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 3mzn_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLFPKITKMN VVPVAGEDGF LLNLSGGHEP WFIRCVLVLE DESGNRGVGE DATA SEQUENCE IPSSEGILNG LEKCRSLVEG ARVNEVKQVL SRARGLLAQG GPEERGRQTF DATA SEQUENCE DLRVAVHVIT AIESALFDLF GQALGMPVAD LLGQYGRQRD EVEALGYLFL DATA SEQUENCE LGDPDKTDLP YPRVADPVDA WDEVRYREAM TPEAVANLAR AAYDRYGFKD DATA SEQUENCE FKLKGGVLRG EEEADCIRAL HEAFPEARLA LDPNGAWKLD EAVRVLEPIK DATA SEQUENCE HLLSYAEDPC GQEGGFSGRE TMAEFKKRTG LPTATNMIAT DYKQLQYAVQ DATA SEQUENCE LNSVDIPLAD CHFWTMQGAV AVGELCNEWG MTWGSHSNNH FDISLAMMTH DATA SEQUENCE VAAACPGEIT AIDTHWIWQD GQRITREPFQ IRDGKLTVPK TPGLGIELDD DATA SEQUENCE DKLMEAHETY KRLDVTQRND AMAMQYLIPG WEFDPKRPAL VEGHHH 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.561 174.600 -0.065 0.000 1.055 0 S CA 0.000 58.168 58.200 -0.054 0.000 1.107 0 S CB 0.000 63.155 63.200 -0.075 0.000 0.593 1 L N 1.150 122.328 121.223 -0.075 0.000 2.250 1 L HA 0.741 5.081 4.340 0.000 0.000 0.252 1 L C -0.764 176.034 176.870 -0.121 0.000 1.054 1 L CA -1.186 53.631 54.840 -0.039 0.000 0.856 1 L CB 1.051 43.127 42.059 0.029 0.000 1.443 1 L HN 0.722 nan 8.230 nan 0.000 0.427 2 F N 1.078 121.025 119.950 -0.005 0.000 2.382 2 F HA 0.350 4.877 4.527 -0.000 0.000 0.331 2 F C -1.746 174.045 175.800 -0.015 0.000 1.121 2 F CA -1.422 56.578 58.000 0.000 0.000 1.183 2 F CB 0.391 39.384 39.000 -0.012 0.000 1.207 2 F HN 0.148 nan 8.300 nan 0.000 0.555 3 P HA 0.112 nan 4.420 nan 0.000 0.274 3 P C -1.236 176.103 177.300 0.065 0.000 1.231 3 P CA -0.404 62.746 63.100 0.084 0.000 0.790 3 P CB 0.849 32.592 31.700 0.072 0.000 0.951 4 K N 1.352 121.770 120.400 0.030 0.000 2.118 4 K HA 0.372 4.692 4.320 0.000 0.000 0.264 4 K C 0.309 176.910 176.600 0.001 0.000 1.000 4 K CA -0.924 55.367 56.287 0.007 0.000 0.929 4 K CB 0.544 33.045 32.500 0.000 0.000 1.021 4 K HN 0.367 nan 8.250 nan 0.000 0.463 5 I N 3.015 123.577 120.570 -0.013 0.000 2.517 5 I HA -0.063 4.107 4.170 0.000 0.000 0.285 5 I C 1.631 177.742 176.117 -0.010 0.000 1.106 5 I CA 0.686 61.978 61.300 -0.013 0.000 1.402 5 I CB 0.438 38.424 38.000 -0.024 0.000 1.399 5 I HN 0.828 nan 8.210 nan 0.000 0.535 6 T N 2.704 117.254 114.554 -0.006 0.000 2.990 6 T HA 0.184 4.534 4.350 0.000 0.000 0.250 6 T C 0.664 175.359 174.700 -0.008 0.000 1.041 6 T CA -0.018 62.078 62.100 -0.006 0.000 1.010 6 T CB 0.712 69.579 68.868 -0.003 0.000 1.003 6 T HN 0.523 nan 8.240 nan 0.000 0.499 7 K N 0.335 120.729 120.400 -0.010 0.000 2.523 7 K HA 0.591 