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_B 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 0.000 176.105 176.094 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 31.830 31.823 0.012 0.000 1.184 3 K N 1.371 121.782 120.400 0.018 0.000 2.270 3 K HA 0.440 4.793 4.320 0.056 0.000 0.276 3 K C -0.367 176.250 176.600 0.029 0.000 1.023 3 K CA 0.092 56.392 56.287 0.021 0.000 0.955 3 K CB 1.115 33.626 32.500 0.018 0.000 0.975 3 K HN 0.622 nan 8.250 nan 0.000 0.471 4 T N 4.501 119.075 114.554 0.035 0.000 2.853 4 T HA 0.016 4.400 4.350 0.056 0.000 0.298 4 T C -0.099 174.632 174.700 0.051 0.000 0.978 4 T CA -0.330 61.797 62.100 0.046 0.000 1.152 4 T CB 0.602 69.501 68.868 0.051 0.000 0.914 4 T HN 0.406 nan 8.240 nan 0.000 0.539 5 Q N 2.398 122.231 119.800 0.054 0.000 2.212 5 Q HA 0.459 4.833 4.340 0.056 0.000 0.238 5 Q C 0.195 176.241 176.000 0.076 0.000 0.955 5 Q CA -0.411 55.427 55.803 0.058 0.000 0.906 5 Q CB 1.339 30.104 28.738 0.046 0.000 1.215 5 Q HN 0.551 nan 8.270 nan 0.000 0.478 6 R N 0.066 120.626 120.500 0.100 0.000 2.562 6 R HA 0.592 4.966 4.340 0.056 0.000 0.298 6 R C -0.546 175.820 176.300 0.109 0.000 0.961 6 R CA -0.699 55.479 56.100 0.131 0.000 0.881 6 R CB 1.682 32.135 30.300 0.254 0.000 1.159 6 R HN 0.449 nan 8.270 nan 0.000 0.450 7 V N -0.357 119.561 119.914 0.007 0.000 2.769 7 V HA 0.653 4.806 4.120 0.056 0.000 0.312 7 V C -0.492 175.454 176.094 -0.247 0.000 1.061 7 V CA -0.890 61.368 62.300 -0.071 0.000 0.931 7 V CB 1.900 33.668 31.823 -0.091 0.000 1.010 7 V HN 0.478 nan 8.190 nan 0.000 0.433 8 V N 5.375 125.062 119.914 -0.380 0.000 2.483 8 V HA 0.664 4.818 4.120 0.056 0.000 0.295 8 V C -0.393 175.493 176.094 -0.346 0.000 1.035 8 V CA -0.536 61.393 62.300 -0.619 0.000 0.896 8 V CB 1.371 32.532 31.823 -1.103 0.000 0.986 8 V HN 0.859 nan 8.190 nan 0.000 0.447 9 I N 5.395 125.791 120.570 -0.289 0.000 2.465 9 I HA 0.440 4.643 4.170 0.056 0.000 0.291 9 I C -0.296 175.769 176.117 -0.087 0.000 1.014 9 I CA -0.533 60.693 61.300 -0.123 0.000 1.093 9 I CB 2.475 40.417 38.000 -0.098 0.000 1.267 9 I HN 0.702 nan 8.210 nan 0.000 0.431 10 T N 2.075 116.639 114.554 0.017 0.000 2.821 10 T HA 0.352 4.736 4.350 0.056 0.000 0.307 10 T C -2.256 172.517 174.700 0.122 0.000 1.034 10 T CA -2.077 60.041 62.100 0.030 0.000 0.953 10 T CB 1.511 70.414 68.868 0.059 0.000 0.968 10 T HN 0.238 nan 8.240 nan 0.000 0.462 11 P HA 0.058 nan 4.420 nan 0.000 0.219 11 P C 1.247 178.644 177.300 0.162 0.000 1.146 11 P CA 1.953 65.142 63.100 0.149 0.000 0.808 11 P CB -0.259 31.491 31.700 0.084 0.000 0.779 12 G N -0.465 108.392 108.800 0.094 0.000 2.499 12 G HA2 -0.244 3.749 3.960 0.056 0.000 0.232 12 G HA3 -0.244 3.749 3.960 0.056 0.000 0.232 12 G C -0.519 174.419 174.900 0.064 0.000 1.251 12 G CA -0.228 44.899 45.100 0.045 0.000 0.917 12 G HN 0.343 nan 8.290 nan 0.000 0.580 13 E N 2.668 122.890 120.200 0.038 0.000 2.752 13 E HA 0.182 4.566 4.350 0.056 0.000 0.241 13 E C -0.103 176.544 176.600 0.078 0.000 1.016 13 E CA -0.232 56.197 56.400 0.049 0.000 0.952 13 E CB 0.676 30.404 29.700 0.047 0.000 0.921 13 E HN 0.254 nan 8.360 nan 0.000 0.515 14 P HA -0.242 nan 4.420 nan 0.000 0.218 14 P C 0.631 177.927 177.300 -0.006 0.000 1.148 14 P CA 1.752 64.874 63.100 0.036 0.000 0.822 14 P CB 0.154 31.804 31.700 -0.084 0.000 0.784 15 A N -0.294 122.514 122.820 -0.019 0.000 2.123 15 A HA 0.277 4.630 4.320 0.056 0.000 0.214 15 A C 1.596 179.178 177.584 -0.003 0.000 1.152 15 A CA 0.772 52.792 52.037 -0.029 0.000 0.728 15 A CB -1.114 17.853 19.000 -0.056 0.000 0.814 15 A HN 0.336 nan 8.150 nan 0.000 0.464 16 G N -0.327 108.489 108.800 0.026 0.000 2.508 16 G HA2 0.373 4.366 3.960 0.056 0.000 0.278 16 G HA3 0.373 4.366 3.960 0.056 0.000 0.278 16 G C 0.936 175.874 174.900 0.064 0.000 1.389 16 G CA 0.016 45.149 45.100 0.054 0.000 1.050 16 G HN 0.596 nan 8.290 nan 0.000 0.522 17 I N -1.746 118.877 120.570 0.089 0.000 3.291 17 I HA 0.158 4.362 4.170 0.056 0.000 0.279 17 I C 2.173 178.371 176.117 0.135 0.000 1.294 17 I CA 0.707 62.060 61.300 0.089 0.000 1.428 17 I CB -0.481 37.562 38.000 0.071 0.000 1.070 17 I HN 0.448 nan 8.210 nan 0.000 0.478 18 G N 2.864 111.769 108.800 0.175 0.000 2.599 18 G HA2 -0.226 3.768 3.960 0.056 0.000 0.219 18 G HA3 -0.226 3.768 3.960 0.056 0.000 0.219 18 G C -0.403 174.566 174.900 0.115 0.000 1.193 18 G CA 1.440 46.673 45.100 0.221 0.000 0.778 18 G HN 0.384 nan 8.290 nan 0.000 0.589 19 P HA -0.036 nan 4.420 nan 0.000 0.215 19 P C 1.005 178.295 177.300 -0.015 0.000 1.153 19 P CA 1.630 64.738 63.100 0.014 0.000 0.853 19 P CB -0.100 31.611 31.700 0.019 0.000 0.788 20 D N -0.980 119.424 120.400 0.007 0.000 2.092 20 D HA -0.154 4.519 4.640 0.056 0.000 0.193 20 D C 1.740 178.026 176.300 -0.023 0.000 0.994 20 D CA 1.092 55.090 54.000 -0.002 0.000 0.828 20 D CB -0.996 39.813 40.800 0.015 0.000 0.963 20 D HN -0.003 nan 8.370 nan 0.000 0.450 21 L N 0.153 121.372 121.223 -0.006 0.000 2.127 21 L HA -0.114 4.259 4.340 0.056 0.000 0.211 21 L C 2.299 178.991 176.870 -0.298 0.000 1.089 21 L CA 0.983 55.789 54.840 -0.057 0.000 0.757 21 L CB -0.617 41.533 42.059 0.151 0.000 0.899 21 L HN 0.024 nan 8.230 nan 0.000 0.434 22 V N -1.666 118.046 119.914 -0.337 0.000 2.488 22 V HA -0.168 3.986 4.120 0.056 0.000 0.246 22 V C 2.348 178.318 176.094 -0.206 0.000 1.046 22 V CA 0.977 63.036 62.300 -0.401 0.000 1.053 22 V CB -0.006 31.632 31.823 -0.308 0.000 0.679 22 V HN 0.205 nan 8.190 nan 0.000 0.458 23 V N -0.217 119.628 119.914 -0.116 0.000 2.594 23 V HA -0.281 3.872 4.120 0.056 0.000 0.253 23 V C 2.355 178.431 176.094 -0.030 0.000 1.069 23 V CA 1.835 64.100 62.300 -0.057 0.000 1.082 23 V CB -0.588 31.214 31.823 -0.034 0.000 0.680 23 V HN 0.617 nan 8.190 nan 0.000 0.469 24 Q N -0.505 119.274 119.800 -0.035 0.000 2.096 24 Q HA -0.052 4.321 4.340 0.056 0.000 0.197 24 Q C 2.548 178.579 176.000 0.052 0.000 0.964 24 Q CA 1.633 57.441 55.803 0.008 0.000 0.838 24 Q CB -0.389 28.355 28.738 0.011 0.000 0.906 24 Q HN 0.633 nan 8.270 nan 0.000 0.444 25 L N 0.753 121.983 121.223 0.011 0.000 2.043 25 L HA -0.114 4.259 4.340 0.056 0.000 0.212 25 L C 2.568 179.615 176.870 0.296 0.000 1.075 25 L CA 2.508 57.424 54.840 0.126 0.000 0.752 25 L CB -2.204 39.739 42.059 -0.194 0.000 0.891 25 L HN 0.382 nan 8.230 nan 0.000 0.432 26 A N -1.692 121.200 122.820 0.119 0.000 2.024 26 A HA -0.220 4.134 4.320 0.056 0.000 0.220 26 A C 2.122 179.809 177.584 0.173 0.000 1.164 26 A CA 1.252 53.382 52.037 0.154 0.000 0.643 26 A CB -0.525 18.500 19.000 0.040 0.000 0.806 26 A HN 0.761 nan 8.150 nan 0.000 0.451 27 Q N -0.167 119.705 119.800 0.121 0.000 2.561 27 Q HA -0.097 4.276 4.340 0.056 0.000 0.217 27 Q C 0.594 176.619 176.000 0.042 0.000 0.980 27 Q CA 0.948 56.792 55.803 0.068 0.000 0.927 27 Q CB -0.351 28.412 28.738 0.042 0.000 0.980 27 Q HN 0.925 nan 8.270 nan 0.000 0.525 28 R N -0.731 119.806 120.500 0.063 0.000 2.837 28 R HA 0.458 4.831 4.340 0.056 0.000 0.271 28 R C -0.548 175.615 176.300 -0.230 0.000 0.993 28 R CA -0.828 55.197 56.100 -0.125 0.000 0.931 28 R CB 1.421 31.558 30.300 -0.271 0.000 1.206 28 R HN -0.247 nan 8.270 nan 0.000 0.474 29 E N 1.003 121.020 120.200 -0.304 0.000 2.390 29 E HA 0.082 4.466 4.350 0.056 0.000 0.261 29 E C -0.877 175.382 176.600 -0.568 0.000 1.076 29 E CA 0.252 56.512 56.400 -0.232 0.000 0.905 29 E CB 0.631 30.248 29.700 -0.138 0.000 0.984 29 E HN 0.446 nan 8.360 nan 0.000 0.427 30 W N 0.567 121.869 121.300 0.003 0.000 3.033 30 W HA 0.265 4.958 4.660 0.055 0.000 0.336 30 W C -1.662 174.863 176.519 0.009 0.000 1.173 30 W CA -1.544 55.805 57.345 0.006 0.000 1.185 30 W CB 1.078 30.540 29.460 0.004 0.000 1.425 30 W HN 0.339 nan 8.180 nan 0.000 0.536 31 P HA -0.022 nan 4.420 nan 0.000 0.245 31 P C 0.042 177.426 177.300 0.141 0.000 1.206 31 P CA 0.777 63.961 63.100 0.140 0.000 0.781 31 P CB 0.662 32.426 31.700 0.106 0.000 0.994 32 V N -3.250 116.774 119.914 0.184 0.000 3.113 32 V HA 0.555 4.708 4.120 0.056 0.000 0.316 32 V C -0.288 175.872 176.094 0.111 0.000 1.125 32 V CA -1.620 60.752 62.300 0.120 0.000 1.026 32 V CB 1.997 33.870 31.823 0.083 0.000 1.080 32 V HN -0.135 nan 8.190 nan 0.000 0.444 33 E N 1.358 121.604 120.200 0.077 0.000 2.259 33 E HA 0.444 4.827 4.350 0.056 0.000 0.281 33 E C -1.106 175.493 176.600 -0.003 0.000 1.027 33 E CA -0.625 55.813 56.400 0.065 0.000 0.838 33 E CB 1.211 30.967 29.700 0.093 0.000 1.066 33 E HN 0.741 nan 8.360 nan 0.000 0.401 34 L N 5.520 126.713 121.223 -0.050 0.000 2.288 34 L HA 0.262 4.636 4.340 0.056 0.000 0.283 34 L C -0.736 176.045 176.870 -0.150 0.000 1.072 34 L CA -0.863 53.882 54.840 -0.159 0.000 0.862 34 L CB 1.008 42.907 42.059 -0.267 0.000 1.245 34 L HN 0.401 nan 8.230 nan 0.000 0.432 35 V N 4.652 124.441 119.914 -0.209 0.000 2.389 35 V HA 0.144 4.297 4.120 0.056 0.000 0.264 35 V C 0.398 176.288 176.094 -0.341 0.000 1.049 35 V CA -0.419 61.707 62.300 -0.290 0.000 0.932 35 V CB 1.482 32.995 31.823 -0.516 0.000 1.011 35 V HN 0.365 nan 8.190 nan 0.000 0.475 36 V N 4.955 124.730 119.914 -0.232 0.000 2.348 36 V HA 0.175 4.328 4.120 0.056 0.000 0.270 36 V C 0.384 176.372 176.094 -0.177 0.000 1.037 36 V CA -0.441 61.742 62.300 -0.194 0.000 0.872 36 V CB 1.310 33.053 31.823 -0.132 0.000 1.002 36 V HN 0.992 nan 8.190 nan 0.000 0.464 37 C N 6.804 125.983 119.300 -0.202 0.000 2.289 37 C HA 0.794 5.287 4.460 0.056 0.000 0.340 37 C C 0.595 175.526 174.990 -0.098 0.000 1.152 37 C CA 0.322 59.241 59.018 -0.165 0.000 1.650 37 C CB -1.844 25.776 27.740 -0.200 0.000 2.203 37 C HN 1.091 nan 8.230 nan 0.000 0.511 38 A N 4.584 127.389 122.820 -0.024 0.000 2.467 38 A HA 0.527 4.880 4.320 0.056 0.000 0.301 38 A C -1.349 176.338 177.584 0.172 0.000 1.126 38 A CA -0.428 51.669 52.037 0.101 0.000 0.632 38 A CB 0.457 19.522 19.000 0.109 0.000 1.331 38 A HN 0.665 nan 8.150 nan 0.000 0.482 39 D N 0.765 121.329 120.400 0.274 0.000 2.316 39 D HA 0.449 5.123 4.640 0.056 0.000 0.245 39 D C 1.345 177.677 176.300 0.053 0.000 1.171 39 D CA 0.461 54.545 54.000 0.139 0.000 0.856 39 D CB 1.695 42.505 40.800 0.016 0.000 1.090 39 D HN 0.678 nan 8.370 nan 0.000 0.476 40 A N 3.846 126.689 122.820 0.039 0.000 1.869 40 A HA -0.250 4.104 4.320 0.056 0.000 0.218 40 A C 2.116 179.702 177.584 0.002 0.000 1.203 40 A CA 2.262 54.310 52.037 0.019 0.000 0.638 40 A CB -0.915 18.097 19.000 0.020 0.000 0.831 40 A HN 0.703 nan 8.150 nan 0.000 0.450 41 T N -0.072 114.478 114.554 -0.007 0.000 2.699 41 T HA -0.202 4.182 4.350 0.056 0.000 0.268 41 T C 1.825 176.506 174.700 -0.031 0.000 1.036 41 T CA 1.651 63.739 62.100 -0.021 0.000 1.147 41 T CB -0.489 68.361 68.868 -0.030 0.000 0.862 41 T HN 0.391 nan 8.240 nan 0.000 0.446 42 L N 0.950 122.147 121.223 -0.045 0.000 2.013 42 L HA -0.060 4.313 4.340 0.056 0.000 0.212 42 L C 2.181 179.034 176.870 -0.027 0.000 1.073 42 L CA 1.729 56.537 54.840 -0.054 0.000 0.753 42 L CB -0.692 41.321 42.059 -0.077 0.000 0.890 42 L HN 0.275 nan 8.230 nan 0.000 0.432 43 L N -1.493 119.722 121.223 -0.013 0.000 2.056 43 L HA -0.182 4.191 4.340 0.056 0.000 0.207 43 L C 2.393 179.255 176.870 -0.013 0.000 1.078 43 L CA 1.646 56.478 54.840 -0.012 0.000 0.749 43 L CB -1.199 40.855 42.059 -0.010 0.000 0.901 43 L HN 0.289 nan 8.230 nan 0.000 0.433 44 T N -0.184 114.363 114.554 -0.011 0.000 2.674 44 T HA -0.145 4.238 4.350 0.056 0.000 