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 3nxu_1_B DATA FIRST_RESID 29 DATA SEQUENCE SHGLFKKLGI PGPTPLPFLG NILSYHKGFC MFDMECHKKY GKVWGFYDGQ DATA SEQUENCE QPVLAITDPD MIKTVLVKEC YSVFTNRRPF GPVGFMKSAI SIAEDEEWKR DATA SEQUENCE LRSLLSPTFT SGKLKEMVPI IAQYGDVLVR NLRREAETGK PVTLKDVFGA DATA SEQUENCE YSMDVITSTS FGVNIDSLNN PQDPFVENTK KLLRFDFLDP FFLSITVFPF DATA SEQUENCE LIPILEVLNI CVFPREVTNF LRKSVKRMKE SRLEDTXXXR VDFLQLMIDS DATA SEQUENCE QNXXXXXXXX ALSDLELVAQ SIIFIFAGYE TTSSVLSFIM YELATHPDVQ DATA SEQUENCE QKLQEEIDAV LPNKAPPTYD TVLQMEYLDM VVNETLRLFP IAMRLERVCK DATA SEQUENCE KDVEINGMFI PKGVVVMIPS YALHRDPKYW TEPEKFLPER FSKKNKDNID DATA SEQUENCE PYIYTPFGSG PRNCIGMRFA LMNMKLALIR VLQNFSFKPC KETQIPLKLS DATA SEQUENCE LGGLLQPEKP VVLKVESR 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.530 174.600 -0.117 0.000 1.055 29 S CA 0.000 58.136 58.200 -0.106 0.000 1.107 29 S CB 0.000 63.135 63.200 -0.108 0.000 0.593 30 H N 1.672 120.508 119.070 -0.390 0.000 2.568 30 H HA 0.249 4.809 4.556 0.007 0.000 0.275 30 H C 1.641 176.784 175.328 -0.309 0.000 1.028 30 H CA 0.483 56.099 56.048 -0.719 0.000 1.173 30 H CB 0.077 29.495 29.762 -0.575 0.000 1.335 30 H HN 0.636 nan 8.280 nan 0.000 0.614 31 G N -0.239 108.559 108.800 -0.003 0.000 3.519 31 G HA2 -0.007 3.957 3.960 0.007 0.000 0.269 31 G HA3 -0.007 3.957 3.960 0.007 0.000 0.269 31 G C 1.189 176.133 174.900 0.073 0.000 1.028 31 G CA -0.195 44.937 45.100 0.055 0.000 0.809 31 G HN 0.185 nan 8.290 nan 0.000 0.521 32 L N 0.026 121.284 121.223 0.058 0.000 1.976 32 L HA 0.129 4.474 4.340 0.007 0.000 0.209 32 L C 2.314 179.129 176.870 -0.092 0.000 1.071 32 L CA 2.009 56.792 54.840 -0.095 0.000 0.746 32 L CB -0.588 41.286 42.059 -0.309 0.000 0.890 32 L HN 0.168 nan 8.230 nan 0.000 0.432 33 F N 0.156 120.215 119.950 0.182 0.000 2.234 33 F HA -0.117 4.415 4.527 0.007 0.000 0.299 33 F C 2.393 178.247 175.800 0.091 0.000 1.087 33 F CA 1.221 59.276 58.000 0.090 0.000 1.340 33 F CB -0.842 38.172 39.000 0.023 0.000 1.031 33 F HN 0.083 nan 8.300 nan 0.000 0.500 34 K N 0.256 120.812 120.400 0.261 0.000 2.097 34 K HA -0.179 4.145 4.320 0.007 0.000 0.205 34 K C 2.161 178.833 176.600 0.120 0.000 1.050 34 K CA 1.087 57.476 56.287 0.170 0.000 0.938 34 K CB -0.184 32.397 32.500 0.136 0.000 0.718 34 K HN 0.161 nan 8.250 nan 0.000 0.442 35 K N 1.261 121.720 120.400 0.099 0.000 2.097 35 K HA -0.075 4.249 4.320 0.007 0.000 0.205 35 K C 1.770 178.409 176.600 0.066 0.000 1.050 35 K CA 0.923 57.247 56.287 0.061 0.000 0.938 35 K CB 0.098 32.618 32.500 0.034 0.000 0.718 35 K HN 0.096 nan 8.250 nan 0.000 0.442 36 L N -0.343 120.943 121.223 0.105 0.000 2.554 36 L HA 0.103 4.448 4.340 0.007 0.000 0.226 36 L C 1.097 178.043 176.870 0.125 0.000 1.137 36 L CA 0.556 55.469 54.840 0.123 0.000 0.863 36 L CB 0.027 42.203 42.059 0.195 0.000 0.985 36 L HN 0.523 nan 8.230 nan 0.000 0.451 37 G N 1.110 109.985 108.800 0.126 0.000 2.147 37 G HA2 -0.274 3.690 3.960 0.007 0.000 0.244 37 G HA3 -0.274 3.690 3.960 0.007 0.000 0.244 37 G C 0.128 175.100 174.900 0.121 0.000 1.005 37 G CA -0.180 44.986 45.100 0.109 0.000 0.713 37 G HN 0.298 nan 8.290 nan 0.000 0.515 38 I N 1.627 122.292 120.570 0.157 0.000 2.353 38 I HA 0.333 4.507 4.170 0.007 0.000 0.293 38 I C -1.608 174.552 176.117 0.073 0.000 0.992 38 I CA -2.427 58.940 61.300 0.112 0.000 1.268 38 I CB 1.478 39.546 38.000 0.114 0.000 1.387 38 I HN -0.091 nan 8.210 nan 0.000 0.478 39 P HA 0.489 nan 4.420 nan 0.000 0.274 39 P C -0.265 176.873 177.300 -0.270 0.000 1.256 39 P CA -0.229 62.861 63.100 -0.018 0.000 0.795 39 P CB 0.933 32.705 31.700 0.120 0.000 1.038 40 G N -0.565 107.910 108.800 -0.541 0.000 2.340 40 G HA2 0.381 4.345 3.960 0.007 0.000 0.298 40 G HA3 0.381 4.345 3.960 0.007 0.000 0.298 40 G C -3.396 171.273 174.900 -0.386 0.000 1.498 40 G CA -0.851 43.814 45.100 -0.725 0.000 0.847 40 G HN 0.259 nan 8.290 nan 0.000 0.594 41 P HA 0.307 nan 4.420 nan 0.000 0.268 41 P C 0.293 177.691 177.300 0.164 0.000 1.204 41 P CA 0.168 63.367 63.100 0.165 0.000 0.768 41 P CB 0.559 32.437 31.700 0.296 0.000 0.842 42 T N 6.390 121.028 114.554 0.140 0.000 2.829 42 T HA 0.180 4.534 4.350 0.007 0.000 0.293 42 T C -1.786 172.946 174.700 0.054 0.000 0.970 42 T CA -0.471 61.686 62.100 0.094 0.000 1.168 42 T CB -0.413 68.498 68.868 0.072 0.000 0.911 42 T HN 0.389 nan 8.240 nan 0.000 0.535 43 P HA 0.406 nan 4.420 nan 0.000 0.284 43 P C -0.675 176.511 177.300 -0.190 0.000 1.258 43 P CA -0.668 62.328 63.100 -0.173 0.000 0.824 43 P CB 1.098 32.490 31.700 -0.512 0.000 1.038 44 L N 2.864 124.008 121.223 -0.130 0.000 2.360 44 L HA 0.414 4.758 4.340 0.007 0.000 0.271 44 L C -2.121 174.766 176.870 0.029 0.000 1.057 44 L CA -2.537 52.282 54.840 -0.034 0.000 0.803 44 L CB 0.913 42.977 42.059 0.008 0.000 1.207 44 L HN 0.178 nan 8.230 nan 0.000 0.445 45 P HA 0.056 nan 4.420 nan 0.000 0.265 45 P C -0.120 177.166 177.300 -0.023 0.000 1.193 45 P CA 0.375 63.391 63.100 -0.140 0.000 0.765 45 P CB 0.230 31.795 31.700 -0.225 0.000 0.823 46 F N -0.726 119.305 119.950 0.135 0.000 2.565 46 F HA -0.382 4.149 4.527 0.007 0.000 0.684 46 F C 1.758 177.592 175.800 0.057 0.000 0.487 46 F CA 1.109 59.185 58.000 0.125 0.000 0.725 46 F CB -1.847 37.287 39.000 0.223 0.000 1.613 46 F HN 0.219 nan 8.300 nan 0.000 0.264 47 L N 0.060 121.424 121.223 0.235 0.000 2.141 47 L HA 0.159 4.503 4.340 0.007 0.000 0.209 47 L C 2.038 178.928 176.870 0.032 0.000 1.094 47 L CA 1.105 55.978 54.840 0.055 0.000 0.763 47 L CB -1.186 40.894 42.059 0.033 0.000 0.908 47 L HN 0.741 nan 8.230 nan 0.000 0.437 48 G N 0.806 109.659 108.800 0.088 0.000 2.536 48 G HA2 -0.398 3.566 3.960 0.007 0.000 0.280 48 G HA3 -0.398 3.566 3.960 0.007 0.000 0.280 48 G C 0.254 175.122 174.900 -0.053 0.000 1.152 48 G CA 0.610 45.695 45.100 -0.025 0.000 0.970 48 G HN 0.419 nan 8.290 nan 0.000 0.549 49 N N 0.217 118.911 118.700 -0.011 0.000 2.214 49 N HA 0.400 5.144 4.740 0.007 0.000 0.214 49 N C 1.792 177.033 175.510 -0.448 0.000 1.132 49 N CA 0.361 53.334 53.050 -0.128 0.000 0.856 49 N CB 0.557 39.073 38.487 0.048 0.000 1.020 49 N HN 0.481 nan 8.380 nan 0.000 0.509 50 I N 0.801 121.100 120.570 -0.452 0.000 2.335 50 I HA -0.229 3.945 4.170 0.007 0.000 0.251 50 I C 1.427 177.176 176.117 -0.613 0.000 1.129 50 I CA 1.208 62.057 61.300 -0.752 0.000 1.402 50 I CB 0.130 37.852 38.000 -0.463 0.000 1.069 50 I HN 0.238 nan 8.210 nan 0.000 0.424 51 L N -0.440 120.568 121.223 -0.359 0.000 2.349 51 L HA -0.184 4.160 4.340 0.007 0.000 0.220 51 L C 2.206 178.936 176.870 -0.233 0.000 1.130 51 L CA 0.843 55.532 54.840 -0.252 0.000 0.791 51 L CB -0.649 41.319 42.059 -0.152 0.000 0.918 51 L HN 0.189 nan 8.230 nan 0.000 0.444 52 S N -1.510 113.960 115.700 -0.382 0.000 2.555 52 S HA -0.047 4.427 4.470 0.007 0.000 0.230 52 S C 1.453 175.925 174.600 -0.213 0.000 0.978 52 S CA 0.338 58.311 58.200 -0.379 0.000 0.934 52 S CB -0.142 62.572 63.200 -0.810 0.000 0.766 52 S HN 0.469 nan 8.310 nan 0.000 0.533 53 Y N -0.004 120.038 120.300 -0.430 0.000 2.529 53 Y HA 0.079 4.634 4.550 0.007 0.000 0.290 53 Y C 2.162 177.996 175.900 -0.109 0.000 1.177 53 Y CA -0.067 57.829 58.100 -0.340 0.000 1.305 53 Y CB -0.126 37.924 38.460 -0.683 0.000 1.047 53 Y HN 0.470 nan 8.280 nan 0.000 0.522 54 H N 0.223 119.286 119.070 -0.013 0.000 2.395 54 H HA -0.084 4.476 4.556 0.007 0.000 0.299 54 H C 1.689 177.024 175.328 0.011 0.000 1.070 54 H CA 0.571 56.628 56.048 0.014 0.000 1.356 54 H CB 0.513 30.277 29.762 0.003 0.000 1.401 54 H HN 0.020 nan 8.280 nan 0.000 0.524 55 K N 0.529 120.980 120.400 0.086 0.000 2.487 55 K HA 0.097 4.421 4.320 0.007 0.000 0.192 55 K C 0.134 176.711 176.600 -0.038 0.000 1.027 55 K CA 0.636 56.923 56.287 -0.001 0.000 1.054 55 K CB 0.362 32.870 32.500 0.014 0.000 0.824 55 K HN 0.553 nan 8.250 nan 0.000 0.510 56 G N 1.499 110.281 108.800 -0.031 0.000 2.907 56 G HA2 -0.225 3.739 3.960 0.007 0.000 0.686 56 G HA3 -0.225 3.739 3.960 0.007 0.000 0.686 56 G C 0.279 175.058 174.900 -0.201 0.000 1.115 56 G CA -0.362 44.638 45.100 -0.168 0.000 0.760 56 G HN 0.141 nan 8.290 nan 0.000 0.620 57 F N -0.065 119.718 119.950 -0.278 0.000 2.451 57 F HA 0.121 4.653 4.527 0.008 0.000 0.299 57 F C 2.348 178.082 175.800 -0.111 0.000 1.101 57 F CA 1.344 59.150 58.000 -0.323 0.000 1.436 57 F CB -0.904 37.595 39.000 -0.836 0.000 1.074 57 F HN 0.461 nan 8.300 nan 0.000 0.553 58 C N 0.655 119.626 119.300 -0.550 0.000 2.453 58 C HA -0.107 4.357 4.460 0.007 0.000 0.277 58 C C 2.802 177.687 174.990 -0.175 0.000 1.262 58 C CA 1.026 59.776 59.018 -0.446 0.000 1.718 58 C CB -0.970 26.087 27.740 -1.138 0.000 2.031 58 C HN 0.589 nan 8.230 nan 0.000 0.480 59 M N -0.112 119.389 119.600 -0.165 0.000 2.229 59 M HA -0.045 4.439 4.480 0.007 0.000 0.264 59 M C 1.736 178.075 176.300 0.064 0.000 1.063 59 M CA 1.340 56.623 55.300 -0.027 0.000 1.114 59 M CB -0.663 31.919 32.600 -0.030 0.000 1.387 59 M HN 0.428 nan 8.290 nan 0.000 0.420 60 F N 0.883 120.801 119.950 -0.055 0.000 2.102 60 F HA -0.242 4.289 4.527 0.007 0.000 0.298 60 F C 1.850 177.643 175.800 -0.011 0.000 1.105 60 F CA 1.859 59.845 58.000 -0.023 0.000 1.239 60 F CB -0.655 38.357 39.000 0.020 0.000 0.991 60 F HN 0.144 nan 8.300 nan 0.000 0.474 61 D N 0.140 120.512 120.400 -0.046 0.000 2.117 61 D HA -0.198 4.446 4.640 0.007 0.000 0.197 61 D C 2.465 178.752 176.300 -0.022 0.000 0.987 61 D CA 1.590 55.586 54.000 -0.007 0.000 0.829 61 D CB -0.343 40.589 40.800 0.221 0.000 0.961 61 D HN 0.309 nan 8.370 nan 0.000 0.460 62 M N 0.461 120.080 119.600 0.032 0.000 2.067 62 M HA -0.133 4.351 4.480 0.007 0.000 0.260 62 M C 2.113 178.359 176.300 -0.089 0.000 1.069 62 M CA 1.341 56.670 55.300 0.048 0.000 1.117 62 M CB -0.773 31.876 32.600 0.083 0.000 1.334 62 M HN 0.056 nan 8.290 nan 0.000 0.407 63 E N -0.031 120.089 120.200 -0.132 0.000 2.085 63 E HA -0.197 4.157 4.350 0.007 0.000 0.194 63 E C 2.143 178.525 176.600 -0.363 0.000 0.994 63 E CA 1.516 57.800 56.400 -0.192 0.000 0.801 63 E CB -0.200 29.434 29.700 -0.109 0.000 0.743 63 E HN 0.520 nan 8.360 nan 0.000 0.453 64 C N 0.023 118.994 119.300 -0.548 0.000 2.446 64 C HA -0.120 4.344 4.460 0.007 0.000 0.277 64 C C 2.545 176.901 174.990 -1.056 0.000 1.275 64 C CA 0.728 59.246 59.018 -0.834 0.000 1.727 64 C CB -1.125 25.786 27.740 -1.382 0.000 2.010 64 C HN 0.538 nan 8.230 nan 0.000 0.486 65 H N 0.924 119.319 119.070 -1.125 0.000 2.290 65 H HA -0.195 4.365 4.556 0.007 0.000 0.298 65 H C 2.449 177.562 175.328 -0.360 0.000 1.087 65 H CA 1.881 57.478 56.048 -0.751 0.000 1.291 65 H CB -0.146 29.520 29.762 -0.161 0.000 1.369 65 H HN 0.419 nan 8.280 nan 0.000 0.492 66 K N 0.861 121.060 120.400 -0.336 0.000 2.032 66 K HA -0.193 4.131 4.320 0.007 0.000 0.209 66 K C 2.407 178.809 176.600 -0.329 0.000 1.048 66 K CA 1.802 57.890 56.287 -0.332 0.000 0.927 66 K CB -0.050 32.303 32.500 -0.245 0.000 0.712 66 K HN 0.182 nan 8.250 nan 0.000 0.441 67 K N -0.813 119.318 120.400 -0.449 0.000 2.103 67 K HA -0.122 4.202 4.320 0.007 0.000 0.204 67 K C 1.448 177.668 176.600 -0.634 0.000 1.052 67 K CA 1.283 57.206 56.287 -0.605 0.000 0.945 67 K CB 0.063 32.029 32.500 -0.890 0.000 0.722 67 K HN 0.192 nan 8.250 nan 0.000 0.443 68 Y N -0.724 119.444 120.300 -0.220 0.000 2.507 68 Y HA 0.272 4.826 4.550 0.007 0.000 0.263 68 Y C 1.238 177.170 175.900 0.053 0.000 1.093 68 Y CA 0.305 58.356 58.100 -0.081 0.000 1.285 68 Y CB 0.891 39.304 38.460 -0.079 0.000 1.115 68 Y HN 0.307 nan 8.280 nan 0.000 0.533 69 G N 0.430 109.343 108.800 0.188 0.000 2.464 69 G HA2 -0.268 3.696 3.960 0.007 0.000 0.216 69 G HA3 -0.268 3.696 3.960 0.007 0.000 0.216 69 G C 0.654 175.856 174.900 0.504 0.000 1.186 69 G CA -0.085 45.172 45.100 0.261 0.000 1.010 69 G HN 0.128 nan 8.290 nan 0.000 0.585 70 K N -0.680 119.939 120.400 0.364 0.000 2.148 70 K HA 0.329 4.653 4.320 0.007 0.000 0.204 70 K C 0.732 177.487 176.600 0.257 0.000 1.050 70 K CA 1.603 58.080 56.287 0.316 0.000 0.942 70 K CB -0.013 32.596 32.500 0.183 0.000 0.724 70 K HN 0.488 nan 8.250 nan 0.000 0.446 71 V N -0.289 119.800 119.914 0.292 0.000 2.971 71 V HA 0.504 4.628 4.120 0.007 0.000 0.309 71 V C -1.707 174.544 176.094 0.262 0.000 1.130 71 V CA -1.090 61.266 62.300 0.094 0.000 0.964 71 V CB 1.660 33.473 31.823 -0.016 0.000 1.029 71 V HN 0.446 nan 8.190 nan 0.000 0.427 72 W N 1.621 122.835 121.300 -0.144 0.000 3.146 72 W HA 0.867 5.531 4.660 0.006 0.000 0.319 72 W C -0.499 175.720 176.519 -0.500 0.000 1.258 72 W CA -0.709 56.464 57.345 -0.288 0.000 1.189 72 W CB 1.214 30.523 29.460 -0.252 0.000 1.412 72 W HN 0.877 nan 8.180 nan 0.000 0.567 73 G N 1.205 109.629 108.800 -0.626 0.000 2.519 73 G HA2 0.851 4.815 3.960 0.007 0.000 0.307 73 G HA3 0.851 4.815 3.960 0.007 0.000 0.307 73 G C -1.839 172.701 174.900 -0.600 0.000 1.266 73 G CA -0.915 43.301 45.100 -1.475 0.000 0.970 73 G HN 1.142 nan 8.290 nan 0.000 0.481 74 F N -0.844 118.802 119.950 -0.507 0.000 2.754 74 F HA 0.817 5.348 4.527 0.007 0.000 0.320 74 F C -2.139 173.571 175.800 -0.150 0.000 1.156 74 F CA -2.141 55.808 58.000 -0.085 0.000 0.950 74 F CB 1.418 40.567 39.000 0.249 0.000 1.388 74 F HN 0.405 nan 8.300 nan 0.000 0.485 75 Y N -0.066 120.469 120.300 0.393 0.000 2.406 75 Y HA 0.424 4.978 4.550 0.007 0.000 0.340 75 Y C -1.134 174.890 175.900 0.206 0.000 0.975 75 Y CA -1.194 57.041 58.100 0.225 0.000 1.056 75 Y CB 1.587 40.164 38.460 0.196 0.000 1.210 75 Y HN 0.447 nan 8.280 nan 0.000 0.448 76 D N 3.002 123.570 120.400 0.279 0.000 2.456 76 D HA 0.409 5.053 4.640 0.007 0.000 0.219 76 D C 0.879 177.255 176.300 0.128 0.000 1.126 76 D CA 0.896 54.987 54.000 0.152 0.000 0.890 76 D CB 1.026 41.941 40.800 0.192 0.000 1.025 76 D HN 0.884 nan 8.370 nan 0.000 0.511 77 G N 3.271 112.119 108.800 0.080 0.000 2.543 77 G HA2 -0.383 3.581 3.960 0.007 0.000 0.286 77 G HA3 -0.383 3.581 3.960 0.007 0.000 0.286 77 G C 0.884 175.911 174.900 0.212 0.000 1.153 77 G CA 0.098 45.222 45.100 0.041 0.000 0.968 77 G HN 0.441 nan 8.290 nan 0.000 0.544 78 Q N 0.202 120.075 119.800 0.122 0.000 2.408 78 Q HA 0.302 4.646 4.340 0.007 0.000 0.205 78 Q C 1.421 177.545 176.000 0.208 0.000 0.919 78 Q CA 1.128 56.978 55.803 0.079 0.000 0.932 78 Q CB 0.289 29.029 28.738 0.003 0.000 1.058 78 Q HN 0.602 nan 8.270 nan 0.000 0.517 79 Q N 1.861 121.783 119.800 0.203 0.000 2.286 79 Q HA 0.156 4.501 4.340 0.007 0.000 0.265 79 Q C -2.414 173.693 176.000 0.178 0.000 1.080 79 Q CA -2.125 53.777 55.803 0.164 0.000 0.906 79 Q CB 0.818 29.620 28.738 0.106 0.000 1.227 79 Q HN -0.049 nan 8.270 nan 0.000 0.409 80 P HA 0.055 nan 4.420 nan 0.000 0.271 80 P C -1.201 176.042 177.300 -0.096 0.000 1.216 80 P CA -0.141 62.895 63.100 -0.107 0.000 0.771 80 P CB 0.931 32.454 31.700 -0.295 0.000 0.864 81 V N 4.878 124.633 119.914 -0.266 0.000 2.443 81 V HA 0.276 4.400 4.120 0.007 0.000 0.293 81 V C -0.274 175.438 176.094 -0.637 0.000 1.021 81 V CA -0.675 61.303 62.300 -0.536 0.000 0.848 81 V CB 1.624 32.776 31.823 -1.119 0.000 0.998 81 V HN 0.351 nan 8.190 nan 0.000 0.424 82 L N 5.373 126.375 121.223 -0.370 0.000 2.265 82 L HA 0.850 5.194 4.340 0.007 0.000 0.289 82 L C 0.409 176.976 176.870 -0.506 0.000 1.033 82 L CA -0.114 54.449 54.840 -0.462 0.000 0.814 82 L CB 0.970 42.931 42.059 -0.163 0.000 1.203 82 L HN 0.738 nan 8.230 nan 0.000 0.423 83 A N 7.016 129.380 122.820 -0.760 0.000 2.301 83 A HA 0.692 5.016 4.320 0.007 0.000 0.298 83 A C -0.329 176.765 177.584 -0.818 0.000 1.185 83 A CA -0.508 50.992 52.037 -0.895 0.000 0.830 83 A CB 0.040 18.061 19.000 -1.631 0.000 1.112 83 A HN 0.831 nan 8.150 nan 0.000 0.508 84 I N -0.023 120.221 120.570 -0.543 0.000 2.569 84 I HA 0.759 4.933 4.170 0.007 0.000 0.296 84 I C 0.437 176.383 176.117 -0.284 0.000 1.028 84 I CA -0.419 60.663 61.300 -0.363 0.000 1.082 84 I CB 2.556 40.400 38.000 -0.261 0.000 