4.911 4.320 0.000 0.000 0.257 7 K C -2.086 174.504 176.600 -0.016 0.000 0.932 7 K CA -0.851 55.428 56.287 -0.013 0.000 0.812 7 K CB 2.537 35.029 32.500 -0.013 0.000 1.326 7 K HN 0.230 nan 8.250 nan 0.000 0.433 8 M N 3.464 123.053 119.600 -0.019 0.000 2.204 8 M HA 0.410 4.890 4.480 0.000 0.000 0.293 8 M C -1.981 174.300 176.300 -0.031 0.000 0.994 8 M CA -0.421 54.866 55.300 -0.022 0.000 0.925 8 M CB 1.448 34.037 32.600 -0.018 0.000 1.577 8 M HN 0.552 nan 8.290 nan 0.000 0.439 9 N N 3.136 121.810 118.700 -0.042 0.000 2.407 9 N HA 0.500 5.240 4.740 0.000 0.000 0.277 9 N C -1.506 173.958 175.510 -0.077 0.000 0.995 9 N CA -0.494 52.518 53.050 -0.064 0.000 0.903 9 N CB 2.553 40.993 38.487 -0.079 0.000 1.218 9 N HN 0.378 nan 8.380 nan 0.000 0.487 10 V N 2.888 122.752 119.914 -0.083 0.000 2.364 10 V HA 0.338 4.458 4.120 0.000 0.000 0.272 10 V C -0.338 175.662 176.094 -0.157 0.000 1.036 10 V CA -0.524 61.722 62.300 -0.089 0.000 0.880 10 V CB 1.111 32.900 31.823 -0.057 0.000 0.991 10 V HN 0.379 nan 8.190 nan 0.000 0.460 11 V N 8.096 127.899 119.914 -0.184 0.000 2.327 11 V HA 0.316 4.436 4.120 0.000 0.000 0.272 11 V C -2.243 173.709 176.094 -0.236 0.000 1.019 11 V CA -1.633 60.486 62.300 -0.302 0.000 0.814 11 V CB 1.571 33.209 31.823 -0.308 0.000 1.040 11 V HN 0.699 nan 8.190 nan 0.000 0.440 12 P HA 0.304 nan 4.420 nan 0.000 0.271 12 P C -0.548 176.539 177.300 -0.354 0.000 1.216 12 P CA 0.246 63.042 63.100 -0.505 0.000 0.776 12 P CB 1.795 32.824 31.700 -1.117 0.000 0.881 13 V N -1.253 118.492 119.914 -0.280 0.000 3.159 13 V HA 0.969 5.089 4.120 0.000 0.000 0.308 13 V C -1.120 175.007 176.094 0.054 0.000 1.190 13 V CA -1.412 60.863 62.300 -0.041 0.000 1.037 13 V CB 1.679 33.459 31.823 -0.072 0.000 1.060 13 V HN 0.734 nan 8.190 nan 0.000 0.437 14 A N 0.525 123.400 122.820 0.091 0.000 2.475 14 A HA 1.065 5.385 4.320 0.000 0.000 0.301 14 A C -0.096 177.497 177.584 0.015 0.000 1.059 14 A CA -0.086 51.940 52.037 -0.018 0.000 0.710 14 A CB 1.708 20.699 19.000 -0.015 0.000 1.288 14 A HN 2.190 nan 8.150 nan 0.000 0.408 15 G N -0.272 108.285 108.800 -0.405 0.000 2.949 15 G HA2 0.633 4.593 3.960 0.000 0.000 0.285 15 G HA3 0.633 4.593 3.960 0.000 0.000 0.285 15 G C -1.134 173.855 174.900 0.148 0.000 1.395 15 G CA -0.644 44.396 45.100 -0.100 0.000 0.901 15 G HN 0.732 nan 8.290 nan 0.000 0.519 16 E N -0.290 120.083 120.200 0.288 0.000 2.277 16 E HA 0.482 4.832 4.350 0.000 0.000 0.274 16 E C -1.235 175.506 176.600 0.234 0.000 1.022 16 E CA -0.445 56.029 