0.265 44 T C 1.741 176.433 174.700 -0.013 0.000 1.039 44 T CA 1.593 63.687 62.100 -0.010 0.000 1.150 44 T CB -0.234 68.630 68.868 -0.008 0.000 0.864 44 T HN 0.289 nan 8.240 nan 0.000 0.427 45 N N 0.852 119.541 118.700 -0.017 0.000 2.043 45 N HA -0.077 4.696 4.740 0.056 0.000 0.193 45 N C 1.982 177.482 175.510 -0.018 0.000 1.037 45 N CA 1.038 54.077 53.050 -0.019 0.000 0.851 45 N CB -0.411 38.060 38.487 -0.027 0.000 1.027 45 N HN 0.115 nan 8.380 nan 0.000 0.422 46 R N 1.069 121.558 120.500 -0.019 0.000 2.152 46 R HA 0.071 4.445 4.340 0.056 0.000 0.232 46 R C 1.829 178.121 176.300 -0.013 0.000 1.117 46 R CA 1.229 57.320 56.100 -0.016 0.000 0.981 46 R CB -0.723 29.569 30.300 -0.015 0.000 0.870 46 R HN 0.272 nan 8.270 nan 0.000 0.451 47 A N -0.142 122.671 122.820 -0.012 0.000 1.873 47 A HA 0.022 4.376 4.320 0.056 0.000 0.215 47 A C 2.320 179.900 177.584 -0.007 0.000 1.186 47 A CA 1.506 53.537 52.037 -0.009 0.000 0.616 47 A CB -1.019 17.976 19.000 -0.008 0.000 0.823 47 A HN 0.409 nan 8.150 nan 0.000 0.442 48 A N -0.221 122.594 122.820 -0.008 0.000 1.841 48 A HA -0.223 4.130 4.320 0.056 0.000 0.216 48 A C 2.245 179.824 177.584 -0.008 0.000 1.199 48 A CA 2.077 54.109 52.037 -0.008 0.000 0.621 48 A CB -0.751 18.244 19.000 -0.009 0.000 0.835 48 A HN 0.506 nan 8.150 nan 0.000 0.445 49 M N -1.432 118.162 119.600 -0.010 0.000 2.192 49 M HA -0.207 4.306 4.480 0.056 0.000 0.256 49 M C 1.337 177.633 176.300 -0.007 0.000 1.076 49 M CA 1.290 56.585 55.300 -0.009 0.000 1.075 49 M CB -0.361 32.233 32.600 -0.011 0.000 1.368 49 M HN 0.312 nan 8.290 nan 0.000 0.406 50 L N -1.006 120.213 121.223 -0.006 0.000 2.592 50 L HA 0.231 4.605 4.340 0.056 0.000 0.227 50 L C 1.508 178.376 176.870 -0.003 0.000 1.127 50 L CA 0.778 55.615 54.840 -0.004 0.000 0.884 50 L CB -0.550 41.507 42.059 -0.004 0.000 1.065 50 L HN 0.492 nan 8.230 nan 0.000 0.457 51 G N -0.022 108.776 108.800 -0.004 0.000 2.160 51 G HA2 -0.277 3.716 3.960 0.056 0.000 0.251 51 G HA3 -0.277 3.716 3.960 0.056 0.000 0.251 51 G C 0.209 175.108 174.900 -0.001 0.000 1.008 51 G CA 0.294 45.392 45.100 -0.002 0.000 0.724 51 G HN 0.271 nan 8.290 nan 0.000 0.514 52 L N 1.308 122.530 121.223 -0.001 0.000 2.325 52 L HA 0.538 4.912 4.340 0.056 0.000 0.278 52 L C -1.491 175.380 176.870 0.002 0.000 1.023 52 L CA -2.337 52.504 54.840 0.001 0.000 0.811 52 L CB 1.902 43.963 42.059 0.002 0.000 1.249 52 L HN -0.031 nan 8.230 nan 0.000 0.431 53 P HA 0.332 nan 4.420 nan 0.000 0.277 53 P C -1.284 176.020 177.300 0.007 0.000 1.240 53 P CA -0.445 62.658 63.100 0.005 0.000 0.798 53 P CB 2.127 33.831 31.700 0.006 0.000 0.979 54 L N 1.370 122.597 121.223 0.006 0.000 2.565 54 L HA 0.450 4.823 4.340 0.056 0.000 0.261 54 L C -1.322 175.553 176.870 0.008 0.000 0.932 54 L CA 0.126 54.971 54.840 0.007 0.000 0.878 54 L CB 2.040 44.100 42.059 0.001 0.000 1.333 54 L HN 0.331 nan 8.230 nan 0.000 0.409 55 T N 5.786 120.347 114.554 0.013 0.000 2.841 55 T HA 0.636 5.020 4.350 0.056 0.000 0.285 55 T C -0.734 173.976 174.700 0.016 0.000 0.991 55 T CA -0.337 61.771 62.100 0.014 0.000 0.966 55 T CB 1.152 70.031 68.868 0.017 0.000 0.962 55 T HN 0.463 nan 8.240 nan 0.000 0.438 56 L N 4.532 125.765 121.223 0.016 0.000 2.296 56 L HA 0.602 4.975 4.340 0.056 0.000 0.286 56 L C 0.462 177.348 176.870 0.026 0.000 1.023 56 L CA -0.987 53.864 54.840 0.018 0.000 0.812 56 L CB 1.123 43.191 42.059 0.015 0.000 1.223 56 L HN 0.519 nan 8.230 nan 0.000 0.421 57 R N 3.313 123.834 120.500 0.034 0.000 2.532 57 R HA 0.602 4.975 4.340 0.056 0.000 0.295 57 R C -2.748 173.588 176.300 0.060 0.000 0.968 57 R CA -2.033 54.093 56.100 0.042 0.000 0.916 57 R CB 1.005 31.331 30.300 0.044 0.000 1.124 57 R HN 0.269 nan 8.270 nan 0.000 0.463 58 P HA -0.090 nan 4.420 nan 0.000 0.275 58 P C -1.123 176.260 177.300 0.138 0.000 1.227 58 P CA -0.258 62.896 63.100 0.091 0.000 0.781 58 P CB 0.488 32.224 31.700 0.060 0.000 0.906 59 Y N 2.489 122.811 120.300 0.036 0.000 2.569 59 Y HA 0.116 4.700 4.550 0.056 0.000 0.332 59 Y C -0.193 175.736 175.900 0.049 0.000 1.120 59 Y CA 0.123 58.256 58.100 0.056 0.000 1.416 59 Y CB 0.037 38.547 38.460 0.083 0.000 1.210 59 Y HN 0.208 nan 8.280 nan 0.000 0.528 60 S N 9.314 124.862 115.700 -0.253 0.000 2.130 60 S HA 0.181 4.684 4.470 0.056 0.000 0.165 60 S C -1.732 172.619 174.600 -0.415 0.000 1.677 60 S CA -0.930 57.082 58.200 -0.313 0.000 1.227 60 S CB 0.826 63.958 63.200 -0.114 0.000 1.115 60 S HN 0.679 nan 8.310 nan 0.000 0.452 61 P HA -0.189 nan 4.420 nan 0.000 0.218 61 P C 0.684 177.858 177.300 -0.210 0.000 1.147 61 P CA 1.353 64.166 63.100 -0.478 0.000 0.827 61 P CB 0.133 31.541 31.700 -0.486 0.000 0.778 62 N N -0.807 117.785 118.700 -0.179 0.000 2.457 62 N HA 0.004 4.777 4.740 0.056 0.000 0.180 62 N C 0.697 176.165 175.510 -0.071 0.000 1.050 62 N CA 0.502 53.491 53.050 -0.101 0.000 0.906 62 N CB -0.201 38.236 38.487 -0.084 0.000 0.968 62 N HN 0.151 nan 8.380 nan 0.000 0.445 63 S N 0.973 116.628 115.700 -0.075 0.000 2.646 63 S HA 0.471 4.974 4.470 0.056 0.000 0.276 63 S C -2.395 172.193 174.600 -0.020 0.000 1.222 63 S CA -0.977 57.199 58.200 -0.039 0.000 1.014 63 S CB 1.553 64.734 63.200 -0.031 0.000 0.991 63 S HN -0.006 nan 8.310 nan 0.000 0.533 64 P HA 0.300 nan 4.420 nan 0.000 0.276 64 P C -1.105 176.213 177.300 0.030 0.000 1.230 64 P CA -0.317 62.789 63.100 0.011 0.000 0.776 64 P CB 0.353 32.059 31.700 0.011 0.000 0.888 65 A N 3.479 126.327 122.820 0.047 0.000 2.498 65 A HA 0.201 4.555 4.320 0.056 0.000 0.239 65 A C 0.001 177.622 177.584 0.061 0.000 1.068 65 A CA 0.196 52.277 52.037 0.073 0.000 0.766 65 A CB -0.192 18.861 19.000 0.088 0.000 1.003 65 A HN 0.450 nan 8.150 nan 0.000 0.497 66 Q N 2.020 121.861 119.800 0.068 0.000 2.340 66 Q HA 0.415 4.788 4.340 0.056 0.000 0.268 66 Q C -2.689 173.356 176.000 0.075 0.000 1.031 66 Q CA -2.195 53.644 55.803 0.061 0.000 0.804 66 Q CB 1.865 30.635 28.738 0.053 0.000 1.286 66 Q HN 0.544 nan 8.270 nan 0.000 0.448 67 P HA -0.076 nan 4.420 nan 0.000 0.264 67 P C -0.296 177.072 177.300 0.114 0.000 1.183 67 P CA -0.013 63.148 63.100 0.101 0.000 0.763 67 P CB 0.649 32.401 31.700 0.086 0.000 0.807 68 Q N 2.142 122.041 119.800 0.165 0.000 2.289 68 Q HA 0.160 4.534 4.340 0.056 0.000 0.273 68 Q C 0.006 176.111 176.000 0.176 0.000 1.029 68 Q CA 0.352 56.261 55.803 0.177 0.000 0.896 68 Q CB -0.116 28.756 28.738 0.223 0.000 1.182 68 Q HN 0.475 nan 8.270 nan 0.000 0.385 69 T N 0.927 115.549 114.554 0.114 0.000 2.856 69 T HA 0.691 5.074 4.350 0.056 0.000 0.292 69 T C 0.133 174.883 174.700 0.083 0.000 0.980 69 T CA -0.542 61.604 62.100 0.077 0.000 1.091 69 T CB 1.209 70.106 68.868 0.049 0.000 0.936 69 T HN 0.724 nan 8.240 nan 0.000 0.503 70 A N 1.981 124.830 122.820 0.049 0.000 2.603 70 A HA 0.441 4.794 4.320 0.056 0.000 0.235 70 A C 1.719 179.332 177.584 0.047 0.000 1.035 70 A CA 0.340 52.402 52.037 0.043 0.000 0.755 70 A CB -1.340 17.659 19.000 -0.003 0.000 0.954 70 A HN 2.463 nan 8.150 nan 0.000 0.511 71 G N 1.142 109.976 108.800 0.056 0.000 2.148 71 G HA2 -0.034 3.959 3.960 0.056 0.000 0.254 71 G HA3 -0.034 3.959 3.960 0.056 0.000 0.254 71 G C 0.483 175.406 174.900 0.040 0.000 0.981 71 G CA 1.265 46.389 45.100 0.040 0.000 0.670 71 G HN 2.701 nan 8.290 nan 0.000 0.528 72 T N -2.297 112.291 114.554 0.056 0.000 2.883 72 T HA 0.826 5.210 4.350 0.056 0.000 0.296 72 T C -0.720 174.006 174.700 0.043 0.000 1.117 72 T CA -0.846 61.281 62.100 0.045 0.000 1.006 72 T CB 2.953 71.849 68.868 0.048 0.000 1.191 72 T HN 0.796 nan 8.240 nan 0.000 0.508 73 L N 0.583 121.819 121.223 0.022 0.000 2.506 73 L HA 0.550 4.923 4.340 0.056 0.000 0.257 73 L C -0.557 176.315 176.870 0.004 0.000 0.964 73 L CA -1.019 53.818 54.840 -0.005 0.000 0.836 73 L CB 2.947 44.985 42.059 -0.035 0.000 1.384 73 L HN 0.813 nan 8.230 nan 0.000 0.410 74 T N 2.665 117.216 114.554 -0.005 0.000 2.806 74 T HA 0.517 4.900 4.350 0.056 0.000 0.290 74 T C -0.583 174.119 174.700 0.002 0.000 0.966 74 T CA -0.236 61.882 62.100 0.029 0.000 1.060 74 T CB 1.408 70.314 68.868 0.064 0.000 0.927 74 T HN 0.244 nan 8.240 nan 0.000 0.485 75 L N 4.436 125.682 121.223 0.038 0.000 2.296 75 L HA 0.646 5.019 4.340 0.056 0.000 0.286 75 L C -1.059 175.842 176.870 0.053 0.000 1.023 75 L CA -0.904 53.947 54.840 0.019 0.000 0.812 75 L CB 1.251 43.326 42.059 0.027 0.000 1.223 75 L HN 0.507 nan 8.230 nan 0.000 0.421 76 L N 8.567 129.778 121.223 -0.020 0.000 2.335 76 L HA 0.595 4.969 4.340 0.056 0.000 0.268 76 L C -2.336 174.541 176.870 0.012 0.000 1.037 76 L CA -2.159 52.678 54.840 -0.006 0.000 0.895 76 L CB 0.600 42.548 42.059 -0.184 0.000 1.266 76 L HN 0.431 nan 8.230 nan 0.000 0.439 77 P HA 0.062 nan 4.420 nan 0.000 0.263 77 P C -1.035 176.304 177.300 0.066 0.000 1.195 77 P CA 0.221 63.359 63.100 0.063 0.000 0.762 77 P CB 1.117 32.859 31.700 0.069 0.000 0.799 78 V N 3.261 123.229 119.914 0.090 0.000 2.668 78 V HA 0.498 4.651 4.120 0.056 0.000 0.304 78 V C 0.163 176.393 176.094 0.228 0.000 1.071 78 V CA -0.950 61.416 62.300 0.110 0.000 0.894 78 V CB 1.915 33.743 31.823 0.009 0.000 1.008 78 V HN 0.701 nan 8.190 nan 0.000 0.425 79 A N 5.373 128.303 122.820 0.184 0.000 2.331 79 A HA 0.790 5.143 4.320 0.056 0.000 0.283 79 A C -0.248 177.448 177.584 0.185 0.000 1.142 79 A CA -0.367 51.761 52.037 0.151 0.000 0.812 79 A CB 0.354 19.400 19.000 0.076 0.000 1.074 79 A HN 0.843 nan 8.150 nan 0.000 0.497 80 L N 1.648 122.859 121.223 -0.020 0.000 2.467 80 L HA 0.177 4.551 4.340 0.056 0.000 0.270 80 L C 1.465 178.306 176.870 -0.049 0.000 1.205 80 L CA -0.325 54.388 54.840 -0.211 0.000 0.828 80 L CB 0.412 42.248 42.059 -0.371 0.000 1.101 80 L HN 0.814 nan 8.230 nan 0.000 0.479 81 R N 1.293 121.781 120.500 -0.020 0.000 2.210 81 R HA 0.325 4.699 4.340 0.056 0.000 0.203 81 R C -0.219 176.069 176.300 -0.020 0.000 1.010 81 R CA 0.446 56.553 56.100 0.013 0.000 1.008 81 R CB 0.218 30.559 30.300 0.067 0.000 0.923 81 R HN 0.721 nan 8.270 nan 0.000 0.469 82 A N -0.162 122.624 122.820 -0.057 0.000 2.587 82 A HA 0.662 5.016 4.320 0.056 0.000 0.293 82 A C -2.734 174.798 177.584 -0.088 0.000 1.087 82 A CA -1.734 50.268 52.037 -0.058 0.000 0.692 82 A CB 0.977 19.953 19.000 -0.040 0.000 1.291 82 A HN -0.131 nan 8.150 nan 0.000 0.407 83 P HA 0.274 nan 4.420 nan 0.000 0.266 83 P C -0.740 176.509 177.300 -0.086 0.000 1.193 83 P CA 0.082 63.138 63.100 -0.074 0.000 0.770 83 P CB 0.486 32.155 31.700 -0.052 0.000 0.836 84 V N 3.131 122.989 119.914 -0.093 0.000 2.459 84 V HA 0.379 4.532 4.120 0.056 0.000 0.295 84 V C 0.154 176.208 176.094 -0.067 0.000 1.029 84 V CA -0.138 62.106 62.300 -0.093 0.000 0.874 84 V CB 1.909 33.660 31.823 -0.119 0.000 0.985 84 V HN 0.476 nan 8.190 nan 0.000 0.438 85 T N 4.192 118.710 114.554 -0.059 0.000 2.833 85 T HA 0.562 4.945 4.350 0.056 0.000 0.297 85 T C 0.261 174.935 174.700 -0.043 0.000 1.015 85 T CA -0.206 61.866 62.100 -0.046 0.000 0.963 85 T CB 1.241 70.085 68.868 -0.041 0.000 0.955 85 T HN 0.987 nan 8.240 nan 0.000 0.449 86 A N 2.073 124.872 122.820 -0.036 0.000 2.603 86 A HA 0.449 4.802 4.320 0.056 0.000 0.235 86 A C 1.670 179.237 177.584 -0.027 0.000 1.035 86 A CA 0.795 52.816 52.037 -0.028 0.000 0.755 86 A CB -0.712 18.276 19.000 -0.019 0.000 0.954 86 A HN 1.763 nan 8.150 nan 0.000 0.511 87 G N 1.102 109.887 108.800 -0.026 0.000 2.179 87 G HA2 -0.237 3.756 3.960 0.056 