1.264 84 I HN 0.514 nan 8.210 nan 0.000 0.429 85 T N -1.160 113.293 114.554 -0.168 0.000 3.016 85 T HA 0.181 4.535 4.350 0.007 0.000 0.271 85 T C 0.156 174.858 174.700 0.004 0.000 0.968 85 T CA -0.034 62.017 62.100 -0.083 0.000 0.891 85 T CB -0.402 68.432 68.868 -0.057 0.000 1.149 85 T HN 0.734 nan 8.240 nan 0.000 0.524 86 D N 2.927 123.324 120.400 -0.004 0.000 2.343 86 D HA 0.285 4.929 4.640 0.007 0.000 0.255 86 D C -1.464 174.825 176.300 -0.019 0.000 1.187 86 D CA -1.963 52.052 54.000 0.025 0.000 0.875 86 D CB 1.485 42.292 40.800 0.013 0.000 1.136 86 D HN -0.052 nan 8.370 nan 0.000 0.469 87 P HA -0.184 nan 4.420 nan 0.000 0.216 87 P C 0.554 177.793 177.300 -0.103 0.000 1.154 87 P CA 1.038 64.132 63.100 -0.009 0.000 0.865 87 P CB 0.198 31.922 31.700 0.040 0.000 0.789 88 D N -1.530 118.817 120.400 -0.089 0.000 2.144 88 D HA -0.125 4.519 4.640 0.007 0.000 0.200 88 D C 1.877 178.073 176.300 -0.174 0.000 0.978 88 D CA 1.065 54.980 54.000 -0.142 0.000 0.833 88 D CB -0.523 40.233 40.800 -0.073 0.000 0.961 88 D HN 0.205 nan 8.370 nan 0.000 0.470 89 M N 0.345 119.866 119.600 -0.132 0.000 2.132 89 M HA -0.089 4.395 4.480 0.007 0.000 0.263 89 M C 2.065 178.235 176.300 -0.217 0.000 1.065 89 M CA 1.106 56.316 55.300 -0.150 0.000 1.122 89 M CB 0.079 32.609 32.600 -0.116 0.000 1.365 89 M HN -0.112 nan 8.290 nan 0.000 0.411 90 I N 0.238 120.688 120.570 -0.200 0.000 2.208 90 I HA -0.337 3.837 4.170 0.007 0.000 0.245 90 I C 2.452 178.404 176.117 -0.276 0.000 1.097 90 I CA 1.472 62.651 61.300 -0.202 0.000 1.363 90 I CB -0.535 37.413 38.000 -0.086 0.000 1.051 90 I HN 0.370 nan 8.210 nan 0.000 0.413 91 K N 0.589 120.710 120.400 -0.465 0.000 2.057 91 K HA -0.179 4.145 4.320 0.007 0.000 0.207 91 K C 2.053 178.439 176.600 -0.356 0.000 1.049 91 K CA 1.876 57.743 56.287 -0.701 0.000 0.931 91 K CB -0.080 31.794 32.500 -1.042 0.000 0.714 91 K HN 0.196 nan 8.250 nan 0.000 0.440 92 T N 0.538 114.925 114.554 -0.278 0.000 2.746 92 T HA -0.114 4.241 4.350 0.007 0.000 0.267 92 T C 1.798 176.375 174.700 -0.205 0.000 1.039 92 T CA 1.453 63.445 62.100 -0.179 0.000 1.142 92 T CB -0.079 68.711 68.868 -0.130 0.000 0.866 92 T HN 0.015 nan 8.240 nan 0.000 0.444 93 V N 1.186 120.870 119.914 -0.383 0.000 2.323 93 V HA -0.040 4.084 4.120 0.007 0.000 0.244 93 V C 2.428 178.317 176.094 -0.341 0.000 1.041 93 V CA 1.429 63.327 62.300 -0.670 0.000 1.025 93 V CB -0.520 30.774 31.823 -0.883 0.000 0.656 93 V HN 0.425 nan 8.190 nan 0.000 0.451 94 L N -0.863 120.227 121.223 -0.222 0.000 2.131 94 L HA -0.045 4.299 4.340 0.007 0.000 0.206 94 L C 2.112 178.949 176.870 -0.056 0.000 1.087 94 L CA 0.854 55.631 54.840 -0.105 0.000 0.767 94 L CB -0.391 41.652 42.059 -0.027 0.000 0.917 94 L HN 0.213 nan 8.230 nan 0.000 0.441 95 V N -0.938 118.942 119.914 -0.056 0.000 2.784 95 V HA -0.033 4.091 4.120 0.007 0.000 0.231 95 V C 2.185 178.264 176.094 -0.025 0.000 1.128 95 V CA 0.605 62.892 62.300 -0.023 0.000 1.178 95 V CB -0.369 31.463 31.823 0.016 0.000 0.943 95 V HN 0.194 nan 8.190 nan 0.000 0.500 96 K N 0.593 120.974 120.400 -0.031 0.000 2.032 96 K HA -0.119 4.206 4.320 0.007 0.000 0.209 96 K C 1.259 177.892 176.600 0.056 0.000 1.048 96 K CA 1.433 57.725 56.287 0.008 0.000 0.927 96 K CB -0.055 32.438 32.500 -0.012 0.000 0.712 96 K HN 0.366 nan 8.250 nan 0.000 0.441 97 E N 0.222 120.477 120.200 0.092 0.000 2.609 97 E HA 0.019 4.373 4.350 0.007 0.000 0.208 97 E C 0.942 177.670 176.600 0.213 0.000 1.013 97 E CA -0.077 56.429 56.400 0.177 0.000 1.093 97 E CB 0.076 29.945 29.700 0.282 0.000 1.129 97 E HN 0.249 nan 8.360 nan 0.000 0.450 98 C N -0.302 119.047 119.300 0.082 0.000 2.442 98 C HA -0.183 4.281 4.460 0.007 0.000 0.279 98 C C 2.258 177.274 174.990 0.044 0.000 1.237 98 C CA 0.976 59.995 59.018 0.002 0.000 1.722 98 C CB -0.923 26.691 27.740 -0.210 0.000 2.056 98 C HN 0.556 nan 8.230 nan 0.000 0.469 99 Y N 1.725 122.112 120.300 0.145 0.000 2.181 99 Y HA -0.170 4.384 4.550 0.007 0.000 0.288 99 Y C 3.052 178.999 175.900 0.078 0.000 1.146 99 Y CA 1.605 59.791 58.100 0.144 0.000 1.164 99 Y CB -0.280 38.266 38.460 0.144 0.000 0.982 99 Y HN 0.577 nan 8.280 nan 0.000 0.515 100 S N -1.263 114.563 115.700 0.211 0.000 2.395 100 S HA -0.075 4.400 4.470 0.007 0.000 0.225 100 S C 1.589 176.175 174.600 -0.024 0.000 1.027 100 S CA 1.304 59.558 58.200 0.089 0.000 0.965 100 S CB -0.567 62.676 63.200 0.072 0.000 0.812 100 S HN 0.161 nan 8.310 nan 0.000 0.482 101 V N -1.103 118.751 119.914 -0.099 0.000 3.103 101 V HA 0.399 4.523 4.120 0.007 0.000 0.229 101 V C -0.022 175.757 176.094 -0.526 0.000 1.304 101 V CA 0.080 62.135 62.300 -0.408 0.000 1.298 101 V CB -0.267 31.121 31.823 -0.725 0.000 1.093 101 V HN 0.462 nan 8.190 nan 0.000 0.489 102 F N 1.458 121.380 119.950 -0.048 0.000 2.578 102 F HA 0.367 4.899 4.527 0.007 0.000 0.314 102 F C 1.457 177.193 175.800 -0.106 0.000 1.225 102 F CA -0.151 57.802 58.000 -0.079 0.000 1.215 102 F CB -0.020 38.924 39.000 -0.094 0.000 1.448 102 F HN -0.069 nan 8.300 nan 0.000 0.548 103 T N -1.345 113.217 114.554 0.014 0.000 2.937 103 T HA 0.021 4.375 4.350 0.007 0.000 0.260 103 T C 0.845 175.417 174.700 -0.212 0.000 1.051 103 T CA 0.749 62.812 62.100 -0.063 0.000 1.141 103 T CB -0.046 68.855 68.868 0.055 0.000 0.879 103 T HN 0.196 nan 8.240 nan 0.000 0.459 104 N N 1.115 119.743 118.700 -0.121 0.000 2.402 104 N HA 0.427 5.171 4.740 0.007 0.000 0.294 104 N C -0.382 175.076 175.510 -0.088 0.000 1.203 104 N CA -0.659 52.306 53.050 -0.142 0.000 0.838 104 N CB 1.761 40.209 38.487 -0.065 0.000 1.306 104 N HN 0.138 nan 8.380 nan 0.000 0.510 105 R N 0.186 120.639 120.500 -0.077 0.000 2.541 105 R HA 0.306 4.650 4.340 0.007 0.000 0.263 105 R C 0.530 176.843 176.300 0.022 0.000 1.112 105 R CA -0.702 55.381 56.100 -0.028 0.000 1.170 105 R CB 1.169 31.463 30.300 -0.011 0.000 1.167 105 R HN 0.376 nan 8.270 nan 0.000 0.582 106 R N 1.741 122.265 120.500 0.041 0.000 2.442 106 R HA 0.139 4.484 4.340 0.007 0.000 0.291 106 R C -2.133 174.252 176.300 0.142 0.000 1.069 106 R CA -1.307 54.835 56.100 0.070 0.000 1.022 106 R CB 0.331 30.666 30.300 0.060 0.000 0.976 106 R HN 0.320 nan 8.270 nan 0.000 0.443 107 P HA 0.014 nan 4.420 nan 0.000 0.269 107 P C -0.631 176.766 177.300 0.162 0.000 1.215 107 P CA 0.081 63.219 63.100 0.064 0.000 0.780 107 P CB 0.245 31.946 31.700 0.002 0.000 0.898 108 F N -0.810 119.171 119.950 0.052 0.000 2.781 108 F HA 0.694 5.226 4.527 0.008 0.000 0.322 108 F C 0.484 176.354 175.800 0.118 0.000 1.108 108 F CA -0.070 57.990 58.000 0.099 0.000 1.179 108 F CB 0.297 39.354 39.000 0.096 0.000 1.072 108 F HN 0.514 nan 8.300 nan 0.000 0.545 109 G N 0.416 109.128 108.800 -0.148 0.000 2.369 109 G HA2 0.288 4.253 3.960 0.007 0.000 0.293 109 G HA3 0.288 4.253 3.960 0.007 0.000 0.293 109 G C -3.429 171.335 174.900 -0.227 0.000 1.301 109 G CA -1.035 43.986 45.100 -0.132 0.000 0.913 109 G HN -0.126 nan 8.290 nan 0.000 0.540 110 P HA 0.353 nan 4.420 nan 0.000 0.271 110 P C 0.879 178.099 177.300 -0.132 0.000 1.226 110 P CA 0.169 63.208 63.100 -0.102 0.000 0.765 110 P CB 1.183 32.868 31.700 -0.024 0.000 0.835 111 V N -0.017 119.828 119.914 -0.116 0.000 3.477 111 V HA 0.415 4.539 4.120 0.007 0.000 0.297 111 V C 1.131 177.254 176.094 0.048 0.000 1.433 111 V CA 0.515 62.793 62.300 -0.036 0.000 1.052 111 V CB -0.712 31.060 31.823 -0.086 0.000 0.895 111 V HN 0.755 nan 8.190 nan 0.000 0.438 112 G N 2.556 111.384 108.800 0.047 0.000 2.614 112 G HA2 -0.434 3.530 3.960 0.007 0.000 0.303 112 G HA3 -0.434 3.530 3.960 0.007 0.000 0.303 112 G C 0.500 175.464 174.900 0.107 0.000 1.270 112 G CA 1.457 46.623 45.100 0.110 0.000 0.988 112 G HN 1.265 nan 8.290 nan 0.000 0.551 113 F N -0.952 119.053 119.950 0.092 0.000 2.365 113 F HA 0.246 4.777 4.527 0.007 0.000 0.300 113 F C 2.531 178.385 175.800 0.090 0.000 1.090 113 F CA 1.846 59.892 58.000 0.075 0.000 1.408 113 F CB -0.369 38.665 39.000 0.057 0.000 1.060 113 F HN 0.149 nan 8.300 nan 0.000 0.534 114 M N 2.194 121.378 119.600 -0.693 0.000 2.706 114 M HA -0.110 4.374 4.480 0.007 0.000 0.251 114 M C 1.923 178.174 176.300 -0.082 0.000 1.070 114 M CA 1.004 56.024 55.300 -0.467 0.000 1.073 114 M CB -1.128 31.229 32.600 -0.405 0.000 1.449 114 M HN 0.515 nan 8.290 nan 0.000 0.531 115 K N -1.213 119.174 120.400 -0.021 0.000 2.280 115 K HA -0.047 4.277 4.320 0.007 0.000 0.202 115 K C 1.592 178.235 176.600 0.072 0.000 1.047 115 K CA 1.480 57.784 56.287 0.029 0.000 0.942 115 K CB -0.381 32.139 32.500 0.034 0.000 0.739 115 K HN 0.061 nan 8.250 nan 0.000 0.457 116 S N 0.919 116.670 115.700 0.086 0.000 2.496 116 S HA 0.142 4.616 4.470 0.007 0.000 0.224 116 S C 0.841 175.526 174.600 0.142 0.000 0.996 116 S CA 0.175 58.448 58.200 0.122 0.000 0.927 116 S CB -0.024 63.265 63.200 0.148 0.000 0.774 116 S HN 0.522 nan 8.310 nan 0.000 0.524 117 A N 1.698 124.593 122.820 0.124 0.000 2.546 117 A HA 0.212 4.536 4.320 0.007 0.000 0.243 117 A C 1.319 179.036 177.584 0.221 0.000 1.063 117 A CA -0.100 52.036 52.037 0.165 0.000 0.757 117 A CB -0.349 18.726 19.000 0.126 0.000 0.991 117 A HN 0.456 nan 8.150 nan 0.000 0.503 118 I N 2.703 123.436 120.570 0.272 0.000 2.185 118 I HA -0.305 3.870 4.170 0.007 0.000 0.246 118 I C 2.348 178.691 176.117 0.377 0.000 1.088 118 I CA 2.458 63.968 61.300 0.349 0.000 1.347 118 I CB 0.043 38.266 38.000 0.373 0.000 1.041 118 I HN 0.822 nan 8.210 nan 0.000 0.415 119 S N -0.087 115.784 115.700 0.285 0.000 2.561 119 S HA 0.035 4.509 4.470 0.007 0.000 0.225 119 S C 1.631 176.337 174.600 0.177 0.000 0.977 119 S CA 0.565 58.890 58.200 0.208 0.000 0.926 119 S CB -0.399 62.907 63.200 0.177 0.000 0.769 119 S HN 0.601 nan 8.310 nan 0.000 0.533 120 I N 0.956 121.651 120.570 0.207 0.000 3.616 120 I HA 0.301 4.475 4.170 0.007 0.000 0.296 120 I C 1.592 177.793 176.117 0.139 0.000 1.226 120 I CA 0.093 61.506 61.300 0.188 0.000 1.394 120 I CB -0.351 37.764 38.000 0.192 0.000 1.171 120 I HN 0.296 nan 8.210 nan 0.000 0.442 121 A N 1.715 124.645 122.820 0.182 0.000 2.475 121 A HA 0.187 4.511 4.320 0.007 0.000 0.239 121 A C 0.016 177.719 177.584 0.199 0.000 1.087 121 A CA 0.478 52.633 52.037 0.197 0.000 0.779 121 A CB 0.134 19.289 19.000 0.258 0.000 1.036 121 A HN 0.350 nan 8.150 nan 0.000 0.506 122 E N -0.417 119.902 120.200 0.200 0.000 2.410 122 E HA 0.380 4.734 4.350 0.007 0.000 0.269 122 E C -0.617 176.141 176.600 0.264 0.000 0.937 122 E CA -0.916 55.591 56.400 0.178 0.000 0.793 122 E CB 1.145 30.900 29.700 0.091 0.000 1.314 122 E HN 0.711 nan 8.360 nan 0.000 0.447 123 D N 0.692 121.253 120.400 0.269 0.000 3.584 123 D HA -0.288 4.356 4.640 0.007 0.000 0.153 123 D C 1.168 177.662 176.300 0.323 0.000 0.949 123 D CA 1.647 55.823 54.000 0.294 0.000 1.011 123 D CB -0.446 40.452 40.800 0.163 0.000 0.476 123 D HN 0.552 nan 8.370 nan 0.000 0.460 124 E N 0.640 120.947 120.200 0.179 0.000 2.085 124 E HA -0.152 4.202 4.350 0.007 0.000 0.194 124 E C 1.867 178.523 176.600 0.093 0.000 0.994 124 E CA 1.938 58.400 56.400 0.103 0.000 0.801 124 E CB -0.225 29.509 29.700 0.056 0.000 0.743 124 E HN 0.455 nan 8.360 nan 0.000 0.453 125 E N -0.431 119.847 120.200 0.129 0.000 2.023 125 E HA -0.225 4.129 4.350 0.007 0.000 0.196 125 E C 1.814 178.506 176.600 0.153 0.000 1.003 125 E CA 1.743 58.217 56.400 0.123 0.000 0.809 125 E CB -0.587 29.197 29.700 0.140 0.000 0.755 125 E HN 0.425 nan 8.360 nan 0.000 0.449 126 W N 1.449 122.798 121.300 0.082 0.000 2.335 126 W HA -0.231 4.433 4.660 0.007 0.000 0.311 126 W C 2.160 178.745 176.519 0.111 0.000 1.213 126 W CA 2.334 59.741 57.345 0.103 0.000 1.274 126 W CB -0.653 28.876 29.460 0.115 0.000 1.148 126 W HN 0.069 nan 8.180 nan 0.000 0.498 127 K N 0.912 121.092 120.400 -0.366 0.000 2.063 127 K HA -0.232 4.092 4.320 0.007 0.000 0.208 127 K C 2.274 178.633 176.600 -0.403 0.000 1.048 127 K CA 2.470 58.364 56.287 -0.656 0.000 0.928 127 K CB -0.578 31.760 32.500 -0.270 0.000 0.713 127 K HN 0.457 nan 8.250 nan 0.000 0.442 128 R N -0.115 120.265 120.500 -0.200 0.000 2.276 128 R HA 0.041 4.385 4.340 0.007 0.000 0.203 128 R C 1.845 178.078 176.300 -0.113 0.000 1.017 128 R CA 0.951 56.972 56.100 -0.132 0.000 1.010 128 R CB -0.279 29.981 30.300 -0.068 0.000 0.900 128 R HN 0.158 nan 8.270 nan 0.000 0.469 129 L N -0.061 121.088 121.223 -0.122 0.000 2.249 129 L HA 0.128 4.472 4.340 0.007 0.000 0.207 129 L C 2.681 179.507 176.870 -0.073 0.000 1.090 129 L CA 0.281 55.093 54.840 -0.046 0.000 0.802 129 L CB -0.261 41.828 42.059 0.050 0.000 0.947 129 L HN 0.100 nan 8.230 nan 0.000 0.453 130 R N 0.576 120.932 120.500 -0.240 0.000 2.070 130 R HA -0.142 4.203 4.340 0.007 0.000 0.233 130 R C 2.547 178.782 176.300 -0.107 0.000 1.137 130 R CA 2.064 58.033 56.100 -0.218 0.000 0.945 130 R CB -0.633 29.317 30.300 -0.584 0.000 0.845 130 R HN 0.458 nan 8.270 nan 0.000 0.430 131 S N 0.589 116.204 115.700 -0.142 0.000 2.402 131 S HA -0.132 4.342 4.470 0.007 0.000 0.229 131 S C 2.066 176.634 174.600 -0.053 0.000 1.021 131 S CA 0.912 59.065 58.200 -0.080 0.000 0.974 131 S CB -0.465 62.681 63.200 -0.090 0.000 0.800 131 S HN 0.241 nan 8.310 nan 0.000 0.484 132 L N 1.148 122.335 121.223 -0.061 0.000 2.083 132 L HA 0.203 4.548 4.340 0.007 0.000 0.209 132 L C 2.011 178.852 176.870 -0.049 0.000 1.083 132 L CA 1.638 56.444 54.840 -0.057 0.000 0.752 132 L CB -0.473 41.549 42.059 -0.062 0.000 0.899 132 L HN 0.365 nan 8.230 nan 0.000 0.433 133 L N -1.201 120.018 121.223 -0.006 0.000 2.554 133 L HA 0.063 4.407 4.340 0.007 0.000 0.225 133 L C 2.403 179.307 176.870 0.057 0.000 1.104 133 L CA 0.666 55.527 54.840 0.034 0.000 0.866 133 L CB -0.466 41.684 42.059 0.152 0.000 1.047 133 L HN 0.349 nan 8.230 nan 0.000 0.468 134 S N 0.581 116.313 115.700 0.054 0.000 2.383 134 S HA -0.097 4.377 4.470 0.007 0.000 0.229 134 S C -0.466 174.164 174.600 0.050 0.000 1.030 134 S CA 0.852 59.099 58.200 0.078 0.000 1.002 134 S CB -1.787 61.449 63.200 0.060 0.000 0.829 134 S HN 0.249 nan 8.310 nan 0.000 0.467 135 P HA 0.059 nan 4.420 nan 0.000 0.228 135 P C 1.158 178.426 177.300 -0.053 0.000 1.151 135 P CA 1.036 64.129 63.100 -0.010 0.000 0.770 135 P CB -0.469 31.213 31.700 -0.029 0.000 0.786 136 T N -1.004 113.467 114.554 -0.138 0.000 2.720 136 T HA -0.130 4.224 4.350 0.007 0.000 0.268 136 T C 0.652 175.103 174.700 -0.415 0.000 1.037 136 T CA 1.282 63.164 62.100 -0.363 0.000 1.144 136 T CB -0.725 67.775 68.868 -0.613 0.000 0.864 136 T HN 0.178 nan 8.240 nan 0.000 0.444 137 F N 2.310 122.328 119.950 0.113 0.000 2.848 137 F HA 0.260 4.792 4.527 0.008 0.000 0.321 137 F C 1.128 176.990 175.800 0.102 0.000 1.281 137 F CA -1.141 56.931 58.000 0.119 0.000 1.209 137 F CB -0.174 38.907 39.000 0.135 0.000 1.152 137 F HN 0.025 nan 8.300 nan 0.000 0.521 138 T N -3.336 111.336 114.554 0.198 0.000 2.813 138 T HA 0.078 4.432 4.350 0.007 0.000 0.297 138 T C 1.470 176.257 174.700 0.145 0.000 1.036 138 T CA -0.467 61.715 62.100 0.138 0.000 1.044 138 T CB 1.470 70.381 68.868 0.073 0.000 0.993 138 T HN 0.200 nan 8.240 nan 0.000 0.535 139 S N 1.462 117.221 115.700 0.099 0.000 2.370 139 S HA -0.055 4.419 4.470 0.007 0.000 0.226 139 S C 2.413 176.983 174.600 -0.050 0.000 1.033 139 S CA 1.325 59.559 58.200 0.056 0.000 1.011 139 S CB -1.172 62.039 63.200 0.019 0.000 0.852 139 S HN 0.959 nan 8.310 nan 0.000 0.457 140 G N 2.645 111.426 108.800 -0.032 0.000 2.459 140 G HA2 -0.228 3.736 3.960 0.007 0.000 0.217 140 G HA3 -0.228 3.736 3.960 0.007 0.000 0.217 140 G C 1.441 176.339 174.900 -0.004 0.000 1.183 140 G CA 0.770 45.839 45.100 -0.050 0.000 0.776 140 G HN 0.342 nan 8.290 nan 0.000 0.552 141 K N 0.481 120.915 120.400 0.056 0.000 2.063 141 K HA 0.013 4.337 4.320 0.007 0.000 0.208 141 K C 2.543 179.246 176.600 0.172 0.000 1.048 141 K CA 0.657 57.006 56.287 0.104 0.000 0.928 141 K CB -0.736 31.834 32.500 0.117 