56.400 0.123 0.000 0.853 16 E CB 2.061 31.744 29.700 -0.029 0.000 1.086 16 E HN 0.351 nan 8.360 nan 0.000 0.397 17 D N 0.099 120.556 120.400 0.094 0.000 2.570 17 D HA 0.404 5.044 4.640 0.000 0.000 0.244 17 D C -0.511 175.840 176.300 0.084 0.000 1.178 17 D CA -0.529 53.518 54.000 0.079 0.000 0.881 17 D CB 1.694 42.547 40.800 0.088 0.000 1.453 17 D HN 0.434 nan 8.370 nan 0.000 0.447 18 G N -0.108 108.704 108.800 0.019 0.000 2.525 18 G HA2 0.246 4.206 3.960 0.000 0.000 0.287 18 G HA3 0.246 4.206 3.960 0.000 0.000 0.287 18 G C -0.395 174.441 174.900 -0.107 0.000 1.350 18 G CA -0.684 44.414 45.100 -0.003 0.000 1.039 18 G HN 0.476 nan 8.290 nan 0.000 0.513 19 F N 0.743 120.354 119.950 -0.564 0.000 2.669 19 F HA 0.309 4.836 4.527 -0.000 0.000 0.353 19 F C -0.255 175.217 175.800 -0.547 0.000 1.192 19 F CA -1.111 56.453 58.000 -0.728 0.000 1.317 19 F CB -0.057 38.342 39.000 -1.002 0.000 1.652 19 F HN -0.111 nan 8.300 nan 0.000 0.608 20 L N 3.285 124.248 121.223 -0.435 0.000 2.360 20 L HA 0.163 4.503 4.340 0.000 0.000 0.276 20 L C -0.089 176.490 176.870 -0.486 0.000 1.121 20 L CA 0.315 54.659 54.840 -0.827 0.000 0.845 20 L CB 0.839 41.769 42.059 -1.881 0.000 1.143 20 L HN 0.298 nan 8.230 nan 0.000 0.452 21 L N 4.476 125.556 121.223 -0.239 0.000 2.325 21 L HA 0.534 4.874 4.340 0.000 0.000 0.279 21 L C -0.030 176.884 176.870 0.073 0.000 1.054 21 L CA -0.468 54.318 54.840 -0.090 0.000 0.804 21 L CB 1.319 43.292 42.059 -0.144 0.000 1.200 21 L HN 0.900 nan 8.230 nan 0.000 0.436 22 N N 0.579 119.354 118.700 0.124 0.000 3.277 22 N HA 0.216 4.956 4.740 0.000 0.000 0.278 22 N C 0.119 175.769 175.510 0.234 0.000 1.544 22 N CA -0.918 52.250 53.050 0.197 0.000 0.869 22 N CB 0.786 39.463 38.487 0.317 0.000 1.584 22 N HN 0.279 nan 8.380 nan 0.000 0.564 23 L N 0.212 121.591 121.223 0.260 0.000 2.079 23 L HA 0.026 4.366 4.340 0.000 0.000 0.210 23 L C 1.574 178.796 176.870 0.586 0.000 1.081 23 L CA 1.959 57.014 54.840 0.360 0.000 0.752 23 L CB -0.849 41.391 42.059 0.302 0.000 0.896 23 L HN 0.752 nan 8.230 nan 0.000 0.433 24 S N -0.619 115.358 115.700 0.461 0.000 2.522 24 S HA 0.367 4.837 4.470 0.000 0.000 0.227 24 S C 0.900 175.759 174.600 0.433 0.000 0.986 24 S CA 0.524 58.943 58.200 0.366 0.000 0.929 24 S CB -0.247 63.061 63.200 0.180 0.000 0.769 24 S HN 0.878 nan 8.310 nan 0.000 0.529 25 G N 0.007 108.958 108.800 0.252 0.000 2.217 25 G HA2 0.289 4.249 3.960 0.000 0.000 0.173 25 G HA3 0.289 4.249 3.960 0.000 0.000 0.173 25 G C -0.405 174.467 174.900 -0.047 