000 0.624 199 A CB -0.031 18.965 19.000 -0.008 0.000 0.822 199 A HN 0.675 nan 8.150 nan 0.000 0.444 200 E N 0.017 120.199 120.200 -0.030 0.000 2.795 200 E HA 0.269 4.589 4.350 -0.049 0.000 0.226 200 E C -2.831 173.749 176.600 -0.032 0.000 1.088 200 E CA -2.194 54.203 56.400 -0.005 0.000 0.812 200 E CB 1.058 30.773 29.700 0.024 0.000 1.328 200 E HN 0.346 nan 8.360 nan 0.000 0.410 201 P HA 0.121 nan 4.420 nan 0.000 0.268 201 P C -0.500 176.791 177.300 -0.015 0.000 1.205 201 P CA -0.114 62.913 63.100 -0.122 0.000 0.771 201 P CB 0.876 32.406 31.700 -0.283 0.000 0.858 202 R N 2.683 123.169 120.500 -0.022 0.000 2.310 202 R HA 0.564 4.874 4.340 -0.049 0.000 0.324 202 R C -0.178 176.109 176.300 -0.021 0.000 0.955 202 R CA -0.591 55.508 56.100 -0.002 0.000 0.830 202 R CB 0.975 31.271 30.300 -0.006 0.000 1.154 202 R HN 0.473 nan 8.270 nan 0.000 0.458 203 I N 3.751 124.316 120.570 -0.009 0.000 2.377 203 I HA 0.295 4.435 4.170 -0.049 0.000 0.293 203 I C -0.299 175.784 176.117 -0.057 0.000 0.987 203 I CA -0.740 60.538 61.300 -0.036 0.000 1.185 203 I CB 1.622 39.613 38.000 -0.014 0.000 1.341 203 I HN 0.372 nan 8.210 nan 0.000 0.455 204 L N 7.184 128.353 121.223 -0.089 0.000 2.272 204 L HA 0.524 4.834 4.340 -0.049 0.000 0.289 204 L C -0.870 175.906 176.870 -0.156 0.000 1.032 204 L CA -0.656 54.105 54.840 -0.131 0.000 0.810 204 L CB 1.423 43.385 42.059 -0.162 0.000 1.205 204 L HN 0.320 nan 8.230 nan 0.000 0.422 205 V N 3.482 123.303 119.914 -0.155 0.000 2.417 205 V HA 0.295 4.385 4.120 -0.049 0.000 0.291 205 V C 0.081 176.077 176.094 -0.163 0.000 1.024 205 V CA -0.789 61.426 62.300 -0.141 0.000 0.861 205 V CB 1.548 33.309 31.823 -0.103 0.000 0.985 205 V HN 0.800 nan 8.190 nan 0.000 0.436 206 C N 3.940 123.149 119.300 -0.152 0.000 2.605 206 C HA 0.634 5.064 4.460 -0.049 0.000 0.404 206 C C 1.379 176.325 174.990 -0.073 0.000 1.284 206 C CA -0.122 58.815 59.018 -0.135 0.000 2.199 206 C CB 0.417 28.085 27.740 -0.119 0.000 2.647 206 C HN 1.086 nan 8.230 nan 0.000 0.604 207 G N 0.656 109.426 108.800 -0.049 0.000 2.588 207 G HA2 0.404 4.335 3.960 -0.049 0.000 0.281 207 G HA3 0.404 4.335 3.960 -0.049 0.000 0.281 207 G C 0.493 175.418 174.900 0.042 0.000 1.236 207 G CA -0.402 44.693 45.100 -0.010 0.000 0.969 207 G HN 0.736 nan 8.290 nan 0.000 0.504 208 L N -0.729 120.533 121.223 0.064 0.000 2.202 208 L HA 0.280 4.590 4.340 -0.049 0.000 0.205 208 L C 0.893 177.849 176.870 0.143 0.000 1.083 208 L CA 0.553 55.471 54.840 0.129 0.000 0.790 208 L CB -0.347 41.758 42.059 0.076 0.000 0.942 208 L HN 0.381 nan 8.230 nan 0.000 0.452 209 N N 1.098 119.845 118.700 0.077 0.000 2.489 209 N HA 0.318 5.029 4.740 -0.049 0.000 0.284 209 N C -2.562 172.986 175.510 0.063 0.000 1.158 209 N CA -1.552 51.531 53.050 0.055 0.000 0.965 209 N CB 0.352 38.849 38.487 0.017 0.000 1.195 209 N HN 0.045 nan 8.380 nan 0.000 0.506 210 P HA -0.036 nan 4.420 nan 0.000 0.268 210 P C -0.431 176.921 177.300 0.087 0.000 1.208 210 P CA 0.690 63.810 63.100 0.034 0.000 0.777 210 P CB 0.253 31.900 31.700 -0.089 0.000 0.875 211 H N 0.923 120.001 119.070 0.013 0.000 2.921 211 H HA -0.225 4.301 4.556 -0.049 0.000 0.281 211 H C 0.828 176.151 175.328 -0.009 0.000 1.165 211 H CA 0.006 56.055 56.048 0.001 0.000 1.151 211 H CB -1.979 27.786 29.762 0.004 0.000 1.311 211 H HN 0.716 nan 8.280 nan 0.000 0.361 212 A N -1.041 121.840 122.820 0.101 0.000 2.799 212 A HA -0.167 4.123 4.320 -0.049 0.000 0.287 212 A C 1.948 179.557 177.584 0.041 0.000 1.484 212 A CA 2.019 54.081 52.037 0.042 0.000 0.813 212 A CB -1.916 17.084 19.000 0.001 0.000 1.009 212 A HN 1.975 nan 8.150 nan 0.000 0.545 213 G N -1.768 107.063 108.800 0.051 0.000 2.199 213 G HA2 -0.174 3.756 3.960 -0.049 0.000 0.254 213 G HA3 -0.174 3.756 3.960 -0.049 0.000 0.254 213 G C 0.209 175.135 174.900 0.043 0.000 0.982 213 G CA 0.989 46.108 45.100 0.031 0.000 0.632 213 G HN 2.260 nan 8.290 nan 0.000 0.529 214 E N -0.721 119.527 120.200 0.081 0.000 2.160 214 E HA -0.091 4.229 4.350 -0.049 0.000 0.180 214 E C 1.401 178.029 176.600 0.047 0.000 1.452 214 E CA 1.217 57.671 56.400 0.090 0.000 0.683 214 E CB -1.342 28.448 