0.000 0.713 141 K HN 0.372 nan 8.250 nan 0.000 0.442 142 L N 1.072 122.427 121.223 0.220 0.000 2.046 142 L HA -0.196 4.148 4.340 0.007 0.000 0.208 142 L C 2.456 179.471 176.870 0.241 0.000 1.077 142 L CA 1.454 56.481 54.840 0.310 0.000 0.747 142 L CB -0.440 41.863 42.059 0.407 0.000 0.896 142 L HN 0.185 nan 8.230 nan 0.000 0.432 143 K N 0.231 120.649 120.400 0.029 0.000 2.057 143 K HA -0.182 4.143 4.320 0.007 0.000 0.207 143 K C 1.889 178.522 176.600 0.055 0.000 1.049 143 K CA 1.422 57.677 56.287 -0.053 0.000 0.931 143 K CB -0.150 32.167 32.500 -0.304 0.000 0.714 143 K HN 0.371 nan 8.250 nan 0.000 0.440 144 E N 0.324 120.558 120.200 0.056 0.000 2.333 144 E HA -0.124 4.230 4.350 0.007 0.000 0.198 144 E C 1.726 178.394 176.600 0.114 0.000 1.007 144 E CA 0.825 57.268 56.400 0.071 0.000 0.845 144 E CB -0.010 29.726 29.700 0.061 0.000 0.766 144 E HN 0.345 nan 8.360 nan 0.000 0.507 145 M N -0.266 119.432 119.600 0.164 0.000 2.435 145 M HA -0.051 4.433 4.480 0.007 0.000 0.265 145 M C 2.154 178.564 176.300 0.182 0.000 1.104 145 M CA 0.379 55.800 55.300 0.202 0.000 1.140 145 M CB 0.324 33.099 32.600 0.293 0.000 1.372 145 M HN -0.017 nan 8.290 nan 0.000 0.456 146 V N 1.807 121.823 119.914 0.170 0.000 2.317 146 V HA -0.212 3.913 4.120 0.007 0.000 0.251 146 V C -0.396 175.771 176.094 0.123 0.000 1.065 146 V CA 2.135 64.524 62.300 0.149 0.000 1.049 146 V CB -2.176 29.743 31.823 0.161 0.000 0.651 146 V HN 0.341 nan 8.190 nan 0.000 0.450 147 P HA -0.074 nan 4.420 nan 0.000 0.220 147 P C 1.853 179.197 177.300 0.074 0.000 1.152 147 P CA 1.388 64.534 63.100 0.076 0.000 0.812 147 P CB 0.062 31.798 31.700 0.059 0.000 0.792 148 I N -0.149 120.484 120.570 0.104 0.000 2.202 148 I HA -0.201 3.973 4.170 0.007 0.000 0.242 148 I C 2.630 178.852 176.117 0.176 0.000 1.091 148 I CA 1.369 62.741 61.300 0.119 0.000 1.368 148 I CB -0.580 37.527 38.000 0.180 0.000 1.058 148 I HN -0.191 nan 8.210 nan 0.000 0.410 149 I N 0.870 121.578 120.570 0.230 0.000 2.361 149 I HA -0.256 3.918 4.170 0.007 0.000 0.251 149 I C 2.812 179.084 176.117 0.258 0.000 1.133 149 I CA 1.051 62.525 61.300 0.291 0.000 1.413 149 I CB -0.509 37.618 38.000 0.212 0.000 1.073 149 I HN 0.185 nan 8.210 nan 0.000 0.424 150 A N 0.509 123.422 122.820 0.156 0.000 1.883 150 A HA -0.315 4.009 4.320 0.007 0.000 0.217 150 A C 2.343 179.974 177.584 0.078 0.000 1.186 150 A CA 2.058 54.165 52.037 0.117 0.000 0.624 150 A CB -0.817 18.227 19.000 0.074 0.000 0.822 150 A HN 0.527 nan 8.150 nan 0.000 0.444 151 Q N -1.434 118.352 119.800 -0.023 0.000 2.062 151 Q HA -0.277 4.068 4.340 0.007 0.000 0.209 151 Q C 1.904 177.818 176.000 -0.143 0.000 0.996 151 Q CA 2.506 58.210 55.803 -0.165 0.000 0.859 151 Q CB -0.381 28.122 28.738 -0.391 0.000 0.920 151 Q HN 0.736 nan 8.270 nan 0.000 0.415 152 Y N -0.373 120.006 120.300 0.131 0.000 2.352 152 Y HA -0.024 4.530 4.550 0.006 0.000 0.292 152 Y C 2.386 178.479 175.900 0.321 0.000 1.136 152 Y CA 1.082 59.294 58.100 0.186 0.000 1.227 152 Y CB -0.769 37.740 38.460 0.083 0.000 0.991 152 Y HN 0.303 nan 8.280 nan 0.000 0.545 153 G N -0.360 108.694 108.800 0.422 0.000 2.448 153 G HA2 -0.219 3.745 3.960 0.007 0.000 0.219 153 G HA3 -0.219 3.745 3.960 0.007 0.000 0.219 153 G C 1.254 176.258 174.900 0.173 0.000 1.127 153 G CA 1.160 46.436 45.100 0.295 0.000 0.766 153 G HN 0.272 nan 8.290 nan 0.000 0.552 154 D N 0.365 120.846 120.400 0.136 0.000 2.084 154 D HA -0.083 4.561 4.640 0.007 0.000 0.196 154 D C 2.830 179.192 176.300 0.103 0.000 0.985 154 D CA 0.831 54.884 54.000 0.089 0.000 0.826 154 D CB -0.541 40.285 40.800 0.045 0.000 0.978 154 D HN 0.178 nan 8.370 nan 0.000 0.456 155 V N 1.286 121.274 119.914 0.122 0.000 2.392 155 V HA -0.214 3.911 4.120 0.007 0.000 0.249 155 V C 2.464 178.633 176.094 0.125 0.000 1.059 155 V CA 1.032 63.407 62.300 0.125 0.000 1.051 155 V CB -0.527 31.395 31.823 0.165 0.000 0.658 155 V HN 0.132 nan 8.190 nan 0.000 0.455 156 L N 1.413 122.731 121.223 0.157 0.000 1.989 156 L HA -0.139 4.205 4.340 0.007 0.000 0.211 156 L C 2.574 179.480 176.870 0.060 0.000 1.071 156 L CA 2.632 57.513 54.840 0.070 0.000 0.749 156 L CB -0.762 41.295 42.059 -0.003 0.000 0.890 156 L HN 0.330 nan 8.230 nan 0.000 0.431 157 V N -2.557 117.444 119.914 0.145 0.000 2.594 157 V HA -0.195 3.929 4.120 0.007 0.000 0.253 157 V C 2.636 178.889 176.094 0.265 0.000 1.069 157 V CA 1.602 64.085 62.300 0.304 0.000 1.082 157 V CB -1.002 30.958 31.823 0.229 0.000 0.680 157 V HN 0.474 nan 8.190 nan 0.000 0.469 158 R N 0.827 121.411 120.500 0.140 0.000 2.070 158 R HA -0.108 4.236 4.340 0.007 0.000 0.232 158 R C 2.427 178.760 176.300 0.055 0.000 1.138 158 R CA 1.961 58.121 56.100 0.100 0.000 0.936 158 R CB -0.545 29.798 30.300 0.071 0.000 0.839 158 R HN 0.609 nan 8.270 nan 0.000 0.429 159 N N 0.889 119.597 118.700 0.013 0.000 2.104 159 N HA -0.169 4.575 4.740 0.007 0.000 0.190 159 N C 1.792 177.227 175.510 -0.124 0.000 1.024 159 N CA 1.108 54.131 53.050 -0.044 0.000 0.853 159 N CB -0.319 38.137 38.487 -0.052 0.000 1.008 159 N HN 0.079 nan 8.380 nan 0.000 0.424 160 L N 1.049 122.157 121.223 -0.192 0.000 2.191 160 L HA -0.025 4.319 4.340 0.007 0.000 0.212 160 L C 2.384 178.953 176.870 -0.502 0.000 1.103 160 L CA 1.131 55.692 54.840 -0.465 0.000 0.769 160 L CB -0.524 41.103 42.059 -0.719 0.000 0.908 160 L HN 0.114 nan 8.230 nan 0.000 0.438 161 R N -0.771 119.664 120.500 -0.108 0.000 2.090 161 R HA -0.047 4.297 4.340 0.007 0.000 0.228 161 R C 2.401 178.703 176.300 0.003 0.000 1.110 161 R CA 0.753 56.919 56.100 0.108 0.000 0.973 161 R CB 0.052 30.519 30.300 0.280 0.000 0.869 161 R HN 0.284 nan 8.270 nan 0.000 0.440 162 R N 0.183 120.664 120.500 -0.031 0.000 2.073 162 R HA -0.094 4.250 4.340 0.007 0.000 0.234 162 R C 1.942 178.199 176.300 -0.073 0.000 1.134 162 R CA 1.251 57.330 56.100 -0.036 0.000 0.952 162 R CB -0.153 30.127 30.300 -0.034 0.000 0.850 162 R HN 0.176 nan 8.270 nan 0.000 0.433 163 E N 0.583 120.705 120.200 -0.129 0.000 2.265 163 E HA -0.129 4.225 4.350 0.007 0.000 0.196 163 E C 1.832 178.331 176.600 -0.169 0.000 0.996 163 E CA 1.151 57.456 56.400 -0.160 0.000 0.832 163 E CB -0.055 29.511 29.700 -0.223 0.000 0.756 163 E HN 0.373 nan 8.360 nan 0.000 0.491 164 A N 1.503 124.220 122.820 -0.172 0.000 1.898 164 A HA -0.118 4.206 4.320 0.007 0.000 0.214 164 A C 2.003 179.561 177.584 -0.043 0.000 1.183 164 A CA 0.831 52.796 52.037 -0.119 0.000 0.622 164 A CB -0.076 18.894 19.000 -0.049 0.000 0.824 164 A HN 0.018 nan 8.150 nan 0.000 0.444 165 E N 0.331 120.519 120.200 -0.020 0.000 2.072 165 E HA -0.150 4.205 4.350 0.007 0.000 0.191 165 E C 2.304 178.892 176.600 -0.022 0.000 0.985 165 E CA 1.929 58.325 56.400 -0.006 0.000 0.801 165 E CB -1.132 28.571 29.700 0.004 0.000 0.750 165 E HN 0.804 nan 8.360 nan 0.000 0.452 166 T N -2.264 112.268 114.554 -0.037 0.000 2.701 166 T HA 0.027 4.381 4.350 0.007 0.000 0.263 166 T C 1.791 176.465 174.700 -0.044 0.000 1.040 166 T CA 1.865 63.942 62.100 -0.039 0.000 1.147 166 T CB -0.367 68.473 68.868 -0.046 0.000 0.865 166 T HN 0.332 nan 8.240 nan 0.000 0.426 167 G N 1.882 110.645 108.800 -0.063 0.000 2.179 167 G HA2 -0.211 3.753 3.960 0.007 0.000 0.220 167 G HA3 -0.211 3.753 3.960 0.007 0.000 0.220 167 G C 0.020 174.877 174.900 -0.072 0.000 0.990 167 G CA 0.035 45.096 45.100 -0.065 0.000 0.646 167 G HN 0.935 nan 8.290 nan 0.000 0.517 168 K N 1.677 122.034 120.400 -0.072 0.000 2.326 168 K HA 0.484 4.808 4.320 0.007 0.000 0.275 168 K C -2.268 174.280 176.600 -0.087 0.000 1.018 168 K CA -1.327 54.920 56.287 -0.067 0.000 0.962 168 K CB 0.837 33.303 32.500 -0.057 0.000 0.953 168 K HN 0.182 nan 8.250 nan 0.000 0.475 169 P HA -0.061 nan 4.420 nan 0.000 0.264 169 P C -0.510 176.735 177.300 -0.091 0.000 1.183 169 P CA -0.150 62.902 63.100 -0.081 0.000 0.763 169 P CB 0.590 32.258 31.700 -0.054 0.000 0.807 170 V N 3.461 123.306 119.914 -0.115 0.000 2.435 170 V HA 0.302 4.426 4.120 0.007 0.000 0.290 170 V C 0.986 177.046 176.094 -0.058 0.000 1.030 170 V CA -0.366 61.866 62.300 -0.113 0.000 0.881 170 V CB 1.418 33.127 31.823 -0.189 0.000 0.983 170 V HN 0.713 nan 8.190 nan 0.000 0.445 171 T N 3.263 117.793 114.554 -0.039 0.000 2.891 171 T HA 0.424 4.778 4.350 0.007 0.000 0.315 171 T C 1.157 175.869 174.700 0.021 0.000 1.054 171 T CA -0.470 61.622 62.100 -0.013 0.000 0.958 171 T CB 0.092 68.949 68.868 -0.018 0.000 1.008 171 T HN 0.393 nan 8.240 nan 0.000 0.521 172 L N 1.219 122.491 121.223 0.080 0.000 2.054 172 L HA -0.228 4.116 4.340 0.007 0.000 0.220 172 L C 2.802 179.805 176.870 0.221 0.000 1.081 172 L CA 1.737 56.719 54.840 0.237 0.000 0.780 172 L CB -0.662 41.569 42.059 0.286 0.000 0.893 172 L HN 0.524 nan 8.230 nan 0.000 0.438 173 K N 0.276 120.724 120.400 0.079 0.000 2.173 173 K HA -0.214 4.110 4.320 0.007 0.000 0.207 173 K C 1.625 178.280 176.600 0.092 0.000 1.046 173 K CA 1.781 58.094 56.287 0.043 0.000 0.929 173 K CB -0.261 32.221 32.500 -0.030 0.000 0.720 173 K HN 0.406 nan 8.250 nan 0.000 0.453 174 D N -0.810 119.635 120.400 0.075 0.000 2.183 174 D HA -0.079 4.566 4.640 0.007 0.000 0.205 174 D C 1.854 178.191 176.300 0.061 0.000 0.962 174 D CA 1.447 55.494 54.000 0.078 0.000 0.849 174 D CB 0.123 40.947 40.800 0.040 0.000 0.978 174 D HN 0.227 nan 8.370 nan 0.000 0.488 175 V N -0.772 119.136 119.914 -0.011 0.000 2.283 175 V HA -0.136 3.988 4.120 0.007 0.000 0.243 175 V C 2.233 178.272 176.094 -0.092 0.000 1.039 175 V CA 1.139 63.362 62.300 -0.127 0.000 1.016 175 V CB -1.411 30.203 31.823 -0.350 0.000 0.650 175 V HN -0.048 nan 8.190 nan 0.000 0.449 176 F N 2.358 122.352 119.950 0.072 0.000 2.365 176 F HA 0.165 4.694 4.527 0.004 0.000 0.300 176 F C 2.570 178.464 175.800 0.156 0.000 1.090 176 F CA 1.348 59.409 58.000 0.101 0.000 1.408 176 F CB -0.789 38.220 39.000 0.016 0.000 1.060 176 F HN 0.292 nan 8.300 nan 0.000 0.534 177 G N -0.309 108.655 108.800 0.275 0.000 2.394 177 G HA2 -0.136 3.829 3.960 0.007 0.000 0.215 177 G HA3 -0.136 3.829 3.960 0.007 0.000 0.215 177 G C 1.897 177.028 174.900 0.384 0.000 1.165 177 G CA 0.694 45.973 45.100 0.298 0.000 0.784 177 G HN 0.398 nan 8.290 nan 0.000 0.535 178 A N 0.275 123.247 122.820 0.254 0.000 1.877 178 A HA -0.083 4.241 4.320 0.007 0.000 0.216 178 A C 2.215 179.892 177.584 0.155 0.000 1.186 178 A CA 1.805 53.944 52.037 0.169 0.000 0.620 178 A CB -0.809 18.258 19.000 0.113 0.000 0.822 178 A HN 0.533 nan 8.150 nan 0.000 0.443 179 Y N 1.253 121.596 120.300 0.072 0.000 2.145 179 Y HA -0.201 4.355 4.550 0.009 0.000 0.286 179 Y C 2.636 178.566 175.900 0.050 0.000 1.145 179 Y CA 1.933 60.070 58.100 0.061 0.000 1.148 179 Y CB -0.424 38.091 38.460 0.091 0.000 0.981 179 Y HN 0.283 nan 8.280 nan 0.000 0.507 180 S N 0.375 116.155 115.700 0.133 0.000 2.370 180 S HA -0.250 4.224 4.470 0.007 0.000 0.226 180 S C 1.932 176.536 174.600 0.007 0.000 1.033 180 S CA 1.693 59.919 58.200 0.045 0.000 1.011 180 S CB -0.502 62.800 63.200 0.170 0.000 0.852 180 S HN 0.586 nan 8.310 nan 0.000 0.457 181 M N 1.951 121.608 119.600 0.095 0.000 2.175 181 M HA -0.060 4.424 4.480 0.007 0.000 0.264 181 M C 1.126 177.333 176.300 -0.156 0.000 1.063 181 M CA 1.455 56.775 55.300 0.034 0.000 1.119 181 M CB -0.510 32.104 32.600 0.024 0.000 1.377 181 M HN -0.010 nan 8.290 nan 0.000 0.415 182 D N -0.636 119.580 120.400 -0.307 0.000 2.097 182 D HA -0.130 4.514 4.640 0.007 0.000 0.197 182 D C 2.146 177.996 176.300 -0.751 0.000 0.984 182 D CA 1.558 55.197 54.000 -0.603 0.000 0.826 182 D CB -0.473 39.802 40.800 -0.875 0.000 0.973 182 D HN 0.246 nan 8.370 nan 0.000 0.460 183 V N 1.035 120.520 119.914 -0.714 0.000 2.255 183 V HA -0.242 3.882 4.120 0.007 0.000 0.247 183 V C 2.489 178.546 176.094 -0.061 0.000 1.051 183 V CA 1.209 63.274 62.300 -0.391 0.000 1.018 183 V CB -0.360 31.254 31.823 -0.348 0.000 0.641 183 V HN 0.120 nan 8.190 nan 0.000 0.445 184 I N 0.723 121.292 120.570 -0.002 0.000 2.179 184 I HA -0.238 3.936 4.170 0.007 0.000 0.242 184 I C 2.734 178.898 176.117 0.079 0.000 1.088 184 I CA 2.468 63.810 61.300 0.071 0.000 1.357 184 I CB -0.518 37.549 38.000 0.113 0.000 1.051 184 I HN 0.585 nan 8.210 nan 0.000 0.409 185 T N -2.240 112.362 114.554 0.080 0.000 2.821 185 T HA -0.132 4.222 4.350 0.007 0.000 0.267 185 T C 2.049 176.873 174.700 0.206 0.000 1.046 185 T CA 1.413 63.651 62.100 0.230 0.000 1.139 185 T CB -1.017 67.816 68.868 -0.058 0.000 0.871 185 T HN 0.479 nan 8.240 nan 0.000 0.454 186 S N 2.326 118.067 115.700 0.068 0.000 2.357 186 S HA -0.141 4.333 4.470 0.007 0.000 0.221 186 S C 2.393 177.073 174.600 0.132 0.000 1.031 186 S CA 1.479 59.759 58.200 0.133 0.000 0.982 186 S CB -1.560 61.772 63.200 0.219 0.000 0.853 186 S HN 0.785 nan 8.310 nan 0.000 0.458 187 T N -0.371 114.253 114.554 0.116 0.000 2.951 187 T HA 0.074 4.428 4.350 0.007 0.000 0.268 187 T C 1.890 176.586 174.700 -0.007 0.000 1.073 187 T CA 1.320 63.487 62.100 0.111 0.000 1.134 187 T CB -0.596 68.397 68.868 0.208 0.000 0.884 187 T HN 0.395 nan 8.240 nan 0.000 0.479 188 S N 0.801 116.427 115.700 -0.125 0.000 2.404 188 S HA 0.287 4.761 4.470 0.007 0.000 0.223 188 S C 1.035 175.313 174.600 -0.537 0.000 1.040 188 S CA 0.334 58.280 58.200 -0.424 0.000 0.957 188 S CB -0.206 62.502 63.200 -0.820 0.000 0.826 188 S HN 0.616 nan 8.310 nan 0.000 0.491 189 F N 0.497 120.511 119.950 0.107 0.000 2.706 189 F HA 0.420 4.951 4.527 0.007 0.000 0.313 189 F C 1.640 177.468 175.800 0.047 0.000 1.096 189 F CA -0.033 58.012 58.000 0.074 0.000 1.219 189 F CB -0.011 39.031 39.000 0.070 0.000 1.051 189 F HN 0.266 nan 8.300 nan 0.000 0.568 190 G N 1.417 110.321 108.800 0.172 0.000 2.179 190 G HA2 -0.255 3.710 3.960 0.007 0.000 0.257 190 G HA3 -0.255 3.710 3.960 0.007 0.000 0.257 190 G C -0.176 174.806 174.900 0.137 0.000 1.010 190 G CA 0.322 45.501 45.100 0.132 0.000 0.736 190 G HN 0.215 nan 8.290 nan 0.000 0.513 191 V N 0.107 120.118 119.914 0.161 0.000 2.513 191 V HA 0.585 4.709 4.120 0.007 0.000 0.299 191 V C 0.118 176.260 176.094 0.079 0.000 1.035 191 V CA -0.831 61.531 62.300 0.104 0.000 0.889 191 V CB 1.961 33.827 31.823 0.073 0.000 0.988 191 V HN 0.368 nan 8.190 nan 0.000 0.440 192 N N 3.673 122.421 118.700 0.080 0.000 2.546 192 N HA 0.322 5.066 4.740 0.007 0.000 0.238 192 N C 0.627 176.159 175.510 0.036 0.000 0.984 192 N CA -0.583 52.530 53.050 0.106 0.000 0.935 192 N CB 0.752 39.349 38.487 0.183 0.000 1.122 192 N HN 0.716 nan 8.380 nan 0.000 0.510 193 I N -0.832 119.699 120.570 -0.065 0.000 3.564 193 I HA 0.222 4.396 4.170 0.007 0.000 0.294 193 I C 0.178 176.297 176.117 0.002 0.000 1.289 193 I CA -0.023 61.226 61.300 -0.084 0.000 1.325 193 I CB -0.535 37.261 38.000 -0.340 0.000 1.039 193 I HN 0.398 nan 8.210 nan 0.000 0.474 194 D N 1.910 122.341 120.400 0.051 0.000 2.720 194 D HA -0.275 4.369 4.640 0.007 0.000 0.229 194 D C 1.355 177.698 176.300 0.072 0.000 1.198 194 D CA 0.901 54.964 54.000 0.106 0.000 0.639 194 D CB -0.521 40.343 40.800 0.107 0.000 1.003 194 D HN 0.500 nan 8.370 nan 0.000 0.411 195 S N -0.174 115.544 115.700 0.031 0.000 2.423 195 S HA -0.117 4.357 4.470 0.007 0.000 0.231 195 S C 1.656 176.292 174.600 0.061 0.000 1.014 195 S CA 0.661 58.885 58.200 0.039 0.000 0.965 195 S CB -0.119 63.085 63.200 0.007 0.000 0.785 195 S HN 0.433 nan 8.310 nan 0.000 0.495 196 L N 1.865 123.137 121.223 0.081 0.000 2.450 196 L HA 0.139 4.483 4.340 0.007 0.000 0.224 196 L C 1.110 178.030 176.870 0.085 0.000 1.149 196 L CA 1.505 56.407 54.840 0.104 0.000 0.816 196 L CB -0.862 41.300 42.059 0.172 0.000 0.932 196 L HN 0.325 nan 8.230 nan 0.000 0.449 197 N N -1.878 116.869 118.700 0.078 0.000 2.181 197 N HA 0.100 4.844 4.740 0.007 0.000 0.207 197 N C -0.411 175.129 175.510 0.050 0.000 1.182 197 N CA -0.036 53.051 53.050 0.061 0.000 0.893 197 N CB 0.348 38.873 38.487 0.064 0.000 1.032 197 N HN 