0.000 1.324 25 G CA -0.516 44.473 45.100 -0.186 0.000 1.225 25 G HN 0.571 nan 8.290 nan 0.000 0.494 26 G N -0.569 108.232 108.800 0.001 0.000 2.461 26 G HA2 0.658 4.618 3.960 0.000 0.000 0.323 26 G HA3 0.658 4.618 3.960 0.000 0.000 0.323 26 G C -0.480 174.558 174.900 0.230 0.000 1.229 26 G CA -0.403 44.811 45.100 0.191 0.000 0.941 26 G HN 0.726 nan 8.290 nan 0.000 0.477 27 H N 1.022 120.102 119.070 0.016 0.000 2.897 27 H HA 0.027 4.583 4.556 0.000 0.000 0.347 27 H C 0.296 175.632 175.328 0.014 0.000 1.068 27 H CA 0.225 56.243 56.048 -0.049 0.000 1.426 27 H CB 1.436 31.099 29.762 -0.165 0.000 1.410 27 H HN 0.496 nan 8.280 nan 0.000 0.597 28 E N 3.683 123.919 120.200 0.059 0.000 2.392 28 E HA -0.025 4.325 4.350 0.000 0.000 0.256 28 E C -1.455 175.059 176.600 -0.143 0.000 1.145 28 E CA -1.685 54.681 56.400 -0.057 0.000 0.929 28 E CB 0.399 30.083 29.700 -0.028 0.000 0.998 28 E HN 0.504 nan 8.360 nan 0.000 0.442 29 P HA -0.100 nan 4.420 nan 0.000 0.230 29 P C -0.899 175.939 177.300 -0.771 0.000 1.158 29 P CA 1.004 63.576 63.100 -0.881 0.000 0.769 29 P CB 0.115 30.936 31.700 -1.466 0.000 0.807 30 W N 0.786 122.018 121.300 -0.113 0.000 2.666 30 W HA 0.529 5.189 4.660 -0.000 0.000 0.334 30 W C -0.184 176.341 176.519 0.010 0.000 1.051 30 W CA -1.165 56.146 57.345 -0.057 0.000 1.224 30 W CB 0.790 30.179 29.460 -0.118 0.000 1.405 30 W HN -0.207 nan 8.180 nan 0.000 0.513 31 F N 1.616 121.636 119.950 0.116 0.000 2.507 31 F HA 0.855 5.382 4.527 -0.000 0.000 0.327 31 F C -0.762 175.082 175.800 0.074 0.000 1.068 31 F CA -1.456 56.539 58.000 -0.009 0.000 0.965 31 F CB 0.911 39.833 39.000 -0.129 0.000 1.192 31 F HN 0.029 nan 8.300 nan 0.000 0.476 32 I N 3.805 124.400 120.570 0.043 0.000 2.509 32 I HA 0.560 4.730 4.170 0.000 0.000 0.293 32 I C -0.448 175.709 176.117 0.067 0.000 1.020 32 I CA -0.800 60.518 61.300 0.030 0.000 1.088 32 I CB 1.790 39.849 38.000 0.098 0.000 1.267 32 I HN 0.755 nan 8.210 nan 0.000 0.430 33 R N 3.148 123.681 120.500 0.055 0.000 2.817 33 R HA 0.519 4.859 4.340 0.000 0.000 0.268 33 R C -1.337 174.957 176.300 -0.010 0.000 1.027 33 R CA -0.545 55.609 56.100 0.089 0.000 0.928 33 R CB 2.143 32.598 30.300 0.260 0.000 1.228 33 R HN 0.655 nan 8.270 nan 0.000 0.469 34 C N 1.238 120.538 119.300 -0.000 0.000 2.345 34 C HA 0.659 5.119 4.460 0.000 0.000 0.323 34 C C -0.327 174.662 174.990 -0.002 0.000 1.276 34 C CA -0.344 58.645 59.018 -0.049 0.000 1.543 34 C CB 0.681 28.392 27.740 -0.049 0.000 2.211 34 C HN 0.475 nan 8.230 nan 0.000 