29.700 0.150 0.000 1.072 214 E HN 2.306 nan 8.360 nan 0.000 0.332 215 G N 0.364 109.182 108.800 0.029 0.000 2.305 215 G HA2 -0.200 3.730 3.960 -0.049 0.000 0.287 215 G HA3 -0.200 3.730 3.960 -0.049 0.000 0.287 215 G C 0.943 175.851 174.900 0.013 0.000 1.036 215 G CA 0.898 46.008 45.100 0.017 0.000 0.887 215 G HN 1.649 nan 8.290 nan 0.000 0.505 216 G N -3.227 105.580 108.800 0.012 0.000 2.199 216 G HA2 0.203 4.134 3.960 -0.049 0.000 0.254 216 G HA3 0.203 4.134 3.960 -0.049 0.000 0.254 216 G C 0.879 175.782 174.900 0.005 0.000 0.982 216 G CA 1.632 46.735 45.100 0.006 0.000 0.632 216 G HN 2.499 nan 8.290 nan 0.000 0.529 220 T N -2.039 112.512 114.554 -0.006 0.000 3.044 220 T HA 0.195 4.515 4.350 -0.049 0.000 0.260 220 T C 1.363 176.060 174.700 -0.004 0.000 1.019 220 T CA 0.728 62.825 62.100 -0.004 0.000 0.921 220 T CB 0.391 69.256 68.868 -0.005 0.000 1.053 220 T HN 0.353 nan 8.240 nan 0.000 0.533 221 E N 1.924 122.121 120.200 -0.004 0.000 2.118 221 E HA -0.104 4.216 4.350 -0.049 0.000 0.195 221 E C 1.994 178.591 176.600 -0.004 0.000 0.992 221 E CA 1.394 57.792 56.400 -0.003 0.000 0.804 221 E CB -0.213 29.486 29.700 -0.001 0.000 0.741 221 E HN 0.581 nan 8.360 nan 0.000 0.458 222 E N 0.248 120.446 120.200 -0.003 0.000 2.051 222 E HA -0.120 4.201 4.350 -0.049 0.000 0.192 222 E C 1.990 178.584 176.600 -0.011 0.000 0.991 222 E CA 0.948 57.343 56.400 -0.008 0.000 0.799 222 E CB -0.140 29.556 29.700 -0.006 0.000 0.748 222 E HN 0.281 nan 8.360 nan 0.000 0.449 223 I N 0.910 121.476 120.570 -0.007 0.000 2.353 223 I HA -0.212 3.929 4.170 -0.049 0.000 0.248 223 I C 1.416 177.529 176.117 -0.007 0.000 1.119 223 I CA 0.961 62.256 61.300 -0.007 0.000 1.417 223 I CB -0.144 37.853 38.000 -0.004 0.000 1.078 223 I HN 0.047 nan 8.210 nan 0.000 0.421 224 D N 0.075 120.471 120.400 -0.006 0.000 2.123 224 D HA -0.080 4.530 4.640 -0.049 0.000 0.200 224 D C 2.005 178.303 176.300 -0.004 0.000 0.976 224 D CA 1.501 55.499 54.000 -0.004 0.000 0.831 224 D CB 0.058 40.856 40.800 -0.003 0.000 0.974 224 D HN 0.259 nan 8.370 nan 0.000 0.469 225 T N -0.400 114.149 114.554 -0.008 0.000 3.221 225 T HA 0.222 4.543 4.350 -0.049 0.000 0.250 225 T C 2.161 176.846 174.700 -0.024 0.000 0.988 225 T CA -0.315 61.779 62.100 -0.010 0.000 1.163 225 T CB 0.315 69.179 68.868 -0.006 0.000 1.098 225 T HN -0.054 nan 8.240 nan 0.000 0.422 226 I N 1.581 122.135 120.570 -0.027 0.000 2.127 226 I HA -0.172 3.968 4.170 -0.049 0.000 0.241 226 I C 2.257 178.343 176.117 -0.051 0.000 1.075 226 I CA 1.629 62.904 61.300 -0.042 0.000 1.334 226 I CB -0.461 37.519 38.000 -0.034 0.000 1.040 226 I HN 0.178 nan 8.210 nan 0.000 0.405 227 I N 0.454 121.001 120.570 -0.038 0.000 2.208 227 I HA -0.210 3.930 4.170 -0.049 0.000 0.245 227 I C -0.396 175.699 176.117 -0.037 0.000 1.097 227 I CA 1.703 62.980 61.300 -0.037 0.000 1.363 227 I CB -1.541 36.443 38.000 -0.026 0.000 1.051 227 I HN 0.169 nan 8.210 nan 0.000 0.413 228 P HA -0.124 nan 4.420 nan 0.000 0.215 228 P C 1.979 179.259 177.300 -0.034 0.000 1.153 228 P CA 1.219 64.307 63.100 -0.019 0.000 0.853 228 P CB 0.041 31.738 31.700 -0.005 0.000 0.788 229 V N -0.285 119.587 119.914 -0.071 0.000 2.261 229 V HA -0.227 3.863 4.120 -0.049 0.000 0.246 229 V C 2.492 178.478 176.094 -0.180 0.000 1.047 229 V CA 1.644 63.840 62.300 -0.174 0.000 1.015 229 V CB -1.336 30.327 31.823 -0.267 0.000 0.642 229 V HN 0.058 nan 8.190 nan 0.000 0.446 230 L N 0.038 121.182 121.223 -0.131 0.000 2.042 230 L HA -0.257 4.053 4.340 -0.049 0.000 0.210 230 L C 2.236 179.062 176.870 -0.073 0.000 1.076 230 L CA 2.259 57.036 54.840 -0.105 0.000 0.749 230 L CB -0.927 41.083 42.059 -0.080 0.000 0.893 230 L HN 0.469 nan 8.230 nan 0.000 0.432 231 N N -0.617 118.052 118.700 -0.052 0.000 2.244 231 N HA -0.181 4.530 4.740 -0.049 0.000 0.183 231 N C 1.798 177.296 175.510 -0.020 0.000 1.016 231 N CA 0.549 53.580 53.050 -0.032 0.000 0.866 231 N CB 0.064 38.538 38.487 -0.022 0.000 0.980 231 N HN 0.337 nan 8.380 nan 0.000 0.430 232 E N 0.812 121.004 120.200 -0.014 0.000 2.077 232 E HA -0.142 4.179 4.350 -0.049 0.000 0.193 232 E C 1.803 178.416 176.600 0.021 0.000 