0.000 0.260 87 G HA3 -0.237 3.756 3.960 0.056 0.000 0.260 87 G C 0.093 174.968 174.900 -0.042 0.000 0.977 87 G CA 0.741 45.825 45.100 -0.026 0.000 0.641 87 G HN 1.082 nan 8.290 nan 0.000 0.533 88 Q N -0.002 119.766 119.800 -0.053 0.000 2.327 88 Q HA 0.639 5.012 4.340 0.056 0.000 0.270 88 Q C -0.005 175.941 176.000 -0.090 0.000 1.022 88 Q CA -0.744 55.020 55.803 -0.066 0.000 0.773 88 Q CB 1.991 30.697 28.738 -0.053 0.000 1.251 88 Q HN 0.351 nan 8.270 nan 0.000 0.457 89 L N 1.847 122.996 121.223 -0.124 0.000 2.410 89 L HA 0.476 4.849 4.340 0.056 0.000 0.273 89 L C 0.033 176.834 176.870 -0.115 0.000 1.152 89 L CA -0.339 54.406 54.840 -0.159 0.000 0.855 89 L CB 0.600 42.498 42.059 -0.268 0.000 1.129 89 L HN 0.623 nan 8.230 nan 0.000 0.463 90 A N 3.051 125.809 122.820 -0.103 0.000 2.310 90 A HA 0.472 4.826 4.320 0.056 0.000 0.304 90 A C 0.827 178.366 177.584 -0.074 0.000 1.231 90 A CA -0.648 51.344 52.037 -0.076 0.000 0.799 90 A CB 1.136 20.097 19.000 -0.066 0.000 1.162 90 A HN 0.665 nan 8.150 nan 0.000 0.486 91 V N 1.015 120.888 119.914 -0.067 0.000 2.317 91 V HA -0.257 3.896 4.120 0.056 0.000 0.251 91 V C 2.388 178.443 176.094 -0.065 0.000 1.065 91 V CA 3.000 65.256 62.300 -0.073 0.000 1.049 91 V CB -1.880 29.913 31.823 -0.049 0.000 0.651 91 V HN 0.942 nan 8.190 nan 0.000 0.450 92 E N 1.005 121.202 120.200 -0.005 0.000 2.130 92 E HA -0.343 4.040 4.350 0.056 0.000 0.196 92 E C 1.782 178.432 176.600 0.083 0.000 0.998 92 E CA 2.042 58.488 56.400 0.077 0.000 0.806 92 E CB -1.411 28.322 29.700 0.055 0.000 0.738 92 E HN 0.886 nan 8.360 nan 0.000 0.459 93 N N -0.383 118.321 118.700 0.007 0.000 2.521 93 N HA 0.090 4.864 4.740 0.056 0.000 0.188 93 N C 1.953 177.481 175.510 0.031 0.000 1.146 93 N CA 0.212 53.280 53.050 0.029 0.000 0.893 93 N CB 0.090 38.549 38.487 -0.047 0.000 0.975 93 N HN 0.460 nan 8.380 nan 0.000 0.451 94 G N 0.477 109.212 108.800 -0.110 0.000 2.422 94 G HA2 -0.237 3.756 3.960 0.056 0.000 0.218 94 G HA3 -0.237 3.756 3.960 0.056 0.000 0.218 94 G C 1.144 175.904 174.900 -0.232 0.000 1.146 94 G CA 0.596 45.557 45.100 -0.231 0.000 0.769 94 G HN 0.446 nan 8.290 nan 0.000 0.547 95 H N -1.146 117.909 119.070 -0.025 0.000 2.421 95 H HA -0.097 4.493 4.556 0.056 0.000 0.298 95 H C 2.090 177.417 175.328 -0.001 0.000 1.087 95 H CA 1.333 57.372 56.048 -0.016 0.000 1.330 95 H CB -0.239 29.531 29.762 0.014 0.000 1.388 95 H HN 0.558 nan 8.280 nan 0.000 0.526 96 Y N 1.679 121.991 120.300 0.021 0.000 2.153 96 Y HA -0.174 4.410 4.550 0.056 0.000 0.289 96 Y C 2.430 178.285 175.900 -0.074 0.000 1.127 96 Y CA 1.040 59.131 58.100 -0.016 0.000 1.131 96 Y CB -0.586 37.860 38.460 -0.023 0.000 0.995 96 Y HN -0.140 nan 8.280 nan 0.000 0.505 97 V N -0.142 119.664 119.914 -0.181 0.000 2.252 97 V HA -0.361 3.792 4.120 0.056 0.000 0.249 97 V C 2.423 178.261 176.094 -0.427 0.000 1.056 97 V CA 2.040 64.128 62.300 -0.354 0.000 1.022 97 V CB -1.130 30.535 31.823 -0.264 0.000 0.641 97 V HN 0.413 nan 8.190 nan 0.000 0.445 98 V N -0.210 119.476 119.914 -0.381 0.000 2.332 98 V HA -0.313 3.841 4.120 0.056 0.000 0.248 98 V C 2.475 178.427 176.094 -0.236 0.000 1.055 98 V CA 2.390 64.453 62.300 -0.395 0.000 1.038 98 V CB -0.615 31.068 31.823 -0.234 0.000 0.651 98 V HN 0.680 nan 8.190 nan 0.000 0.450 99 E N 0.371 120.480 120.200 -0.151 0.000 2.077 99 E HA -0.244 4.140 4.350 0.056 0.000 0.193 99 E C 2.327 178.858 176.600 -0.114 0.000 0.989 99 E CA 1.907 58.264 56.400 -0.071 0.000 0.800 99 E CB -0.121 29.554 29.700 -0.042 0.000 0.746 99 E HN 0.816 nan 8.360 nan 0.000 0.452 100 T N -0.522 113.869 114.554 -0.272 0.000 2.788 100 T HA -0.140 4.243 4.350 0.056 0.000 0.268 100 T C 2.069 176.712 174.700 -0.095 0.000 1.044 100 T CA 1.117 63.075 62.100 -0.237 0.000 1.139 100 T CB -0.474 68.160 68.868 -0.390 0.000 0.867 100 T HN 0.140 nan 8.240 nan 0.000 0.454 101 L N 0.993 122.140 121.223 -0.128 0.000 2.046 101 L HA 0.022 4.395 4.340 0.056 0.000 0.208 101 L C 3.395 180.480 176.870 0.358 0.000 1.077 101 L CA 1.314 56.181 54.840 0.045 0.000 0.747 101 L CB -0.917 40.858 42.059 -0.472 0.000 0.896 101 L HN 0.408 nan 8.230 nan 0.000 0.432 102 A N 0.345 123.350 122.820 0.308 0.000 1.873 102 A HA -0.247 4.106 4.320 0.056 0.000 0.215 102 A C 2.361 180.107 177.584 0.270 0.000 1.186 102 A CA 1.835 54.153 52.037 0.468 0.000 0.616 102 A CB -0.486 18.747 19.000 0.389 0.000 0.823 102 A HN 0.287 nan 8.150 nan 0.000 0.442 103 R N 0.225 120.820 120.500 0.157 0.000 2.073 103 R HA -0.041 4.332 4.340 0.056 0.000 0.234 103 R C 2.144 178.517 176.300 0.121 0.000 1.134 103 R CA 2.055 58.224 56.100 0.114 0.000 0.952 103 R CB -0.894 29.441 30.300 0.058 0.000 0.850 103 R HN 0.388 nan 8.270 nan 0.000 0.433 104 A N -0.156 122.710 122.820 0.076 0.000 1.877 104 A HA -0.198 4.156 4.320 0.056 0.000 0.216 104 A C 2.664 180.245 177.584 -0.006 0.000 1.186 104 A CA 1.629 53.660 52.037 -0.011 0.000 0.620 104 A CB -1.450 17.507 19.000 -0.072 0.000 0.822 104 A HN 0.621 nan 8.150 nan 0.000 0.443 105 C N -0.203 119.161 119.300 0.107 0.000 2.413 105 C HA -0.150 4.344 4.460 0.056 0.000 0.277 105 C C 2.333 177.320 174.990 -0.006 0.000 1.228 105 C CA 1.666 60.710 59.018 0.042 0.000 1.731 105 C CB -1.369 26.652 27.740 0.468 0.000 2.042 105 C HN 0.656 nan 8.230 nan 0.000 0.468 106 D N 0.123 120.582 120.400 0.099 0.000 2.123 106 D HA -0.061 4.612 4.640 0.056 0.000 0.196 106 D C 2.321 178.629 176.300 0.013 0.000 0.992 106 D CA 1.834 55.875 54.000 0.069 0.000 0.833 106 D CB -0.933 39.920 40.800 0.088 0.000 0.954 106 D HN 0.690 nan 8.370 nan 0.000 0.455 107 G N -0.109 108.725 108.800 0.057 0.000 2.443 107 G HA2 -0.224 3.770 3.960 0.056 0.000 0.219 107 G HA3 -0.224 3.770 3.960 0.056 0.000 0.219 107 G C 1.804 176.621 174.900 -0.137 0.000 1.131 107 G CA 0.682 45.758 45.100 -0.039 0.000 0.775 107 G HN 0.321 nan 8.290 nan 0.000 0.547 108 C N 0.040 119.254 119.300 -0.143 0.000 2.464 108 C HA 0.260 4.753 4.460 0.056 0.000 0.278 108 C C 2.675 177.570 174.990 -0.158 0.000 1.375 108 C CA 0.086 58.910 59.018 -0.324 0.000 1.761 108 C CB -0.719 26.368 27.740 -1.089 0.000 1.944 108 C HN 0.413 nan 8.230 nan 0.000 0.509 109 L N 0.847 122.029 121.223 -0.069 0.000 2.341 109 L HA 0.026 4.399 4.340 0.056 0.000 0.214 109 L C 1.958 178.832 176.870 0.006 0.000 1.115 109 L CA 0.794 55.668 54.840 0.056 0.000 0.820 109 L CB -0.539 41.579 42.059 0.098 0.000 0.944 109 L HN 0.386 nan 8.230 nan 0.000 0.452 110 N N 0.313 118.983 118.700 -0.051 0.000 2.376 110 N HA -0.008 4.765 4.740 0.056 0.000 0.177 110 N C 1.545 177.001 175.510 -0.090 0.000 1.024 110 N CA 1.239 54.248 53.050 -0.069 0.000 0.893 110 N CB 0.501 38.925 38.487 -0.106 0.000 0.980 110 N HN 0.359 nan 8.380 nan 0.000 0.439 111 G N 0.721 109.448 108.800 -0.122 0.000 2.179 111 G HA2 -0.238 3.756 3.960 0.056 0.000 0.220 111 G HA3 -0.238 3.756 3.960 0.056 0.000 0.220 111 G C 0.797 175.579 174.900 -0.197 0.000 0.990 111 G CA 0.296 45.330 45.100 -0.110 0.000 0.646 111 G HN 0.351 nan 8.290 nan 0.000 0.517 112 E N -0.906 119.064 120.200 -0.384 0.000 2.110 112 E HA 0.063 4.446 4.350 0.056 0.000 0.193 112 E C 0.178 176.323 176.600 -0.758 0.000 0.988 112 E CA 0.902 56.899 56.400 -0.672 0.000 0.804 112 E CB 0.008 28.990 29.700 -1.196 0.000 0.745 112 E HN 0.539 nan 8.360 nan 0.000 0.458 113 F N -1.488 118.419 119.950 -0.071 0.000 2.532 113 F HA 0.438 4.999 4.527 0.055 0.000 0.321 113 F C 0.726 176.469 175.800 -0.096 0.000 1.089 113 F CA -0.898 57.041 58.000 -0.102 0.000 0.926 113 F CB 1.349 40.243 39.000 -0.177 0.000 1.168 113 F HN -0.232 nan 8.300 nan 0.000 0.459 114 A N 1.498 124.383 122.820 0.108 0.000 2.067 114 A HA 0.618 4.971 4.320 0.056 0.000 0.217 114 A C 0.771 178.372 177.584 0.028 0.000 1.156 114 A CA 1.204 53.268 52.037 0.045 0.000 0.683 114 A CB -0.268 18.754 19.000 0.036 0.000 0.808 114 A HN 0.968 nan 8.150 nan 0.000 0.455 115 A N -1.956 120.871 122.820 0.011 0.000 2.601 115 A HA 0.594 4.947 4.320 0.056 0.000 0.291 115 A C -1.784 175.743 177.584 -0.095 0.000 1.075 115 A CA -0.454 51.570 52.037 -0.021 0.000 0.671 115 A CB 0.450 19.435 19.000 -0.025 0.000 1.277 115 A HN 0.929 nan 8.150 nan 0.000 0.417 116 L N 0.829 121.986 121.223 -0.110 0.000 2.356 116 L HA 0.846 5.220 4.340 0.056 0.000 0.277 116 L C -1.729 175.066 176.870 -0.125 0.000 0.996 116 L CA -0.392 54.338 54.840 -0.183 0.000 0.822 116 L CB 1.237 43.106 42.059 -0.316 0.000 1.256 116 L HN 0.495 nan 8.230 nan 0.000 0.413 117 I N 4.006 124.514 120.570 -0.104 0.000 2.382 117 I HA 0.476 4.679 4.170 0.056 0.000 0.286 117 I C 0.136 176.233 176.117 -0.034 0.000 1.002 117 I CA -0.180 61.076 61.300 -0.074 0.000 1.135 117 I CB 1.922 39.919 38.000 -0.005 0.000 1.288 117 I HN 0.709 nan 8.210 nan 0.000 0.448 118 T N 2.134 116.639 114.554 -0.081 0.000 2.867 118 T HA 0.812 5.195 4.350 0.056 0.000 0.282 118 T C 0.361 175.019 174.700 -0.071 0.000 1.000 118 T CA -0.782 61.340 62.100 0.035 0.000 1.042 118 T CB 1.521 70.481 68.868 0.154 0.000 0.973 118 T HN 0.664 nan 8.240 nan 0.000 0.465 119 G N 2.366 111.246 108.800 0.134 0.000 2.547 119 G HA2 0.631 4.625 3.960 0.056 0.000 0.291 119 G HA3 0.631 4.625 3.960 0.056 0.000 0.291 119 G C -2.585 172.408 174.900 0.155 0.000 1.211 119 G CA -1.868 43.319 45.100 0.144 0.000 0.950 119 G HN 0.727 nan 8.290 nan 0.000 0.504 120 P HA 0.248 nan 4.420 nan 0.000 0.271 120 P C -0.286 177.072 177.300 0.096 0.000 1.216 120 P CA -0.000 63.175 63.100 0.126 0.000 0.776 120 P CB 1.380 33.163 31.700 0.139 0.000 0.881 121 V N 0.373 120.310 119.914 0.038 0.000 2.735 121 V HA 0.446 4.600 4.120 0.056 0.000 0.310 121 V C -0.276 175.806 176.094 -0.020 0.000 1.061 121 V CA -0.801 61.450 62.300 -0.080 0.000 0.913 121 V CB 1.859 33.459 31.823 -0.372 0.000 1.005 121 V HN 0.632 nan 8.190 nan 0.000 0.428 122 H N 3.488 122.496 119.070 -0.103 0.000 2.690 122 H HA 0.356 4.946 4.556 0.056 0.000 0.289 122 H C 0.786 176.048 175.328 -0.109 0.000 1.089 122 H CA 0.114 56.121 56.048 -0.069 0.000 1.299 122 H CB 1.634 31.361 29.762 -0.058 0.000 1.405 122 H HN 1.029 nan 8.280 nan 0.000 0.463 123 K N 3.324 123.612 120.400 -0.186 0.000 2.002 123 K HA -0.121 4.233 4.320 0.056 0.000 0.209 123 K C 1.899 178.501 176.600 0.003 0.000 1.048 123 K CA 1.456 57.726 56.287 -0.029 0.000 0.930 123 K CB -0.340 32.198 32.500 0.064 0.000 0.714 123 K HN 0.768 nan 8.250 nan 0.000 0.438 124 G N 1.212 109.983 108.800 -0.048 0.000 2.599 124 G HA2 -0.350 3.643 3.960 0.056 0.000 0.219 124 G HA3 -0.350 3.643 3.960 0.056 0.000 0.219 124 G C 1.501 176.504 174.900 0.171 0.000 1.193 124 G CA 1.251 46.433 45.100 0.137 0.000 0.778 124 G HN 0.318 nan 8.290 nan 0.000 0.589 125 V N 1.021 121.103 119.914 0.281 0.000 2.380 125 V HA -0.175 3.978 4.120 0.056 0.000 0.251 125 V C 2.759 178.813 176.094 -0.067 0.000 1.063 125 V CA 2.124 64.431 62.300 0.012 0.000 1.055 125 V CB -0.302 31.450 31.823 -0.118 0.000 0.657 125 V HN 0.489 nan 8.190 nan 0.000 0.455 126 I N 0.294 120.798 120.570 -0.110 0.000 2.202 126 I HA -0.249 3.955 4.170 0.056 0.000 0.242 126 I C 2.294 178.331 176.117 -0.133 0.000 1.091 126 I CA 2.351 63.510 61.300 -0.235 0.000 1.368 126 I CB -0.654 37.063 38.000 -0.472 0.000 1.058 126 I HN 0.413 nan 8.210 nan 0.000 0.410 127 N N 0.666 119.343 118.700 -0.038 0.000 2.120 127 N HA -0.196 4.578 4.740 0.056 0.000 0.188 127 N C 1.270 176.779 175.510 -0.002 0.000 1.024 127 N CA 1.248 