0.493 35 V N 6.948 126.837 119.914 -0.042 0.000 2.427 35 V HA 0.454 4.574 4.120 0.000 0.000 0.286 35 V C -0.141 175.929 176.094 -0.041 0.000 1.034 35 V CA -0.468 61.816 62.300 -0.026 0.000 0.893 35 V CB 1.382 33.169 31.823 -0.060 0.000 0.982 35 V HN 0.776 nan 8.190 nan 0.000 0.452 36 L N 6.727 127.944 121.223 -0.009 0.000 2.296 36 L HA 0.676 5.016 4.340 0.000 0.000 0.286 36 L C -0.512 176.348 176.870 -0.016 0.000 1.023 36 L CA 0.141 54.972 54.840 -0.014 0.000 0.812 36 L CB 1.667 43.733 42.059 0.011 0.000 1.223 36 L HN 0.445 nan 8.230 nan 0.000 0.421 37 V N 6.706 126.601 119.914 -0.031 0.000 2.378 37 V HA 0.455 4.575 4.120 0.000 0.000 0.288 37 V C -0.117 175.965 176.094 -0.020 0.000 1.016 37 V CA -0.551 61.734 62.300 -0.026 0.000 0.840 37 V CB 1.381 33.179 31.823 -0.040 0.000 0.994 37 V HN 0.598 nan 8.190 nan 0.000 0.431 38 L N 4.138 125.356 121.223 -0.008 0.000 2.329 38 L HA 0.686 5.026 4.340 0.000 0.000 0.279 38 L C -0.127 176.742 176.870 -0.002 0.000 1.014 38 L CA -0.406 54.429 54.840 -0.007 0.000 0.814 38 L CB 2.178 44.234 42.059 -0.004 0.000 1.257 38 L HN 0.655 nan 8.230 nan 0.000 0.424 39 E N 1.705 121.903 120.200 -0.004 0.000 2.222 39 E HA 0.315 4.665 4.350 0.000 0.000 0.267 39 E C -1.633 174.970 176.600 0.004 0.000 0.884 39 E CA -0.684 55.717 56.400 0.002 0.000 0.764 39 E CB 2.112 31.811 29.700 -0.002 0.000 1.169 39 E HN 0.671 nan 8.360 nan 0.000 0.413 40 D N 1.713 122.121 120.400 0.013 0.000 2.449 40 D HA 0.115 4.755 4.640 0.000 0.000 0.250 40 D C 0.488 176.798 176.300 0.017 0.000 1.050 40 D CA -0.429 53.581 54.000 0.017 0.000 1.024 40 D CB 0.738 41.556 40.800 0.030 0.000 1.218 40 D HN 0.451 nan 8.370 nan 0.000 0.566 41 E N -0.693 119.517 120.200 0.017 0.000 2.209 41 E HA -0.160 4.190 4.350 0.000 0.000 0.196 41 E C 1.482 178.090 176.600 0.013 0.000 0.993 41 E CA 1.395 57.803 56.400 0.013 0.000 0.819 41 E CB -0.119 29.588 29.700 0.012 0.000 0.745 41 E HN 0.552 nan 8.360 nan 0.000 0.477 42 S N -0.774 114.939 115.700 0.021 0.000 2.607 42 S HA 0.101 4.571 4.470 0.000 0.000 0.224 42 S C 1.649 176.260 174.600 0.017 0.000 0.969 42 S CA 0.441 58.652 58.200 0.019 0.000 0.927 42 S CB 0.300 63.516 63.200 0.027 0.000 0.772 42 S HN 0.386 nan 8.310 nan 0.000 0.533 43 G N 1.029 109.839 108.800 0.017 0.000 2.176 43 G HA2 -0.250 3.710 3.960 0.000 0.000 0.253 43 G HA3 -0.250 3.710 3.960 0.000 0.000 0.253 43 G C -0.070 174.841 174.900 0.018 0.000 0.979 43 G CA -0.019 45.090 45.100 0.014 0.000 0.641 43 G HN 0.546 nan 8.290 nan 0.000 0.530 