0.989 232 E CA 0.775 57.192 56.400 0.028 0.000 0.800 232 E CB 0.102 29.859 29.700 0.095 0.000 0.746 232 E HN 0.344 nan 8.360 nan 0.000 0.452 233 L N 0.043 121.251 121.223 -0.024 0.000 2.109 233 L HA -0.117 4.193 4.340 -0.049 0.000 0.207 233 L C 2.580 179.420 176.870 -0.050 0.000 1.086 233 L CA 0.865 55.680 54.840 -0.042 0.000 0.760 233 L CB -0.282 41.719 42.059 -0.096 0.000 0.910 233 L HN 0.029 nan 8.230 nan 0.000 0.437 234 R N 0.078 120.551 120.500 -0.044 0.000 2.152 234 R HA -0.113 4.198 4.340 -0.049 0.000 0.232 234 R C 2.301 178.586 176.300 -0.024 0.000 1.117 234 R CA 1.190 57.269 56.100 -0.035 0.000 0.981 234 R CB -0.380 29.904 30.300 -0.028 0.000 0.870 234 R HN 0.339 nan 8.270 nan 0.000 0.451 235 A N 0.741 123.551 122.820 -0.017 0.000 2.066 235 A HA -0.123 4.167 4.320 -0.049 0.000 0.218 235 A C 1.725 179.302 177.584 -0.012 0.000 1.157 235 A CA 0.825 52.857 52.037 -0.010 0.000 0.670 235 A CB -0.063 18.935 19.000 -0.002 0.000 0.804 235 A HN 0.291 nan 8.150 nan 0.000 0.453 236 Q N -0.909 118.879 119.800 -0.020 0.000 2.444 236 Q HA 0.338 4.649 4.340 -0.049 0.000 0.206 236 Q C 0.783 176.759 176.000 -0.040 0.000 0.948 236 Q CA 0.270 56.057 55.803 -0.027 0.000 0.946 236 Q CB 0.015 28.733 28.738 -0.033 0.000 1.027 236 Q HN 0.791 nan 8.270 nan 0.000 0.513 240 L N 1.811 123.031 121.223 -0.005 0.000 2.401 240 L HA 0.513 4.823 4.340 -0.049 0.000 0.266 240 L C -0.586 176.266 176.870 -0.031 0.000 0.991 240 L CA -0.980 53.846 54.840 -0.023 0.000 0.818 240 L CB 2.112 44.148 42.059 -0.039 0.000 1.321 240 L HN 0.422 nan 8.230 nan 0.000 0.413 241 N N 1.325 119.996 118.700 -0.047 0.000 2.399 241 N HA 0.821 5.531 4.740 -0.049 0.000 0.284 241 N C -0.427 175.021 175.510 -0.104 0.000 1.025 241 N CA 0.391 53.407 53.050 -0.057 0.000 0.885 241 N CB 2.110 40.576 38.487 -0.035 0.000 1.339 241 N HN 0.874 nan 8.380 nan 0.000 0.487 242 G N 2.536 111.274 108.800 -0.103 0.000 2.334 242 G HA2 0.011 3.942 3.960 -0.049 0.000 0.315 242 G HA3 0.011 3.942 3.960 -0.049 0.000 0.315 242 G C -3.097 171.750 174.900 -0.088 0.000 1.284 242 G CA -0.929 44.096 45.100 -0.125 0.000 0.985 242 G HN 0.493 nan 8.290 nan 0.000 0.504 243 P HA 0.547 nan 4.420 nan 0.000 0.275 243 P C -0.424 176.803 177.300 -0.122 0.000 1.227 243 P CA -0.063 62.978 63.100 -0.099 0.000 0.781 243 P CB 1.167 32.827 31.700 -0.066 0.000 0.906 244 L N 3.937 125.057 121.223 -0.173 0.000 2.319 244 L HA 0.485 4.795 4.340 -0.049 0.000 0.267 244 L C -2.331 174.445 176.870 -0.156 0.000 1.011 244 L CA -2.871 51.841 54.840 -0.213 0.000 0.818 244 L CB 2.134 43.952 42.059 -0.402 0.000 1.316 244 L HN 0.148 nan 8.230 nan 0.000 0.432 245 P HA 0.015 nan 4.420 nan 0.000 0.264 245 P C -0.021 177.249 177.300 -0.050 0.000 1.193 245 P CA 0.079 63.159 63.100 -0.033 0.000 0.763 245 P CB 0.942 32.632 31.700 -0.016 0.000 0.810 246 A N 4.107 126.930 122.820 0.004 0.000 1.972 246 A HA -0.181 4.109 4.320 -0.049 0.000 0.219 246 A C 1.500 179.164 177.584 0.134 0.000 1.169 246 A CA 1.838 53.898 52.037 0.038 0.000 0.635 246 A CB -0.968 18.076 19.000 0.074 0.000 0.810 246 A HN 0.625 nan 8.150 nan 0.000 0.446 247 D N -2.139 118.326 120.400 0.108 0.000 2.324 247 D HA 0.035 4.645 4.640 -0.049 0.000 0.235 247 D C 0.992 177.348 176.300 0.094 0.000 1.095 247 D CA 1.146 55.216 54.000 0.116 0.000 0.871 247 D CB -0.148 40.708 40.800 0.093 0.000 0.906 247 D HN 0.244 nan 8.370 nan 0.000 0.522 248 T N -0.134 114.456 114.554 0.060 0.000 2.989 248 T HA 0.131 4.451 4.350 -0.049 0.000 0.250 248 T C 1.575 176.313 174.700 0.063 0.000 0.981 248 T CA -0.246 61.890 62.100 0.061 0.000 0.980 248 T CB 0.258 69.133 68.868 0.012 0.000 1.133 248 T HN 0.095 nan 8.240 nan 0.000 0.489 249 L N 0.669 121.817 121.223 -0.126 0.000 2.079 249 L HA 0.054 4.364 4.340 -0.049 0.000 0.210 249 L C 0.343 177.105 176.870 -0.182 0.000 1.081 249 L CA 1.539 56.181 54.840 -0.330 0.000 0.752 249 L CB -0.253 41.493 42.059 -0.522 0.000 0.896 249 L HN 0.170 nan 8.230 nan 0.000 0.433 250 F N 1.424 121.394 119.950 0.034 0.000 2.651 250 F HA 0.213 4.708 4.527 -0.053 0.000 0.369 250 F C 0.443 176.288 175.800 0.074 0.000 1.187 250 F CA 0.207 58.233 