0.184 nan 8.380 nan 0.000 0.513 198 N N 0.525 119.257 118.700 0.054 0.000 2.707 198 N HA 0.236 4.981 4.740 0.007 0.000 0.235 198 N C -2.207 173.328 175.510 0.042 0.000 1.028 198 N CA -1.481 51.598 53.050 0.049 0.000 0.906 198 N CB 1.694 40.218 38.487 0.061 0.000 1.131 198 N HN -0.046 nan 8.380 nan 0.000 0.509 199 P HA -0.138 nan 4.420 nan 0.000 0.226 199 P C -0.131 177.181 177.300 0.020 0.000 1.146 199 P CA 1.264 64.378 63.100 0.024 0.000 0.773 199 P CB 0.283 31.992 31.700 0.015 0.000 0.772 200 Q N -1.294 118.518 119.800 0.021 0.000 2.129 200 Q HA 0.091 4.435 4.340 0.007 0.000 0.274 200 Q C -0.238 175.770 176.000 0.014 0.000 0.854 200 Q CA -0.333 55.476 55.803 0.010 0.000 1.123 200 Q CB 0.501 29.243 28.738 0.007 0.000 1.226 200 Q HN 0.231 nan 8.270 nan 0.000 0.454 201 D N 2.148 122.569 120.400 0.034 0.000 2.443 201 D HA -0.010 4.634 4.640 0.007 0.000 0.239 201 D C -1.364 174.949 176.300 0.022 0.000 1.136 201 D CA -1.182 52.860 54.000 0.070 0.000 0.879 201 D CB 1.382 42.251 40.800 0.114 0.000 1.195 201 D HN 0.071 nan 8.370 nan 0.000 0.443 202 P HA -0.087 nan 4.420 nan 0.000 0.229 202 P C 1.431 178.454 177.300 -0.463 0.000 1.160 202 P CA 0.627 63.589 63.100 -0.230 0.000 0.777 202 P CB 0.076 31.722 31.700 -0.090 0.000 0.814 203 F N 0.292 120.192 119.950 -0.083 0.000 2.128 203 F HA -0.130 4.401 4.527 0.007 0.000 0.295 203 F C 2.583 178.245 175.800 -0.231 0.000 1.100 203 F CA 1.243 59.225 58.000 -0.029 0.000 1.260 203 F CB -1.145 37.895 39.000 0.068 0.000 1.009 203 F HN -0.306 nan 8.300 nan 0.000 0.476 204 V N -0.292 119.573 119.914 -0.082 0.000 2.358 204 V HA -0.225 3.899 4.120 0.007 0.000 0.246 204 V C 2.334 178.268 176.094 -0.266 0.000 1.047 204 V CA 1.660 63.752 62.300 -0.348 0.000 1.035 204 V CB -0.492 31.195 31.823 -0.227 0.000 0.658 204 V HN 0.223 nan 8.190 nan 0.000 0.452 205 E N 0.505 120.585 120.200 -0.200 0.000 2.038 205 E HA -0.200 4.154 4.350 0.007 0.000 0.195 205 E C 2.150 178.628 176.600 -0.203 0.000 1.000 205 E CA 1.377 57.669 56.400 -0.180 0.000 0.803 205 E CB -0.603 28.979 29.700 -0.196 0.000 0.750 205 E HN 0.596 nan 8.360 nan 0.000 0.448 206 N N 0.047 118.530 118.700 -0.361 0.000 2.106 206 N HA -0.090 4.655 4.740 0.007 0.000 0.188 206 N C 1.871 177.332 175.510 -0.081 0.000 1.029 206 N CA 1.608 54.473 53.050 -0.308 0.000 0.848 206 N CB -0.313 37.790 38.487 -0.640 0.000 1.007 206 N HN 0.161 nan 8.380 nan 0.000 0.423 207 T N 2.133 116.649 114.554 -0.063 0.000 2.746 207 T HA -0.139 4.215 4.350 0.007 0.000 0.267 207 T C 1.682 176.530 174.700 0.246 0.000 1.039 207 T CA 1.358 63.525 62.100 0.111 0.000 1.142 207 T CB -0.113 68.765 68.868 0.017 0.000 0.866 207 T HN 0.510 nan 8.240 nan 0.000 0.444 208 K N 1.185 121.680 120.400 0.158 0.000 2.555 208 K HA 0.108 4.432 4.320 0.007 0.000 0.193 208 K C 1.668 178.396 176.600 0.214 0.000 1.032 208 K CA 0.771 57.229 56.287 0.286 0.000 1.004 208 K CB 0.034 32.690 32.500 0.260 0.000 0.804 208 K HN 0.201 nan 8.250 nan 0.000 0.496 209 K N 0.148 120.644 120.400 0.160 0.000 2.354 209 K HA 0.100 4.424 4.320 0.007 0.000 0.194 209 K C 1.426 178.135 176.600 0.181 0.000 1.045 209 K CA -0.193 56.174 56.287 0.133 0.000 1.026 209 K CB 0.093 32.634 32.500 0.068 0.000 0.866 209 K HN -0.043 nan 8.250 nan 0.000 0.530 210 L N 1.204 122.564 121.223 0.228 0.000 2.064 210 L HA -0.121 4.223 4.340 0.007 0.000 0.216 210 L C 0.531 177.592 176.870 0.319 0.000 1.077 210 L CA 1.910 56.904 54.840 0.256 0.000 0.766 210 L CB -0.034 42.161 42.059 0.226 0.000 0.890 210 L HN 0.147 nan 8.230 nan 0.000 0.435 211 L N 0.490 121.857 121.223 0.241 0.000 2.595 211 L HA 0.266 4.610 4.340 0.007 0.000 0.259 211 L C -0.705 176.218 176.870 0.088 0.000 1.033 211 L CA -0.453 54.502 54.840 0.192 0.000 0.901 211 L CB 0.648 42.787 42.059 0.133 0.000 1.151 211 L HN 0.033 nan 8.230 nan 0.000 0.453 212 R N 3.729 124.258 120.500 0.049 0.000 4.071 212 R HA 0.162 4.506 4.340 0.007 0.000 0.220 212 R C -0.470 175.567 176.300 -0.438 0.000 1.614 212 R CA -0.336 55.735 56.100 -0.049 0.000 1.505 212 R CB -0.397 29.935 30.300 0.053 0.000 1.384 212 R HN 0.348 nan 8.270 nan 0.000 0.758 213 F N 2.196 121.702 119.950 -0.739 0.000 2.487 213 F HA 0.005 4.537 4.527 0.007 0.000 0.364 213 F C 0.250 175.628 175.800 -0.703 0.000 1.126 213 F CA 0.337 57.583 58.000 -1.257 0.000 1.135 213 F CB 0.265 38.783 39.000 -0.804 0.000 1.127 213 F HN 0.170 nan 8.300 nan 0.000 0.559 214 D N 5.321 125.332 120.400 -0.648 0.000 2.863 214 D HA 0.120 4.764 4.640 0.007 0.000 0.245 214 D C 0.209 176.428 176.300 -0.134 0.000 1.211 214 D CA -0.473 53.421 54.000 -0.176 0.000 0.888 214 D CB 0.995 41.783 40.800 -0.021 0.000 1.483 214 D HN 0.395 nan 8.370 nan 0.000 0.533 215 F N 1.885 121.935 119.950 0.167 0.000 2.502 215 F HA -0.034 4.497 4.527 0.006 0.000 0.298 215 F C 2.020 177.906 175.800 0.142 0.000 1.111 215 F CA 0.147 58.258 58.000 0.185 0.000 1.445 215 F CB 0.319 39.472 39.000 0.255 0.000 1.081 215 F HN 0.325 nan 8.300 nan 0.000 0.558 216 L N -0.593 120.799 121.223 0.281 0.000 2.418 216 L HA -0.020 4.324 4.340 0.007 0.000 0.218 216 L C 0.595 177.564 176.870 0.166 0.000 1.125 216 L CA 0.921 55.888 54.840 0.213 0.000 0.835 216 L CB -0.648 41.527 42.059 0.193 0.000 0.953 216 L HN -0.108 nan 8.230 nan 0.000 0.454 217 D N -0.368 120.134 120.400 0.170 0.000 2.325 217 D HA 0.086 4.730 4.640 0.007 0.000 0.251 217 D C -1.699 174.701 176.300 0.167 0.000 1.196 217 D CA -2.040 52.069 54.000 0.181 0.000 0.866 217 D CB 1.802 42.772 40.800 0.284 0.000 1.101 217 D HN -0.038 nan 8.370 nan 0.000 0.476 218 P HA -0.153 nan 4.420 nan 0.000 0.217 218 P C 1.341 178.676 177.300 0.058 0.000 1.151 218 P CA 0.835 63.992 63.100 0.095 0.000 0.849 218 P CB -0.026 31.722 31.700 0.080 0.000 0.787 219 F N -0.858 119.026 119.950 -0.110 0.000 2.075 219 F HA -0.208 4.323 4.527 0.007 0.000 0.297 219 F C 1.928 177.504 175.800 -0.373 0.000 1.113 219 F CA 1.613 59.445 58.000 -0.280 0.000 1.218 219 F CB -0.700 38.034 39.000 -0.443 0.000 0.984 219 F HN -0.223 nan 8.300 nan 0.000 0.472 220 F N -0.233 119.576 119.950 -0.235 0.000 2.234 220 F HA -0.115 4.417 4.527 0.008 0.000 0.299 220 F C 2.063 177.645 175.800 -0.364 0.000 1.087 220 F CA 0.950 58.617 58.000 -0.556 0.000 1.340 220 F CB -0.952 37.514 39.000 -0.890 0.000 1.031 220 F HN 0.073 nan 8.300 nan 0.000 0.500 221 L N -0.428 120.815 121.223 0.033 0.000 2.027 221 L HA -0.159 4.186 4.340 0.007 0.000 0.206 221 L C 2.338 179.249 176.870 0.068 0.000 1.074 221 L CA 1.800 56.746 54.840 0.176 0.000 0.745 221 L CB -1.205 40.973 42.059 0.198 0.000 0.898 221 L HN -0.040 nan 8.230 nan 0.000 0.433 222 S N 0.270 115.971 115.700 0.001 0.000 2.356 222 S HA -0.156 4.318 4.470 0.007 0.000 0.223 222 S C 1.967 176.559 174.600 -0.013 0.000 1.032 222 S CA 1.757 59.997 58.200 0.067 0.000 1.005 222 S CB -0.657 62.549 63.200 0.010 0.000 0.867 222 S HN 0.719 nan 8.310 nan 0.000 0.449 223 I N -0.126 120.291 120.570 -0.256 0.000 2.676 223 I HA -0.054 4.120 4.170 0.007 0.000 0.259 223 I C 1.843 177.920 176.117 -0.068 0.000 1.194 223 I CA 1.164 62.312 61.300 -0.253 0.000 1.473 223 I CB -0.861 36.838 38.000 -0.502 0.000 1.096 223 I HN 0.081 nan 8.210 nan 0.000 0.443 224 T N 1.205 115.769 114.554 0.016 0.000 2.851 224 T HA 0.024 4.378 4.350 0.007 0.000 0.262 224 T C 2.033 176.758 174.700 0.042 0.000 1.043 224 T CA 1.402 63.596 62.100 0.156 0.000 1.140 224 T CB -0.048 69.057 68.868 0.396 0.000 0.872 224 T HN 0.233 nan 8.240 nan 0.000 0.446 225 V N 0.222 120.066 119.914 -0.117 0.000 2.488 225 V HA 0.112 4.236 4.120 0.007 0.000 0.246 225 V C 0.421 176.165 176.094 -0.584 0.000 1.046 225 V CA 1.080 63.115 62.300 -0.442 0.000 1.053 225 V CB -0.451 30.902 31.823 -0.782 0.000 0.679 225 V HN 0.422 nan 8.190 nan 0.000 0.458 226 F N -0.106 119.880 119.950 0.061 0.000 2.451 226 F HA 0.418 4.949 4.527 0.007 0.000 0.367 226 F C -1.902 173.871 175.800 -0.045 0.000 1.100 226 F CA -1.981 56.070 58.000 0.085 0.000 1.171 226 F CB 0.838 39.892 39.000 0.091 0.000 1.405 226 F HN 0.017 nan 8.300 nan 0.000 0.482 227 P HA -0.200 nan 4.420 nan 0.000 0.222 227 P C 1.710 179.029 177.300 0.032 0.000 1.147 227 P CA 1.061 64.197 63.100 0.059 0.000 0.790 227 P CB -0.162 31.593 31.700 0.092 0.000 0.780 228 F N -1.685 118.310 119.950 0.077 0.000 2.494 228 F HA -0.062 4.469 4.527 0.007 0.000 0.298 228 F C 1.403 177.215 175.800 0.020 0.000 1.106 228 F CA 0.788 58.814 58.000 0.044 0.000 1.452 228 F CB -1.183 37.846 39.000 0.048 0.000 1.085 228 F HN -0.220 nan 8.300 nan 0.000 0.569 229 L N 0.908 121.613 121.223 -0.864 0.000 2.217 229 L HA -0.025 4.319 4.340 0.007 0.000 0.211 229 L C 2.281 178.965 176.870 -0.310 0.000 1.107 229 L CA 0.924 55.332 54.840 -0.721 0.000 0.783 229 L CB -0.996 40.690 42.059 -0.622 0.000 0.919 229 L HN 0.276 nan 8.230 nan 0.000 0.442 230 I N 0.264 120.707 120.570 -0.212 0.000 2.118 230 I HA -0.291 3.884 4.170 0.007 0.000 0.241 230 I C -0.259 175.814 176.117 -0.075 0.000 1.070 230 I CA 1.575 62.799 61.300 -0.128 0.000 1.327 230 I CB -1.600 36.343 38.000 -0.095 0.000 1.034 230 I HN 0.208 nan 8.210 nan 0.000 0.405 231 P HA -0.153 nan 4.420 nan 0.000 0.216 231 P C 1.814 179.110 177.300 -0.008 0.000 1.150 231 P CA 1.568 64.664 63.100 -0.006 0.000 0.837 231 P CB -0.025 31.692 31.700 0.028 0.000 0.786 232 I N -1.450 119.106 120.570 -0.024 0.000 2.163 232 I HA -0.216 3.959 4.170 0.007 0.000 0.240 232 I C 2.300 178.403 176.117 -0.023 0.000 1.081 232 I CA 1.339 62.628 61.300 -0.018 0.000 1.353 232 I CB -0.762 37.216 38.000 -0.037 0.000 1.054 232 I HN -0.120 nan 8.210 nan 0.000 0.407 233 L N 0.315 121.512 121.223 -0.044 0.000 2.079 233 L HA -0.229 4.116 4.340 0.007 0.000 0.210 233 L C 2.541 179.412 176.870 0.000 0.000 1.081 233 L CA 1.229 56.059 54.840 -0.017 0.000 0.752 233 L CB -0.514 41.538 42.059 -0.011 0.000 0.896 233 L HN 0.230 nan 8.230 nan 0.000 0.433 234 E N -0.087 120.110 120.200 -0.006 0.000 2.110 234 E HA -0.163 4.191 4.350 0.007 0.000 0.193 234 E C 2.127 178.738 176.600 0.018 0.000 0.988 234 E CA 0.973 57.378 56.400 0.009 0.000 0.804 234 E CB -0.050 29.651 29.700 0.003 0.000 0.745 234 E HN 0.198 nan 8.360 nan 0.000 0.458 235 V N 0.478 120.399 119.914 0.013 0.000 2.427 235 V HA -0.190 3.935 4.120 0.007 0.000 0.248 235 V C 1.994 178.098 176.094 0.015 0.000 1.051 235 V CA 1.327 63.637 62.300 0.016 0.000 1.048 235 V CB -0.374 31.457 31.823 0.014 0.000 0.666 235 V HN 0.321 nan 8.190 nan 0.000 0.456 236 L N -0.097 121.132 121.223 0.011 0.000 2.599 236 L HA 0.170 4.514 4.340 0.007 0.000 0.230 236 L C 1.033 177.911 176.870 0.015 0.000 1.141 236 L CA 0.255 55.101 54.840 0.010 0.000 0.877 236 L CB -0.631 41.430 42.059 0.004 0.000 1.009 236 L HN 0.436 nan 8.230 nan 0.000 0.447 237 N N 0.897 119.611 118.700 0.024 0.000 2.747 237 N HA -0.168 4.576 4.740 0.007 0.000 0.249 237 N C -0.189 175.340 175.510 0.032 0.000 1.107 237 N CA 0.536 53.609 53.050 0.038 0.000 0.707 237 N CB -0.478 38.033 38.487 0.040 0.000 1.054 237 N HN 0.137 nan 8.380 nan 0.000 0.555 238 I N 0.466 121.049 120.570 0.020 0.000 2.428 238 I HA 0.220 4.394 4.170 0.007 0.000 0.289 238 I C 1.070 177.199 176.117 0.020 0.000 1.019 238 I CA -0.326 60.975 61.300 0.002 0.000 1.351 238 I CB 1.302 39.312 38.000 0.016 0.000 1.412 238 I HN 0.138 nan 8.210 nan 0.000 0.513 239 C N 5.745 125.039 119.300 -0.010 0.000 2.802 239 C HA 0.442 4.907 4.460 0.007 0.000 0.307 239 C C 1.697 176.644 174.990 -0.072 0.000 1.222 239 C CA -0.541 58.483 59.018 0.011 0.000 1.580 239 C CB 1.447 29.248 27.740 0.102 0.000 2.119 239 C HN 0.716 nan 8.230 nan 0.000 0.479 240 V N 0.918 120.757 119.914 -0.125 0.000 2.626 240 V HA 0.114 4.238 4.120 0.007 0.000 0.252 240 V C 0.407 176.400 176.094 -0.168 0.000 1.067 240 V CA 1.233 63.456 62.300 -0.129 0.000 1.081 240 V CB -1.069 30.700 31.823 -0.091 0.000 0.686 240 V HN 0.634 nan 8.190 nan 0.000 0.468 241 F N 1.610 121.642 119.950 0.137 0.000 2.410 241 F HA 0.601 5.132 4.527 0.007 0.000 0.349 241 F C -2.158 173.677 175.800 0.059 0.000 1.117 241 F CA -2.934 55.130 58.000 0.107 0.000 1.104 241 F CB 0.262 39.309 39.000 0.079 0.000 1.122 241 F HN -0.093 nan 8.300 nan 0.000 0.483 242 P HA -0.014 nan 4.420 nan 0.000 0.260 242 P C 0.795 178.174 177.300 0.131 0.000 1.185 242 P CA 0.161 63.324 63.100 0.105 0.000 0.763 242 P CB 0.516 32.269 31.700 0.087 0.000 0.776 243 R N 3.896 124.454 120.500 0.097 0.000 2.139 243 R HA -0.235 4.109 4.340 0.007 0.000 0.243 243 R C 1.579 177.939 176.300 0.100 0.000 1.145 243 R CA 1.478 57.645 56.100 0.111 0.000 0.976 243 R CB -0.076 30.266 30.300 0.070 0.000 0.866 243 R HN 0.457 nan 8.270 nan 0.000 0.449 244 E N -0.112 120.131 120.200 0.072 0.000 2.077 244 E HA -0.146 4.209 4.350 0.007 0.000 0.193 244 E C 2.022 178.676 176.600 0.091 0.000 0.989 244 E CA 1.446 57.884 56.400 0.063 0.000 0.800 244 E CB -0.044 29.676 29.700 0.033 0.000 0.746 244 E HN 0.224 nan 8.360 nan 0.000 0.452 245 V N 1.344 121.316 119.914 0.096 0.000 2.270 245 V HA -0.243 3.881 4.120 0.007 0.000 0.245 245 V C 2.714 178.914 176.094 0.177 0.000 1.043 245 V CA 2.276 64.642 62.300 0.111 0.000 1.014 245 V CB -1.214 30.676 31.823 0.112 0.000 0.645 245 V HN 0.426 nan 8.190 nan 0.000 0.447 246 T N -1.765 112.904 114.554 0.192 0.000 2.929 246 T HA -0.169 4.185 4.350 0.007 0.000 0.271 246 T C 1.680 176.484 174.700 0.173 0.000 1.085 246 T CA 1.580 63.821 62.100 0.235 0.000 1.125 246 T CB -0.462 68.624 68.868 0.364 0.000 0.874 246 T HN 0.374 nan 8.240 nan 0.000 0.494 247 N N 0.772 119.551 118.700 0.132 0.000 2.135 247 N HA 0.084 4.828 4.740 0.007 0.000 0.186 247 N C 1.286 176.823 175.510 0.044 0.000 1.027 247 N CA 0.865 53.951 53.050 0.060 0.000 0.849 247 N CB -0.666 37.853 38.487 0.054 0.000 1.002 247 N HN 0.507 nan 8.380 nan 0.000 0.425 248 F N 1.651 121.566 119.950 -0.058 0.000 2.069 248 F HA -0.097 4.434 4.527 0.007 0.000 0.298 248 F C 1.965 177.673 175.800 -0.153 0.000 1.113 248 F CA 1.301 59.230 58.000 -0.118 0.000 1.214 248 F CB -0.524 38.389 39.000 -0.144 0.000 0.978 248 F HN -0.043 nan 8.300 nan 0.000 0.474 249 L N 0.100 121.378 121.223 0.092 0.000 2.042 249 L HA -0.240 4.104 4.340 0.007 0.000 0.210 249 L C 2.762 179.558 176.870 -0.123 0.000 1.076 249 L CA 1.785 56.606 54.840 -0.031 0.000 0.749 249 L CB -0.764 41.397 42.059 0.169 0.000 0.893 249 L HN 0.149 nan 8.230 nan 0.000 0.432 250 R N 0.519 120.982 120.500 -0.061 0.000 2.091 250 R HA -0.201 4.143 4.340 0.007 0.000 0.238 250 R C 2.282 178.486 176.300 -0.160 0.000 1.136 250 R CA 1.691 57.730 56.100 -0.100 0.000 0.959 250 R CB -0.005 30.218 30.300 -0.128 0.000 0.856 250 R HN 0.298 nan 8.270 nan 0.000 0.437 251 K N -0.732 119.540 120.400 -0.213 0.000 2.228 251 K HA 0.024 4.348 4.320 0.007 0.000 0.202 251 K C 2.110 178.543 176.600 -0.279 0.000 1.051 251 K CA 1.215 57.366 56.287 -0.226 0.000 0.960 251 K CB 0.168 32.535 32.500 -0.222 0.000 0.743 251 K HN 0.070 nan 8.250 nan 0.000 0.458 252 S N 0.793 116.239 115.700 -0.423 0.000 2.368 252 S HA -0.088 4.386 4.470 0.007 0.000 0.224 252 S C 2.045 176.513 174.600 -0.220 0.000 1.029 252 S CA 0.949 58.914 58.200 -0.391 0.000 0.988 252 S CB -0.073 62.749 63.200 -0.630 0.000 0.838 252 S HN 0.026 nan 8.310 nan 0.000 0.462 253 V N 2.022 121.812 119.914 -0.208 0.000 2.515 253 V HA -0.135 3.990 4.120 0.007 0.000 0.250 253 V C 2.310 178.335 176.094 -0.114 0.000 1.058 253 V CA 1.632 63.825 62.300 -0.179 0.000 1.064 253 V CB -0.513 31.255 31.823 -0.090 0.000 0.675 253 V HN 0.435 nan 8.190 nan 0.000 0.461 254 K N 0.256 120.589 120.400 -0.111 0.000 2.103 254 K HA -0.166 4.158 4.320 0.007 0.000 0.204 254 K C 2.364 178.920 176.600 -0.073 0.000 1.052 254 K CA 1.248 57.484 56.287 -0.084 0.000 0.945 254 K CB -0.101 32.345 32.500 -0.091 0.000 0.722 254 K HN 0.265 nan 8.250 nan 0.000 0.443 255 R N 0.145 120.591 120.500 -0.091 0.000 2.073 255 R HA -0.069 4.275 4.340 0.007 0.000 0.234 255 R C 2.327 178.601 176.300 -0.043 0.000 1.134 255 R CA 2.154 58.215 56.100 -0.066 0.000 0.952 255 R CB -0.114 30.140 30.300 -0.077 0.000 0.850 255 R HN 0.259 nan 8.270 nan 0.000 0.433 256 M N -0.096 119.471 119.600 -0.055 0.000 2.099 256 M HA -0.155 4.329 4.480 0.007 0.000 0.262 256 M C 2.355 178.664 176.300 0.014 0.000 1.067 256 M CA 1.549 56.837 55.300 -0.019 0.000 1.124 256 M CB -0.250 32.308 32.600 -0.070 0.000 1.353 256 M HN 0.030 nan 8.290 nan 0.000 0.410 257 K N 0.565 120.966 120.400 0.001 0.000 2.147 257 K HA -0.220 4.104 4.320 0.007 0.000 0.205 257 K C 1.736 178.333 176.600 -0.005 0.000 1.049 257 K CA 1.583 57.874 56.287 0.008 0.000 0.936 257 K CB 0.094 32.588 32.500 -0.010 0.000 0.722 257 K HN 0.134 nan 8.250 nan 0.000 0.446 258 E N 0.357 120.548 120.200 -0.015 0.000 2.017 258 E HA -0.137 4.217 4.350 0.007 0.000 0.193 258 E C 1.910 178.506 176.600 -0.006 0.000 0.997 258 E CA 1.908 58.298 56.400 -0.016 0.000 0.804 258 E CB -0.151 29.536 29.700 -0.023 0.000 0.757 258 E HN 0.198 nan 8.360 nan 0.000 0.448 259 S N 0.303 116.004 115.700 0.001 0.000 2.378 259 S HA -0.228 4.246 4.470 0.007 0.000 0.229 259 S C 1.870 176.477 174.600 0.012 0.000 1.052 259 S CA 1.297 59.502 58.200 0.009 0.000 1.084 259 S CB -0.319 62.893 63.200 0.019 0.000 0.950 259 S HN 0.183 nan 8.310 nan 0.000 0.440 260 R N 0.831 121.341 120.500 0.016 0.000 2.200 260 R HA 0.052 4.396 4.340 0.007 0.000 0.234 260 R C 1.652 177.952 176.300 0.000 0.000 1.127 260 R CA 0.795 56.903 56.100 0.013 0.000 0.989 260 R CB -0.718 29.591 30.300 0.016 0.000 0.869 260 R HN 0.458 nan 8.270 nan 0.000 0.459 261 L N -0.174 121.047 121.223 -0.004 0.000 2.628 261 L HA 0.110 4.454 4.340 0.007 0.000 0.229 261 L C 0.861 177.727 176.870 -0.008 0.000 1.137 261 L CA 0.355 55.189 54.840 -0.009 0.000 0.909 261 L CB 0.160 42.211 42.059 -0.014 0.000 1.137 261 L HN 0.081 nan 8.230 nan 0.000 0.470 262 E N -1.587 118.611 120.200 -0.004 0.000 2.535 262 E HA 0.070 4.425 4.350 0.007 0.000 0.216 262 E C -0.402 176.198 176.600 0.000 0.000 0.845 262 E CA -0.283 56.115 56.400 -0.003 0.000 1.306 262 E CB 0.751 30.449 29.700 -0.003 0.000 1.291 262 E HN 0.214 nan 8.360 nan 0.000 0.635 263 D N 2.715 123.117 120.400 0.003 0.000 2.348 263 D HA 0.072 4.716 4.640 0.007 0.000 0.253 263 D C 0.339 176.642 176.300 0.004 0.000 1.161 263 D CA 0.298 54.301 54.000 0.006 0.000 0.876 263 D CB 1.274 42.081 40.800 0.011 0.000 1.160 263 D HN 0.034 nan 8.370 nan 0.000 0.459 269 V N 5.601 125.507 119.914 -0.014 0.000 2.434 269 V HA 0.054 4.178 4.120 0.007 0.000 0.281 269 V C 0.205 176.275 176.094 -0.041 0.000 1.005 269 V CA 0.776 63.056 62.300 -0.034 0.000 1.089 269 V CB -0.015 31.787 31.823 -0.036 0.000 0.978 269 V HN 0.801 nan 8.190 nan 0.000 0.474 270 D N 3.807 124.169 120.400 -0.064 0.000 2.758 270 D HA 0.223 4.867 4.640 0.007 0.000 0.279 270 D C 0.745 176.966 176.300 -0.132 0.000 1.111 270 D CA -0.919 53.035 54.000 -0.078 0.000 1.109 270 D CB 0.413 41.184 40.800 -0.049 0.000 1.428 270 D HN 0.144 nan 8.370 nan 0.000 0.586 271 F N 0.176 119.910 119.950 -0.360 0.000 2.043 271 F HA -0.207 4.325 4.527 0.008 0.000 0.297 271 F C 1.935 177.505 175.800 -0.384 0.000 1.118 271 F CA 1.724 59.428 58.000 -0.493 0.000 1.202 271 F CB -0.411 38.165 39.000 -0.706 0.000 0.965 271 F HN 0.344 nan 8.300 nan 0.000 0.482 272 L N -0.198 120.771 121.223 -0.423 0.000 2.012 272 L HA -0.291 4.053 4.340 0.007 0.000 0.210 272 L C 2.585 179.295 176.870 -0.266 0.000 1.073 272 L CA 2.036 56.668 54.840 -0.346 0.000 0.748 272 L CB -0.606 41.430 42.059 -0.038 0.000 0.891 272 L HN 0.308 nan 8.230 nan 0.000 0.431 273 Q N -0.244 119.448 119.800 -0.180 0.000 2.061 273 Q HA -0.246 4.099 4.340 0.007 0.000 0.204 273 Q C 2.018 177.918 176.000 -0.166 0.000 0.984 273 Q CA 1.792 57.514 55.803 -0.134 0.000 0.846 273 Q CB -0.518 28.166 28.738 -0.090 0.000 0.902 273 Q HN 0.379 nan 8.270 nan 0.000 0.421 274 L N -0.443 120.655 121.223 -0.208 0.000 2.081 274 L HA -0.179 4.165 4.340 0.007 0.000 0.212 274 L C 2.184 178.918 176.870 -0.227 0.000 1.080 274 L CA 1.829 56.548 54.840 -0.202 0.000 0.754 274 L CB -0.428 41.498 42.059 -0.221 0.000 0.893 274 L HN 0.381 nan 8.230 nan 0.000 0.433 275 M N -2.182 117.224 119.600 -0.324 0.000 2.236 275 M HA -0.127 4.358 4.480 0.007 0.000 0.266 275 M C 2.243 178.433 176.300 -0.183 0.000 1.070 275 M CA 1.341 56.467 55.300 -0.290 0.000 1.137 275 M CB -0.235 32.109 32.600 -0.427 0.000 1.378 275 M HN 0.168 nan 8.290 nan 0.000 0.426 276 I N 0.596 121.069 120.570 -0.162 0.000 2.226 276 I HA -0.313 3.861 4.170 0.007 0.000 0.245 276 I C 1.842 177.907 176.117 -0.086 0.000 1.100 276 I CA 1.179 62.417 61.300 -0.104 0.000 1.374 276 I CB -0.541 37.410 38.000 -0.081 0.000 1.057 276 I HN 0.268 nan 8.210 nan 0.000 0.413 277 D N 0.621 120.966 120.400 -0.092 0.000 2.123 277 D HA -0.170 4.474 4.640 0.007 0.000 0.196 277 D C 2.355 178.614 176.300 -0.069 0.000 0.992 277 D CA 1.888 55.844 54.000 -0.073 0.000 0.833 277 D CB -0.260 40.495 40.800 -0.074 0.000 0.954 277 D HN 0.377 nan 8.370 nan 0.000 0.455 278 S N 0.692 116.342 115.700 -0.083 0.000 2.419 278 S HA -0.182 4.292 4.470 0.007 0.000 0.233 278 S C 1.602 176.168 174.600 -0.057 0.000 1.016 278 S CA 0.671 58.828 58.200 -0.071 0.000 0.974 278 S CB -0.434 62.715 63.200 -0.085 0.000 0.786 278 S HN 0.294 nan 8.310 nan 0.000 0.492 279 Q N 1.443 121.208 119.800 -0.058 0.000 2.561 279 Q HA 0.107 4.451 4.340 0.007 0.000 0.217 279 Q C -0.156 175.822 176.000 -0.037 0.000 0.980 279 Q CA 0.205 55.981 55.803 -0.045 0.000 0.927 279 Q CB -0.713 27.997 28.738 -0.046 0.000 0.980 279 Q HN 0.641 nan 8.270 nan 0.000 0.525 290 L N 1.804 123.011 121.223 -0.027 0.000 2.426 290 L HA 0.442 4.786 4.340 0.007 0.000 0.271 290 L C 1.249 178.111 176.870 -0.015 0.000 1.169 290 L CA 0.059 54.888 54.840 -0.017 0.000 0.836 290 L CB 1.266 43.304 42.059 -0.035 0.000 1.112 290 L HN 0.603 nan 8.230 nan 0.000 0.465 291 S N 0.004 115.704 115.700 0.001 0.000 2.707 291 S HA 0.199 4.673 4.470 0.007 0.000 0.276 291 S C 0.522 175.118 174.600 -0.008 0.000 1.179 291 S CA -0.804 57.395 58.200 -0.003 0.000 0.992 291 S CB 1.468 64.673 63.200 0.009 0.000 1.030 291 S HN 0.588 nan 8.310 nan 0.000 0.554 292 D N 0.086 120.474 120.400 -0.020 0.000 2.123 292 D HA -0.081 4.563 4.640 0.007 0.000 0.196 292 D C 1.701 177.986 176.300 -0.026 0.000 0.992 292 D CA 0.930 54.911 54.000 -0.031 0.000 0.833 292 D CB -0.395 40.377 40.800 -0.047 0.000 0.954 292 D HN 0.364 nan 8.370 nan 0.000 0.455 293 L N 1.136 122.343 121.223 -0.027 0.000 2.093 293 L HA -0.089 4.255 4.340 0.007 0.000 0.208 293 L C 1.911 178.853 176.870 0.120 0.000 1.085 293 L CA 1.582 56.408 54.840 -0.024 0.000 0.755 293 L CB -0.448 41.581 42.059 -0.050 0.000 0.904 293 L HN 0.020 nan 8.230 nan 0.000 0.435 294 E N -0.942 119.322 120.200 0.106 0.000 2.208 294 E HA -0.213 4.141 4.350 0.007 0.000 0.193 294 E C 2.206 178.870 176.600 0.106 0.000 0.988 294 E CA 0.930 57.407 56.400 0.129 0.000 0.828 294 E CB -0.154 29.596 29.700 0.084 0.000 0.763 294 E HN 0.478 nan 8.360 nan 0.000 0.478 295 L N 0.633 121.888 121.223 0.054 0.000 2.109 295 L HA -0.131 4.213 4.340 0.007 0.000 0.207 295 L C 2.194 179.116 176.870 0.087 0.000 1.086 295 L CA 0.775 55.623 54.840 0.013 0.000 0.760 295 L CB 0.077 42.116 42.059 -0.034 0.000 0.910 295 L HN -0.021 nan 8.230 nan 0.000 0.437 296 V N 0.205 120.190 119.914 0.118 0.000 2.427 296 V HA -0.231 3.893 4.120 0.007 0.000 0.248 296 V C 2.810 179.079 176.094 0.292 0.000 1.051 296 V CA 1.464 63.870 62.300 0.177 0.000 1.048 296 V CB -0.957 30.927 31.823 0.103 0.000 0.666 296 V HN 0.582 nan 8.190 nan 0.000 0.456 297 A N -0.211 122.805 122.820 0.328 0.000 1.908 297 A HA -0.253 4.071 4.320 0.007 0.000 0.218 297 A C 2.193 179.924 177.584 0.246 0.000 1.181 297 A CA 1.734 53.936 52.037 0.276 0.000 0.627 297 A CB -0.436 18.700 19.000 0.227 0.000 0.818 297 A HN 0.542 nan 8.150 nan 0.000 0.445 298 Q N 0.247 120.210 119.800 0.272 0.000 2.079 298 Q HA -0.087 4.257 4.340 0.007 0.000 0.200 298 Q C 2.364 178.686 176.000 0.537 0.000 0.974 298 Q CA 1.730 57.758 55.803 0.375 0.000 0.840 298 Q CB -0.980 27.932 28.738 0.290 0.000 0.898 298 Q HN 0.641 nan 8.270 nan 0.000 0.430 299 S N 1.103 117.120 115.700 0.529 0.000 2.382 299 S HA -0.065 4.409 4.470 0.007 0.000 0.228 299 S C 2.079 176.993 174.600 0.523 0.000 1.027 299 S CA 0.874 59.487 58.200 0.688 0.000 0.991 299 S CB -0.236 63.340 63.200 0.626 0.000 0.823 299 S HN 0.303 nan 8.310 nan 0.000 0.469 300 I N 1.273 122.063 120.570 0.367 0.000 2.315 300 I HA -0.146 4.028 4.170 0.007 0.000 0.248 300 I C 1.911 178.205 176.117 0.294 0.000 1.117 300 I CA 0.782 62.249 61.300 0.278 0.000 1.404 300 I CB -0.344 37.732 38.000 0.126 0.000 1.071 300 I HN 0.250 nan 8.210 nan 0.000 0.419 301 I N 0.341 121.094 120.570 0.304 0.000 2.179 301 I HA -0.277 3.897 4.170 0.007 0.000 0.242 301 I C 2.523 178.843 176.117 0.339 0.000 1.088 301 I CA 1.934 63.418 61.300 0.306 0.000 1.357 301 I CB -1.192 37.006 38.000 0.330 0.000 1.051 301 I HN 0.118 nan 8.210 nan 0.000 0.409 302 F N 1.065 121.072 119.950 0.095 0.000 2.134 302 F HA -0.148 4.383 4.527 0.007 0.000 0.299 302 F C 2.561 178.406 175.800 0.076 0.000 1.097 302 F CA 1.260 59.222 58.000 -0.062 0.000 1.264 302 F CB -0.667 38.008 39.000 -0.542 0.000 1.001 302 F HN -0.037 nan 8.300 nan 0.000 0.479 303 I N -1.441 119.367 120.570 0.396 0.000 2.179 303 I HA -0.333 3.841 4.170 0.007 0.000 0.242 303 I C 2.386 178.713 176.117 0.350 0.000 1.088 303 I CA 1.321 62.849 61.300 0.380 0.000 1.357 303 I CB -0.520 37.739 38.000 0.432 0.000 1.051 303 I HN 0.060 nan 8.210 nan 0.000 0.409 304 F N 1.753 121.841 119.950 0.231 0.000 2.102 304 F HA -0.238 4.294 4.527 0.008 0.000 0.298 304 F C 2.491 178.395 175.800 0.173 0.000 1.105 304 F CA 1.576 59.711 58.000 0.225 0.000 1.239 304 F CB -0.371 38.730 39.000 0.168 0.000 0.991 304 F HN -0.001 nan 8.300 nan 0.000 0.474 305 A N 0.228 123.162 122.820 0.189 0.000 1.902 305 A HA -0.062 4.263 4.320 0.007 0.000 0.217 305 A C 2.473 180.041 177.584 -0.026 0.000 1.181 305 A CA 1.692 53.745 52.037 0.026 0.000 0.623 305 A CB -1.827 17.176 19.000 0.005 0.000 0.818 305 A HN 0.517 nan 8.150 nan 0.000 0.443 306 G N -1.943 106.882 108.800 0.042 0.000 2.422 306 G HA2 -0.190 3.774 3.960 0.007 0.000 0.218 306 G HA3 -0.190 3.774 3.960 0.007 0.000 0.218 306 G C 1.513 176.475 174.900 0.103 0.000 1.146 306 G CA 1.326 46.488 45.100 0.104 0.000 0.769 306 G HN 0.663 nan 8.290 nan 0.000 0.547 307 Y N 0.789 121.066 120.300 -0.039 0.000 2.190 307 Y HA 0.132 4.686 4.550 0.007 0.000 0.290 307 Y C 2.782 178.597 175.900 -0.142 0.000 1.115 307 Y CA 1.586 59.651 58.100 -0.058 0.000 1.107 307 Y CB -0.065 38.381 38.460 -0.023 0.000 1.033 307 Y HN 0.184 nan 8.280 nan 0.000 0.502 308 E N 0.443 120.200 120.200 -0.738 0.000 2.015 308 E HA -0.135 4.220 4.350 0.007 0.000 0.191 308 E C 2.008 178.287 176.600 -0.534 0.000 0.991 308 E CA 2.798 58.663 56.400 -0.892 0.000 0.802 308 E CB -0.808 28.196 29.700 -1.161 0.000 0.759 308 E HN 0.543 nan 8.360 nan 0.000 0.447 309 T N -0.197 114.111 114.554 -0.409 0.000 2.674 309 T HA -0.140 4.214 4.350 0.007 0.000 0.265 309 T C 1.972 176.586 174.700 -0.144 0.000 1.039 309 T CA 2.053 64.034 62.100 -0.197 0.000 1.150 309 T CB -0.970 67.834 68.868 -0.107 0.000 0.864 309 T HN 0.217 nan 8.240 nan 0.000 0.427 310 T N 2.643 117.124 114.554 -0.122 0.000 2.684 310 T HA -0.152 4.202 4.350 0.007 0.000 0.267 310 T C 2.532 177.179 174.700 -0.089 0.000 1.036 310 T CA 1.799 63.861 62.100 -0.063 0.000 1.148 310 T CB -0.619 68.252 68.868 0.006 0.000 0.863 310 T HN 0.647 nan 8.240 nan 0.000 0.436 311 S N 1.311 116.921 115.700 -0.150 0.000 2.402 311 S HA -0.070 4.404 4.470 0.007 0.000 0.229 311 S C 2.299 176.794 174.600 -0.175 0.000 1.021 311 S CA 1.214 59.335 58.200 -0.132 0.000 0.974 311 S CB -0.558 62.520 63.200 -0.204 0.000 0.800 311 S HN 0.340 nan 8.310 nan 0.000 0.484 312 S N 1.513 117.105 115.700 -0.180 0.000 2.345 312 S HA -0.019 4.455 4.470 0.007 0.000 0.220 312 S C 2.011 176.626 174.600 0.025 0.000 1.031 312 S CA 1.297 59.427 58.200 -0.116 0.000 0.996 312 S CB -0.636 62.559 63.200 -0.008 0.000 0.882 312 S HN 0.442 nan 8.310 nan 0.000 0.445 313 V N 2.342 122.286 119.914 0.049 0.000 2.332 313 V HA -0.179 3.945 4.120 0.007 0.000 0.248 313 V C 2.196 178.267 176.094 -0.038 0.000 1.055 313 V CA 1.536 63.885 62.300 0.081 0.000 1.038 313 V CB -0.788 31.026 31.823 -0.015 0.000 0.651 313 V HN 0.407 nan 8.190 nan 0.000 0.450 314 L N -0.176 120.939 121.223 -0.181 0.000 2.127 314 L HA -0.176 4.168 4.340 0.007 0.000 0.211 314 L C 2.579 179.147 176.870 -0.504 0.000 1.089 314 L CA 1.636 56.233 54.840 -0.404 0.000 0.757 314 L CB -0.493 41.223 42.059 -0.572 0.000 0.899 314 L HN 0.326 nan 8.230 nan 0.000 0.434 315 S N -0.744 114.721 115.700 -0.393 0.000 2.387 315 S HA -0.068 4.407 4.470 0.007 0.000 0.226 315 S C 1.732 176.124 174.600 -0.347 0.000 1.026 315 S CA 1.030 59.004 58.200 -0.377 0.000 0.972 315 S CB -0.249 62.712 63.200 -0.398 0.000 0.814 315 S HN 0.263 nan 8.310 nan 0.000 0.477 316 F N 1.536 121.327 119.950 -0.265 0.000 2.186 316 F HA 0.028 4.558 4.527 0.006 0.000 0.299 316 F C 2.034 177.751 175.800 -0.138 0.000 1.090 316 F CA 0.711 58.533 58.000 -0.298 0.000 1.307 316 F CB -0.447 38.324 39.000 -0.381 0.000 1.019 316 F HN 0.135 nan 8.300 nan 0.000 0.489 317 I N -0.618 119.966 120.570 0.023 0.000 2.127 317 I HA -0.341 3.833 4.170 0.007 0.000 0.241 317 I C 2.376 178.421 176.117 -0.119 0.000 1.075 317 I CA 1.063 62.334 61.300 -0.048 0.000 1.334 317 I CB -0.397 37.533 38.000 -0.116 0.000 1.040 317 I HN 0.096 nan 8.210 nan 0.000 0.405 318 M N -0.327 119.152 119.600 -0.202 0.000 2.149 318 M HA -0.251 4.233 4.480 0.007 0.000 0.261 318 M C 2.402 178.654 176.300 -0.080 0.000 1.064 318 M CA 1.796 56.963 55.300 -0.223 0.000 1.102 318 M CB -1.541 30.907 32.600 -0.253 0.000 1.369 318 M HN 0.291 nan 8.290 nan 0.000 0.408 319 Y N 1.795 122.007 120.300 -0.145 0.000 2.128 319 Y HA -0.216 4.342 4.550 0.014 0.000 0.284 319 Y C 2.215 178.056 175.900 -0.098 0.000 1.154 319 Y CA 1.824 59.857 58.100 -0.111 0.000 1.149 319 Y CB -0.138 38.218 38.460 -0.172 0.000 0.976 319 Y HN 0.221 nan 8.280 nan 0.000 0.505 320 E N 0.328 120.426 120.200 -0.170 0.000 2.150 320 E HA -0.152 4.202 4.350 0.007 0.000 0.193 320 E C 2.324 178.748 176.600 -0.294 0.000 0.985 320 E CA 1.235 57.374 56.400 -0.435 0.000 0.814 320 E CB -0.339 28.825 29.700 -0.894 0.000 0.752 320 E HN 0.564 nan 8.360 nan 0.000 0.466 321 L N 0.174 121.291 121.223 -0.178 0.000 2.109 321 L HA -0.073 4.271 4.340 0.007 0.000 0.207 321 L C 2.414 179.265 176.870 -0.030 0.000 1.086 321 L CA 1.038 55.844 54.840 -0.058 0.000 0.760 321 L CB -0.405 41.599 42.059 -0.090 0.000 0.910 321 L HN 0.034 nan 8.230 nan 0.000 0.437 322 A N -1.579 121.197 122.820 -0.073 0.000 2.119 322 A HA -0.127 4.197 4.320 0.007 0.000 0.216 322 A C 2.193 179.701 177.584 -0.127 0.000 1.152 322 A CA 1.654 53.673 52.037 -0.030 0.000 0.708 322 A CB -0.403 18.619 19.000 0.037 0.000 0.805 322 A HN 0.297 nan 8.150 nan 0.000 0.460 323 T N -1.428 112.978 114.554 -0.248 0.000 3.105 323 T HA 0.173 4.527 4.350 0.007 0.000 0.253 323 T C -0.326 174.097 174.700 -0.462 0.000 1.047 323 T CA 0.126 62.004 62.100 -0.370 0.000 0.944 323 T CB -0.320 68.188 68.868 -0.601 0.000 1.016 323 T HN 0.566 nan 8.240 nan 0.000 0.544 324 H N -0.294 118.716 119.070 -0.100 0.000 2.695 324 H HA 0.295 4.856 4.556 0.008 0.000 0.222 324 H C -2.187 173.165 175.328 0.040 0.000 1.412 324 H CA -1.227 54.826 56.048 0.008 0.000 1.347 324 H CB 0.981 30.804 29.762 0.102 0.000 1.858 324 H HN 0.077 nan 8.280 nan 0.000 0.519 325 P HA -0.360 nan 4.420 nan 0.000 0.219 325 P C 1.724 179.085 177.300 0.103 0.000 1.159 325 P CA 2.089 