44 N N 0.566 119.281 118.700 0.025 0.000 2.415 44 N HA 0.552 5.292 4.740 0.000 0.000 0.248 44 N C 0.643 176.168 175.510 0.025 0.000 1.271 44 N CA 0.284 53.352 53.050 0.030 0.000 0.913 44 N CB 0.354 38.867 38.487 0.043 0.000 1.129 44 N HN 0.514 nan 8.380 nan 0.000 0.444 45 R N -0.434 120.080 120.500 0.024 0.000 2.686 45 R HA 0.681 5.021 4.340 0.000 0.000 0.286 45 R C -0.184 176.130 176.300 0.023 0.000 0.969 45 R CA -1.016 55.094 56.100 0.018 0.000 0.898 45 R CB 1.953 32.259 30.300 0.010 0.000 1.183 45 R HN 0.589 nan 8.270 nan 0.000 0.456 46 G N 0.872 109.685 108.800 0.021 0.000 2.482 46 G HA2 0.584 4.544 3.960 0.000 0.000 0.317 46 G HA3 0.584 4.544 3.960 0.000 0.000 0.317 46 G C -0.800 174.112 174.900 0.019 0.000 1.241 46 G CA -0.539 44.577 45.100 0.026 0.000 0.967 46 G HN 0.401 nan 8.290 nan 0.000 0.482 47 V N -0.707 119.220 119.914 0.021 0.000 3.001 47 V HA 1.048 5.168 4.120 0.000 0.000 0.314 47 V C 0.202 176.316 176.094 0.033 0.000 1.099 47 V CA -0.499 61.812 62.300 0.018 0.000 0.989 47 V CB 1.662 33.490 31.823 0.008 0.000 1.040 47 V HN 1.313 nan 8.190 nan 0.000 0.434 48 G N 0.762 109.587 108.800 0.041 0.000 2.619 48 G HA2 0.693 4.653 3.960 0.000 0.000 0.296 48 G HA3 0.693 4.653 3.960 0.000 0.000 0.296 48 G C -1.701 173.251 174.900 0.087 0.000 1.334 48 G CA -0.544 44.596 45.100 0.068 0.000 0.934 48 G HN 1.072 nan 8.290 nan 0.000 0.476 49 E N 0.017 120.302 120.200 0.142 0.000 2.292 49 E HA 0.654 5.004 4.350 0.000 0.000 0.272 49 E C -0.995 175.759 176.600 0.256 0.000 0.881 49 E CA -0.769 55.736 56.400 0.176 0.000 0.754 49 E CB 2.217 32.040 29.700 0.205 0.000 1.201 49 E HN 0.645 nan 8.360 nan 0.000 0.425 50 I N -0.691 119.994 120.570 0.191 0.000 3.195 50 I HA 0.598 4.768 4.170 0.000 0.000 0.313 50 I C -2.777 173.372 176.117 0.053 0.000 1.237 50 I CA -3.012 58.403 61.300 0.191 0.000 0.963 50 I CB 1.864 40.006 38.000 0.236 0.000 1.278 50 I HN 0.267 nan 8.210 nan 0.000 0.460 51 P HA 0.106 nan 4.420 nan 0.000 0.270 51 P C -0.769 176.474 177.300 -0.095 0.000 1.227 51 P CA 0.023 63.053 63.100 -0.117 0.000 0.788 51 P CB 0.604 32.121 31.700 -0.304 0.000 0.926 52 S N -0.062 115.601 115.700 -0.063 0.000 2.599 52 S HA 0.799 5.269 4.470 0.000 0.000 0.287 52 S C -1.156 173.442 174.600 -0.004 0.000 1.105 52 S CA -0.245 57.936 58.200 -0.033 0.000 0.899 52 S CB 0.612 63.788 63.200 -0.039 0.000 1.100 52 S HN 0.595 nan 8.310 nan 0.000 0.482 53 S N 1.900 117.612 115.700 0.020 0.000 2.615 53 S HA 0.425 4.895 4.470 0.000 0.000 0.268 53 S C 0.238 