54.308 53.050 0.016 0.000 0.852 127 N CB -0.067 38.454 38.487 0.055 0.000 1.003 127 N HN 0.273 nan 8.380 nan 0.000 0.424 128 D N 0.678 121.074 120.400 -0.007 0.000 2.263 128 D HA -0.080 4.594 4.640 0.056 0.000 0.208 128 D C 1.503 177.788 176.300 -0.024 0.000 0.971 128 D CA 0.482 54.477 54.000 -0.008 0.000 0.867 128 D CB -0.193 40.603 40.800 -0.006 0.000 0.929 128 D HN 0.283 nan 8.370 nan 0.000 0.492 129 A N -0.396 122.385 122.820 -0.065 0.000 2.206 129 A HA 0.371 4.724 4.320 0.056 0.000 0.211 129 A C 1.782 179.349 177.584 -0.028 0.000 1.158 129 A CA 1.104 53.091 52.037 -0.083 0.000 0.761 129 A CB -0.180 18.670 19.000 -0.249 0.000 0.801 129 A HN 0.252 nan 8.150 nan 0.000 0.473 130 G N -1.083 107.711 108.800 -0.011 0.000 2.131 130 G HA2 -0.190 3.803 3.960 0.056 0.000 0.223 130 G HA3 -0.190 3.803 3.960 0.056 0.000 0.223 130 G C 0.004 174.931 174.900 0.044 0.000 0.990 130 G CA 0.115 45.233 45.100 0.030 0.000 0.671 130 G HN 0.455 nan 8.290 nan 0.000 0.521 131 I N 1.772 122.344 120.570 0.004 0.000 2.297 131 I HA 0.266 4.469 4.170 0.056 0.000 0.291 131 I C -2.056 174.115 176.117 0.090 0.000 1.033 131 I CA -2.239 59.081 61.300 0.032 0.000 1.253 131 I CB 1.457 39.410 38.000 -0.077 0.000 1.396 131 I HN -0.152 nan 8.210 nan 0.000 0.476 132 P HA 0.086 nan 4.420 nan 0.000 0.267 132 P C -0.950 176.497 177.300 0.244 0.000 1.209 132 P CA 0.260 63.442 63.100 0.137 0.000 0.763 132 P CB 0.168 31.929 31.700 0.101 0.000 0.816 133 F N 2.636 122.602 119.950 0.027 0.000 3.055 133 F HA 0.187 4.748 4.527 0.056 0.000 0.358 133 F C 0.743 176.554 175.800 0.019 0.000 1.262 133 F CA -0.355 57.667 58.000 0.036 0.000 1.172 133 F CB 0.912 39.906 39.000 -0.010 0.000 1.503 133 F HN 0.230 nan 8.300 nan 0.000 0.621 134 T N 1.645 116.045 114.554 -0.256 0.000 3.148 134 T HA 0.578 4.961 4.350 0.056 0.000 0.253 134 T C 0.592 175.108 174.700 -0.307 0.000 1.134 134 T CA 0.551 62.532 62.100 -0.199 0.000 1.051 134 T CB -0.592 68.198 68.868 -0.130 0.000 0.959 134 T HN 1.603 nan 8.240 nan 0.000 0.525 135 G N -0.830 107.521 108.800 -0.750 0.000 2.317 135 G HA2 0.074 4.067 3.960 0.056 0.000 0.445 135 G HA3 0.074 4.067 3.960 0.056 0.000 0.445 135 G C -0.151 174.369 174.900 -0.634 0.000 1.486 135 G CA -0.119 44.688 45.100 -0.488 0.000 0.991 135 G HN 0.280 nan 8.290 nan 0.000 0.660 136 H N -0.445 118.516 119.070 -0.181 0.000 2.253 136 H HA -0.173 4.417 4.556 0.056 0.000 0.296 136 H C 2.986 178.228 175.328 -0.144 0.000 1.074 136 H CA 3.230 59.251 56.048 -0.045 0.000 1.263 136 H CB 0.265 30.077 29.762 0.083 0.000 1.363 136 H HN 0.744 nan 8.280 nan 0.000 0.489 137 T N -1.223 113.392 114.554 0.101 0.000 2.951 137 T HA -0.089 4.294 4.350 0.056 0.000 0.268 137 T C 1.656 176.388 174.700 0.053 0.000 1.073 137 T CA 1.398 63.570 62.100 0.120 0.000 1.134 137 T CB -0.095 68.829 68.868 0.094 0.000 0.884 137 T HN 0.337 nan 8.240 nan 0.000 0.479 138 E N 0.520 120.687 120.200 -0.055 0.000 2.110 138 E HA 0.045 4.428 4.350 0.056 0.000 0.193 138 E C 1.493 178.025 176.600 -0.113 0.000 0.988 138 E CA 0.968 57.310 56.400 -0.096 0.000 0.804 138 E CB -0.666 28.932 29.700 -0.169 0.000 0.745 138 E HN 0.688 nan 8.360 nan 0.000 0.458 139 F N -0.069 119.671 119.950 -0.351 0.000 2.102 139 F HA -0.205 4.355 4.527 0.055 0.000 0.298 139 F C 1.533 177.251 175.800 -0.137 0.000 1.105 139 F CA 1.306 59.116 58.000 -0.316 0.000 1.239 139 F CB -0.072 38.684 39.000 -0.407 0.000 0.991 139 F HN -0.031 nan 8.300 nan 0.000 0.474 140 F N 0.726 120.818 119.950 0.238 0.000 2.259 140 F HA -0.047 4.513 4.527 0.055 0.000 0.298 140 F C 2.509 178.316 175.800 0.011 0.000 1.088 140 F CA 1.291 59.398 58.000 0.178 0.000 1.358 140 F CB -1.263 37.916 39.000 0.299 0.000 1.040 140 F HN 0.107 nan 8.300 nan 0.000 0.505 141 E N 0.372 120.651 120.200 0.132 0.000 2.077 141 E HA -0.232 4.151 4.350 0.056 0.000 0.193 141 E C 2.253 178.838 176.600 -0.025 0.000 0.989 141 E CA 1.276 57.692 56.400 0.027 0.000 0.800 141 E CB -0.117 29.584 29.700 0.002 0.000 0.746 141 E HN 0.465 nan 8.360 nan 0.000 0.452 142 E N 0.478 120.630 120.200 -0.080 0.000 2.072 142 E HA -0.185 4.198 4.350 0.056 0.000 0.190 142 E C 2.268 178.794 176.600 -0.124 0.000 0.982 142 E CA 0.584 56.917 56.400 -0.113 0.000 0.803 142 E CB -0.019 29.588 29.700 -0.155 0.000 0.755 142 E HN 0.106 nan 8.360 nan 0.000 0.453 143 R N 0.355 120.737 120.500 -0.197 0.000 2.115 143 R HA -0.061 4.312 4.340 0.056 0.000 0.226 143 R C 2.344 178.643 176.300 -0.001 0.000 1.100 143 R CA 1.504 57.512 56.100 -0.153 0.000 0.980 143 R CB -0.030 30.095 30.300 -0.292 0.000 0.875 143 R HN 0.132 nan 8.270 nan 0.000 0.445 144 S N -0.638 115.098 115.700 0.061 0.000 2.558 144 S HA 0.011 4.514 4.470 0.056 0.000 0.217 144 S C 0.482 175.099 174.600 0.028 0.000 0.975 144 S CA 0.092 58.351 58.200 0.099 0.000 0.912 144 S CB 0.315 63.596 63.200 0.134 0.000 0.776 144 S HN 0.404 nan 8.310 nan 0.000 0.526 145 Q N -0.352 119.446 119.800 -0.003 0.000 2.506 145 Q HA -0.148 4.225 4.340 0.056 0.000 0.268 145 Q C 0.206 176.190 176.000 -0.026 0.000 1.002 145 Q CA 0.348 56.141 55.803 -0.017 0.000 1.052 145 Q CB -2.412 26.322 28.738 -0.008 0.000 1.383 145 Q HN 0.821 nan 8.270 nan 0.000 0.537 146 A N 0.857 123.656 122.820 -0.035 0.000 2.462 146 A HA 0.164 4.518 4.320 0.056 0.000 0.243 146 A C 1.007 178.566 177.584 -0.041 0.000 1.076 146 A CA 0.753 52.760 52.037 -0.050 0.000 0.773 146 A CB 0.572 19.531 19.000 -0.068 0.000 1.010 146 A HN 0.348 nan 8.150 nan 0.000 0.493 147 K N 0.217 120.591 120.400 -0.043 0.000 2.186 147 K HA 0.037 4.390 4.320 0.056 0.000 0.202 147 K C 0.330 176.911 176.600 -0.031 0.000 1.052 147 K CA 1.338 57.604 56.287 -0.035 0.000 0.965 147 K CB -0.002 32.476 32.500 -0.036 0.000 0.746 147 K HN 0.632 nan 8.250 nan 0.000 0.457 148 K N 0.432 120.810 120.400 -0.036 0.000 2.557 148 K HA 0.189 4.542 4.320 0.056 0.000 0.257 148 K C -1.451 175.130 176.600 -0.032 0.000 0.933 148 K CA -0.808 55.462 56.287 -0.029 0.000 0.820 148 K CB 1.997 34.481 32.500 -0.026 0.000 1.330 148 K HN -0.044 nan 8.250 nan 0.000 0.432 149 V N 0.382 120.283 119.914 -0.023 0.000 2.815 149 V HA 0.859 5.012 4.120 0.056 0.000 0.314 149 V C -0.915 175.172 176.094 -0.012 0.000 1.064 149 V CA -0.777 61.511 62.300 -0.021 0.000 0.952 149 V CB 1.814 33.629 31.823 -0.014 0.000 1.020 149 V HN 0.428 nan 8.190 nan 0.000 0.439 150 V N 4.697 124.606 119.914 -0.008 0.000 2.531 150 V HA 0.526 4.680 4.120 0.056 0.000 0.301 150 V C -0.042 176.050 176.094 -0.004 0.000 1.034 150 V CA -0.393 61.903 62.300 -0.007 0.000 0.865 150 V CB 1.685 33.505 31.823 -0.004 0.000 0.995 150 V HN 1.154 nan 8.190 nan 0.000 0.424 151 M N 6.297 125.889 119.600 -0.013 0.000 2.180 151 M HA 0.721 5.235 4.480 0.056 0.000 0.358 151 M C -0.728 175.557 176.300 -0.024 0.000 1.233 151 M CA 0.530 55.821 55.300 -0.015 0.000 1.114 151 M CB 1.062 33.649 32.600 -0.022 0.000 1.594 151 M HN 0.749 nan 8.290 nan 0.000 0.467 152 M N 4.363 123.957 119.600 -0.009 0.000 2.518 152 M HA 0.658 5.171 4.480 0.056 0.000 0.300 152 M C -2.307 173.989 176.300 -0.007 0.000 1.175 152 M CA -0.976 54.317 55.300 -0.011 0.000 0.890 152 M CB 1.942 34.549 32.600 0.013 0.000 1.710 152 M HN 0.836 nan 8.290 nan 0.000 0.453 153 L N 3.319 124.530 121.223 -0.020 0.000 2.381 153 L HA 0.928 5.301 4.340 0.056 0.000 0.274 153 L C -1.004 175.866 176.870 -0.001 0.000 0.988 153 L CA -0.008 54.824 54.840 -0.014 0.000 0.824 153 L CB 1.770 43.805 42.059 -0.040 0.000 1.263 153 L HN 0.883 nan 8.230 nan 0.000 0.410 154 A N 1.581 124.414 122.820 0.021 0.000 2.532 154 A HA 0.837 5.190 4.320 0.056 0.000 0.290 154 A C 0.010 177.616 177.584 0.037 0.000 1.143 154 A CA 0.289 52.343 52.037 0.029 0.000 0.728 154 A CB 1.842 20.874 19.000 0.053 0.000 1.317 154 A HN 0.755 nan 8.150 nan 0.000 0.414 155 T N -4.322 110.255 114.554 0.039 0.000 3.594 155 T HA 0.552 4.935 4.350 0.056 0.000 0.315 155 T C 0.567 175.294 174.700 0.044 0.000 0.912 155 T CA 1.537 63.661 62.100 0.040 0.000 0.985 155 T CB -0.129 68.756 68.868 0.029 0.000 1.201 155 T HN 2.541 nan 8.240 nan 0.000 0.569 156 E N -0.631 119.600 120.200 0.052 0.000 4.514 156 E HA -0.243 4.140 4.350 0.056 0.000 0.249 156 E C 1.029 177.651 176.600 0.037 0.000 0.749 156 E CA 2.186 58.617 56.400 0.051 0.000 2.189 156 E CB -2.317 nan 29.700 nan 0.000 1.732 156 E HN 1.290 nan 8.360 nan 0.000 0.540 157 E N -0.939 119.280 120.200 0.033 0.000 2.473 157 E HA 0.698 5.081 4.350 0.056 0.000 0.204 157 E C 0.881 177.499 176.600 0.031 0.000 0.994 157 E CA 1.194 57.612 56.400 0.030 0.000 0.945 157 E CB 0.983 30.703 29.700 0.033 0.000 0.990 157 E HN 1.620 nan 8.360 nan 0.000 0.493 158 L N 0.165 121.405 121.223 0.029 0.000 2.513 158 L HA 0.574 4.947 4.340 0.056 0.000 0.261 158 L C -1.652 175.222 176.870 0.007 0.000 0.945 158 L CA -0.694 54.164 54.840 0.031 0.000 0.848 158 L CB 2.455 44.555 42.059 0.069 0.000 1.334 158 L HN 0.075 nan 8.230 nan 0.000 0.407 159 R N 4.037 124.523 120.500 -0.024 0.000 2.480 159 R HA 0.829 5.203 4.340 0.056 0.000 0.306 159 R C -1.580 174.696 176.300 -0.040 0.000 0.958 159 R CA -0.920 55.141 56.100 -0.064 0.000 0.861 159 R CB 2.315 32.504 30.300 -0.185 0.000 1.171 159 R HN 0.405 nan 8.270 nan 0.000 0.445 160 V N 2.066 121.966 119.914 -0.023 0.000 2.483 160 V HA 0.586 4.739 4.120 0.056 0.000 0.297 160 V C -0.296 175.774 176.094 -0.040 0.000 1.027 160 V CA -0.828 61.467 62.300 -0.009 0.000 0.855 160 V CB 1.690 33.535 31.823 0.037 0.000 0.995 160 V HN 0.928 nan 8.190 nan 0.000 0.424 161 A N 5.772 128.562 122.820 -0.049 0.000 2.325 161 A HA 0.968 5.321 4.320 0.056 0.000 0.333 161 A C -0.893 176.658 177.584 -0.054 0.000 1.155 161 A CA -0.603 51.403 52.037 -0.051 0.000 0.814 161 A CB 1.041 20.012 19.000 -0.049 0.000 1.206 161 A HN 0.800 nan 8.150 nan 0.000 0.482 162 L N 1.464 122.653 121.223 -0.056 0.000 2.341 162 L HA 0.541 4.915 4.340 0.056 0.000 0.278 162 L C 1.214 178.067 176.870 -0.028 0.000 1.005 162 L CA -0.651 54.156 54.840 -0.055 0.000 0.818 162 L CB 1.942 43.951 42.059 -0.082 0.000 1.259 162 L HN 0.861 nan 8.230 nan 0.000 0.418 163 A N 1.673 124.487 122.820 -0.010 0.000 2.014 163 A HA 0.075 4.429 4.320 0.056 0.000 0.218 163 A C 0.910 178.504 177.584 0.017 0.000 1.163 163 A CA 1.396 53.437 52.037 0.006 0.000 0.652 163 A CB -0.290 18.721 19.000 0.018 0.000 0.808 163 A HN 0.754 nan 8.150 nan 0.000 0.449 164 T N -4.493 110.079 114.554 0.029 0.000 2.900 164 T HA 0.560 4.944 4.350 0.056 0.000 0.303 164 T C 0.159 174.870 174.700 0.019 0.000 1.142 164 T CA 0.069 62.190 62.100 0.035 0.000 1.007 164 T CB 1.773 70.680 68.868 0.065 0.000 1.156 164 T HN 0.319 nan 8.240 nan 0.000 0.490 165 T N -0.908 113.637 114.554 -0.014 0.000 2.709 165 T HA 0.285 4.668 4.350 0.056 0.000 0.174 165 T C 0.151 174.771 174.700 -0.133 0.000 0.774 165 T CA -0.243 61.787 62.100 -0.117 0.000 1.309 165 T CB -0.683 68.068 68.868 -0.195 0.000 2.586 165 T HN 0.749 nan 8.240 nan 0.000 0.401 166 H N 1.372 120.509 119.070 0.112 0.000 2.923 166 H HA 0.620 5.210 4.556 0.057 0.000 0.251 166 H C -1.159 174.177 175.328 0.014 0.000 1.741 166 H CA -0.504 55.571 56.048 0.045 0.000 1.387 166 H CB -0.552 29.229 29.762 0.032 0.000 1.740 166 H HN 0.070 nan 8.280 nan 0.000 0.544 167 L N 2.639 123.908 121.223 0.078 0.000 2.354 167 L HA 0.457 4.830 4.340 0.056 0.000 0.264 167 L C -2.003 174.876 176.870 0.015 0.000 1.008 167 L CA -2.222 52.643 54.840 0.042 