65.231 63.100 0.070 0.000 0.944 325 P CB 0.385 32.108 31.700 0.038 0.000 0.792 326 D N -0.637 119.827 120.400 0.106 0.000 2.355 326 D HA -0.204 4.440 4.640 0.007 0.000 0.192 326 D C 1.770 178.157 176.300 0.144 0.000 1.014 326 D CA 2.230 56.295 54.000 0.109 0.000 0.862 326 D CB -1.014 39.857 40.800 0.119 0.000 0.986 326 D HN -0.044 nan 8.370 nan 0.000 0.456 327 V N 0.625 120.673 119.914 0.222 0.000 2.324 327 V HA -0.275 3.849 4.120 0.007 0.000 0.250 327 V C 2.821 179.081 176.094 0.277 0.000 1.060 327 V CA 2.408 64.888 62.300 0.300 0.000 1.042 327 V CB -0.899 31.141 31.823 0.361 0.000 0.650 327 V HN 0.417 nan 8.190 nan 0.000 0.450 328 Q N -0.300 119.614 119.800 0.191 0.000 2.096 328 Q HA -0.308 4.037 4.340 0.007 0.000 0.204 328 Q C 2.379 178.448 176.000 0.115 0.000 0.982 328 Q CA 2.271 58.153 55.803 0.132 0.000 0.850 328 Q CB -0.158 28.634 28.738 0.090 0.000 0.901 328 Q HN 0.767 nan 8.270 nan 0.000 0.422 329 Q N 0.420 120.279 119.800 0.097 0.000 2.046 329 Q HA -0.228 4.116 4.340 0.007 0.000 0.200 329 Q C 2.068 178.090 176.000 0.036 0.000 0.975 329 Q CA 1.755 57.594 55.803 0.060 0.000 0.836 329 Q CB -0.087 28.678 28.738 0.043 0.000 0.896 329 Q HN 0.258 nan 8.270 nan 0.000 0.428 330 K N 0.252 120.664 120.400 0.020 0.000 2.103 330 K HA -0.160 4.164 4.320 0.007 0.000 0.207 330 K C 2.117 178.674 176.600 -0.071 0.000 1.048 330 K CA 1.119 57.338 56.287 -0.114 0.000 0.930 330 K CB -0.207 32.115 32.500 -0.298 0.000 0.716 330 K HN 0.327 nan 8.250 nan 0.000 0.444 331 L N 0.800 122.129 121.223 0.176 0.000 2.056 331 L HA -0.226 4.118 4.340 0.007 0.000 0.207 331 L C 2.360 179.299 176.870 0.115 0.000 1.078 331 L CA 1.463 56.474 54.840 0.284 0.000 0.749 331 L CB -0.179 42.039 42.059 0.266 0.000 0.901 331 L HN 0.387 nan 8.230 nan 0.000 0.433 332 Q N -0.639 119.204 119.800 0.072 0.000 2.119 332 Q HA -0.205 4.139 4.340 0.007 0.000 0.201 332 Q C 1.985 177.996 176.000 0.017 0.000 0.972 332 Q CA 1.323 57.150 55.803 0.040 0.000 0.847 332 Q CB -0.030 28.731 28.738 0.039 0.000 0.903 332 Q HN 0.518 nan 8.270 nan 0.000 0.433 333 E N 1.142 121.342 120.200 0.001 0.000 2.038 333 E HA -0.262 4.092 4.350 0.007 0.000 0.195 333 E C 1.882 178.470 176.600 -0.019 0.000 1.000 333 E CA 1.329 57.716 56.400 -0.022 0.000 0.803 333 E CB -0.238 29.428 29.700 -0.056 0.000 0.750 333 E HN 0.483 nan 8.360 nan 0.000 0.448 334 E N 0.870 121.059 120.200 -0.018 0.000 2.085 334 E HA -0.178 4.176 4.350 0.007 0.000 0.194 334 E C 2.269 178.877 176.600 0.014 0.000 0.994 334 E CA 0.867 57.267 56.400 -0.000 0.000 0.801 334 E CB -0.120 29.600 29.700 0.033 0.000 0.743 334 E HN 0.221 nan 8.360 nan 0.000 0.453 335 I N 1.450 122.033 120.570 0.023 0.000 2.226 335 I HA -0.249 3.925 4.170 0.007 0.000 0.245 335 I C 1.852 177.972 176.117 0.005 0.000 1.100 335 I CA 1.130 62.439 61.300 0.015 0.000 1.374 335 I CB -0.286 37.724 38.000 0.016 0.000 1.057 335 I HN 0.122 nan 8.210 nan 0.000 0.413 336 D N 1.124 121.524 120.400 0.001 0.000 2.149 336 D HA -0.086 4.558 4.640 0.007 0.000 0.201 336 D C 2.291 178.588 176.300 -0.005 0.000 0.972 336 D CA 1.397 55.394 54.000 -0.004 0.000 0.835 336 D CB -0.084 40.712 40.800 -0.007 0.000 0.966 336 D HN 0.321 nan 8.370 nan 0.000 0.476 337 A N 0.815 123.632 122.820 -0.005 0.000 1.902 337 A HA -0.138 4.186 4.320 0.007 0.000 0.217 337 A C 2.484 180.067 177.584 -0.002 0.000 1.181 337 A CA 1.283 53.316 52.037 -0.006 0.000 0.623 337 A CB -0.642 18.351 19.000 -0.011 0.000 0.818 337 A HN 0.159 nan 8.150 nan 0.000 0.443 338 V N -0.835 119.080 119.914 0.001 0.000 2.719 338 V HA 0.062 4.186 4.120 0.007 0.000 0.252 338 V C 0.770 176.867 176.094 0.004 0.000 1.065 338 V CA 0.941 63.243 62.300 0.004 0.000 1.086 338 V CB -0.464 31.362 31.823 0.006 0.000 0.700 338 V HN 0.434 nan 8.190 nan 0.000 0.467 339 L N 3.005 124.229 121.223 0.002 0.000 2.433 339 L HA 0.387 4.731 4.340 0.007 0.000 0.256 339 L C -2.510 174.359 176.870 -0.002 0.000 1.063 339 L CA -1.562 53.280 54.840 0.002 0.000 0.922 339 L CB 1.672 43.733 42.059 0.003 0.000 1.238 339 L HN 0.083 nan 8.230 nan 0.000 0.466 340 P HA -0.034 nan 4.420 nan 0.000 0.270 340 P C -0.040 177.257 177.300 -0.006 0.000 1.223 340 P CA 0.001 63.099 63.100 -0.004 0.000 0.785 340 P CB 0.361 32.059 31.700 -0.003 0.000 0.923 341 N N 1.105 119.800 118.700 -0.009 0.000 2.698 341 N HA -0.271 4.473 4.740 0.007 0.000 0.258 341 N C 0.082 175.583 175.510 -0.015 0.000 0.978 341 N CA 1.231 54.274 53.050 -0.012 0.000 0.777 341 N CB -1.924 36.558 38.487 -0.009 0.000 0.907 341 N HN 0.774 nan 8.380 nan 0.000 0.543 342 K N -2.384 118.005 120.400 -0.018 0.000 3.077 342 K HA -0.243 4.081 4.320 0.007 0.000 0.264 342 K C 0.192 176.784 176.600 -0.013 0.000 1.008 342 K CA 0.744 57.017 56.287 -0.023 0.000 0.740 342 K CB -1.428 31.050 32.500 -0.036 0.000 1.273 342 K HN 0.763 nan 8.250 nan 0.000 0.477 343 A N 0.987 123.803 122.820 -0.006 0.000 2.445 343 A HA 0.337 4.661 4.320 0.007 0.000 0.242 343 A C -2.169 175.418 177.584 0.005 0.000 1.075 343 A CA -0.808 51.229 52.037 0.001 0.000 0.777 343 A CB 0.137 19.140 19.000 0.003 0.000 1.013 343 A HN 0.173 nan 8.150 nan 0.000 0.493 344 P HA 0.236 nan 4.420 nan 0.000 0.276 344 P C -2.337 174.977 177.300 0.023 0.000 1.235 344 P CA -0.835 62.276 63.100 0.019 0.000 0.772 344 P CB 0.379 32.093 31.700 0.022 0.000 0.871 345 P HA 0.124 nan 4.420 nan 0.000 0.272 345 P C -0.637 176.686 177.300 0.040 0.000 1.230 345 P CA 0.104 63.219 63.100 0.024 0.000 0.788 345 P CB 0.695 32.406 31.700 0.018 0.000 0.949 346 T N -2.244 112.336 114.554 0.043 0.000 2.883 346 T HA 0.195 4.549 4.350 0.007 0.000 0.296 346 T C 0.741 175.497 174.700 0.094 0.000 1.117 346 T CA -0.567 61.580 62.100 0.078 0.000 1.006 346 T CB 0.808 69.724 68.868 0.081 0.000 1.191 346 T HN 0.333 nan 8.240 nan 0.000 0.508 347 Y N 1.598 121.909 120.300 0.017 0.000 2.069 347 Y HA -0.229 4.326 4.550 0.008 0.000 0.278 347 Y C 1.749 177.654 175.900 0.007 0.000 1.175 347 Y CA 2.631 60.738 58.100 0.013 0.000 1.134 347 Y CB -0.625 37.847 38.460 0.021 0.000 0.965 347 Y HN 0.852 nan 8.280 nan 0.000 0.498 348 D N -1.418 119.133 120.400 0.252 0.000 2.183 348 D HA -0.131 4.513 4.640 0.007 0.000 0.203 348 D C 2.169 178.490 176.300 0.035 0.000 0.969 348 D CA 1.931 56.020 54.000 0.148 0.000 0.842 348 D CB -0.203 40.688 40.800 0.153 0.000 0.957 348 D HN 0.523 nan 8.370 nan 0.000 0.484 349 T N -1.247 113.323 114.554 0.028 0.000 2.951 349 T HA -0.072 4.282 4.350 0.007 0.000 0.268 349 T C 2.098 176.781 174.700 -0.029 0.000 1.073 349 T CA 0.353 62.456 62.100 0.005 0.000 1.134 349 T CB -0.531 68.346 68.868 0.014 0.000 0.884 349 T HN -0.027 nan 8.240 nan 0.000 0.479 350 V N 1.938 121.814 119.914 -0.065 0.000 2.295 350 V HA -0.083 4.041 4.120 0.007 0.000 0.246 350 V C 2.636 178.659 176.094 -0.119 0.000 1.049 350 V CA 1.480 63.717 62.300 -0.105 0.000 1.024 350 V CB -0.776 30.944 31.823 -0.172 0.000 0.648 350 V HN 0.457 nan 8.190 nan 0.000 0.447 351 L N -0.457 120.677 121.223 -0.149 0.000 2.275 351 L HA -0.176 4.169 4.340 0.007 0.000 0.215 351 L C 2.553 179.389 176.870 -0.057 0.000 1.119 351 L CA 1.191 55.957 54.840 -0.122 0.000 0.790 351 L CB -0.546 41.434 42.059 -0.132 0.000 0.919 351 L HN 0.422 nan 8.230 nan 0.000 0.443 352 Q N -0.457 119.322 119.800 -0.035 0.000 2.187 352 Q HA 0.001 4.345 4.340 0.007 0.000 0.199 352 Q C 0.799 176.796 176.000 -0.004 0.000 0.957 352 Q CA 0.503 56.299 55.803 -0.011 0.000 0.857 352 Q CB 0.018 28.756 28.738 0.000 0.000 0.929 352 Q HN 0.468 nan 8.270 nan 0.000 0.453 353 M N 2.014 121.608 119.600 -0.009 0.000 2.760 353 M HA -0.046 4.439 4.480 0.007 0.000 0.314 353 M C 1.035 177.346 176.300 0.018 0.000 1.582 353 M CA 0.361 55.667 55.300 0.010 0.000 1.484 353 M CB 0.188 32.791 32.600 0.005 0.000 1.621 353 M HN 0.222 nan 8.290 nan 0.000 0.470 354 E N 2.637 122.862 120.200 0.041 0.000 2.106 354 E HA -0.219 4.136 4.350 0.007 0.000 0.192 354 E C 1.428 178.080 176.600 0.085 0.000 0.984 354 E CA 1.498 57.928 56.400 0.051 0.000 0.806 354 E CB 0.100 29.836 29.700 0.060 0.000 0.750 354 E HN 0.785 nan 8.360 nan 0.000 0.458 355 Y N 0.359 120.646 120.300 -0.022 0.000 2.242 355 Y HA -0.188 4.365 4.550 0.005 0.000 0.291 355 Y C 2.173 178.054 175.900 -0.032 0.000 1.137 355 Y CA 0.965 59.051 58.100 -0.023 0.000 1.181 355 Y CB 0.073 38.523 38.460 -0.018 0.000 0.989 355 Y HN 0.177 nan 8.280 nan 0.000 0.527 356 L N 0.555 121.781 121.223 0.004 0.000 2.083 356 L HA -0.221 4.123 4.340 0.007 0.000 0.209 356 L C 2.010 178.798 176.870 -0.138 0.000 1.083 356 L CA 2.201 56.994 54.840 -0.079 0.000 0.752 356 L CB -0.964 41.076 42.059 -0.032 0.000 0.899 356 L HN 0.332 nan 8.230 nan 0.000 0.433 357 D N -0.954 119.379 120.400 -0.112 0.000 2.149 357 D HA -0.196 4.448 4.640 0.007 0.000 0.201 357 D C 2.012 178.188 176.300 -0.207 0.000 0.972 357 D CA 1.336 55.258 54.000 -0.131 0.000 0.835 357 D CB 0.165 40.914 40.800 -0.085 0.000 0.966 357 D HN 0.456 nan 8.370 nan 0.000 0.476 358 M N 0.060 119.531 119.600 -0.215 0.000 2.175 358 M HA -0.122 4.362 4.480 0.007 0.000 0.264 358 M C 2.437 178.509 176.300 -0.379 0.000 1.063 358 M CA 0.742 55.887 55.300 -0.258 0.000 1.119 358 M CB -0.023 32.469 32.600 -0.181 0.000 1.377 358 M HN -0.089 nan 8.290 nan 0.000 0.415 359 V N -0.247 119.414 119.914 -0.421 0.000 2.427 359 V HA -0.180 3.944 4.120 0.007 0.000 0.248 359 V C 2.331 178.330 176.094 -0.158 0.000 1.051 359 V CA 1.333 63.452 62.300 -0.302 0.000 1.048 359 V CB -0.398 31.262 31.823 -0.271 0.000 0.666 359 V HN 0.260 nan 8.190 nan 0.000 0.456 360 V N 0.725 120.530 119.914 -0.182 0.000 2.295 360 V HA -0.228 3.896 4.120 0.007 0.000 0.246 360 V C 2.319 178.309 176.094 -0.173 0.000 1.049 360 V CA 2.136 64.358 62.300 -0.129 0.000 1.024 360 V CB -0.802 30.956 31.823 -0.110 0.000 0.648 360 V HN 0.575 nan 8.190 nan 0.000 0.447 361 N N 0.100 118.582 118.700 -0.363 0.000 2.142 361 N HA -0.172 4.572 4.740 0.007 0.000 0.186 361 N C 1.911 177.028 175.510 -0.655 0.000 1.023 361 N CA 1.450 54.135 53.050 -0.609 0.000 0.852 361 N CB -0.327 37.337 38.487 -1.372 0.000 0.998 361 N HN 0.549 nan 8.380 nan 0.000 0.424 362 E N 0.574 120.452 120.200 -0.537 0.000 2.106 362 E HA -0.058 4.296 4.350 0.007 0.000 0.192 362 E C 1.565 178.153 176.600 -0.018 0.000 0.984 362 E CA 1.268 57.542 56.400 -0.209 0.000 0.806 362 E CB -0.346 29.151 29.700 -0.339 0.000 0.750 362 E HN 0.216 nan 8.360 nan 0.000 0.458 363 T N 0.631 115.252 114.554 0.111 0.000 2.737 363 T HA -0.075 4.280 4.350 0.007 0.000 0.265 363 T C 1.782 176.534 174.700 0.087 0.000 1.038 363 T CA 1.238 63.474 62.100 0.226 0.000 1.144 363 T CB -0.262 68.720 68.868 0.190 0.000 0.866 363 T HN 0.136 nan 8.240 nan 0.000 0.434 364 L N 0.541 121.768 121.223 0.006 0.000 2.191 364 L HA -0.042 4.302 4.340 0.007 0.000 0.212 364 L C 2.820 179.720 176.870 0.048 0.000 1.103 364 L CA 1.037 55.871 54.840 -0.010 0.000 0.769 364 L CB -0.393 41.636 42.059 -0.050 0.000 0.908 364 L HN 0.176 nan 8.230 nan 0.000 0.438 365 R N 0.482 120.985 120.500 0.005 0.000 2.066 365 R HA -0.137 4.207 4.340 0.007 0.000 0.232 365 R C 2.252 178.433 176.300 -0.199 0.000 1.131 365 R CA 1.315 57.324 56.100 -0.152 0.000 0.955 365 R CB -0.098 29.899 30.300 -0.505 0.000 0.851 365 R HN 0.316 nan 8.270 nan 0.000 0.432 366 L N -0.592 120.446 121.223 -0.308 0.000 2.131 366 L HA 0.006 4.350 4.340 0.007 0.000 0.206 366 L C 0.373 176.748 176.870 -0.826 0.000 1.087 366 L CA 0.794 55.276 54.840 -0.597 0.000 0.767 366 L CB 0.136 41.819 42.059 -0.628 0.000 0.917 366 L HN 0.096 nan 8.230 nan 0.000 0.441 367 F N 0.606 120.410 119.950 -0.243 0.000 2.531 367 F HA 0.308 4.838 4.527 0.005 0.000 0.333 367 F C -2.223 173.363 175.800 -0.357 0.000 1.292 367 F CA -2.134 55.604 58.000 -0.436 0.000 1.184 367 F CB 0.570 38.965 39.000 -1.009 0.000 1.426 367 F HN -0.167 nan 8.300 nan 0.000 0.559 368 P HA 0.104 nan 4.420 nan 0.000 0.282 368 P C 0.969 178.216 177.300 -0.088 0.000 1.262 368 P CA -0.118 62.945 63.100 -0.062 0.000 0.773 368 P CB 1.519 33.198 31.700 -0.036 0.000 0.879 369 I N 1.674 122.164 120.570 -0.134 0.000 2.614 369 I HA 0.035 4.210 4.170 0.007 0.000 0.258 369 I C 0.947 177.020 176.117 -0.074 0.000 1.189 369 I CA 0.876 62.118 61.300 -0.097 0.000 1.462 369 I CB -0.386 37.546 38.000 -0.114 0.000 1.092 369 I HN 0.180 nan 8.210 nan 0.000 0.442 370 A N 0.794 123.549 122.820 -0.107 0.000 2.621 370 A HA 0.582 4.906 4.320 0.007 0.000 0.329 370 A C 0.970 178.516 177.584 -0.063 0.000 1.458 370 A CA -0.507 51.477 52.037 -0.087 0.000 1.052 370 A CB -0.064 18.861 19.000 -0.124 0.000 1.142 370 A HN 0.440 nan 8.150 nan 0.000 0.523 371 M N 0.604 120.217 119.600 0.021 0.000 2.388 371 M HA 0.090 4.574 4.480 0.007 0.000 0.265 371 M C 0.869 177.234 176.300 0.109 0.000 1.088 371 M CA 1.326 56.685 55.300 0.098 0.000 1.134 371 M CB 0.124 32.824 32.600 0.166 0.000 1.384 371 M HN 0.593 nan 8.290 nan 0.000 0.447 372 R N -0.377 120.157 120.500 0.057 0.000 2.698 372 R HA 0.594 4.939 4.340 0.007 0.000 0.275 372 R C -1.827 174.439 176.300 -0.056 0.000 1.001 372 R CA -0.825 55.277 56.100 0.004 0.000 0.896 372 R CB 2.200 32.484 30.300 -0.026 0.000 1.218 372 R HN -0.073 nan 8.270 nan 0.000 0.462 373 L N 2.143 123.324 121.223 -0.070 0.000 2.362 373 L HA 0.524 4.868 4.340 0.007 0.000 0.271 373 L C -0.585 176.230 176.870 -0.092 0.000 1.002 373 L CA -0.444 54.346 54.840 -0.082 0.000 0.818 373 L CB 1.799 43.811 42.059 -0.079 0.000 1.298 373 L HN 0.735 nan 8.230 nan 0.000 0.420 374 E N 3.253 123.399 120.200 -0.090 0.000 2.412 374 E HA 0.786 5.140 4.350 0.007 0.000 0.279 374 E C -1.243 175.316 176.600 -0.068 0.000 0.984 374 E CA -1.193 55.155 56.400 -0.087 0.000 0.788 374 E CB 2.520 32.174 29.700 -0.076 0.000 1.277 374 E HN 0.194 nan 8.360 nan 0.000 0.455 375 R N 0.547 121.023 120.500 -0.041 0.000 2.698 375 R HA 0.457 4.801 4.340 0.007 0.000 0.275 375 R C -1.171 175.183 176.300 0.090 0.000 1.001 375 R CA -1.019 55.096 56.100 0.025 0.000 0.896 375 R CB 2.280 32.621 30.300 0.068 0.000 1.218 375 R HN 0.444 nan 8.270 nan 0.000 0.462 376 V N 1.392 121.347 119.914 0.068 0.000 2.546 376 V HA 0.142 4.266 4.120 0.007 0.000 0.284 376 V C 0.486 176.594 176.094 0.023 0.000 1.050 376 V CA -0.754 61.570 62.300 0.040 0.000 0.981 376 V CB 1.564 33.387 31.823 0.000 0.000 0.990 376 V HN 0.814 nan 8.190 nan 0.000 0.474 377 C N 6.582 125.865 119.300 -0.029 0.000 2.383 377 C HA 0.207 4.671 4.460 0.007 0.000 0.350 377 C C 1.806 176.650 174.990 -0.243 0.000 1.173 377 C CA -0.546 58.313 59.018 -0.265 0.000 1.645 377 C CB -1.354 26.275 27.740 -0.185 0.000 2.221 377 C HN 1.003 nan 8.230 nan 0.000 0.528 378 K N 2.963 123.194 120.400 -0.281 0.000 2.148 378 K HA -0.076 4.248 4.320 0.007 0.000 0.204 378 K C 0.603 177.108 176.600 -0.159 0.000 1.050 378 K CA 1.156 57.340 56.287 -0.171 0.000 0.942 378 K CB 0.099 32.518 32.500 -0.135 0.000 0.724 378 K HN 0.803 nan 8.250 nan 0.000 0.446 379 K N 0.237 120.504 120.400 -0.222 0.000 2.512 379 K HA 0.186 4.510 4.320 0.007 0.000 0.263 379 K C -1.287 175.185 176.600 -0.214 0.000 0.966 379 K CA -0.986 55.201 56.287 -0.168 0.000 0.851 379 K CB 1.534 33.957 32.500 -0.128 0.000 1.395 379 K HN -0.296 nan 8.250 nan 0.000 0.440 380 D N 1.507 121.813 120.400 -0.155 0.000 2.525 380 D HA 0.137 4.781 4.640 0.007 0.000 0.235 380 D C -1.049 175.108 176.300 -0.238 0.000 1.137 380 D CA 0.381 54.259 54.000 -0.203 0.000 0.868 380 D CB 1.151 41.924 40.800 -0.045 0.000 1.180 380 D HN 0.403 nan 8.370 nan 0.000 0.465 381 V N 2.751 122.428 119.914 -0.395 0.000 3.242 381 V HA 0.410 4.534 4.120 0.007 0.000 0.298 381 V C -1.742 174.177 176.094 -0.291 0.000 1.352 381 V CA -0.739 61.408 62.300 -0.254 0.000 1.052 381 V CB 2.307 34.003 31.823 -0.212 0.000 1.101 381 V HN 0.671 nan 8.190 nan 0.000 0.446 382 E N 3.844 124.009 120.200 -0.058 0.000 2.244 382 E HA 0.597 4.951 4.350 0.007 0.000 