58.000 0.043 0.000 1.335 250 F CB -0.504 38.498 39.000 0.004 0.000 1.707 250 F HN 0.241 nan 8.300 nan 0.000 0.637 251 Q N 0.312 120.249 119.800 0.229 0.000 2.423 251 Q HA 0.272 4.582 4.340 -0.049 0.000 0.278 251 Q C -1.861 174.189 176.000 0.083 0.000 1.097 251 Q CA -2.044 53.850 55.803 0.152 0.000 0.809 251 Q CB 2.276 31.094 28.738 0.132 0.000 1.391 251 Q HN -0.046 nan 8.270 nan 0.000 0.428 252 P HA -0.267 nan 4.420 nan 0.000 0.216 252 P C 0.632 177.893 177.300 -0.065 0.000 1.150 252 P CA 1.605 64.702 63.100 -0.004 0.000 0.843 252 P CB 0.165 31.858 31.700 -0.011 0.000 0.787 253 K N -2.112 118.183 120.400 -0.174 0.000 2.280 253 K HA -0.160 4.131 4.320 -0.049 0.000 0.202 253 K C 1.140 177.531 176.600 -0.349 0.000 1.047 253 K CA 1.553 57.652 56.287 -0.314 0.000 0.942 253 K CB -0.705 31.502 32.500 -0.487 0.000 0.739 253 K HN 0.203 nan 8.250 nan 0.000 0.457 254 Y N 0.721 121.001 120.300 -0.033 0.000 2.506 254 Y HA 0.227 4.748 4.550 -0.048 0.000 0.287 254 Y C 2.063 177.930 175.900 -0.055 0.000 1.147 254 Y CA -0.211 57.856 58.100 -0.054 0.000 1.241 254 Y CB -0.143 38.267 38.460 -0.084 0.000 1.279 254 Y HN -0.174 nan 8.280 nan 0.000 0.527 255 L N 0.050 121.342 121.223 0.114 0.000 2.083 255 L HA -0.206 4.104 4.340 -0.049 0.000 0.209 255 L C 1.476 178.366 176.870 0.033 0.000 1.083 255 L CA 1.469 56.343 54.840 0.057 0.000 0.752 255 L CB -0.450 41.654 42.059 0.076 0.000 0.899 255 L HN 0.140 nan 8.230 nan 0.000 0.433 256 D N 0.033 120.446 120.400 0.022 0.000 2.265 256 D HA -0.137 4.473 4.640 -0.049 0.000 0.208 256 D C 1.291 177.594 176.300 0.006 0.000 0.977 256 D CA 0.939 54.944 54.000 0.009 0.000 0.871 256 D CB -0.162 40.635 40.800 -0.006 0.000 0.925 256 D HN 0.307 nan 8.370 nan 0.000 0.485 257 N N -0.226 118.481 118.700 0.011 0.000 2.238 257 N HA 0.273 4.984 4.740 -0.049 0.000 0.222 257 N C -0.448 175.067 175.510 0.008 0.000 1.133 257 N CA 0.013 53.069 53.050 0.010 0.000 0.854 257 N CB 1.312 39.808 38.487 0.015 0.000 1.041 257 N HN -0.004 nan 8.380 nan 0.000 0.510 258 A N -0.126 122.694 122.820 0.001 0.000 2.435 258 A HA 0.461 4.751 4.320 -0.049 0.000 0.304 258 A C -0.011 177.553 177.584 -0.033 0.000 1.064 258 A CA -0.598 51.428 52.037 -0.019 0.000 0.727 258 A CB 1.600 20.583 19.000 -0.028 0.000 1.284 258 A HN -0.069 nan 8.150 nan 0.000 0.415 259 D N 0.364 120.731 120.400 -0.056 0.000 2.346 259 D HA 0.377 4.987 4.640 -0.049 0.000 0.206 259 D C 0.555 176.781 176.300 -0.124 0.000 1.001 259 D CA 1.547 55.497 54.000 -0.084 0.000 0.871 259 D CB 0.791 41.531 40.800 -0.100 0.000 0.943 259 D HN 0.795 nan 8.370 nan 0.000 0.518 260 A N 0.047 122.801 122.820 -0.110 0.000 2.608 260 A HA 0.514 4.804 4.320 -0.049 0.000 0.292 260 A C -1.367 176.157 177.584 -0.100 0.000 1.066 260 A CA -0.564 51.401 52.037 -0.120 0.000 0.676 260 A CB 1.395 20.292 19.000 -0.172 0.000 1.277 260 A HN -0.106 nan 8.150 nan 0.000 0.413 261 V N 1.001 120.860 119.914 -0.093 0.000 2.581 261 V HA 0.651 4.742 4.120 -0.049 0.000 0.303 261 V C -0.871 175.165 176.094 -0.096 0.000 1.041 261 V CA -0.539 61.687 62.300 -0.124 0.000 0.907 261 V CB 1.581 33.308 31.823 -0.159 0.000 0.994 261 V HN 0.898 nan 8.190 nan 0.000 0.442 262 L N 4.644 125.803 121.223 -0.108 0.000 2.316 262 L HA 0.871 5.182 4.340 -0.049 0.000 0.280 262 L C 0.180 176.998 176.870 -0.086 0.000 1.006 262 L CA 0.101 54.893 54.840 -0.079 0.000 0.836 262 L CB 0.823 42.841 42.059 -0.068 0.000 1.221 262 L HN 0.770 nan 8.230 nan 0.000 0.418 266 H N 1.059 120.191 119.070 0.103 0.000 2.260 266 H HA -0.194 4.413 4.556 0.085 0.000 0.288 266 H C 0.415 175.747 175.328 0.007 0.000 1.094 266 H CA 3.056 59.128 56.048 0.040 0.000 1.197 266 H CB -0.033 29.782 29.762 0.087 0.000 1.346 266 H HN 0.883 nan 8.280 nan 0.000 0.486 267 D N -0.004 120.605 120.400 0.348 0.000 2.363 267 D HA -0.066 4.544 4.640 -0.049 0.000 0.226 267 D C 2.207 178.481 176.300 -0.042 0.000 1.020 267 D CA 0.367 54.489 54.000 0.204 0.000 0.892 267 D CB -0.196 40.772 40.800 0.280 0.000 0.900 267 D HN 0.580 nan 8.370 nan 0.000 0.531 268 Q N -0.290 119.281 119.800 -0.382 0.000 2.212 268 Q HA 0.009 4.319 4.340 -0.049 0.000 0.199 268 