0.000 0.819 167 L CB 1.236 43.312 42.059 0.028 0.000 1.339 167 L HN 0.315 nan 8.230 nan 0.000 0.420 168 P HA 0.085 nan 4.420 nan 0.000 0.269 168 P C 0.765 178.043 177.300 -0.036 0.000 1.215 168 P CA -0.498 62.592 63.100 -0.017 0.000 0.780 168 P CB 0.598 32.289 31.700 -0.016 0.000 0.898 169 L N 3.690 124.882 121.223 -0.052 0.000 2.042 169 L HA -0.176 4.197 4.340 0.056 0.000 0.210 169 L C 1.921 178.726 176.870 -0.107 0.000 1.076 169 L CA 2.084 56.864 54.840 -0.100 0.000 0.749 169 L CB -0.738 41.263 42.059 -0.097 0.000 0.893 169 L HN 0.480 nan 8.230 nan 0.000 0.432 170 R N -1.219 119.239 120.500 -0.070 0.000 2.328 170 R HA -0.096 4.278 4.340 0.056 0.000 0.207 170 R C 0.746 177.014 176.300 -0.053 0.000 1.056 170 R CA 1.259 57.323 56.100 -0.061 0.000 1.016 170 R CB -0.332 29.944 30.300 -0.041 0.000 0.872 170 R HN 0.313 nan 8.270 nan 0.000 0.471 171 D N 0.487 120.857 120.400 -0.049 0.000 2.379 171 D HA 0.142 4.816 4.640 0.056 0.000 0.208 171 D C 1.691 177.969 176.300 -0.037 0.000 1.065 171 D CA 0.114 54.094 54.000 -0.034 0.000 0.848 171 D CB 0.206 40.995 40.800 -0.018 0.000 0.949 171 D HN 0.247 nan 8.370 nan 0.000 0.509 172 I N 1.488 122.021 120.570 -0.063 0.000 2.142 172 I HA -0.248 3.955 4.170 0.056 0.000 0.240 172 I C 2.568 178.660 176.117 -0.043 0.000 1.078 172 I CA 1.076 62.341 61.300 -0.059 0.000 1.343 172 I CB -0.267 37.647 38.000 -0.144 0.000 1.046 172 I HN -0.081 nan 8.210 nan 0.000 0.405 173 A N 0.791 123.573 122.820 -0.063 0.000 1.884 173 A HA -0.292 4.061 4.320 0.056 0.000 0.219 173 A C 1.904 179.476 177.584 -0.019 0.000 1.197 173 A CA 2.463 54.476 52.037 -0.039 0.000 0.637 173 A CB -0.787 18.186 19.000 -0.045 0.000 0.827 173 A HN 0.421 nan 8.150 nan 0.000 0.450 174 D N -0.538 119.851 120.400 -0.019 0.000 2.363 174 D HA 0.169 4.842 4.640 0.056 0.000 0.220 174 D C 1.846 178.143 176.300 -0.005 0.000 0.994 174 D CA 0.993 54.986 54.000 -0.011 0.000 0.890 174 D CB -0.075 40.718 40.800 -0.012 0.000 0.906 174 D HN 0.491 nan 8.370 nan 0.000 0.530 175 A N 0.578 123.396 122.820 -0.003 0.000 1.984 175 A HA 0.014 4.368 4.320 0.056 0.000 0.214 175 A C 1.188 178.778 177.584 0.011 0.000 1.173 175 A CA 0.059 52.099 52.037 0.005 0.000 0.673 175 A CB 0.064 19.070 19.000 0.009 0.000 0.830 175 A HN 0.055 nan 8.150 nan 0.000 0.453 176 I N 3.307 123.885 120.570 0.014 0.000 2.472 176 I HA 0.040 4.244 4.170 0.056 0.000 0.305 176 I C 0.856 176.980 176.117 0.013 0.000 1.196 176 I CA 0.603 61.915 61.300 0.019 0.000 1.613 176 I CB -1.814 36.202 38.000 0.026 0.000 1.501 176 I HN 0.347 nan 8.210 nan 0.000 0.754 177 T N 3.011 117.573 114.554 0.012 0.000 2.936 177 T HA 0.473 4.857 4.350 0.056 0.000 0.282 177 T C -1.806 172.903 174.700 0.014 0.000 1.003 177 T CA -1.834 60.272 62.100 0.009 0.000 1.005 177 T CB 2.123 70.995 68.868 0.007 0.000 1.097 177 T HN 0.084 nan 8.240 nan 0.000 0.532 178 P HA 0.038 nan 4.420 nan 0.000 0.218 178 P C 1.608 178.929 177.300 0.035 0.000 1.149 178 P CA 1.265 64.373 63.100 0.013 0.000 0.817 178 P CB -0.254 31.440 31.700 -0.009 0.000 0.785 179 A N -0.237 122.598 122.820 0.026 0.000 1.858 179 A HA -0.198 4.156 4.320 0.056 0.000 0.216 179 A C 2.148 179.769 177.584 0.061 0.000 1.190 179 A CA 1.652 53.716 52.037 0.044 0.000 0.617 179 A CB -1.723 17.290 19.000 0.023 0.000 0.827 179 A HN 0.169 nan 8.150 nan 0.000 0.443 180 L N -0.160 121.085 121.223 0.037 0.000 2.013 180 L HA -0.168 4.205 4.340 0.056 0.000 0.212 180 L C 2.317 179.207 176.870 0.032 0.000 1.073 180 L CA 1.847 56.704 54.840 0.029 0.000 0.753 180 L CB -0.453 41.618 42.059 0.020 0.000 0.890 180 L HN 0.422 nan 8.230 nan 0.000 0.432 181 L N -1.397 119.851 121.223 0.042 0.000 2.056 181 L HA -0.239 4.135 4.340 0.056 0.000 0.207 181 L C 2.636 179.537 176.870 0.051 0.000 1.078 181 L CA 1.527 56.390 54.840 0.038 0.000 0.749 181 L CB -0.749 41.333 42.059 0.038 0.000 0.901 181 L HN 0.458 nan 8.230 nan 0.000 0.433 182 H N 0.022 119.083 119.070 -0.015 0.000 2.353 182 H HA -0.200 4.388 4.556 0.054 0.000 0.300 182 H C 2.218 177.538 175.328 -0.014 0.000 1.090 182 H CA 2.002 58.039 56.048 -0.018 0.000 1.327 182 H CB 0.184 29.934 29.762 -0.020 0.000 1.383 182 H HN 0.269 nan 8.280 nan 0.000 0.508 183 E N -0.546 119.644 120.200 -0.017 0.000 2.072 183 E HA -0.121 4.263 4.350 0.056 0.000 0.191 183 E C 2.221 178.777 176.600 -0.073 0.000 0.985 183 E CA 1.228 57.589 56.400 -0.065 0.000 0.801 183 E CB 0.099 29.798 29.700 -0.002 0.000 0.750 183 E HN 0.341 nan 8.360 nan 0.000 0.452 184 V N 1.162 121.053 119.914 -0.039 0.000 2.358 184 V HA -0.242 3.911 4.120 0.056 0.000 0.246 184 V C 2.265 178.337 176.094 -0.036 0.000 1.047 184 V CA 1.491 63.773 62.300 -0.029 0.000 1.035 184 V CB -0.314 31.500 31.823 -0.014 0.000 0.658 184 V HN 0.331 nan 8.190 nan 0.000 0.452 185 I N 0.267 120.804 120.570 -0.054 0.000 2.353 185 I HA -0.128 4.076 4.170 0.056 0.000 0.248 185 I C 2.648 178.738 176.117 -0.045 0.000 1.119 185 I CA 1.112 62.386 61.300 -0.044 0.000 1.417 185 I CB -0.581 37.391 38.000 -0.047 0.000 1.078 185 I HN 0.261 nan 8.210 nan 0.000 0.421 186 A N 1.560 124.293 122.820 -0.145 0.000 1.865 186 A HA -0.188 4.165 4.320 0.056 0.000 0.217 186 A C 2.295 179.890 177.584 0.018 0.000 1.191 186 A CA 1.605 53.565 52.037 -0.129 0.000 0.623 186 A CB -0.860 17.969 19.000 -0.285 0.000 0.826 186 A HN 0.355 nan 8.150 nan 0.000 0.444 187 I N -0.827 119.738 120.570 -0.009 0.000 2.208 187 I HA -0.239 3.965 4.170 0.056 0.000 0.245 187 I C 2.428 178.605 176.117 0.099 0.000 1.097 187 I CA 1.330 62.659 61.300 0.049 0.000 1.363 187 I CB -0.297 37.706 38.000 0.005 0.000 1.051 187 I HN 0.405 nan 8.210 nan 0.000 0.413 188 L N 0.101 121.358 121.223 0.057 0.000 2.093 188 L HA -0.238 4.135 4.340 0.056 0.000 0.208 188 L C 2.601 179.505 176.870 0.056 0.000 1.085 188 L CA 1.933 56.797 54.840 0.041 0.000 0.755 188 L CB -0.927 41.136 42.059 0.006 0.000 0.904 188 L HN 0.298 nan 8.230 nan 0.000 0.435 189 H N -1.858 117.213 119.070 0.002 0.000 2.363 189 H HA -0.185 4.404 4.556 0.055 0.000 0.301 189 H C 2.136 177.485 175.328 0.035 0.000 1.074 189 H CA 1.785 57.834 56.048 0.002 0.000 1.354 189 H CB 0.119 29.878 29.762 -0.005 0.000 1.397 189 H HN 0.614 nan 8.280 nan 0.000 0.516 190 H N 0.758 119.871 119.070 0.073 0.000 2.253 190 H HA -0.121 4.467 4.556 0.055 0.000 0.296 190 H C 1.658 176.987 175.328 0.002 0.000 1.074 190 H CA 2.400 58.468 56.048 0.033 0.000 1.263 190 H CB -0.236 29.546 29.762 0.034 0.000 1.363 190 H HN 0.284 nan 8.280 nan 0.000 0.489 191 D N 0.021 120.413 120.400 -0.014 0.000 2.218 191 D HA -0.113 4.561 4.640 0.056 0.000 0.204 191 D C 2.316 178.674 176.300 0.096 0.000 0.976 191 D CA 0.759 54.753 54.000 -0.010 0.000 0.853 191 D CB -0.255 40.626 40.800 0.134 0.000 0.939 191 D HN 0.405 nan 8.370 nan 0.000 0.481 192 L N -0.140 121.100 121.223 0.028 0.000 2.265 192 L HA -0.113 4.260 4.340 0.056 0.000 0.215 192 L C 2.360 179.232 176.870 0.004 0.000 1.117 192 L CA 0.918 55.765 54.840 0.013 0.000 0.782 192 L CB -0.006 41.949 42.059 -0.174 0.000 0.914 192 L HN -0.035 nan 8.230 nan 0.000 0.441 193 R N -0.749 119.680 120.500 -0.119 0.000 2.055 193 R HA -0.075 4.299 4.340 0.056 0.000 0.221 193 R C 2.459 178.691 176.300 -0.114 0.000 1.154 193 R CA 1.755 57.773 56.100 -0.138 0.000 0.975 193 R CB -0.465 29.713 30.300 -0.204 0.000 0.869 193 R HN 0.368 nan 8.270 nan 0.000 0.437 194 T N -0.951 113.476 114.554 -0.212 0.000 2.951 194 T HA 0.011 4.394 4.350 0.056 0.000 0.268 194 T C 1.587 176.214 174.700 -0.122 0.000 1.073 194 T CA 0.894 62.883 62.100 -0.186 0.000 1.134 194 T CB 0.074 68.760 68.868 -0.304 0.000 0.884 194 T HN 0.109 nan 8.240 nan 0.000 0.479 195 K N -0.710 119.627 120.400 -0.105 0.000 2.348 195 K HA 0.304 4.657 4.320 0.056 0.000 0.194 195 K C 0.800 177.169 176.600 -0.385 0.000 1.052 195 K CA 0.218 56.372 56.287 -0.222 0.000 1.004 195 K CB 0.303 32.644 32.500 -0.265 0.000 0.873 195 K HN 0.351 nan 8.250 nan 0.000 0.523 196 F N 0.029 119.937 119.950 -0.071 0.000 2.706 196 F HA 0.243 4.805 4.527 0.057 0.000 0.308 196 F C 1.154 176.923 175.800 -0.052 0.000 1.095 196 F CA 0.042 58.010 58.000 -0.053 0.000 1.244 196 F CB 1.067 40.034 39.000 -0.055 0.000 1.063 196 F HN 0.083 nan 8.300 nan 0.000 0.582 197 G N 1.826 110.667 108.800 0.068 0.000 2.198 197 G HA2 -0.312 3.682 3.960 0.056 0.000 0.260 197 G HA3 -0.312 3.682 3.960 0.056 0.000 0.260 197 G C 0.122 175.036 174.900 0.023 0.000 1.025 197 G CA -0.036 45.077 45.100 0.022 0.000 0.769 197 G HN 0.355 nan 8.290 nan 0.000 0.507 198 I N 1.419 122.003 120.570 0.023 0.000 2.282 198 I HA 0.485 4.688 4.170 0.056 0.000 0.290 198 I C 1.033 177.117 176.117 -0.055 0.000 1.090 198 I CA -0.381 60.911 61.300 -0.013 0.000 1.231 198 I CB 0.950 38.933 38.000 -0.028 0.000 1.434 198 I HN 0.317 nan 8.210 nan 0.000 0.487 199 A N 4.853 127.650 122.820 -0.038 0.000 2.440 199 A HA 0.487 4.840 4.320 0.056 0.000 0.251 199 A C 1.072 178.632 177.584 -0.039 0.000 1.089 199 A CA 0.557 52.570 52.037 -0.041 0.000 0.779 199 A CB 0.015 19.005 19.000 -0.017 0.000 1.022 199 A HN 1.024 nan 8.150 nan 0.000 0.492 200 E N 0.338 120.515 120.200 -0.038 0.000 2.252 200 E HA -0.090 4.293 4.350 0.056 0.000 0.199 200 E C -2.539 174.044 176.600 -0.028 0.000 1.352 200 E CA 0.783 57.182 56.400 -0.002 0.000 0.682 200 E CB -2.899 26.810 29.700 0.016 0.000 1.142 200 E HN 0.697 nan 8.360 nan 0.000 0.367 201 P HA 0.389 nan 4.420 nan 0.000 0.271 201 P C -0.083 177.205 177.300 -0.021 0.000 1.216 201 P CA -0.104 62.930 63.100 -0.109 0.000 0.771 201 P CB 0.724 32.273 31.700 -0.253 0.000 0.864 202 R N 3.187 123.670 120.500 -0.028 0.000 2.229 202 R HA 0.527 4.900 4.340 0.056 0.000 0.332 202 R C -0.261 176.024 176.300 -0.025 0.000 0.989 202 R CA -0.399 55.697 56.100 -0.007 0.000 0.842 202 R CB 0.670 30.965 30.300 -0.009 0.000 1.119 202 R HN 0.475 nan 8.270 nan 0.000 0.456 203 I N 4.241 124.805 120.570 -0.010 0.000 2.433 203 I HA 0.305 4.508 4.170 0.056 0.000 0.292 203 I C -0.347 175.735 176.117 -0.058 0.000 1.001 203 I CA -0.796 60.482 61.300 -0.037 0.000 1.119 203 I CB 1.687 39.679 38.000 -0.013 0.000 1.289 203 I HN 0.355 nan 8.210 nan 0.000 0.438 204 L N 6.638 127.802 121.223 -0.098 0.000 2.295 204 L HA 0.540 4.913 4.340 0.056 0.000 0.285 204 L C -0.717 176.054 176.870 -0.165 0.000 1.035 204 L CA -0.771 53.978 54.840 -0.150 0.000 0.806 204 L CB 1.747 43.676 42.059 -0.216 0.000 1.214 204 L HN 0.295 nan 8.230 nan 0.000 0.426 205 V N 2.153 121.971 119.914 -0.159 0.000 2.448 205 V HA 0.292 4.445 4.120 0.056 0.000 0.295 205 V C -0.043 175.956 176.094 -0.158 0.000 1.025 205 V CA -0.780 61.438 62.300 -0.135 0.000 0.859 205 V CB 1.658 33.430 31.823 -0.086 0.000 0.988 205 V HN 0.811 nan 8.190 nan 0.000 0.431 206 C N 3.999 123.209 119.300 -0.150 0.000 2.605 206 C HA 0.628 5.122 4.460 0.056 0.000 0.404 206 C C 1.352 176.299 174.990 -0.072 0.000 1.284 206 C CA -0.148 58.789 59.018 -0.135 0.000 2.199 206 C CB 0.363 28.030 27.740 -0.123 0.000 2.647 206 C HN 1.081 nan 8.230 nan 0.000 0.604 207 G N 1.073 109.840 108.800 -0.055 0.000 2.562 207 G HA2 0.407 4.400 3.960 0.056 0.000 0.275 207 G HA3 0.407 4.400 3.960 0.056 0.000 0.275 207 G C 0.533 175.452 174.900 0.032 0.000 1.196 207 G CA -0.429 44.662 45.100 -0.015 0.000 0.908 207 G HN 0.748 nan 8.290 nan 0.000 0.524 208 L N -0.123 121.134 121.223 0.056 0.000 2.095 208 L HA 0.198 4.571 4.340 0.056 0.000 