174.871 174.600 0.055 0.000 1.146 53 S CA -0.764 57.464 58.200 0.048 0.000 0.818 53 S CB 0.840 64.066 63.200 0.044 0.000 1.111 53 S HN 0.662 nan 8.310 nan 0.000 0.465 54 E N 0.667 120.905 120.200 0.063 0.000 2.110 54 E HA -0.050 4.300 4.350 0.000 0.000 0.193 54 E C 2.033 178.661 176.600 0.047 0.000 0.988 54 E CA 1.415 57.850 56.400 0.058 0.000 0.804 54 E CB -0.671 29.060 29.700 0.052 0.000 0.745 54 E HN 0.784 nan 8.360 nan 0.000 0.458 55 G N 1.147 109.975 108.800 0.047 0.000 2.446 55 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 55 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 55 G C 1.571 176.503 174.900 0.052 0.000 1.168 55 G CA 0.652 45.780 45.100 0.047 0.000 0.771 55 G HN 0.142 nan 8.290 nan 0.000 0.551 56 I N 0.358 120.962 120.570 0.056 0.000 2.179 56 I HA -0.128 4.042 4.170 0.000 0.000 0.242 56 I C 2.728 178.871 176.117 0.044 0.000 1.088 56 I CA 0.667 62.004 61.300 0.061 0.000 1.357 56 I CB -0.173 37.860 38.000 0.055 0.000 1.051 56 I HN 0.131 nan 8.210 nan 0.000 0.409 57 L N 0.359 121.600 121.223 0.031 0.000 2.046 57 L HA -0.233 4.107 4.340 0.000 0.000 0.208 57 L C 2.270 179.154 176.870 0.023 0.000 1.077 57 L CA 1.241 56.093 54.840 0.019 0.000 0.747 57 L CB -0.791 41.279 42.059 0.019 0.000 0.896 57 L HN 0.338 nan 8.230 nan 0.000 0.432 58 N N 0.403 119.120 118.700 0.029 0.000 2.188 58 N HA -0.122 4.618 4.740 0.000 0.000 0.184 58 N C 1.857 177.382 175.510 0.027 0.000 1.018 58 N CA 1.487 54.552 53.050 0.026 0.000 0.858 58 N CB -0.571 37.932 38.487 0.027 0.000 0.989 58 N HN 0.353 nan 8.380 nan 0.000 0.426 59 G N 1.347 110.168 108.800 0.034 0.000 2.418 59 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 59 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 59 G C 1.712 176.632 174.900 0.032 0.000 1.158 59 G CA 0.334 45.456 45.100 0.037 0.000 0.771 59 G HN 0.219 nan 8.290 nan 0.000 0.545 60 L N 0.237 121.479 121.223 0.032 0.000 2.042 60 L HA -0.100 4.240 4.340 0.000 0.000 0.210 60 L C 2.979 179.857 176.870 0.014 0.000 1.076 60 L CA 1.192 56.046 54.840 0.024 0.000 0.749 60 L CB -0.284 41.786 42.059 0.019 0.000 0.893 60 L HN 0.136 nan 8.230 nan 0.000 0.432 61 E N 0.302 120.510 120.200 0.012 0.000 2.110 61 E HA -0.211 4.139 4.350 0.000 0.000 0.193 61 E C 2.135 178.740 176.600 0.008 0.000 0.988 61 E CA 1.077 57.482 56.400 0.008 0.000 0.804 61 E CB -0.135 29.571 29.700 0.009 0.000 0.745 61 E HN 0.464 nan 8.360 nan 0.000 0.458 62 K N -0.152 120.255 120.400 0.012 0.000 2.209 62 K HA -0.079 4.241 4.320 0.000 0.000 