Q C 1.726 177.613 176.000 -0.188 0.000 0.950 268 Q CA 1.134 56.657 55.803 -0.467 0.000 0.863 268 Q CB 0.247 28.318 28.738 -1.112 0.000 0.944 268 Q HN 0.251 nan 8.270 nan 0.000 0.465 269 G N -0.064 108.633 108.800 -0.172 0.000 2.673 269 G HA2 0.032 3.963 3.960 -0.049 0.000 0.208 269 G HA3 0.032 3.963 3.960 -0.049 0.000 0.208 269 G C 1.273 176.107 174.900 -0.110 0.000 1.128 269 G CA -0.157 44.923 45.100 -0.033 0.000 0.805 269 G HN 0.201 nan 8.290 nan 0.000 0.526 270 L N 0.669 121.794 121.223 -0.163 0.000 2.109 270 L HA 0.045 4.355 4.340 -0.049 0.000 0.207 270 L C -0.214 176.585 176.870 -0.119 0.000 1.086 270 L CA 0.662 55.405 54.840 -0.161 0.000 0.760 270 L CB -1.110 40.795 42.059 -0.258 0.000 0.910 270 L HN 0.113 nan 8.230 nan 0.000 0.437 271 P HA -0.158 nan 4.420 nan 0.000 0.215 271 P C 2.024 179.253 177.300 -0.118 0.000 1.157 271 P CA 1.253 64.311 63.100 -0.071 0.000 0.874 271 P CB 0.085 31.748 31.700 -0.061 0.000 0.790 272 V N -0.262 119.480 119.914 -0.288 0.000 2.295 272 V HA -0.201 3.890 4.120 -0.049 0.000 0.246 272 V C 2.415 178.384 176.094 -0.208 0.000 1.049 272 V CA 1.427 63.495 62.300 -0.387 0.000 1.024 272 V CB -1.176 30.058 31.823 -0.981 0.000 0.648 272 V HN 0.107 nan 8.190 nan 0.000 0.447 273 L N 0.206 121.310 121.223 -0.199 0.000 1.989 273 L HA -0.167 4.143 4.340 -0.049 0.000 0.211 273 L C 2.525 179.386 176.870 -0.015 0.000 1.071 273 L CA 2.069 56.864 54.840 -0.075 0.000 0.749 273 L CB -1.136 40.891 42.059 -0.053 0.000 0.890 273 L HN 0.334 nan 8.230 nan 0.000 0.431 274 K N -1.043 119.352 120.400 -0.008 0.000 2.097 274 K HA -0.208 4.083 4.320 -0.049 0.000 0.206 274 K C 0.587 177.215 176.600 0.046 0.000 1.049 274 K CA 0.748 57.048 56.287 0.022 0.000 0.933 274 K CB -0.340 32.177 32.500 0.029 0.000 0.717 274 K HN 0.260 nan 8.250 nan 0.000 0.442 275 Y N 1.687 121.950 120.300 -0.061 0.000 2.736 275 Y HA 0.042 4.561 4.550 -0.052 0.000 0.339 275 Y C 0.752 176.621 175.900 -0.053 0.000 1.301 275 Y CA 0.040 58.109 58.100 -0.051 0.000 1.676 275 Y CB -0.264 38.158 38.460 -0.064 0.000 1.725 275 Y HN 0.064 nan 8.280 nan 0.000 0.466 276 Q N 1.822 121.629 119.800 0.012 0.000 1.288 276 Q HA 0.180 4.491 4.340 -0.049 0.000 0.128 276 Q C -0.588 175.405 176.000 -0.011 0.000 0.693 276 Q CA 0.700 56.519 55.803 0.027 0.000 0.614 276 Q CB -0.100 28.673 28.738 0.059 0.000 1.089 276 Q HN 0.522 nan 8.270 nan 0.000 0.323 277 G N -0.262 108.522 108.800 -0.026 0.000 3.148 277 G HA2 0.452 4.382 3.960 -0.049 0.000 0.300 277 G HA3 0.452 4.382 3.960 -0.049 0.000 0.300 277 G C 0.405 175.297 174.900 -0.012 0.000 2.403 277 G CA 0.020 45.111 45.100 -0.013 0.000 0.763 277 G HN 0.475 nan 8.290 nan 0.000 0.371 278 F N 1.148 121.077 119.950 -0.035 0.000 2.021 278 F HA 0.257 4.754 4.527 -0.049 0.000 0.297 278 F C 2.026 177.837 175.800 0.019 0.000 1.152 278 F CA 2.281 60.269 58.000 -0.021 0.000 1.201 278 F CB -0.652 nan 39.000 nan 0.000 0.951 278 F HN 0.767 nan 8.300 nan 0.000 0.504 279 G N -2.610 106.206 108.800 0.027 0.000 2.928 279 G HA2 0.380 4.310 3.960 -0.049 0.000 0.163 279 G HA3 0.380 4.310 3.960 -0.049 0.000 0.163 279 G C 0.798 175.733 174.900 0.059 0.000 1.573 279 G CA 0.345 45.483 45.100 0.063 0.000 1.084 279 G HN 0.758 nan 8.290 nan 0.000 0.569 280 R N -1.585 118.956 120.500 0.068 0.000 4.022 280 R HA -0.184 4.127 4.340 -0.049 0.000 0.428 280 R C 1.113 177.447 176.300 0.056 0.000 1.051 280 R CA 0.948 57.084 56.100 0.061 0.000 1.502 280 R CB -1.940 28.386 30.300 0.043 0.000 2.112 280 R HN 0.742 nan 8.270 nan 0.000 0.547 281 G N 0.673 109.505 108.800 0.053 0.000 2.390 281 G HA2 0.499 4.429 3.960 -0.049 0.000 0.270 281 G HA3 0.499 4.429 3.960 -0.049 0.000 0.270 281 G C -0.523 174.396 174.900 0.031 0.000 1.211 281 G CA -0.289 44.836 45.100 0.041 0.000 0.842 281 G HN -0.005 nan 8.290 nan 0.000 0.519 282 V N 2.958 122.888 119.914 0.027 0.000 2.577 282 V HA 0.258 4.348 4.120 -0.049 0.000 0.303 282 V C -0.365 175.735 176.094 0.010 0.000 1.042 282 V CA -1.310 60.995 62.300 0.010 0.000 0.872 282 V CB 1.760 33.601 31.823 0.030 0.000 0.998 282 V HN 0.790 nan 8.190 nan 0.000 0.423 283 N N 4.859 123.549 118.700 -0.017 0.000 