0.260 382 E C -1.268 175.364 176.600 0.052 0.000 0.884 382 E CA -0.643 55.782 56.400 0.042 0.000 0.777 382 E CB 1.567 31.372 29.700 0.174 0.000 1.197 382 E HN 0.740 nan 8.360 nan 0.000 0.416 383 I N 1.644 122.245 120.570 0.052 0.000 2.465 383 I HA 0.501 4.676 4.170 0.007 0.000 0.291 383 I C -0.208 175.923 176.117 0.024 0.000 1.014 383 I CA -0.940 60.386 61.300 0.045 0.000 1.093 383 I CB 1.753 39.786 38.000 0.054 0.000 1.267 383 I HN 0.509 nan 8.210 nan 0.000 0.431 384 N N 4.529 123.238 118.700 0.014 0.000 2.727 384 N HA -0.234 4.510 4.740 0.007 0.000 0.249 384 N C 0.984 176.509 175.510 0.026 0.000 1.048 384 N CA 1.333 54.387 53.050 0.007 0.000 0.714 384 N CB -0.874 37.603 38.487 -0.016 0.000 0.959 384 N HN 1.377 nan 8.380 nan 0.000 0.544 385 G N 0.109 108.935 108.800 0.042 0.000 2.640 385 G HA2 -0.390 3.574 3.960 0.007 0.000 0.226 385 G HA3 -0.390 3.574 3.960 0.007 0.000 0.226 385 G C 0.218 175.169 174.900 0.084 0.000 1.222 385 G CA 0.558 45.692 45.100 0.056 0.000 0.729 385 G HN 0.507 nan 8.290 nan 0.000 0.516 386 M N 1.233 120.880 119.600 0.078 0.000 2.248 386 M HA 0.588 5.072 4.480 0.007 0.000 0.337 386 M C -0.159 176.237 176.300 0.160 0.000 1.121 386 M CA -0.536 54.830 55.300 0.111 0.000 1.155 386 M CB 0.465 33.107 32.600 0.071 0.000 1.514 386 M HN 0.353 nan 8.290 nan 0.000 0.452 387 F N 5.829 125.802 119.950 0.038 0.000 2.421 387 F HA 0.644 5.176 4.527 0.007 0.000 0.337 387 F C -1.351 174.479 175.800 0.050 0.000 1.105 387 F CA -0.726 57.298 58.000 0.040 0.000 1.049 387 F CB 0.813 39.831 39.000 0.029 0.000 1.139 387 F HN 0.438 nan 8.300 nan 0.000 0.479 388 I N 7.314 127.443 120.570 -0.735 0.000 2.447 388 I HA 0.333 4.508 4.170 0.007 0.000 0.287 388 I C -2.537 173.135 176.117 -0.741 0.000 1.023 388 I CA -2.184 58.829 61.300 -0.479 0.000 1.083 388 I CB 1.986 39.890 38.000 -0.161 0.000 1.245 388 I HN 0.427 nan 8.210 nan 0.000 0.434 389 P HA 0.083 nan 4.420 nan 0.000 0.274 389 P C -0.786 176.413 177.300 -0.167 0.000 1.231 389 P CA -0.555 62.431 63.100 -0.191 0.000 0.790 389 P CB 0.622 32.338 31.700 0.027 0.000 0.951 390 K N 1.701 122.025 120.400 -0.128 0.000 2.401 390 K HA 0.282 4.607 4.320 0.007 0.000 0.278 390 K C 1.025 177.580 176.600 -0.075 0.000 1.018 390 K CA 0.747 56.965 56.287 -0.115 0.000 0.981 390 K CB -0.685 31.764 32.500 -0.086 0.000 0.933 390 K HN 0.726 nan 8.250 nan 0.000 0.477 391 G N 1.928 110.684 108.800 -0.074 0.000 2.213 391 G HA2 -0.238 3.726 3.960 0.007 0.000 0.236 391 G HA3 -0.238 3.726 3.960 0.007 0.000 0.236 391 G C -0.064 174.815 174.900 -0.035 0.000 0.991 391 G CA 0.016 45.090 45.100 -0.043 0.000 0.629 391 G HN 0.554 nan 8.290 nan 0.000 0.517 392 V N 1.474 121.360 119.914 -0.046 0.000 2.715 392 V HA 0.421 4.545 4.120 0.007 0.000 0.299 392 V C 1.071 177.158 176.094 -0.012 0.000 1.054 392 V CA -0.251 62.030 62.300 -0.032 0.000 1.077 392 V CB 1.739 33.547 31.823 -0.025 0.000 0.972 392 V HN 0.274 nan 8.190 nan 0.000 0.484 393 V N 5.906 125.804 119.914 -0.026 0.000 2.406 393 V HA 0.247 4.371 4.120 0.007 0.000 0.272 393 V C 0.090 176.145 176.094 -0.064 0.000 1.043 393 V CA -0.351 61.931 62.300 -0.032 0.000 0.915 393 V CB 1.534 33.327 31.823 -0.050 0.000 0.988 393 V HN 0.605 nan 8.190 nan 0.000 0.466 394 V N 6.680 126.576 119.914 -0.031 0.000 2.407 394 V HA 0.449 4.573 4.120 0.007 0.000 0.278 394 V C 0.160 176.165 176.094 -0.148 0.000 1.037 394 V CA -0.297 61.941 62.300 -0.102 0.000 0.900 394 V CB 1.419 33.184 31.823 -0.097 0.000 0.983 394 V HN 0.813 nan 8.190 nan 0.000 0.459 395 M N 6.543 126.023 119.600 -0.200 0.000 2.465 395 M HA 0.612 5.096 4.480 0.007 0.000 0.316 395 M C -1.488 174.694 176.300 -0.198 0.000 1.121 395 M CA -0.571 54.629 55.300 -0.166 0.000 0.934 395 M CB 1.867 34.401 32.600 -0.109 0.000 1.692 395 M HN 0.511 nan 8.290 nan 0.000 0.444 396 I N 7.220 127.703 120.570 -0.146 0.000 2.354 396 I HA 0.323 4.497 4.170 0.007 0.000 0.286 396 I C -1.957 174.114 176.117 -0.077 0.000 1.007 396 I CA -1.605 59.613 61.300 -0.137 0.000 1.167 396 I CB 1.790 39.721 38.000 -0.117 0.000 1.320 396 I HN 0.407 nan 8.210 nan 0.000 0.458 397 P HA 0.139 nan 4.420 nan 0.000 0.244 397 P C 0.432 177.741 177.300 0.015 0.000 1.769 397 P CA -0.033 63.097 63.100 0.049 0.000 1.102 397 P CB 0.654 32.444 31.700 0.151 0.000 1.937 398 S N 1.440 117.101 115.700 -0.064 0.000 2.365 398 S HA -0.234 4.240 4.470 0.007 0.000 0.225 398 S C 1.574 175.928 174.600 -0.411 0.000 1.039 398 S CA 1.176 59.221 58.200 -0.258 0.000 1.033 398 S CB -1.268 61.737 63.200 -0.325 0.000 0.887 398 S HN 0.405 nan 8.310 nan 0.000 0.447 399 Y N 2.368 122.483 120.300 -0.309 0.000 2.114 399 Y HA -0.267 4.287 4.550 0.007 0.000 0.282 399 Y C 2.484 178.320 175.900 -0.106 0.000 1.165 399 Y CA 1.344 59.302 58.100 -0.236 0.000 1.148 399 Y CB -0.815 37.566 38.460 -0.133 0.000 0.972 399 Y HN 0.219 nan 8.280 nan 0.000 0.504 400 A N -0.004 122.940 122.820 0.207 0.000 1.902 400 A HA -0.139 4.186 4.320 0.007 0.000 0.217 400 A C 2.260 179.955 177.584 0.186 0.000 1.181 400 A CA 1.780 53.945 52.037 0.213 0.000 0.623 400 A CB -1.087 18.072 19.000 0.266 0.000 0.818 400 A HN 0.559 nan 8.150 nan 0.000 0.443 401 L N -1.473 119.844 121.223 0.156 0.000 2.217 401 L HA -0.144 4.200 4.340 0.007 0.000 0.211 401 L C 2.257 179.396 176.870 0.448 0.000 1.107 401 L CA 1.066 56.075 54.840 0.281 0.000 0.783 401 L CB -0.705 41.468 42.059 0.190 0.000 0.919 401 L HN 0.539 nan 8.230 nan 0.000 0.442 402 H N -0.231 118.868 119.070 0.048 0.000 2.545 402 H HA -0.003 4.557 4.556 0.007 0.000 0.282 402 H C 1.419 176.396 175.328 -0.586 0.000 1.020 402 H CA 0.303 56.184 56.048 -0.277 0.000 1.243 402 H CB 0.317 29.856 29.762 -0.372 0.000 1.377 402 H HN 0.271 nan 8.280 nan 0.000 0.581 403 R N 0.542 120.980 120.500 -0.103 0.000 2.543 403 R HA 0.029 4.373 4.340 0.007 0.000 0.323 403 R C -0.350 176.034 176.300 0.141 0.000 1.002 403 R CA -0.210 55.829 56.100 -0.101 0.000 1.106 403 R CB 0.691 30.892 30.300 -0.165 0.000 1.280 403 R HN 0.090 nan 8.270 nan 0.000 0.549 404 D N 1.559 122.183 120.400 0.373 0.000 2.339 404 D HA 0.066 4.710 4.640 0.007 0.000 0.256 404 D C -1.719 174.808 176.300 0.379 0.000 1.214 404 D CA -2.308 51.939 54.000 0.412 0.000 0.877 404 D CB 1.677 42.832 40.800 0.592 0.000 1.111 404 D HN -0.118 nan 8.370 nan 0.000 0.478 405 P HA -0.128 nan 4.420 nan 0.000 0.221 405 P C 1.083 178.382 177.300 -0.002 0.000 1.145 405 P CA 1.008 64.162 63.100 0.090 0.000 0.795 405 P CB 0.210 31.923 31.700 0.021 0.000 0.775 406 K N -1.443 118.912 120.400 -0.075 0.000 2.283 406 K HA -0.122 4.202 4.320 0.007 0.000 0.202 406 K C 0.824 177.081 176.600 -0.571 0.000 1.048 406 K CA 1.256 57.340 56.287 -0.338 0.000 0.948 406 K CB -0.109 32.116 32.500 -0.457 0.000 0.742 406 K HN 0.209 nan 8.250 nan 0.000 0.458 407 Y N -2.167 118.058 120.300 -0.124 0.000 2.430 407 Y HA 0.184 4.738 4.550 0.006 0.000 0.254 407 Y C -0.485 174.967 175.900 -0.747 0.000 1.088 407 Y CA -0.847 56.969 58.100 -0.473 0.000 1.267 407 Y CB 0.716 38.808 38.460 -0.614 0.000 1.204 407 Y HN -0.004 nan 8.280 nan 0.000 0.515 408 W N 0.615 121.940 121.300 0.042 0.000 2.957 408 W HA 0.481 5.145 4.660 0.007 0.000 0.336 408 W C -0.599 175.883 176.519 -0.062 0.000 1.087 408 W CA -1.439 55.879 57.345 -0.045 0.000 1.235 408 W CB 0.814 30.238 29.460 -0.059 0.000 1.399 408 W HN -0.295 nan 8.180 nan 0.000 0.480 409 T N -1.034 113.590 114.554 0.117 0.000 2.832 409 T HA 0.298 4.652 4.350 0.007 0.000 0.296 409 T C 0.209 174.939 174.700 0.051 0.000 0.968 409 T CA -0.433 61.694 62.100 0.046 0.000 1.107 409 T CB 0.988 69.855 68.868 -0.002 0.000 0.916 409 T HN 0.626 nan 8.240 nan 0.000 0.517 410 E N 2.272 122.492 120.200 0.032 0.000 2.222 410 E HA -0.146 4.208 4.350 0.007 0.000 0.189 410 E C -1.567 175.038 176.600 0.009 0.000 1.415 410 E CA 0.206 56.616 56.400 0.017 0.000 0.689 410 E CB -0.664 29.040 29.700 0.007 0.000 1.107 410 E HN 0.681 nan 8.360 nan 0.000 0.350 411 P HA -0.214 nan 4.420 nan 0.000 0.216 411 P C 1.038 178.267 177.300 -0.119 0.000 1.150 411 P CA 1.278 64.347 63.100 -0.053 0.000 0.843 411 P CB 0.221 31.914 31.700 -0.012 0.000 0.787 412 E N 0.026 120.186 120.200 -0.066 0.000 2.204 412 E HA -0.053 4.301 4.350 0.007 0.000 0.194 412 E C 0.745 177.332 176.600 -0.022 0.000 0.989 412 E CA 0.755 57.120 56.400 -0.059 0.000 0.824 412 E CB -0.113 29.576 29.700 -0.018 0.000 0.756 412 E HN 0.405 nan 8.360 nan 0.000 0.477 413 K N 0.957 121.354 120.400 -0.006 0.000 2.298 413 K HA 0.075 4.399 4.320 0.007 0.000 0.280 413 K C -0.107 176.508 176.600 0.025 0.000 1.032 413 K CA -0.388 55.924 56.287 0.041 0.000 0.958 413 K CB 0.490 33.008 32.500 0.030 0.000 0.978 413 K HN -0.081 nan 8.250 nan 0.000 0.472 414 F N 5.020 124.921 119.950 -0.082 0.000 2.423 414 F HA 0.187 4.716 4.527 0.004 0.000 0.356 414 F C -0.587 175.100 175.800 -0.188 0.000 1.170 414 F CA -0.488 57.398 58.000 -0.190 0.000 1.163 414 F CB -0.084 38.709 39.000 -0.345 0.000 1.318 414 F HN 0.281 nan 8.300 nan 0.000 0.569 415 L N 9.261 130.188 121.223 -0.494 0.000 2.433 415 L HA 0.303 4.647 4.340 0.007 0.000 0.256 415 L C -1.822 174.801 176.870 -0.413 0.000 1.063 415 L CA -1.652 52.961 54.840 -0.378 0.000 0.922 415 L CB 1.377 43.335 42.059 -0.168 0.000 1.238 415 L HN 0.351 nan 8.230 nan 0.000 0.466 416 P HA -0.212 nan 4.420 nan 0.000 0.218 416 P C 1.258 178.492 177.300 -0.108 0.000 1.146 416 P CA 1.064 63.933 63.100 -0.385 0.000 0.820 416 P CB 0.322 31.724 31.700 -0.496 0.000 0.778 417 E N -0.443 119.716 120.200 -0.069 0.000 2.209 417 E HA -0.196 4.158 4.350 0.007 0.000 0.196 417 E C 1.932 178.495 176.600 -0.062 0.000 0.993 417 E CA 0.917 57.310 56.400 -0.012 0.000 0.819 417 E CB -0.334 29.358 29.700 -0.014 0.000 0.745 417 E HN 0.327 nan 8.360 nan 0.000 0.477 418 R N -0.668 119.749 120.500 -0.137 0.000 2.133 418 R HA -0.151 4.193 4.340 0.007 0.000 0.247 418 R C 1.480 177.524 176.300 -0.428 0.000 1.151 418 R CA 1.285 57.206 56.100 -0.299 0.000 0.971 418 R CB -0.291 29.740 30.300 -0.448 0.000 0.866 418 R HN 0.121 nan 8.270 nan 0.000 0.447 419 F N 0.590 120.474 119.950 -0.110 0.000 2.645 419 F HA 0.132 4.662 4.527 0.005 0.000 0.300 419 F C 0.838 176.600 175.800 -0.063 0.000 1.115 419 F CA -0.534 57.406 58.000 -0.100 0.000 1.355 419 F CB 0.105 39.020 39.000 -0.142 0.000 1.026 419 F HN -0.106 nan 8.300 nan 0.000 0.536 420 S N -0.878 114.860 115.700 0.063 0.000 2.603 420 S HA 0.151 4.626 4.470 0.007 0.000 0.268 420 S C 1.408 176.026 174.600 0.029 0.000 1.317 420 S CA -0.751 57.484 58.200 0.058 0.000 1.012 420 S CB 1.479 64.704 63.200 0.042 0.000 0.926 420 S HN 0.195 nan 8.310 nan 0.000 0.539 421 K N 1.549 121.968 120.400 0.030 0.000 2.160 421 K HA -0.174 4.151 4.320 0.007 0.000 0.206 421 K C 1.984 178.582 176.600 -0.003 0.000 1.047 421 K CA 1.988 58.285 56.287 0.016 0.000 0.930 421 K CB -0.434 32.075 32.500 0.015 0.000 0.720 421 K HN 0.760 nan 8.250 nan 0.000 0.450 422 K N -0.321 120.075 120.400 -0.007 0.000 2.026 422 K HA -0.136 4.188 4.320 0.007 0.000 0.208 422 K C 1.244 177.820 176.600 -0.039 0.000 1.048 422 K CA 1.818 58.092 56.287 -0.020 0.000 0.929 422 K CB -0.041 32.448 32.500 -0.019 0.000 0.713 422 K HN 0.232 nan 8.250 nan 0.000 0.439 423 N N 0.250 118.917 118.700 -0.054 0.000 2.454 423 N HA -0.084 4.660 4.740 0.007 0.000 0.177 423 N C 1.348 176.788 175.510 -0.118 0.000 1.049 423 N CA 0.342 53.336 53.050 -0.093 0.000 0.887 423 N CB -0.057 38.359 38.487 -0.119 0.000 1.095 423 N HN 0.196 nan 8.380 nan 0.000 0.446 424 K N 1.410 121.754 120.400 -0.093 0.000 2.169 424 K HA -0.220 4.104 4.320 0.007 0.000 0.213 424 K C 0.153 176.708 176.600 -0.076 0.000 1.050 424 K CA 1.932 58.175 56.287 -0.072 0.000 0.935 424 K CB -0.037 32.475 32.500 0.020 0.000 0.722 424 K HN 0.065 nan 8.250 nan 0.000 0.468 425 D N 0.214 120.577 120.400 -0.061 0.000 2.363 425 D HA -0.071 4.573 4.640 0.007 0.000 0.226 425 D C 0.545 176.797 176.300 -0.080 0.000 1.020 425 D CA 0.745 54.713 54.000 -0.054 0.000 0.892 425 D CB -0.198 40.582 40.800 -0.033 0.000 0.900 425 D HN 0.574 nan 8.370 nan 0.000 0.531 426 N N -0.000 118.626 118.700 -0.123 0.000 2.251 426 N HA 0.074 4.818 4.740 0.007 0.000 0.217 426 N C -0.061 175.317 175.510 -0.220 0.000 1.124 426 N CA -0.139 52.825 53.050 -0.143 0.000 0.843 426 N CB 0.146 38.547 38.487 -0.142 0.000 1.024 426 N HN 0.039 nan 8.380 nan 0.000 0.501 427 I N 0.497 120.924 120.570 -0.239 0.000 2.336 427 I HA 0.099 4.273 4.170 0.007 0.000 0.292 427 I C -0.006 175.989 176.117 -0.204 0.000 0.991 427 I CA -0.807 60.284 61.300 -0.348 0.000 1.227 427 I CB 1.033 38.830 38.000 -0.338 0.000 1.366 427 I HN 0.158 nan 8.210 nan 0.000 0.466 428 D N 9.509 129.770 120.400 -0.231 0.000 2.401 428 D HA 0.043 4.687 4.640 0.007 0.000 0.254 428 D C -1.374 174.870 176.300 -0.093 0.000 1.192 428 D CA -1.296 52.627 54.000 -0.128 0.000 0.885 428 D CB 1.574 42.260 40.800 -0.190 0.000 1.147 428 D HN 0.325 nan 8.370 nan 0.000 0.478 429 P HA -0.168 nan 4.420 nan 0.000 0.223 429 P C 0.496 177.500 177.300 -0.493 0.000 1.144 429 P CA 1.116 64.070 63.100 -0.244 0.000 0.783 429 P CB 0.020 31.547 31.700 -0.288 0.000 0.771 430 Y N -1.732 118.552 120.300 -0.027 0.000 2.467 430 Y HA 0.169 4.723 4.550 0.007 0.000 0.250 430 Y C 2.317 178.185 175.900 -0.054 0.000 1.155 430 Y CA -0.317 57.759 58.100 -0.040 0.000 1.249 430 Y CB 0.146 38.570 38.460 -0.060 0.000 1.146 430 Y HN -0.189 nan 8.280 nan 0.000 0.524 431 I N -1.148 119.419 120.570 -0.005 0.000 2.628 431 I HA -0.154 4.020 4.170 0.007 0.000 0.255 431 I C 0.188 176.470 176.117 0.275 0.000 1.119 431 I CA 0.920 62.213 61.300 -0.011 0.000 1.448 431 I CB -0.532 37.261 38.000 -0.345 0.000 1.133 431 I HN 0.088 nan 8.210 nan 0.000 0.438 432 Y N 2.827 123.216 120.300 0.147 0.000 2.593 432 Y HA 0.296 4.851 4.550 0.007 0.000 0.331 432 Y C 0.068 176.045 175.900 0.128 0.000 0.986 432 Y CA -0.509 57.713 58.100 0.204 0.000 1.262 432 Y CB 0.482 39.112 38.460 0.282 0.000 1.098 432 Y HN 0.053 nan 8.280 nan 0.000 0.506 433 T N 4.021 118.471 114.554 -0.172 0.000 3.658 433 T HA 0.231 4.585 4.350 0.007 0.000 0.245 433 T C -2.114 172.436 174.700 -0.250 0.000 1.292 433 T CA -1.648 60.316 62.100 -0.227 0.000 1.598 433 T CB 0.729 69.546 68.868 -0.085 0.000 0.861 433 T HN 0.480 nan 8.240 nan 0.000 0.663 434 P HA -0.048 nan 4.420 nan 0.000 0.224 434 P C 0.296 177.263 177.300 -0.555 0.000 1.142 434 P CA 0.708 63.527 63.100 -0.467 0.000 0.778 434 P CB -0.169 31.166 31.700 -0.609 0.000 0.764 435 F N -0.748 119.101 119.950 -0.169 0.000 2.688 435 F HA 0.423 4.953 4.527 0.006 0.000 0.310 435 F C 1.687 177.441 175.800 -0.075 0.000 1.098 435 F CA 0.568 58.506 58.000 -0.103 0.000 1.228 435 F CB 0.262 39.204 39.000 -0.096 0.000 1.042 435 F HN 0.037 nan 8.300 nan 0.000 0.557 436 G N 0.691 109.504 108.800 0.023 0.000 2.693 436 G HA2 0.024 3.988 3.960 0.007 0.000 0.226 436 G HA3 0.024 3.988 3.960 0.007 0.000 0.226 436 G C -0.404 174.516 174.900 0.033 0.000 1.354 436 G CA -0.230 44.879 45.100 0.014 0.000 0.873 436 G HN 0.507 nan 8.290 nan 0.000 0.562 437 S N -1.755 113.968 115.700 0.039 0.000 2.611 437 S HA 0.847 5.321 4.470 0.007 0.000 0.268 437 S C 0.517 175.156 174.600 0.064 0.000 1.156 437 S CA 1.245 59.480 58.200 0.057 0.000 0.817 437 S CB 0.986 64.235 63.200 0.083 0.000 1.122 437 S HN 3.111 nan 8.310 nan 0.000 0.466 438 G N 2.556 111.404 108.800 0.079 0.000 2.741 438 G HA2 -0.133 3.831 3.960 0.007 0.000 0.222 438 G HA3 -0.133 3.831 3.960 0.007 0.000 0.222 438 G C -2.297 172.639 174.900 0.059 0.000 1.364 438 G CA -0.074 45.058 45.100 0.053 0.000 0.866 438 G HN 0.627 nan 8.290 nan 0.000 0.555 439 P HA -0.041 nan 4.420 nan 0.000 0.218 439 P C 1.499 178.988 177.300 0.315 0.000 1.146 439 P CA 1.414 64.595 63.100 0.134 0.000 0.813 439 P CB 0.001 31.663 31.700 -0.064 0.000 0.778 440 R N -0.605 119.987 120.500 0.154 0.000 2.515 