0.204 208 L C 0.997 177.943 176.870 0.126 0.000 1.080 208 L CA 0.799 55.709 54.840 0.117 0.000 0.759 208 L CB -0.421 41.683 42.059 0.074 0.000 0.914 208 L HN 0.409 nan 8.230 nan 0.000 0.439 209 N N 0.671 119.411 118.700 0.067 0.000 2.482 209 N HA 0.324 5.097 4.740 0.056 0.000 0.279 209 N C -2.572 172.961 175.510 0.038 0.000 1.182 209 N CA -1.603 51.479 53.050 0.054 0.000 0.969 209 N CB 0.203 38.713 38.487 0.038 0.000 1.201 209 N HN 0.030 nan 8.380 nan 0.000 0.523 210 P HA 0.030 nan 4.420 nan 0.000 0.268 210 P C -0.420 176.852 177.300 -0.047 0.000 1.205 210 P CA 0.563 63.612 63.100 -0.085 0.000 0.771 210 P CB 0.239 31.888 31.700 -0.085 0.000 0.858 211 H N 1.686 120.775 119.070 0.031 0.000 2.899 211 H HA -0.216 4.362 4.556 0.038 0.000 0.282 211 H C 0.895 176.230 175.328 0.012 0.000 1.198 211 H CA 0.871 56.932 56.048 0.023 0.000 1.140 211 H CB -2.255 27.527 29.762 0.033 0.000 1.317 211 H HN 0.761 nan 8.280 nan 0.000 0.375 212 A N -1.361 121.490 122.820 0.052 0.000 2.783 212 A HA -0.099 4.254 4.320 0.056 0.000 0.292 212 A C 2.115 179.723 177.584 0.039 0.000 1.495 212 A CA 2.044 54.098 52.037 0.028 0.000 0.787 212 A CB -1.860 17.144 19.000 0.006 0.000 1.017 212 A HN 2.136 nan 8.150 nan 0.000 0.516 213 G N -1.596 107.240 108.800 0.061 0.000 2.184 213 G HA2 -0.194 3.799 3.960 0.056 0.000 0.264 213 G HA3 -0.194 3.799 3.960 0.056 0.000 0.264 213 G C 0.174 175.104 174.900 0.050 0.000 0.975 213 G CA 1.139 46.267 45.100 0.047 0.000 0.642 213 G HN 2.479 nan 8.290 nan 0.000 0.536 214 E N -0.754 119.497 120.200 0.085 0.000 2.194 214 E HA -0.042 4.341 4.350 0.056 0.000 0.206 214 E C 1.655 178.250 176.600 -0.009 0.000 1.712 214 E CA 1.612 58.061 56.400 0.082 0.000 0.709 214 E CB -1.036 28.744 29.700 0.134 0.000 0.986 214 E HN 2.342 nan 8.360 nan 0.000 0.310 215 G N 2.829 111.595 108.800 -0.058 0.000 2.574 215 G HA2 -0.343 3.650 3.960 0.056 0.000 0.301 215 G HA3 -0.343 3.650 3.960 0.056 0.000 0.301 215 G C 0.642 175.411 174.900 -0.219 0.000 1.166 215 G CA 0.343 45.336 45.100 -0.178 0.000 0.971 215 G HN 1.387 nan 8.290 nan 0.000 0.542 216 G N -1.853 106.695 108.800 -0.420 0.000 4.385 216 G HA2 0.476 4.469 3.960 0.056 0.000 0.283 216 G HA3 0.476 4.469 3.960 0.056 0.000 0.283 216 G C 0.651 175.428 174.900 -0.204 0.000 1.020 216 G CA 1.034 45.989 45.100 -0.242 0.000 0.790 216 G HN 0.706 nan 8.290 nan 0.000 0.420 217 H N 0.326 119.404 119.070 0.014 0.000 2.555 217 H HA 0.217 4.798 4.556 0.042 0.000 0.269 217 H C 1.210 176.552 175.328 0.023 0.000 0.988 217 H CA 0.546 56.602 56.048 0.013 0.000 1.178 217 H CB 0.435 30.201 29.762 0.007 0.000 1.373 217 H HN 0.351 nan 8.280 nan 0.000 0.588 218 M N -0.169 119.492 119.600 0.102 0.000 3.002 218 M HA 0.347 4.861 4.480 0.056 0.000 0.398 218 M C -0.200 176.128 176.300 0.047 0.000 1.366 218 M CA -0.189 55.162 55.300 0.086 0.000 0.824 218 M CB 2.054 34.725 32.600 0.118 0.000 1.414 218 M HN 0.239 nan 8.290 nan 0.000 0.501 219 G N 0.155 108.969 108.800 0.024 0.000 2.428 219 G HA2 -0.085 3.908 3.960 0.056 0.000 0.681 219 G HA3 -0.085 3.908 3.960 0.056 0.000 0.681 219 G C -0.055 174.839 174.900 -0.010 0.000 1.340 219 G CA -0.156 44.949 45.100 0.008 0.000 0.915 219 G HN 0.265 nan 8.290 nan 0.000 0.645 220 T N -2.421 112.125 114.554 -0.012 0.000 3.010 220 T HA 0.282 4.665 4.350 0.056 0.000 0.257 220 T C 1.524 176.215 174.700 -0.016 0.000 1.020 220 T CA 1.231 63.318 62.100 -0.021 0.000 0.938 220 T CB 0.425 69.281 68.868 -0.020 0.000 1.049 220 T HN 0.463 nan 8.240 nan 0.000 0.522 221 E N 2.017 122.212 120.200 -0.009 0.000 2.097 221 E HA -0.139 4.244 4.350 0.056 0.000 0.196 221 E C 2.009 178.606 176.600 -0.006 0.000 1.000 221 E CA 1.588 57.985 56.400 -0.005 0.000 0.804 221 E CB -0.259 29.442 29.700 0.002 0.000 0.740 221 E HN 0.576 nan 8.360 nan 0.000 0.454 222 E N 0.125 120.321 120.200 -0.007 0.000 2.051 222 E HA -0.134 4.250 4.350 0.056 0.000 0.192 222 E C 1.980 178.570 176.600 -0.017 0.000 0.991 222 E CA 0.962 57.355 56.400 -0.011 0.000 0.799 222 E CB -0.124 29.569 29.700 -0.011 0.000 0.748 222 E HN 0.310 nan 8.360 nan 0.000 0.449 223 I N 0.872 121.428 120.570 -0.023 0.000 2.353 223 I HA -0.186 4.018 4.170 0.056 0.000 0.248 223 I C 1.169 177.273 176.117 -0.022 0.000 1.119 223 I CA 0.933 62.217 61.300 -0.027 0.000 1.417 223 I CB -0.113 37.865 38.000 -0.037 0.000 1.078 223 I HN 0.046 nan 8.210 nan 0.000 0.421 224 D N -0.256 120.133 120.400 -0.019 0.000 2.271 224 D HA -0.021 4.652 4.640 0.056 0.000 0.206 224 D C 1.742 178.033 176.300 -0.014 0.000 0.967 224 D CA 1.117 55.108 54.000 -0.016 0.000 0.867 224 D CB 0.396 41.187 40.800 -0.015 0.000 0.960 224 D HN 0.276 nan 8.370 nan 0.000 0.509 225 T N -0.402 114.145 114.554 -0.011 0.000 3.358 225 T HA 0.210 4.593 4.350 0.056 0.000 0.263 225 T C 2.101 176.799 174.700 -0.005 0.000 0.998 225 T CA -0.316 61.780 62.100 -0.007 0.000 1.130 225 T CB 0.352 69.219 68.868 -0.003 0.000 1.165 225 T HN -0.086 nan 8.240 nan 0.000 0.426 226 I N 1.649 122.216 120.570 -0.004 0.000 2.179 226 I HA -0.123 4.080 4.170 0.056 0.000 0.242 226 I C 2.226 178.338 176.117 -0.009 0.000 1.088 226 I CA 1.525 62.823 61.300 -0.004 0.000 1.357 226 I CB -0.378 37.619 38.000 -0.006 0.000 1.051 226 I HN 0.202 nan 8.210 nan 0.000 0.409 227 I N 0.492 121.054 120.570 -0.013 0.000 2.226 227 I HA -0.184 4.019 4.170 0.056 0.000 0.245 227 I C -0.385 175.724 176.117 -0.014 0.000 1.100 227 I CA 1.542 62.833 61.300 -0.015 0.000 1.374 227 I CB -1.532 36.458 38.000 -0.018 0.000 1.057 227 I HN 0.158 nan 8.210 nan 0.000 0.413 228 P HA -0.111 nan 4.420 nan 0.000 0.216 228 P C 1.984 179.276 177.300 -0.014 0.000 1.153 228 P CA 1.154 64.244 63.100 -0.016 0.000 0.848 228 P CB 0.068 31.756 31.700 -0.019 0.000 0.787 229 V N -0.220 119.691 119.914 -0.006 0.000 2.261 229 V HA -0.239 3.915 4.120 0.056 0.000 0.246 229 V C 2.475 178.579 176.094 0.017 0.000 1.047 229 V CA 1.708 64.014 62.300 0.011 0.000 1.015 229 V CB -1.362 30.478 31.823 0.028 0.000 0.642 229 V HN 0.067 nan 8.190 nan 0.000 0.446 230 L N -0.061 121.165 121.223 0.004 0.000 2.042 230 L HA -0.247 4.126 4.340 0.056 0.000 0.210 230 L C 2.316 179.181 176.870 -0.007 0.000 1.076 230 L CA 2.168 57.006 54.840 -0.004 0.000 0.749 230 L CB -0.964 41.087 42.059 -0.015 0.000 0.893 230 L HN 0.479 nan 8.230 nan 0.000 0.432 231 N N -0.360 118.335 118.700 -0.009 0.000 2.069 231 N HA -0.210 4.564 4.740 0.056 0.000 0.191 231 N C 1.714 177.218 175.510 -0.011 0.000 1.031 231 N CA 1.289 54.332 53.050 -0.012 0.000 0.852 231 N CB 0.005 38.484 38.487 -0.013 0.000 1.018 231 N HN 0.406 nan 8.380 nan 0.000 0.423 232 E N 0.570 120.765 120.200 -0.010 0.000 2.038 232 E HA -0.194 4.189 4.350 0.056 0.000 0.195 232 E C 1.813 178.413 176.600 -0.001 0.000 1.000 232 E CA 0.908 57.301 56.400 -0.011 0.000 0.803 232 E CB -0.107 29.580 29.700 -0.022 0.000 0.750 232 E HN 0.201 nan 8.360 nan 0.000 0.448 233 L N 1.106 122.337 121.223 0.014 0.000 2.127 233 L HA -0.165 4.208 4.340 0.056 0.000 0.211 233 L C 2.249 179.092 176.870 -0.045 0.000 1.089 233 L CA 1.534 56.369 54.840 -0.009 0.000 0.757 233 L CB -0.742 41.308 42.059 -0.016 0.000 0.899 233 L HN 0.078 nan 8.230 nan 0.000 0.434 234 R N -0.921 119.561 120.500 -0.030 0.000 2.115 234 R HA -0.064 4.309 4.340 0.056 0.000 0.230 234 R C 2.101 178.387 176.300 -0.024 0.000 1.111 234 R CA 1.096 57.179 56.100 -0.028 0.000 0.976 234 R CB -0.422 29.868 30.300 -0.017 0.000 0.870 234 R HN 0.342 nan 8.270 nan 0.000 0.445 235 A N 1.053 123.861 122.820 -0.019 0.000 2.125 235 A HA -0.126 4.227 4.320 0.056 0.000 0.219 235 A C 1.474 179.048 177.584 -0.017 0.000 1.156 235 A CA 1.071 53.099 52.037 -0.015 0.000 0.671 235 A CB 0.019 19.012 19.000 -0.013 0.000 0.794 235 A HN 0.207 nan 8.150 nan 0.000 0.459 236 Q N -1.437 118.346 119.800 -0.029 0.000 2.204 236 Q HA 0.258 4.632 4.340 0.056 0.000 0.209 236 Q C 1.128 177.103 176.000 -0.042 0.000 0.861 236 Q CA 0.592 56.375 55.803 -0.034 0.000 0.971 236 Q CB 0.223 28.931 28.738 -0.049 0.000 1.095 236 Q HN 0.897 nan 8.270 nan 0.000 0.486 237 G N 1.154 109.936 108.800 -0.030 0.000 2.205 237 G HA2 -0.308 3.685 3.960 0.056 0.000 0.261 237 G HA3 -0.308 3.685 3.960 0.056 0.000 0.261 237 G C 0.382 175.274 174.900 -0.013 0.000 0.980 237 G CA 0.083 45.177 45.100 -0.010 0.000 0.632 237 G HN 0.327 nan 8.290 nan 0.000 0.533 238 M N 1.384 120.928 119.600 -0.095 0.000 2.356 238 M HA 0.123 4.636 4.480 0.056 0.000 0.348 238 M C 0.521 176.815 176.300 -0.010 0.000 1.595 238 M CA 0.793 56.010 55.300 -0.139 0.000 1.095 238 M CB 0.278 32.672 32.600 -0.343 0.000 1.963 238 M HN 0.083 nan 8.290 nan 0.000 0.459 239 K N 5.684 126.125 120.400 0.068 0.000 2.278 239 K HA 0.315 4.668 4.320 0.056 0.000 0.289 239 K C -0.988 175.630 176.600 0.031 0.000 1.080 239 K CA 0.186 56.499 56.287 0.044 0.000 0.934 239 K CB 0.003 32.533 32.500 0.050 0.000 1.093 239 K HN 0.593 nan 8.250 nan 0.000 0.459 240 L N 3.061 124.287 121.223 0.006 0.000 2.342 240 L HA 0.237 4.610 4.340 0.056 0.000 0.276 240 L C -0.015 176.844 176.870 -0.018 0.000 0.997 240 L CA -0.887 53.947 54.840 -0.009 0.000 0.838 240 L CB 1.198 43.246 42.059 -0.018 0.000 1.224 240 L HN 0.482 nan 8.230 nan 0.000 0.416 241 N N 2.775 121.457 118.700 -0.029 0.000 2.402 241 N HA 0.115 4.888 4.740 0.056 0.000 0.259 241 N C 0.517 175.986 175.510 -0.069 0.000 1.167 241 N CA 0.153 53.181 53.050 -0.035 0.000 0.949 241 N CB 1.306 39.772 38.487 -0.035 0.000 1.212 241 N HN 0.780 nan 8.380 nan 0.000 0.493 242 G N 4.250 113.021 108.800 -0.049 0.000 3.597 242 G HA2 -0.153 3.840 3.960 0.056 0.000 0.243 242 G HA3 -0.153 3.840 3.960 0.056 0.000 0.243 242 G C -2.189 172.660 174.900 -0.084 0.000 1.275 242 G CA -0.638 44.430 45.100 -0.054 0.000 0.878 242 G HN 0.507 nan 8.290 nan 0.000 0.611 243 P HA 0.112 nan 4.420 nan 0.000 0.260 243 P C -0.294 176.946 177.300 -0.098 0.000 1.207 243 P CA 0.499 63.552 63.100 -0.079 0.000 0.780 243 P CB 0.321 31.993 31.700 -0.047 0.000 0.789 244 L N 6.491 127.620 121.223 -0.157 0.000 2.334 244 L HA 0.485 4.858 4.340 0.056 0.000 0.273 244 L C -2.194 174.585 176.870 -0.153 0.000 1.013 244 L CA -3.048 51.677 54.840 -0.192 0.000 0.816 244 L CB 1.728 43.559 42.059 -0.380 0.000 1.278 244 L HN 0.079 nan 8.230 nan 0.000 0.431 245 P HA -0.017 nan 4.420 nan 0.000 0.264 245 P C 0.182 177.426 177.300 -0.094 0.000 1.193 245 P CA 0.123 63.183 63.100 -0.067 0.000 0.763 245 P CB 0.979 32.675 31.700 -0.007 0.000 0.810 246 A N 4.591 127.370 122.820 -0.068 0.000 1.986 246 A HA -0.224 4.130 4.320 0.056 0.000 0.220 246 A C 1.650 179.290 177.584 0.094 0.000 1.171 246 A CA 2.044 54.077 52.037 -0.008 0.000 0.640 246 A CB -1.012 18.007 19.000 0.033 0.000 0.811 246 A HN 0.640 nan 8.150 nan 0.000 0.451 247 D N -0.873 119.547 120.400 0.033 0.000 2.363 247 D HA -0.088 4.585 4.640 0.056 0.000 0.220 247 D C 1.391 177.743 176.300 0.087 0.000 0.994 247 D CA 1.595 55.634 54.000 0.064 0.000 0.890 247 D CB -0.651 40.148 40.800 -0.001 0.000 0.906 247 D HN 0.532 nan 8.370 nan 0.000 0.530 248 T N -2.648 111.940 114.554 0.057 0.000 2.959 248 T HA 0.129 4.512 4.350 0.056 0.000 0.254 248 T C 1.915 176.651 174.700 0.060 0.000 1.003 248 T CA -0.198 61.957 62.100 0.092 0.000 0.950 248 T CB -0.456 68.474 68.868 0.104 0.000 1.090 248 T HN 0.113 nan 8.240 nan 0.000 0.503 249 L N 0.298 121.432 121.223 -0.149 0.000 2.046 249 L HA 0.255 4.628 4.340 0.056 0.000 