2.444 283 N HA 0.493 5.204 4.740 -0.049 0.000 0.271 283 N C -1.022 174.496 175.510 0.014 0.000 1.069 283 N CA -0.022 53.028 53.050 -0.001 0.000 0.965 283 N CB 0.755 39.234 38.487 -0.013 0.000 1.092 283 N HN 0.636 nan 8.380 nan 0.000 0.476 284 I N 1.735 122.333 120.570 0.047 0.000 2.498 284 I HA 0.225 4.366 4.170 -0.049 0.000 0.290 284 I C -0.138 176.022 176.117 0.071 0.000 1.032 284 I CA -0.713 60.629 61.300 0.070 0.000 1.073 284 I CB 2.223 40.311 38.000 0.147 0.000 1.251 284 I HN 0.308 nan 8.210 nan 0.000 0.426 285 T N 6.818 121.408 114.554 0.061 0.000 2.743 285 T HA 0.561 4.881 4.350 -0.049 0.000 0.292 285 T C -0.072 174.644 174.700 0.026 0.000 0.972 285 T CA -0.419 61.714 62.100 0.055 0.000 0.967 285 T CB 0.473 69.393 68.868 0.086 0.000 0.926 285 T HN 0.246 nan 8.240 nan 0.000 0.459 286 L N 1.878 123.124 121.223 0.039 0.000 2.375 286 L HA 0.682 4.992 4.340 -0.049 0.000 0.268 286 L C 1.474 178.348 176.870 0.006 0.000 1.058 286 L CA -0.627 54.240 54.840 0.045 0.000 0.803 286 L CB 1.029 43.136 42.059 0.080 0.000 1.212 286 L HN 0.901 nan 8.230 nan 0.000 0.451 287 G N 1.397 110.202 108.800 0.008 0.000 2.194 287 G HA2 -0.215 3.715 3.960 -0.049 0.000 0.236 287 G HA3 -0.215 3.715 3.960 -0.049 0.000 0.236 287 G C -0.076 174.771 174.900 -0.089 0.000 0.987 287 G CA -0.375 44.713 45.100 -0.019 0.000 0.635 287 G HN 0.349 nan 8.290 nan 0.000 0.520 288 L N 0.336 121.447 121.223 -0.187 0.000 2.421 288 L HA 0.418 4.728 4.340 -0.049 0.000 0.263 288 L C -0.870 175.798 176.870 -0.337 0.000 1.122 288 L CA -2.002 52.611 54.840 -0.378 0.000 0.804 288 L CB 1.046 42.624 42.059 -0.801 0.000 1.150 288 L HN -0.168 nan 8.230 nan 0.000 0.457 289 P HA -0.065 nan 4.420 nan 0.000 0.226 289 P C -0.747 176.556 177.300 0.005 0.000 1.153 289 P CA 0.986 64.049 63.100 -0.061 0.000 0.777 289 P CB 0.105 31.851 31.700 0.076 0.000 0.794 290 F N -3.359 116.583 119.950 -0.013 0.000 2.640 290 F HA 0.550 5.047 4.527 -0.049 0.000 0.324 290 F C -0.348 175.423 175.800 -0.048 0.000 1.077 290 F CA -2.394 55.588 58.000 -0.031 0.000 0.965 290 F CB 0.327 39.299 39.000 -0.046 0.000 1.351 290 F HN -0.450 nan 8.300 nan 0.000 0.487 291 I N 2.865 123.554 120.570 0.198 0.000 2.471 291 I HA 0.286 4.427 4.170 -0.049 0.000 0.286 291 I C 0.064 176.274 176.117 0.155 0.000 1.079 291 I CA -0.061 61.285 61.300 0.076 0.000 1.398 291 I CB 0.536 38.550 38.000 0.023 0.000 1.403 291 I HN 0.519 nan 8.210 nan 0.000 0.530 292 R N 5.608 126.132 120.500 0.040 0.000 2.514 292 R HA 0.516 4.826 4.340 -0.049 0.000 0.296 292 R C -1.026 175.275 176.300 0.003 0.000 1.012 292 R CA -0.341 55.783 56.100 0.041 0.000 0.897 292 R CB 1.927 32.244 30.300 0.027 0.000 1.184 292 R HN 0.822 nan 8.270 nan 0.000 0.440 293 T N -0.659 113.880 114.554 -0.024 0.000 2.888 293 T HA 0.712 5.033 4.350 -0.049 0.000 0.288 293 T C -0.528 174.112 174.700 -0.100 0.000 1.063 293 T CA -0.757 61.318 62.100 -0.041 0.000 1.010 293 T CB 1.901 70.746 68.868 -0.039 0.000 1.214 293 T HN 0.466 nan 8.240 nan 0.000 0.533 294 S N -0.389 115.226 115.700 -0.141 0.000 2.595 294 S HA 0.553 4.994 4.470 -0.049 0.000 0.270 294 S C -0.542 173.877 174.600 -0.302 0.000 1.145 294 S CA -0.335 57.706 58.200 -0.264 0.000 0.825 294 S CB 0.905 63.969 63.200 -0.227 0.000 1.107 294 S HN 1.614 nan 8.310 nan 0.000 0.461 295 V N 1.264 120.886 119.914 -0.487 0.000 3.376 295 V HA 0.475 4.565 4.120 -0.049 0.000 0.303 295 V C 0.767 176.660 176.094 -0.335 0.000 1.100 295 V CA 0.685 62.692 62.300 -0.488 0.000 1.126 295 V CB 0.590 31.911 31.823 -0.837 0.000 1.085 295 V HN 0.986 nan 8.190 nan 0.000 0.480 296 D N -0.257 119.997 120.400 -0.242 0.000 2.440 296 D HA 0.102 4.712 4.640 -0.049 0.000 0.216 296 D C 0.453 176.739 176.300 -0.023 0.000 1.150 296 D CA 0.011 53.958 54.000 -0.089 0.000 0.832 296 D CB -0.319 40.477 40.800 -0.006 0.000 0.992 296 D HN 0.965 nan 8.370 nan 0.000 0.502 297 H N -2.114 116.962 119.070 0.010 0.000 2.824 297 H HA 0.686 5.212 4.556 -0.051 0.000 0.345 297 H C 0.061 175.408 175.328 0.032 0.000 1.252 297 H CA -0.995 55.069 56.048 0.026 0.000 1.246 297 H CB 0.930 30.708 29.762 0.027 0.000 1.908 297 H HN -0.062 nan 