440 R HA 0.122 4.466 4.340 0.007 0.000 0.294 440 R C 0.595 176.965 176.300 0.117 0.000 1.021 440 R CA -0.275 55.909 56.100 0.140 0.000 1.081 440 R CB -0.559 29.617 30.300 -0.206 0.000 1.263 440 R HN 0.345 nan 8.270 nan 0.000 0.557 441 N N 0.294 119.073 118.700 0.131 0.000 2.317 441 N HA -0.096 4.648 4.740 0.007 0.000 0.245 441 N C 0.042 175.640 175.510 0.146 0.000 1.294 441 N CA -0.367 52.751 53.050 0.114 0.000 0.924 441 N CB 0.414 38.961 38.487 0.100 0.000 1.186 441 N HN -0.059 nan 8.380 nan 0.000 0.495 442 C N 1.594 120.987 119.300 0.154 0.000 2.662 442 C HA 0.091 4.555 4.460 0.007 0.000 0.402 442 C C 2.143 177.211 174.990 0.130 0.000 1.397 442 C CA -0.596 58.522 59.018 0.166 0.000 1.575 442 C CB -2.255 25.662 27.740 0.295 0.000 2.406 442 C HN 0.715 nan 8.230 nan 0.000 0.609 443 I N 4.505 125.165 120.570 0.150 0.000 2.830 443 I HA 0.049 4.223 4.170 0.007 0.000 0.263 443 I C 1.905 178.132 176.117 0.183 0.000 1.230 443 I CA 1.574 62.989 61.300 0.192 0.000 1.480 443 I CB -0.008 38.152 38.000 0.267 0.000 1.095 443 I HN 0.906 nan 8.210 nan 0.000 0.455 444 G N 0.038 108.858 108.800 0.034 0.000 3.337 444 G HA2 -0.010 3.954 3.960 0.007 0.000 0.246 444 G HA3 -0.010 3.954 3.960 0.007 0.000 0.246 444 G C 1.303 176.091 174.900 -0.187 0.000 1.131 444 G CA -0.255 44.737 45.100 -0.180 0.000 0.773 444 G HN 0.288 nan 8.290 nan 0.000 0.544 445 M N 0.448 119.944 119.600 -0.175 0.000 2.082 445 M HA -0.140 4.344 4.480 0.007 0.000 0.258 445 M C 2.625 178.633 176.300 -0.487 0.000 1.069 445 M CA 1.569 56.560 55.300 -0.516 0.000 1.102 445 M CB -0.093 32.033 32.600 -0.791 0.000 1.336 445 M HN 0.190 nan 8.290 nan 0.000 0.404 446 R N -0.796 119.516 120.500 -0.313 0.000 2.075 446 R HA -0.144 4.200 4.340 0.007 0.000 0.232 446 R C 2.177 178.340 176.300 -0.230 0.000 1.126 446 R CA 1.832 57.792 56.100 -0.233 0.000 0.963 446 R CB -0.789 29.456 30.300 -0.090 0.000 0.858 446 R HN 0.481 nan 8.270 nan 0.000 0.435 447 F N 1.767 121.438 119.950 -0.465 0.000 2.075 447 F HA -0.185 4.347 4.527 0.008 0.000 0.297 447 F C 2.367 177.984 175.800 -0.305 0.000 1.113 447 F CA 1.559 59.258 58.000 -0.502 0.000 1.218 447 F CB -0.367 37.950 39.000 -1.138 0.000 0.984 447 F HN -0.021 nan 8.300 nan 0.000 0.472 448 A N 0.972 123.638 122.820 -0.257 0.000 1.908 448 A HA -0.170 4.155 4.320 0.007 0.000 0.218 448 A C 2.306 179.760 177.584 -0.217 0.000 1.181 448 A CA 2.012 53.932 52.037 -0.194 0.000 0.627 448 A CB -1.288 17.752 19.000 0.067 0.000 0.818 448 A HN 0.550 nan 8.150 nan 0.000 0.445 449 L N -1.495 119.598 121.223 -0.216 0.000 2.017 449 L HA -0.187 4.157 4.340 0.007 0.000 0.208 449 L C 2.853 179.593 176.870 -0.216 0.000 1.073 449 L CA 1.809 56.540 54.840 -0.181 0.000 0.745 449 L CB -0.433 41.492 42.059 -0.223 0.000 0.894 449 L HN 0.565 nan 8.230 nan 0.000 0.432 450 M N -0.089 119.343 119.600 -0.280 0.000 2.086 450 M HA -0.253 4.231 4.480 0.007 0.000 0.261 450 M C 2.073 178.224 176.300 -0.249 0.000 1.067 450 M CA 1.974 57.114 55.300 -0.267 0.000 1.116 450 M CB -0.327 32.116 32.600 -0.262 0.000 1.348 450 M HN 0.316 nan 8.290 nan 0.000 0.407 451 N N -0.215 118.246 118.700 -0.398 0.000 2.058 451 N HA -0.197 4.547 4.740 0.007 0.000 0.191 451 N C 1.795 177.253 175.510 -0.087 0.000 1.037 451 N CA 1.711 54.571 53.050 -0.316 0.000 0.848 451 N CB -0.038 38.057 38.487 -0.653 0.000 1.021 451 N HN 0.390 nan 8.380 nan 0.000 0.422 452 M N 0.628 120.158 119.600 -0.116 0.000 2.117 452 M HA -0.148 4.336 4.480 0.007 0.000 0.262 452 M C 2.083 178.337 176.300 -0.076 0.000 1.065 452 M CA 1.520 56.780 55.300 -0.065 0.000 1.114 452 M CB -0.188 32.363 32.600 -0.081 0.000 1.361 452 M HN 0.103 nan 8.290 nan 0.000 0.408 453 K N 0.108 120.451 120.400 -0.095 0.000 2.057 453 K HA -0.142 4.182 4.320 0.007 0.000 0.207 453 K C 1.847 178.413 176.600 -0.056 0.000 1.049 453 K CA 0.994 57.230 56.287 -0.086 0.000 0.931 453 K CB -0.213 32.223 32.500 -0.106 0.000 0.714 453 K HN 0.108 nan 8.250 nan 0.000 0.440 454 L N 0.719 121.918 121.223 -0.041 0.000 2.131 454 L HA -0.131 4.213 4.340 0.007 0.000 0.210 454 L C 2.129 179.016 176.870 0.029 0.000 1.092 454 L CA 1.579 56.425 54.840 0.009 0.000 0.759 454 L CB -0.771 41.314 42.059 0.042 0.000 0.903 454 L HN 0.134 nan 8.230 nan 0.000 0.435 455 A N -1.665 121.159 122.820 0.006 0.000 1.898 455 A HA -0.071 4.254 4.320 0.007 0.000 0.214 455 A C 2.045 179.604 177.584 -0.042 0.000 1.183 455 A CA 0.884 52.865 52.037 -0.093 0.000 0.622 455 A CB -0.548 18.321 19.000 -0.218 0.000 0.824 455 A HN 0.280 nan 8.150 nan 0.000 0.444 456 L N 0.194 121.383 121.223 -0.055 0.000 2.083 456 L HA -0.135 4.209 4.340 0.007 0.000 0.209 456 L C 2.361 179.217 176.870 -0.024 0.000 1.083 456 L CA 1.377 56.179 54.840 -0.064 0.000 0.752 456 L CB -0.976 41.024 42.059 -0.099 0.000 0.899 456 L HN 0.399 nan 8.230 nan 0.000 0.433 457 I N -1.177 119.383 120.570 -0.016 0.000 2.113 457 I HA -0.297 3.877 4.170 0.007 0.000 0.238 457 I C 2.590 178.716 176.117 0.014 0.000 1.070 457 I CA 0.880 62.179 61.300 -0.002 0.000 1.332 457 I CB -0.324 37.675 38.000 -0.003 0.000 1.044 457 I HN 0.214 nan 8.210 nan 0.000 0.402 458 R N 0.519 121.034 120.500 0.025 0.000 2.091 458 R HA -0.114 4.230 4.340 0.007 0.000 0.238 458 R C 2.258 178.603 176.300 0.075 0.000 1.136 458 R CA 1.111 57.234 56.100 0.038 0.000 0.959 458 R CB -1.160 29.170 30.300 0.051 0.000 0.856 458 R HN 0.286 nan 8.270 nan 0.000 0.437 459 V N 1.063 121.056 119.914 0.130 0.000 2.307 459 V HA -0.189 3.935 4.120 0.007 0.000 0.245 459 V C 2.258 178.509 176.094 0.260 0.000 1.045 459 V CA 1.338 63.818 62.300 0.300 0.000 1.024 459 V CB -0.377 31.619 31.823 0.288 0.000 0.651 459 V HN 0.091 nan 8.190 nan 0.000 0.449 460 L N 0.365 121.649 121.223 0.102 0.000 2.217 460 L HA -0.094 4.250 4.340 0.007 0.000 0.211 460 L C 2.185 179.071 176.870 0.028 0.000 1.107 460 L CA 1.496 56.376 54.840 0.066 0.000 0.783 460 L CB -0.829 41.239 42.059 0.015 0.000 0.919 460 L HN 0.614 nan 8.230 nan 0.000 0.442 461 Q N -1.993 117.802 119.800 -0.009 0.000 2.244 461 Q HA 0.120 4.464 4.340 0.007 0.000 0.239 461 Q C 0.259 176.177 176.000 -0.137 0.000 0.890 461 Q CA 0.178 55.953 55.803 -0.048 0.000 0.964 461 Q CB -0.007 28.711 28.738 -0.034 0.000 1.076 461 Q HN 0.325 nan 8.270 nan 0.000 0.447 462 N N -0.930 117.632 118.700 -0.231 0.000 1.895 462 N HA 0.174 4.918 4.740 0.007 0.000 0.243 462 N C -1.073 173.903 175.510 -0.889 0.000 1.350 462 N CA 0.288 52.964 53.050 -0.623 0.000 0.789 462 N CB 0.815 38.755 38.487 -0.911 0.000 1.195 462 N HN 0.116 nan 8.380 nan 0.000 0.489 463 F N 0.395 120.418 119.950 0.122 0.000 2.869 463 F HA 0.627 5.155 4.527 0.002 0.000 0.325 463 F C -0.344 175.591 175.800 0.224 0.000 1.184 463 F CA -0.711 57.394 58.000 0.175 0.000 0.951 463 F CB 1.500 40.664 39.000 0.273 0.000 1.421 463 F HN -0.412 nan 8.300 nan 0.000 0.501 464 S N 0.096 116.113 115.700 0.529 0.000 2.546 464 S HA 0.645 5.119 4.470 0.007 0.000 0.272 464 S C -1.554 173.383 174.600 0.561 0.000 1.140 464 S CA -0.728 57.731 58.200 0.431 0.000 0.920 464 S CB 1.229 64.564 63.200 0.226 0.000 1.083 464 S HN 0.419 nan 8.310 nan 0.000 0.476 465 F N 2.150 122.139 119.950 0.065 0.000 2.450 465 F HA 0.608 5.135 4.527 0.000 0.000 0.332 465 F C 0.582 176.383 175.800 0.001 0.000 1.093 465 F CA -1.001 57.015 58.000 0.027 0.000 1.003 465 F CB 1.282 40.295 39.000 0.022 0.000 1.151 465 F HN 0.085 nan 8.300 nan 0.000 0.474 466 K N 3.167 123.638 120.400 0.119 0.000 2.422 466 K HA 0.412 4.737 4.320 0.007 0.000 0.251 466 K C -2.866 173.742 176.600 0.012 0.000 0.933 466 K CA -2.105 54.211 56.287 0.047 0.000 0.798 466 K CB 2.303 34.815 32.500 0.019 0.000 1.238 466 K HN 0.211 nan 8.250 nan 0.000 0.428 467 P HA 0.166 nan 4.420 nan 0.000 0.275 467 P C -0.042 177.247 177.300 -0.017 0.000 1.227 467 P CA -0.349 62.739 63.100 -0.019 0.000 0.781 467 P CB 0.608 32.278 31.700 -0.049 0.000 0.906 468 C N 1.873 121.166 119.300 -0.013 0.000 2.803 468 C HA 0.481 4.945 4.460 0.007 0.000 0.389 468 C C 2.134 177.118 174.990 -0.010 0.000 1.433 468 C CA -0.772 58.236 59.018 -0.017 0.000 1.714 468 C CB 0.732 28.455 27.740 -0.029 0.000 2.106 468 C HN 0.650 nan 8.230 nan 0.000 0.480 469 K N 0.365 120.758 120.400 -0.012 0.000 2.074 469 K HA -0.183 4.141 4.320 0.007 0.000 0.209 469 K C 1.505 178.103 176.600 -0.003 0.000 1.048 469 K CA 2.486 58.768 56.287 -0.007 0.000 0.926 469 K CB -0.150 32.344 32.500 -0.010 0.000 0.713 469 K HN 0.778 nan 8.250 nan 0.000 0.444 470 E N 0.168 120.364 120.200 -0.006 0.000 2.511 470 E HA -0.001 4.354 4.350 0.007 0.000 0.196 470 E C -0.308 176.295 176.600 0.005 0.000 1.066 470 E CA 0.323 56.721 56.400 -0.004 0.000 0.871 470 E CB 0.414 30.107 29.700 -0.012 0.000 0.863 470 E HN 0.136 nan 8.360 nan 0.000 0.520 471 T N 1.515 116.079 114.554 0.016 0.000 2.870 471 T HA 0.024 4.378 4.350 0.007 0.000 0.300 471 T C -0.001 174.734 174.700 0.059 0.000 0.989 471 T CA -0.197 61.931 62.100 0.046 0.000 1.139 471 T CB 0.771 69.671 68.868 0.052 0.000 0.920 471 T HN 0.095 nan 8.240 nan 0.000 0.537 472 Q N 4.044 123.888 119.800 0.073 0.000 2.337 472 Q HA 0.453 4.797 4.340 0.007 0.000 0.255 472 Q C -1.146 174.938 176.000 0.140 0.000 0.997 472 Q CA -0.226 55.615 55.803 0.063 0.000 0.925 472 Q CB 0.135 28.877 28.738 0.006 0.000 1.212 472 Q HN 0.634 nan 8.270 nan 0.000 0.436 473 I N 5.779 126.421 120.570 0.119 0.000 2.512 473 I HA 0.369 4.543 4.170 0.007 0.000 0.287 473 I C -2.020 174.155 176.117 0.096 0.000 1.069 473 I CA -2.194 59.198 61.300 0.153 0.000 1.056 473 I CB 1.846 39.910 38.000 0.106 0.000 1.229 473 I HN 0.632 nan 8.210 nan 0.000 0.429 474 P HA 0.273 nan 4.420 nan 0.000 0.272 474 P C -0.598 176.789 177.300 0.146 0.000 1.230 474 P CA -0.560 62.641 63.100 0.168 0.000 0.788 474 P CB 0.774 32.554 31.700 0.133 0.000 0.949 475 L N 1.985 123.304 121.223 0.161 0.000 2.416 475 L HA 0.199 4.544 4.340 0.007 0.000 0.272 475 L C -0.066 176.822 176.870 0.030 0.000 1.161 475 L CA -0.048 54.750 54.840 -0.071 0.000 0.845 475 L CB 0.241 41.957 42.059 -0.571 0.000 1.119 475 L HN 0.347 nan 8.230 nan 0.000 0.464 476 K N 6.180 126.576 120.400 -0.006 0.000 2.376 476 K HA 0.460 4.784 4.320 0.007 0.000 0.257 476 K C -1.110 175.501 176.600 0.018 0.000 0.939 476 K CA -0.670 55.635 56.287 0.029 0.000 0.809 476 K CB 2.069 34.576 32.500 0.012 0.000 1.121 476 K HN 0.519 nan 8.250 nan 0.000 0.425 477 L N 1.821 123.077 121.223 0.055 0.000 2.418 477 L HA 0.215 4.560 4.340 0.007 0.000 0.265 477 L C 0.908 177.772 176.870 -0.009 0.000 1.143 477 L CA -0.402 54.464 54.840 0.043 0.000 0.809 477 L CB 1.058 43.153 42.059 0.059 0.000 1.124 477 L HN 0.694 nan 8.230 nan 0.000 0.456 478 S N 1.753 117.448 115.700 -0.009 0.000 2.617 478 S HA 0.336 4.810 4.470 0.007 0.000 0.269 478 S C 0.420 175.000 174.600 -0.033 0.000 1.292 478 S CA -0.776 57.418 58.200 -0.011 0.000 1.010 478 S CB 0.750 63.954 63.200 0.007 0.000 0.944 478 S HN 0.543 nan 8.310 nan 0.000 0.536 479 L N 2.201 123.419 121.223 -0.008 0.000 2.718 479 L HA 0.272 4.616 4.340 0.007 0.000 0.242 479 L C 1.606 178.536 176.870 0.099 0.000 1.203 479 L CA -0.410 54.428 54.840 -0.002 0.000 1.011 479 L CB -1.563 40.520 42.059 0.039 0.000 1.250 479 L HN 0.936 nan 8.230 nan 0.000 0.437 480 G N -0.091 108.752 108.800 0.071 0.000 2.447 480 G HA2 0.242 4.206 3.960 0.007 0.000 0.269 480 G HA3 0.242 4.206 3.960 0.007 0.000 0.269 480 G C 0.985 175.991 174.900 0.177 0.000 1.455 480 G CA 0.307 45.475 45.100 0.114 0.000 1.061 480 G HN 0.285 nan 8.290 nan 0.000 0.545 481 G N -1.705 107.170 108.800 0.125 0.000 2.743 481 G HA2 0.346 4.310 3.960 0.007 0.000 0.206 481 G HA3 0.346 4.310 3.960 0.007 0.000 0.206 481 G C 0.319 175.238 174.900 0.032 0.000 1.115 481 G CA -0.121 45.029 45.100 0.083 0.000 0.782 481 G HN 0.413 nan 8.290 nan 0.000 0.524 482 L N 1.182 122.427 121.223 0.035 0.000 2.334 482 L HA 0.612 4.956 4.340 0.007 0.000 0.276 482 L C -0.517 176.386 176.870 0.055 0.000 1.014 482 L CA -1.214 53.654 54.840 0.046 0.000 0.815 482 L CB 2.300 44.412 42.059 0.089 0.000 1.268 482 L HN -0.009 nan 8.230 nan 0.000 0.428 483 L N 4.687 125.940 121.223 0.050 0.000 2.745 483 L HA 0.033 4.377 4.340 0.007 0.000 0.273 483 L C -0.773 176.177 176.870 0.133 0.000 1.156 483 L CA 1.379 56.255 54.840 0.060 0.000 0.982 483 L CB -0.525 41.548 42.059 0.024 0.000 1.295 483 L HN 0.610 nan 8.230 nan 0.000 0.483 484 Q N 5.486 125.363 119.800 0.129 0.000 2.327 484 Q HA 0.392 4.736 4.340 0.007 0.000 0.265 484 Q C -2.589 173.449 176.000 0.063 0.000 0.993 484 Q CA -1.675 54.190 55.803 0.103 0.000 0.885 484 Q CB 2.019 30.780 28.738 0.037 0.000 1.379 484 Q HN 0.360 nan 8.270 nan 0.000 0.408 485 P HA 0.007 nan 4.420 nan 0.000 0.274 485 P C 0.210 177.472 177.300 -0.063 0.000 1.237 485 P CA -0.021 63.042 63.100 -0.062 0.000 0.793 485 P CB 0.857 32.420 31.700 -0.228 0.000 0.977 486 E N 1.219 121.389 120.200 -0.049 0.000 2.026 486 E HA -0.178 4.176 4.350 0.007 0.000 0.206 486 E C 0.317 176.891 176.600 -0.044 0.000 1.028 486 E CA 1.529 57.908 56.400 -0.035 0.000 0.845 486 E CB -0.095 29.589 29.700 -0.027 0.000 0.772 486 E HN 0.474 nan 8.360 nan 0.000 0.462 487 K N 1.272 121.636 120.400 -0.059 0.000 2.208 487 K HA 0.454 4.778 4.320 0.007 0.000 0.247 487 K C -2.719 173.825 176.600 -0.093 0.000 0.953 487 K CA -2.289 53.963 56.287 -0.058 0.000 0.837 487 K CB 0.706 33.181 32.500 -0.041 0.000 1.131 487 K HN -0.199 nan 8.250 nan 0.000 0.431 488 P HA -0.037 nan 4.420 nan 0.000 0.266 488 P C -0.515 176.714 177.300 -0.119 0.000 1.193 488 P CA -0.275 62.760 63.100 -0.110 0.000 0.770 488 P CB 0.340 32.001 31.700 -0.066 0.000 0.836 489 V N 4.178 123.990 119.914 -0.169 0.000 2.446 489 V HA 0.058 4.182 4.120 0.007 0.000 0.276 489 V C 0.404 176.478 176.094 -0.034 0.000 1.030 489 V CA 0.169 62.392 62.300 -0.127 0.000 1.033 489 V CB 0.537 32.239 31.823 -0.202 0.000 0.993 489 V HN 0.212 nan 8.190 nan 0.000 0.477 490 V N 7.352 127.265 119.914 -0.001 0.000 2.448 490 V HA 0.599 4.724 4.120 0.007 0.000 0.295 490 V C -0.094 176.013 176.094 0.022 0.000 1.025 490 V CA -0.454 61.848 62.300 0.003 0.000 0.859 490 V CB 1.577 33.392 31.823 -0.014 0.000 0.988 490 V HN 0.653 nan 8.190 nan 0.000 0.431 491 L N 3.161 124.387 121.223 0.006 0.000 2.359 491 L HA 0.662 5.007 4.340 0.007 0.000 0.256 491 L C -0.514 176.285 176.870 -0.119 0.000 1.026 491 L CA -0.904 53.931 54.840 -0.008 0.000 0.828 491 L CB 2.691 44.811 42.059 0.101 0.000 1.406 491 L HN 0.484 nan 8.230 nan 0.000 0.413 492 K N 0.319 120.633 120.400 -0.142 0.000 2.123 492 K HA 0.697 5.021 4.320 0.007 0.000 0.259 492 K C -1.440 174.945 176.600 -0.358 0.000 0.960 492 K CA -0.567 55.599 56.287 -0.202 0.000 0.872 492 K CB 1.991 34.422 32.500 -0.115 0.000 1.079 492 K HN 0.317 nan 8.250 nan 0.000 0.440 493 V N 3.437 123.091 119.914 -0.432 0.000 2.417 493 V HA 0.315 4.439 4.120 0.007 0.000 0.291 493 V C -0.663 175.287 176.094 -0.241 0.000 1.024 493 V CA -0.727 61.232 62.300 -0.568 0.000 0.861 493 V CB 1.486 32.804 31.823 -0.841 0.000 0.985 493 V HN 0.813 nan 8.190 nan 0.000 0.436 494 E N 1.885 122.046 120.200 -0.066 0.000 2.227 494 E HA 0.505 4.859 4.350 0.007 0.000 0.268 494 E C -0.522 176.220 176.600 0.236 0.000 0.907 494 E CA -0.460 55.978 56.400 0.064 0.000 0.786 494 E CB 2.273 32.008 29.700 0.059 0.000 1.191 494 E HN 0.635 nan 8.360 nan 0.000 0.411 495 S N 1.554 117.386 115.700 0.220 0.000 2.624 495 S HA 0.251 4.725 4.470 0.007 0.000 0.263 495 S C 0.226 174.889 174.600 0.105 0.000 1.287 495 S CA -0.483 57.849 58.200 0.221 0.000 0.990 495 S CB 0.564 63.844 63.200 0.134 0.000 0.950 495 S HN 0.337 nan 8.310 nan 0.000 0.561 496 R N 0.000 120.512 120.500 0.020 0.000 2.786 496 R HA 0.000 4.344 4.340 0.007 0.000 0.208 496 R CA 0.000 56.105 56.100 0.009 0.000 0.921 496 R CB 0.000 30.282 30.300 -0.029 0.000 0.687 496 R HN 0.000 nan 8.270 nan 0.000 0.535