0.208 249 L C 0.228 176.945 176.870 -0.254 0.000 1.077 249 L CA 1.213 55.793 54.840 -0.433 0.000 0.747 249 L CB -0.351 41.345 42.059 -0.606 0.000 0.896 249 L HN 0.192 nan 8.230 nan 0.000 0.432 250 F N 1.776 121.728 119.950 0.005 0.000 2.679 250 F HA 0.284 4.838 4.527 0.046 0.000 0.351 250 F C 0.054 175.903 175.800 0.082 0.000 1.279 250 F CA 0.134 58.154 58.000 0.034 0.000 1.227 250 F CB -0.318 38.680 39.000 -0.004 0.000 1.623 250 F HN 0.222 nan 8.300 nan 0.000 0.666 251 Q N 1.515 121.462 119.800 0.246 0.000 2.426 251 Q HA 0.203 4.577 4.340 0.056 0.000 0.278 251 Q C -2.186 173.887 176.000 0.122 0.000 1.007 251 Q CA -1.999 53.914 55.803 0.183 0.000 0.850 251 Q CB 2.153 30.999 28.738 0.180 0.000 1.427 251 Q HN -0.015 nan 8.270 nan 0.000 0.391 252 P HA -0.340 nan 4.420 nan 0.000 0.219 252 P C 0.874 178.145 177.300 -0.049 0.000 1.161 252 P CA 2.094 65.202 63.100 0.014 0.000 0.909 252 P CB 0.130 31.832 31.700 0.003 0.000 0.793 253 K N -2.437 117.873 120.400 -0.151 0.000 2.362 253 K HA -0.202 4.151 4.320 0.056 0.000 0.202 253 K C 1.276 177.662 176.600 -0.356 0.000 1.045 253 K CA 1.697 57.808 56.287 -0.294 0.000 0.936 253 K CB -0.744 31.486 32.500 -0.450 0.000 0.747 253 K HN 0.208 nan 8.250 nan 0.000 0.467 254 Y N 0.576 120.861 120.300 -0.025 0.000 2.453 254 Y HA 0.222 4.810 4.550 0.062 0.000 0.273 254 Y C 2.112 177.982 175.900 -0.050 0.000 1.130 254 Y CA -0.087 57.984 58.100 -0.048 0.000 1.271 254 Y CB -0.486 37.927 38.460 -0.079 0.000 1.253 254 Y HN -0.196 nan 8.280 nan 0.000 0.512 255 L N 0.219 121.525 121.223 0.138 0.000 2.021 255 L HA -0.283 4.091 4.340 0.056 0.000 0.215 255 L C 1.456 178.349 176.870 0.039 0.000 1.074 255 L CA 1.880 56.760 54.840 0.066 0.000 0.760 255 L CB -0.661 41.451 42.059 0.088 0.000 0.889 255 L HN 0.191 nan 8.230 nan 0.000 0.433 256 D N -0.395 120.023 120.400 0.031 0.000 2.384 256 D HA -0.122 4.551 4.640 0.056 0.000 0.222 256 D C 1.475 177.777 176.300 0.005 0.000 0.976 256 D CA 0.772 54.779 54.000 0.012 0.000 0.915 256 D CB -0.183 40.617 40.800 0.001 0.000 0.896 256 D HN 0.242 nan 8.370 nan 0.000 0.523 257 N N -0.473 118.235 118.700 0.012 0.000 2.204 257 N HA 0.257 5.031 4.740 0.056 0.000 0.219 257 N C -0.669 174.848 175.510 0.011 0.000 1.151 257 N CA 0.023 53.079 53.050 0.010 0.000 0.867 257 N CB 1.116 39.610 38.487 0.013 0.000 1.043 257 N HN 0.009 nan 8.380 nan 0.000 0.516 258 A N -0.329 122.493 122.820 0.004 0.000 2.413 258 A HA 0.507 4.860 4.320 0.056 0.000 0.307 258 A C 0.009 177.570 177.584 -0.038 0.000 1.087 258 A CA -0.544 51.483 52.037 -0.017 0.000 0.750 258 A CB 1.374 20.360 19.000 -0.025 0.000 1.296 258 A HN -0.031 nan 8.150 nan 0.000 0.423 259 D N 0.196 120.558 120.400 -0.063 0.000 2.355 259 D HA 0.381 5.055 4.640 0.056 0.000 0.206 259 D C 0.525 176.737 176.300 -0.146 0.000 1.010 259 D CA 1.519 55.458 54.000 -0.101 0.000 0.875 259 D CB 0.790 41.521 40.800 -0.115 0.000 0.966 259 D HN 0.780 nan 8.370 nan 0.000 0.512 260 A N 0.142 122.887 122.820 -0.124 0.000 2.605 260 A HA 0.529 4.883 4.320 0.056 0.000 0.294 260 A C -1.465 176.054 177.584 -0.108 0.000 1.062 260 A CA -0.560 51.395 52.037 -0.136 0.000 0.682 260 A CB 1.593 20.484 19.000 -0.182 0.000 1.278 260 A HN -0.110 nan 8.150 nan 0.000 0.410 261 V N 1.599 121.453 119.914 -0.099 0.000 2.448 261 V HA 0.541 4.695 4.120 0.056 0.000 0.295 261 V C -0.869 175.168 176.094 -0.095 0.000 1.025 261 V CA -0.486 61.740 62.300 -0.125 0.000 0.859 261 V CB 1.444 33.178 31.823 -0.149 0.000 0.988 261 V HN 0.866 nan 8.190 nan 0.000 0.431 262 L N 5.602 126.761 121.223 -0.106 0.000 2.264 262 L HA 0.836 5.209 4.340 0.056 0.000 0.287 262 L C 0.332 177.151 176.870 -0.084 0.000 1.039 262 L CA -0.143 54.650 54.840 -0.078 0.000 0.829 262 L CB 0.630 42.651 42.059 -0.064 0.000 1.211 262 L HN 0.740 nan 8.230 nan 0.000 0.427 263 A N 5.371 128.150 122.820 -0.068 0.000 2.304 263 A HA 0.511 4.864 4.320 0.056 0.000 0.301 263 A C 0.984 178.522 177.584 -0.078 0.000 1.132 263 A CA -0.574 51.410 52.037 -0.089 0.000 0.819 263 A CB 0.689 19.634 19.000 -0.093 0.000 1.094 263 A HN 0.806 nan 8.150 nan 0.000 0.492 264 M N 0.065 119.620 119.600 -0.075 0.000 2.288 264 M HA 0.080 4.593 4.480 0.056 0.000 0.266 264 M C -0.025 176.366 176.300 0.153 0.000 1.072 264 M CA 1.501 56.835 55.300 0.057 0.000 1.132 264 M CB -1.192 31.510 32.600 0.171 0.000 1.386 264 M HN 0.784 nan 8.290 nan 0.000 0.432 265 Y N -5.039 115.269 120.300 0.013 0.000 2.597 265 Y HA 0.393 4.961 4.550 0.031 0.000 0.340 265 Y C 1.238 177.169 175.900 0.052 0.000 1.097 265 Y CA -1.485 56.632 58.100 0.028 0.000 1.037 265 Y CB 0.108 38.588 38.460 0.032 0.000 1.305 265 Y HN 0.032 nan 8.280 nan 0.000 0.463 266 H N 1.123 120.238 119.070 0.076 0.000 2.314 266 H HA -0.220 4.367 4.556 0.052 0.000 0.288 266 H C 0.450 175.761 175.328 -0.029 0.000 1.091 266 H CA 3.030 59.076 56.048 -0.004 0.000 1.155 266 H CB -0.176 29.594 29.762 0.014 0.000 1.362 266 H HN 0.944 nan 8.280 nan 0.000 0.530 267 D N 0.203 120.826 120.400 0.371 0.000 2.392 267 D HA -0.079 4.594 4.640 0.056 0.000 0.228 267 D C 2.120 178.394 176.300 -0.044 0.000 1.003 267 D CA 0.475 54.604 54.000 0.216 0.000 0.917 267 D CB -0.290 40.670 40.800 0.267 0.000 0.890 267 D HN 0.569 nan 8.370 nan 0.000 0.532 268 Q N -0.800 118.777 119.800 -0.372 0.000 2.376 268 Q HA 0.064 4.438 4.340 0.056 0.000 0.206 268 Q C 1.556 177.424 176.000 -0.220 0.000 0.921 268 Q CA 0.796 56.312 55.803 -0.478 0.000 0.911 268 Q CB 0.453 28.547 28.738 -1.075 0.000 1.032 268 Q HN 0.274 nan 8.270 nan 0.000 0.510 269 G N -0.310 108.375 108.800 -0.191 0.000 2.834 269 G HA2 0.043 4.036 3.960 0.056 0.000 0.198 269 G HA3 0.043 4.036 3.960 0.056 0.000 0.198 269 G C 1.226 176.018 174.900 -0.180 0.000 1.070 269 G CA -0.192 44.847 45.100 -0.102 0.000 0.771 269 G HN 0.168 nan 8.290 nan 0.000 0.601 270 L N 0.987 122.098 121.223 -0.186 0.000 2.079 270 L HA -0.050 4.324 4.340 0.056 0.000 0.210 270 L C -0.166 176.634 176.870 -0.117 0.000 1.081 270 L CA 1.370 56.109 54.840 -0.168 0.000 0.752 270 L CB -1.308 40.600 42.059 -0.252 0.000 0.896 270 L HN 0.166 nan 8.230 nan 0.000 0.433 271 P HA -0.127 nan 4.420 nan 0.000 0.215 271 P C 2.035 179.257 177.300 -0.131 0.000 1.157 271 P CA 1.121 64.169 63.100 -0.086 0.000 0.868 271 P CB 0.083 31.729 31.700 -0.091 0.000 0.788 272 V N 0.324 120.058 119.914 -0.300 0.000 2.295 272 V HA -0.209 3.945 4.120 0.056 0.000 0.246 272 V C 2.432 178.413 176.094 -0.188 0.000 1.049 272 V CA 1.482 63.555 62.300 -0.378 0.000 1.024 272 V CB -1.326 29.912 31.823 -0.975 0.000 0.648 272 V HN 0.127 nan 8.190 nan 0.000 0.447 273 L N 0.282 121.395 121.223 -0.184 0.000 2.012 273 L HA -0.211 4.163 4.340 0.056 0.000 0.210 273 L C 2.339 179.197 176.870 -0.019 0.000 1.073 273 L CA 2.259 57.058 54.840 -0.069 0.000 0.748 273 L CB -0.862 41.162 42.059 -0.058 0.000 0.891 273 L HN 0.310 nan 8.230 nan 0.000 0.431 274 K N -1.736 118.657 120.400 -0.012 0.000 2.365 274 K HA -0.185 4.168 4.320 0.056 0.000 0.199 274 K C 1.800 178.435 176.600 0.058 0.000 1.045 274 K CA 0.818 57.118 56.287 0.021 0.000 0.962 274 K CB -0.190 32.326 32.500 0.027 0.000 0.759 274 K HN 0.399 nan 8.250 nan 0.000 0.469 275 Y N 0.027 120.289 120.300 -0.063 0.000 2.448 275 Y HA 0.036 4.623 4.550 0.060 0.000 0.289 275 Y C 1.993 177.870 175.900 -0.039 0.000 1.114 275 Y CA 0.892 58.963 58.100 -0.049 0.000 1.235 275 Y CB 0.387 38.807 38.460 -0.066 0.000 1.045 275 Y HN 0.040 nan 8.280 nan 0.000 0.554 276 Q N -0.626 119.229 119.800 0.092 0.000 2.435 276 Q HA 0.054 4.427 4.340 0.056 0.000 0.207 276 Q C 1.150 177.140 176.000 -0.017 0.000 0.956 276 Q CA 1.143 56.970 55.803 0.040 0.000 0.917 276 Q CB 0.195 28.966 28.738 0.054 0.000 0.997 276 Q HN 0.663 nan 8.270 nan 0.000 0.497 277 G N -2.127 106.658 108.800 -0.027 0.000 3.128 277 G HA2 0.334 4.327 3.960 0.056 0.000 0.158 277 G HA3 0.334 4.327 3.960 0.056 0.000 0.158 277 G C 0.423 175.305 174.900 -0.031 0.000 1.289 277 G CA 0.425 45.510 45.100 -0.025 0.000 0.829 277 G HN 0.441 nan 8.290 nan 0.000 0.618 278 F N -0.415 119.530 119.950 -0.009 0.000 2.183 278 F HA 0.076 4.636 4.527 0.056 0.000 0.318 278 F C 2.381 178.193 175.800 0.019 0.000 0.525 278 F CA 1.230 59.231 58.000 0.001 0.000 0.912 278 F CB -1.315 nan 39.000 nan 0.000 4.135 278 F HN 1.355 nan 8.300 nan 0.000 0.137 279 G N 0.264 109.078 108.800 0.024 0.000 2.462 279 G HA2 0.227 4.220 3.960 0.056 0.000 0.220 279 G HA3 0.227 4.220 3.960 0.056 0.000 0.220 279 G C 1.554 176.482 174.900 0.047 0.000 1.121 279 G CA 3.471 48.598 45.100 0.046 0.000 0.758 279 G HN 2.407 nan 8.290 nan 0.000 0.559 280 R N 0.713 121.232 120.500 0.032 0.000 2.341 280 R HA 0.257 4.630 4.340 0.056 0.000 0.213 280 R C 1.520 177.841 176.300 0.034 0.000 1.082 280 R CA 0.978 57.100 56.100 0.035 0.000 1.017 280 R CB -1.160 nan 30.300 nan 0.000 0.860 280 R HN 0.509 nan 8.270 nan 0.000 0.473 281 G N -0.018 108.799 108.800 0.029 0.000 2.378 281 G HA2 0.449 4.442 3.960 0.056 0.000 0.255 281 G HA3 0.449 4.442 3.960 0.056 0.000 0.255 281 G C -0.649 174.260 174.900 0.015 0.000 1.270 281 G CA -0.030 45.082 45.100 0.020 0.000 0.876 281 G HN 0.321 nan 8.290 nan 0.000 0.521 282 V N 3.625 123.547 119.914 0.013 0.000 2.588 282 V HA 0.283 4.436 4.120 0.056 0.000 0.304 282 V C -0.205 175.886 176.094 -0.005 0.000 1.042 282 V CA -1.380 60.919 62.300 -0.001 0.000 0.877 282 V CB 1.826 33.659 31.823 0.018 0.000 0.996 282 V HN 0.760 nan 8.190 nan 0.000 0.425 283 N N 4.671 123.352 118.700 -0.032 0.000 2.422 283 N HA 0.461 5.235 4.740 0.056 0.000 0.264 283 N C -0.971 174.529 175.510 -0.018 0.000 1.063 283 N CA -0.153 52.882 53.050 -0.025 0.000 0.959 283 N CB 0.899 39.362 38.487 -0.041 0.000 1.087 283 N HN 0.636 nan 8.380 nan 0.000 0.483 284 I N 1.845 122.424 120.570 0.016 0.000 2.433 284 I HA 0.200 4.403 4.170 0.056 0.000 0.292 284 I C 0.148 176.279 176.117 0.024 0.000 1.001 284 I CA -0.731 60.589 61.300 0.033 0.000 1.119 284 I CB 1.974 40.050 38.000 0.127 0.000 1.289 284 I HN 0.218 nan 8.210 nan 0.000 0.438 285 T N 7.162 121.715 114.554 -0.001 0.000 2.738 285 T HA 0.505 4.889 4.350 0.056 0.000 0.298 285 T C 0.022 174.711 174.700 -0.018 0.000 0.962 285 T CA -0.404 61.692 62.100 -0.008 0.000 0.972 285 T CB 0.273 69.134 68.868 -0.012 0.000 0.928 285 T HN 0.263 nan 8.240 nan 0.000 0.474 286 L N 2.087 123.314 121.223 0.007 0.000 2.379 286 L HA 0.670 5.044 4.340 0.056 0.000 0.269 286 L C 1.489 178.348 176.870 -0.018 0.000 1.084 286 L CA -0.464 54.386 54.840 0.017 0.000 0.802 286 L CB 0.950 43.043 42.059 0.056 0.000 1.175 286 L HN 0.885 nan 8.230 nan 0.000 0.448 287 G N 1.607 110.396 108.800 -0.020 0.000 2.238 287 G HA2 -0.198 3.795 3.960 0.056 0.000 0.217 287 G HA3 -0.198 3.795 3.960 0.056 0.000 0.217 287 G C 0.007 174.841 174.900 -0.110 0.000 0.996 287 G CA -0.490 44.583 45.100 -0.045 0.000 0.632 287 G HN 0.354 nan 8.290 nan 0.000 0.503 288 L N 0.713 121.815 121.223 -0.202 0.000 2.456 288 L HA 0.396 4.769 4.340 0.056 0.000 0.257 288 L C -1.141 175.510 176.870 -0.366 0.000 1.162 288 L CA -1.837 52.770 54.840 -0.389 0.000 0.808 288 L CB 0.940 42.550 42.059 -0.748 0.000 1.136 288 L HN -0.145 nan 8.230 nan 0.000 0.466 289 P HA 0.002 nan 4.420 nan 0.000 0.242 289 P C -0.924 176.354 177.300 -0.036 0.000 1.197 289 P CA 0.730 63.755 63.100 -0.125 0.000 0.765 289 P CB 0.066 31.771 31.700 0.008 0.000 0.936 290 F N -3.607 116.332 