8.280 nan 0.000 0.601 298 G N -0.968 108.000 108.800 0.280 0.000 2.563 298 G HA2 0.211 4.141 3.960 -0.049 0.000 0.283 298 G HA3 0.211 4.141 3.960 -0.049 0.000 0.283 298 G C 1.001 176.056 174.900 0.258 0.000 1.309 298 G CA 0.058 45.273 45.100 0.192 0.000 1.022 298 G HN 0.772 nan 8.290 nan 0.000 0.501 299 T N -2.866 111.791 114.554 0.171 0.000 3.035 299 T HA 0.248 4.568 4.350 -0.049 0.000 0.268 299 T C 1.649 176.429 174.700 0.133 0.000 1.109 299 T CA 1.247 63.445 62.100 0.163 0.000 1.119 299 T CB -0.365 68.594 68.868 0.152 0.000 0.900 299 T HN 2.026 nan 8.240 nan 0.000 0.503 300 A N 1.807 124.695 122.820 0.113 0.000 2.364 300 A HA -0.126 4.164 4.320 -0.049 0.000 0.288 300 A C 1.504 179.120 177.584 0.054 0.000 1.433 300 A CA 0.631 52.709 52.037 0.067 0.000 0.757 300 A CB -2.180 16.841 19.000 0.035 0.000 1.098 300 A HN 0.484 nan 8.150 nan 0.000 0.380 301 L N 0.090 121.346 121.223 0.055 0.000 2.051 301 L HA -0.250 4.060 4.340 -0.049 0.000 0.214 301 L C 2.529 179.410 176.870 0.017 0.000 1.076 301 L CA 2.843 57.701 54.840 0.030 0.000 0.758 301 L CB -1.591 40.475 42.059 0.012 0.000 0.890 301 L HN 0.923 nan 8.230 nan 0.000 0.433 302 E N -0.227 119.983 120.200 0.018 0.000 2.333 302 E HA -0.173 4.147 4.350 -0.049 0.000 0.198 302 E C 1.997 178.602 176.600 0.008 0.000 1.007 302 E CA 0.861 57.267 56.400 0.010 0.000 0.845 302 E CB -0.425 29.281 29.700 0.010 0.000 0.766 302 E HN 0.486 nan 8.360 nan 0.000 0.507 303 L N 0.067 121.297 121.223 0.012 0.000 2.556 303 L HA 0.333 4.644 4.340 -0.049 0.000 0.226 303 L C 0.942 177.820 176.870 0.013 0.000 1.089 303 L CA -0.221 54.624 54.840 0.009 0.000 0.864 303 L CB -0.059 42.002 42.059 0.004 0.000 1.067 303 L HN 0.069 nan 8.230 nan 0.000 0.477 304 A N 0.782 123.613 122.820 0.018 0.000 2.566 304 A HA 0.324 4.615 4.320 -0.049 0.000 0.245 304 A C 1.492 179.083 177.584 0.011 0.000 1.056 304 A CA 0.863 52.912 52.037 0.020 0.000 0.757 304 A CB -0.483 18.529 19.000 0.020 0.000 0.979 304 A HN 0.627 nan 8.150 nan 0.000 0.508 305 G N 2.284 111.092 108.800 0.012 0.000 2.168 305 G HA2 -0.272 3.658 3.960 -0.049 0.000 0.263 305 G HA3 -0.272 3.658 3.960 -0.049 0.000 0.263 305 G C 0.803 175.706 174.900 0.004 0.000 0.977 305 G CA 0.630 45.733 45.100 0.006 0.000 0.659 305 G HN 0.805 nan 8.290 nan 0.000 0.533 306 R N -0.025 120.477 120.500 0.005 0.000 2.334 306 R HA 0.384 4.694 4.340 -0.049 0.000 0.212 306 R C 1.917 178.219 176.300 0.003 0.000 0.897 306 R CA 0.833 56.934 56.100 0.003 0.000 1.056 306 R CB -0.305 29.996 30.300 0.002 0.000 1.046 306 R HN 1.427 nan 8.270 nan 0.000 0.513 307 G N 0.370 109.173 108.800 0.005 0.000 2.143 307 G HA2 -0.341 3.590 3.960 -0.049 0.000 0.249 307 G HA3 -0.341 3.590 3.960 -0.049 0.000 0.249 307 G C 0.466 175.369 174.900 0.005 0.000 0.981 307 G CA 0.702 45.805 45.100 0.005 0.000 0.665 307 G HN 0.572 nan 8.290 nan 0.000 0.528 308 K N -1.023 119.379 120.400 0.003 0.000 3.045 308 K HA 0.888 5.178 4.320 -0.049 0.000 0.211 308 K C 0.352 176.950 176.600 -0.004 0.000 1.141 308 K CA 1.118 57.405 56.287 -0.000 0.000 1.036 308 K CB 0.558 33.056 32.500 -0.003 0.000 0.851 308 K HN 1.919 nan 8.250 nan 0.000 0.462 309 A N 0.909 123.731 122.820 0.003 0.000 2.290 309 A HA 0.547 4.837 4.320 -0.049 0.000 0.310 309 A C -0.672 176.914 177.584 0.004 0.000 1.202 309 A CA -0.353 51.684 52.037 -0.001 0.000 0.837 309 A CB 0.547 19.561 19.000 0.023 0.000 1.139 309 A HN 0.388 nan 8.150 nan 0.000 0.509 310 D N 2.537 122.924 120.400 -0.023 0.000 2.336 310 D HA 0.140 4.750 4.640 -0.049 0.000 0.249 310 D C 0.530 176.861 176.300 0.052 0.000 1.213 310 D CA 0.135 54.134 54.000 -0.003 0.000 0.870 310 D CB 1.373 42.151 40.800 -0.037 0.000 1.076 310 D HN 0.144 nan 8.370 nan 0.000 0.483 311 V N 4.350 124.318 119.914 0.091 0.000 3.623 311 V HA 0.127 4.218 4.120 -0.049 0.000 0.271 311 V C 1.931 178.140 176.094 0.192 0.000 1.248 311 V CA 1.215 63.612 62.300 0.161 0.000 1.156 311 V CB -0.102 31.793 31.823 0.120 0.000 0.870 311 V HN 0.715 nan 8.190 nan 0.000 0.453 312 G N -0.207 108.677 108.800 0.139 0.000 2.513 312 G HA2 -0.364 3.566 3.960 -0.049 0.000 0.219 312 G HA3 -0.364 3.566 3.960 -0.049 0.000 0.219 312 G C 1.831 176.831 174.900 0.167 0.000 1.160 312 G CA 1.382 46.562 45.100 0.133 0.000 0.767 312 G HN 0.547 nan 8.290 nan 0.000 0.571 313 S N -0.756 115.065 115.700 0.201 0.000 2.368 313 S HA -0.033 4.407 4.470 -0.049 0.000 0.224 313 S C 2.064 176.772 174.600 0.179 0.000 1.029 313 S CA 1.000 59.310 58.200 0.184 0.000 0.988 313 S CB -0.364 62.982 63.200 0.243 0.000 0.838 313 S HN 0.256 nan 8.310 nan 0.000 0.462 314 F N 2.193 122.212 119.950 0.115 0.000 2.134 314 F HA 0.013 4.513 4.527 -0.045 0.000 0.299 314 F C 1.999 177.826 175.800 0.045 0.000 1.097 314 F CA 0.744 58.776 58.000 0.052 0.000 1.264 314 F CB -0.420 38.616 39.000 0.060 0.000 1.001 314 F HN 0.208 nan 8.300 nan 0.000 0.479 315 I N -0.385 120.392 120.570 0.345 0.000 2.226 315 I HA -0.283 3.858 4.170 -0.049 0.000 0.245 315 I C 2.224 178.493 176.117 0.253 0.000 1.100 315 I CA 1.723 63.208 61.300 0.308 0.000 1.374 315 I CB -1.752 36.417 38.000 0.281 0.000 1.057 315 I HN 0.115 nan 8.210 nan 0.000 0.413 316 T N 1.171 115.838 114.554 0.188 0.000 2.821 316 T HA -0.044 4.276 4.350 -0.049 0.000 0.267 316 T C 2.060 176.825 174.700 0.108 0.000 1.046 316 T CA 1.254 63.436 62.100 0.137 0.000 1.139 316 T CB -0.238 68.692 68.868 0.105 0.000 0.871 316 T HN 0.432 nan 8.240 nan 0.000 0.454 317 A N 1.403 124.277 122.820 0.090 0.000 1.902 317 A HA -0.005 4.285 4.320 -0.049 0.000 0.217 317 A C 2.219 179.828 177.584 0.041 0.000 1.181 317 A CA 1.165 53.220 52.037 0.030 0.000 0.623 317 A CB -0.759 18.203 19.000 -0.063 0.000 0.818 317 A HN 0.380 nan 8.150 nan 0.000 0.443 318 L N 0.472 121.744 121.223 0.082 0.000 2.027 318 L HA -0.129 4.181 4.340 -0.049 0.000 0.206 318 L C 1.908 178.815 176.870 0.062 0.000 1.074 318 L CA 2.099 56.936 54.840 -0.005 0.000 0.745 318 L CB -0.992 40.942 42.059 -0.209 0.000 0.898 318 L HN 0.331 nan 8.230 nan 0.000 0.433 319 N N -0.314 118.489 118.700 0.171 0.000 2.104 319 N HA -0.211 4.499 4.740 -0.049 0.000 0.190 319 N C 1.833 177.400 175.510 0.096 0.000 1.024 319 N CA 1.681 54.845 53.050 0.190 0.000 0.853 319 N CB -0.546 38.056 38.487 0.191 0.000 1.008 319 N HN 0.293 nan 8.380 nan 0.000 0.424 320 L N 1.243 122.505 121.223 0.065 0.000 2.017 320 L HA -0.049 4.262 4.340 -0.049 0.000 0.208 320 L C 2.162 179.014 176.870 -0.030 0.000 1.073 320 L CA 1.713 56.565 54.840 0.019 0.000 0.745 320 L CB -1.094 40.980 42.059 0.025 0.000 0.894 320 L HN 0.139 nan 8.230 nan 0.000 0.432 321 A N -0.240 122.565 122.820 -0.025 0.000 1.883 321 A HA -0.226 4.065 4.320 -0.049 0.000 0.217 321 A C 2.293 179.857 177.584 -0.034 0.000 1.186 321 A CA 2.269 54.277 52.037 -0.047 0.000 0.624 321 A CB -0.948 18.029 19.000 -0.039 0.000 0.822 321 A HN 0.532 nan 8.150 nan 0.000 0.444 322 I N -0.452 120.120 120.570 0.004 0.000 2.179 322 I HA -0.206 3.935 4.170 -0.049 0.000 0.242 322 I C 1.330 177.453 176.117 0.010 0.000 1.088 322 I CA 1.002 62.318 61.300 0.027 0.000 1.357 322 I CB -0.357 37.697 38.000 0.090 0.000 1.051 322 I HN 0.256 nan 8.210 nan 0.000 0.409 326 V N 2.826 122.728 119.914 -0.020 0.000 2.332 326 V HA -0.240 3.850 4.120 -0.049 0.000 0.248 326 V C 1.961 178.044 176.094 -0.019 0.000 1.055 326 V CA 2.786 65.079 62.300 -0.012 0.000 1.038 326 V CB -0.537 31.282 31.823 -0.007 0.000 0.651 326 V HN 0.415 nan 8.190 nan 0.000 0.450 327 N N 0.308 118.985 118.700 -0.037 0.000 2.443 327 N HA -0.112 4.598 4.740 -0.049 0.000 0.184 327 N C 1.707 177.197 175.510 -0.033 0.000 1.037 327 N CA 1.855 54.882 53.050 -0.039 0.000 0.896 327 N CB -0.273 38.177 38.487 -0.062 0.000 0.959 327 N HN 0.819 nan 8.380 nan 0.000 0.442 328 T N -3.901 110.637 114.554 -0.028 0.000 2.990 328 T HA 0.201 4.522 4.350 -0.049 0.000 0.249 328 T C 0.889 175.589 174.700 0.000 0.000 1.039 328 T CA -0.028 62.064 62.100 -0.013 0.000 1.036 328 T CB 0.781 69.645 68.868 -0.008 0.000 0.994 328 T HN 0.002 nan 8.240 nan 0.000 0.489 329 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 329 Q HA 0.000 4.310 4.340 -0.049 0.000 0.214 329 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 329 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 329 Q HN 0.000 nan 8.270 nan 0.000 0.481