119.950 -0.019 0.000 2.662 290 F HA 0.497 5.058 4.527 0.056 0.000 0.312 290 F C -0.672 175.083 175.800 -0.075 0.000 1.113 290 F CA -2.495 55.478 58.000 -0.044 0.000 0.951 290 F CB 0.322 39.293 39.000 -0.048 0.000 1.344 290 F HN -0.441 nan 8.300 nan 0.000 0.462 291 I N 3.065 123.758 120.570 0.205 0.000 2.533 291 I HA 0.263 4.466 4.170 0.056 0.000 0.284 291 I C 0.126 176.330 176.117 0.146 0.000 1.109 291 I CA 0.050 61.387 61.300 0.061 0.000 1.412 291 I CB 0.511 38.493 38.000 -0.029 0.000 1.396 291 I HN 0.537 nan 8.210 nan 0.000 0.543 292 R N 5.744 126.262 120.500 0.031 0.000 2.500 292 R HA 0.376 4.749 4.340 0.056 0.000 0.299 292 R C -1.084 175.187 176.300 -0.049 0.000 1.038 292 R CA -0.397 55.708 56.100 0.008 0.000 0.903 292 R CB 1.718 32.024 30.300 0.009 0.000 1.177 292 R HN 0.807 nan 8.270 nan 0.000 0.455 293 T N -0.427 114.085 114.554 -0.070 0.000 2.940 293 T HA 0.620 5.004 4.350 0.056 0.000 0.288 293 T C -0.345 174.274 174.700 -0.134 0.000 1.033 293 T CA -0.719 61.331 62.100 -0.084 0.000 1.033 293 T CB 1.982 70.805 68.868 -0.075 0.000 1.079 293 T HN 0.342 nan 8.240 nan 0.000 0.496 294 S N 0.546 116.150 115.700 -0.160 0.000 2.541 294 S HA 0.591 5.095 4.470 0.056 0.000 0.271 294 S C 0.040 174.467 174.600 -0.288 0.000 1.133 294 S CA -0.547 57.510 58.200 -0.238 0.000 0.876 294 S CB 1.193 64.270 63.200 -0.204 0.000 1.105 294 S HN 1.289 nan 8.310 nan 0.000 0.470 295 V N 1.923 121.562 119.914 -0.458 0.000 3.484 295 V HA 0.323 4.477 4.120 0.056 0.000 0.304 295 V C 0.689 176.570 176.094 -0.355 0.000 1.116 295 V CA 0.616 62.608 62.300 -0.513 0.000 1.187 295 V CB 0.288 31.616 31.823 -0.824 0.000 1.062 295 V HN 0.962 nan 8.190 nan 0.000 0.489 296 D N -0.915 119.303 120.400 -0.303 0.000 2.379 296 D HA 0.125 4.798 4.640 0.056 0.000 0.208 296 D C 0.772 177.030 176.300 -0.070 0.000 1.065 296 D CA 0.377 54.301 54.000 -0.126 0.000 0.848 296 D CB 0.076 40.866 40.800 -0.017 0.000 0.949 296 D HN 0.945 nan 8.370 nan 0.000 0.509 297 H N -2.132 116.945 119.070 0.013 0.000 2.760 297 H HA 0.706 5.295 4.556 0.055 0.000 0.301 297 H C 0.541 175.893 175.328 0.039 0.000 1.498 297 H CA -0.890 55.177 56.048 0.032 0.000 1.525 297 H CB 0.231 30.018 29.762 0.041 0.000 1.771 297 H HN -0.066 nan 8.280 nan 0.000 0.827 298 G N -1.221 107.732 108.800 0.255 0.000 2.642 298 G HA2 0.248 4.242 3.960 0.056 0.000 0.291 298 G HA3 0.248 4.242 3.960 0.056 0.000 0.291 298 G C 0.875 175.914 174.900 0.232 0.000 1.345 298 G CA -0.055 45.147 45.100 0.170 0.000 1.043 298 G HN 0.725 nan 8.290 nan 0.000 0.528 299 T N -2.259 112.395 114.554 0.167 0.000 2.929 299 T HA 0.143 4.526 4.350 0.056 0.000 0.271 299 T C 1.763 176.543 174.700 0.132 0.000 1.085 299 T CA 1.350 63.548 62.100 0.164 0.000 1.125 299 T CB -0.453 68.513 68.868 0.163 0.000 0.874 299 T HN 2.027 nan 8.240 nan 0.000 0.494 300 A N 1.762 124.650 122.820 0.114 0.000 2.409 300 A HA -0.133 4.220 4.320 0.056 0.000 0.290 300 A C 1.501 179.113 177.584 0.048 0.000 1.440 300 A CA 0.686 52.763 52.037 0.067 0.000 0.775 300 A CB -2.106 16.914 19.000 0.034 0.000 1.069 300 A HN 0.501 nan 8.150 nan 0.000 0.389 301 L N -0.854 120.399 121.223 0.051 0.000 2.197 301 L HA -0.213 4.160 4.340 0.056 0.000 0.215 301 L C 2.700 179.577 176.870 0.011 0.000 1.095 301 L CA 2.613 57.467 54.840 0.023 0.000 0.764 301 L CB -2.244 39.817 42.059 0.004 0.000 0.897 301 L HN 0.923 nan 8.230 nan 0.000 0.436 302 E N -0.392 119.817 120.200 0.014 0.000 2.478 302 E HA -0.084 4.300 4.350 0.056 0.000 0.198 302 E C 2.083 178.685 176.600 0.002 0.000 1.046 302 E CA 0.757 57.161 56.400 0.006 0.000 0.870 302 E CB -0.213 29.492 29.700 0.009 0.000 0.818 302 E HN 0.367 nan 8.360 nan 0.000 0.527 303 L N -1.040 120.184 121.223 0.003 0.000 2.642 303 L HA 0.475 4.848 4.340 0.056 0.000 0.233 303 L C 1.584 178.453 176.870 -0.001 0.000 1.077 303 L CA 0.471 55.309 54.840 -0.003 0.000 0.879 303 L CB 0.292 42.343 42.059 -0.013 0.000 1.151 303 L HN 0.319 nan 8.230 nan 0.000 0.495 304 A N -0.115 122.707 122.820 0.004 0.000 2.567 304 A HA 0.388 4.741 4.320 0.056 0.000 0.240 304 A C 1.563 179.146 177.584 -0.002 0.000 1.053 304 A CA 0.788 52.828 52.037 0.005 0.000 0.755 304 A CB -0.726 18.278 19.000 0.007 0.000 0.978 304 A HN 0.801 nan 8.150 nan 0.000 0.507 305 G N 0.438 109.236 108.800 -0.003 0.000 2.162 305 G HA2 -0.158 3.835 3.960 0.056 0.000 0.260 305 G HA3 -0.158 3.835 3.960 0.056 0.000 0.260 305 G C 0.933 175.830 174.900 -0.006 0.000 0.976 305 G CA 1.568 46.664 45.100 -0.006 0.000 0.655 305 G HN 1.654 nan 8.290 nan 0.000 0.533 306 R N -0.541 119.956 120.500 -0.005 0.000 2.055 306 R HA 0.657 5.030 4.340 0.056 0.000 0.221 306 R C 3.004 179.302 176.300 -0.004 0.000 1.154 306 R CA 2.460 58.557 56.100 -0.005 0.000 0.975 306 R CB -0.892 nan 30.300 nan 0.000 0.869 306 R HN 2.264 nan 8.270 nan 0.000 0.437 307 G N -3.343 105.455 108.800 -0.004 0.000 2.260 307 G HA2 0.215 4.208 3.960 0.056 0.000 0.179 307 G HA3 0.215 4.208 3.960 0.056 0.000 0.179 307 G C 0.900 175.799 174.900 -0.002 0.000 1.002 307 G CA 0.823 45.921 45.100 -0.003 0.000 0.677 307 G HN 1.242 nan 8.290 nan 0.000 0.486 308 K N 0.312 120.709 120.400 -0.005 0.000 2.675 308 K HA 0.877 5.230 4.320 0.056 0.000 0.213 308 K C 1.796 178.388 176.600 -0.013 0.000 1.074 308 K CA 1.234 57.517 56.287 -0.007 0.000 1.172 308 K CB -0.186 32.310 32.500 -0.008 0.000 0.927 308 K HN 1.502 nan 8.250 nan 0.000 0.471 309 A N 1.090 123.904 122.820 -0.010 0.000 1.908 309 A HA 0.245 4.599 4.320 0.056 0.000 0.211 309 A C 1.469 179.037 177.584 -0.027 0.000 1.225 309 A CA 2.513 54.540 52.037 -0.017 0.000 0.689 309 A CB -0.975 nan 19.000 nan 0.000 0.843 309 A HN 1.900 nan 8.150 nan 0.000 0.472 310 D N -3.227 117.175 120.400 0.004 0.000 3.033 310 D HA 0.127 4.801 4.640 0.056 0.000 0.169 310 D C 0.216 176.559 176.300 0.071 0.000 1.048 310 D CA 0.872 54.885 54.000 0.021 0.000 0.907 310 D CB -1.884 nan 40.800 nan 0.000 0.751 310 D HN 1.542 nan 8.370 nan 0.000 0.396 311 V N 0.710 120.683 119.914 0.099 0.000 3.541 311 V HA 0.348 4.501 4.120 0.056 0.000 0.272 311 V C 2.480 178.702 176.094 0.212 0.000 1.215 311 V CA 2.805 65.206 62.300 0.169 0.000 1.176 311 V CB -0.395 31.493 31.823 0.109 0.000 0.854 311 V HN 1.324 nan 8.190 nan 0.000 0.496 312 G N 0.011 108.905 108.800 0.158 0.000 2.553 312 G HA2 -0.401 3.592 3.960 0.056 0.000 0.218 312 G HA3 -0.401 3.592 3.960 0.056 0.000 0.218 312 G C 1.825 176.833 174.900 0.181 0.000 1.195 312 G CA 1.333 46.522 45.100 0.148 0.000 0.779 312 G HN 0.624 nan 8.290 nan 0.000 0.577 313 S N -0.549 115.271 115.700 0.201 0.000 2.382 313 S HA -0.103 4.401 4.470 0.056 0.000 0.228 313 S C 2.134 176.837 174.600 0.173 0.000 1.027 313 S CA 1.436 59.741 58.200 0.176 0.000 0.991 313 S CB -0.415 62.912 63.200 0.211 0.000 0.823 313 S HN 0.254 nan 8.310 nan 0.000 0.469 314 F N 1.916 121.944 119.950 0.131 0.000 2.171 314 F HA 0.094 4.655 4.527 0.057 0.000 0.300 314 F C 1.973 177.813 175.800 0.067 0.000 1.090 314 F CA 0.960 59.006 58.000 0.077 0.000 1.293 314 F CB -0.397 38.656 39.000 0.088 0.000 1.013 314 F HN 0.233 nan 8.300 nan 0.000 0.486 315 I N -0.422 120.370 120.570 0.369 0.000 2.179 315 I HA -0.321 3.883 4.170 0.056 0.000 0.242 315 I C 2.423 178.694 176.117 0.256 0.000 1.088 315 I CA 1.912 63.414 61.300 0.336 0.000 1.357 315 I CB -0.931 37.254 38.000 0.307 0.000 1.051 315 I HN 0.221 nan 8.210 nan 0.000 0.409 316 T N -0.954 113.709 114.554 0.182 0.000 2.915 316 T HA -0.031 4.352 4.350 0.056 0.000 0.269 316 T C 1.886 176.644 174.700 0.098 0.000 1.071 316 T CA 0.913 63.090 62.100 0.128 0.000 1.132 316 T CB -0.266 68.658 68.868 0.093 0.000 0.878 316 T HN 0.333 nan 8.240 nan 0.000 0.479 317 A N 1.297 124.163 122.820 0.078 0.000 1.897 317 A HA 0.245 4.598 4.320 0.056 0.000 0.215 317 A C 2.263 179.865 177.584 0.030 0.000 1.181 317 A CA 1.244 53.284 52.037 0.005 0.000 0.620 317 A CB -0.796 18.131 19.000 -0.122 0.000 0.821 317 A HN 0.450 nan 8.150 nan 0.000 0.443 318 L N 0.372 121.649 121.223 0.089 0.000 2.044 318 L HA -0.095 4.278 4.340 0.056 0.000 0.205 318 L C 1.866 178.793 176.870 0.094 0.000 1.075 318 L CA 1.998 56.864 54.840 0.043 0.000 0.747 318 L CB -0.870 41.145 42.059 -0.073 0.000 0.903 318 L HN 0.304 nan 8.230 nan 0.000 0.435 319 N N -0.207 118.607 118.700 0.190 0.000 2.137 319 N HA -0.242 4.531 4.740 0.056 0.000 0.190 319 N C 1.954 177.531 175.510 0.111 0.000 1.017 319 N CA 1.787 54.957 53.050 0.199 0.000 0.859 319 N CB -0.403 38.200 38.487 0.192 0.000 1.002 319 N HN 0.418 nan 8.380 nan 0.000 0.428 320 L N 0.595 121.867 121.223 0.081 0.000 2.027 320 L HA -0.095 4.279 4.340 0.056 0.000 0.206 320 L C 2.184 179.057 176.870 0.004 0.000 1.074 320 L CA 1.275 56.146 54.840 0.051 0.000 0.745 320 L CB -0.320 41.771 42.059 0.054 0.000 0.898 320 L HN 0.089 nan 8.230 nan 0.000 0.433 321 A N 0.041 122.855 122.820 -0.010 0.000 1.933 321 A HA -0.212 4.142 4.320 0.056 0.000 0.218 321 A C 2.143 179.710 177.584 -0.029 0.000 1.175 321 A CA 1.831 53.840 52.037 -0.047 0.000 0.628 321 A CB -0.808 18.165 19.000 -0.045 0.000 0.814 321 A HN 0.504 nan 8.150 nan 0.000 0.444 322 I N -0.620 119.960 120.570 0.016 0.000 2.179 322 I HA -0.296 3.907 4.170 0.056 0.000 0.242 322 I C 2.515 178.646 176.117 0.024 0.000 1.088 322 I CA 1.733 63.057 61.300 0.039 0.000 1.357 322 I CB -0.327 37.734 38.000 0.102 0.000 1.051 322 I HN 0.312 nan 8.210 nan 0.000 0.409 323 K N 0.399 120.815 120.400 0.027 0.000 2.063 323 K HA -0.170 4.184 4.320 0.056 0.000 0.208 323 K C 2.166 178.755 176.600 -0.019 0.000 1.048 323 K CA 1.541 57.840 56.287 0.020 0.000 0.928 323 K CB -0.167 32.357 32.500 0.040 0.000 0.713 323 K HN 0.259 nan 8.250 nan 0.000 0.442 324 M N 0.414 119.969 119.600 -0.076 0.000 2.149 324 M HA -0.186 4.327 4.480 0.056 0.000 0.261 324 M C 2.112 178.344 176.300 -0.113 0.000 1.064 324 M CA 1.545 56.742 55.300 -0.172 0.000 1.102 324 M CB -0.338 32.067 32.600 -0.326 0.000 1.369 324 M HN 0.147 nan 8.290 nan 0.000 0.408 325 I N -0.760 119.770 120.570 -0.067 0.000 2.202 325 I HA -0.243 3.961 4.170 0.056 0.000 0.242 325 I C 2.321 178.427 176.117 -0.019 0.000 1.091 325 I CA 1.009 62.288 61.300 -0.036 0.000 1.368 325 I CB -0.406 37.587 38.000 -0.011 0.000 1.058 325 I HN 0.050 nan 8.210 nan 0.000 0.410 326 V N 1.423 121.333 119.914 -0.006 0.000 2.332 326 V HA -0.276 3.877 4.120 0.056 0.000 0.248 326 V C 1.758 177.852 176.094 0.000 0.000 1.055 326 V CA 1.882 64.184 62.300 0.005 0.000 1.038 326 V CB -0.767 31.066 31.823 0.016 0.000 0.651 326 V HN 0.491 nan 8.190 nan 0.000 0.450 327 N N 0.169 118.865 118.700 -0.006 0.000 2.461 327 N HA -0.040 4.733 4.740 0.056 0.000 0.188 327 N C 1.422 176.925 175.510 -0.013 0.000 1.134 327 N CA 1.249 54.298 53.050 -0.001 0.000 0.878 327 N CB 0.166 38.661 38.487 0.014 0.000 0.972 327 N HN 0.739 nan 8.380 nan 0.000 0.456 328 T N -4.998 109.541 114.554 -0.025 0.000 3.091 328 T HA 0.285 4.669 4.350 0.056 0.000 0.277 328 T C 0.782 175.471 174.700 -0.018 0.000 0.996 328 T CA -0.170 61.912 62.100 -0.030 0.000 0.897 328 T CB 0.131 68.968 68.868 -0.053 0.000 1.109 328 T HN 0.162 nan 8.240 nan 0.000 0.534 329 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 329 Q HA 0.000 4.373 4.340 0.056 0.000 0.214 329 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 329 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 329 Q HN 0.000 nan 8.270 nan 0.000 0.481