0.204 62 K C 1.910 178.515 176.600 0.008 0.000 1.048 62 K CA 1.054 57.347 56.287 0.010 0.000 0.940 62 K CB -0.041 32.467 32.500 0.014 0.000 0.729 62 K HN 0.140 nan 8.250 nan 0.000 0.451 63 C N 0.185 119.491 119.300 0.009 0.000 2.697 63 C HA 0.152 4.612 4.460 0.000 0.000 0.267 63 C C 2.267 177.257 174.990 -0.001 0.000 1.278 63 C CA -0.587 58.434 59.018 0.005 0.000 1.708 63 C CB -0.860 26.886 27.740 0.011 0.000 1.860 63 C HN 0.432 nan 8.230 nan 0.000 0.589 64 R N 2.381 122.881 120.500 -0.001 0.000 2.091 64 R HA -0.173 4.167 4.340 0.000 0.000 0.238 64 R C 2.230 178.524 176.300 -0.009 0.000 1.136 64 R CA 2.339 58.435 56.100 -0.006 0.000 0.959 64 R CB -0.221 30.076 30.300 -0.005 0.000 0.856 64 R HN 0.622 nan 8.270 nan 0.000 0.437 65 S N 0.044 115.739 115.700 -0.008 0.000 2.428 65 S HA -0.061 4.409 4.470 0.000 0.000 0.230 65 S C 2.004 176.596 174.600 -0.015 0.000 1.014 65 S CA 0.739 58.933 58.200 -0.010 0.000 0.957 65 S CB -0.243 62.953 63.200 -0.008 0.000 0.784 65 S HN 0.353 nan 8.310 nan 0.000 0.499 66 L N 0.692 121.906 121.223 -0.015 0.000 2.240 66 L HA 0.053 4.393 4.340 0.000 0.000 0.211 66 L C 2.415 179.268 176.870 -0.029 0.000 1.106 66 L CA 0.537 55.364 54.840 -0.021 0.000 0.793 66 L CB -0.339 41.709 42.059 -0.018 0.000 0.927 66 L HN 0.261 nan 8.230 nan 0.000 0.446 67 V N -1.231 118.668 119.914 -0.025 0.000 2.436 67 V HA -0.054 4.066 4.120 0.000 0.000 0.240 67 V C 0.901 176.977 176.094 -0.030 0.000 1.040 67 V CA 0.429 62.711 62.300 -0.030 0.000 1.052 67 V CB -0.201 31.608 31.823 -0.022 0.000 0.707 67 V HN 0.302 nan 8.190 nan 0.000 0.469 68 E N 0.436 120.622 120.200 -0.022 0.000 2.465 68 E HA 0.293 4.643 4.350 0.000 0.000 0.260 68 E C 1.215 177.802 176.600 -0.022 0.000 0.980 68 E CA 0.828 57.216 56.400 -0.020 0.000 0.927 68 E CB 0.313 30.004 29.700 -0.015 0.000 0.934 68 E HN 0.521 nan 8.360 nan 0.000 0.459 69 G N 2.112 110.899 108.800 -0.021 0.000 2.225 69 G HA2 -0.342 3.618 3.960 0.000 0.000 0.254 69 G HA3 -0.342 3.618 3.960 0.000 0.000 0.254 69 G C 0.421 175.304 174.900 -0.029 0.000 0.988 69 G CA 0.009 45.097 45.100 -0.021 0.000 0.625 69 G HN 0.814 nan 8.290 nan 0.000 0.527 70 A N 0.588 123.383 122.820 -0.041 0.000 2.407 70 A HA 0.685 5.005 4.320 0.000 0.000 0.248 70 A C 0.821 178.364 177.584 -0.067 0.000 1.082 70 A CA -0.001 51.999 52.037 -0.062 0.000 0.785 70 A CB 0.300 19.251 19.000 -0.081 0.000 1.020 70 A HN 0.498 nan 8.150 nan 0.000 0.489 71 R N 1.056 121.506 120.500 -0.083 0.000 2.441 71 R HA 0.231 4.571 4.340 0.000 0.000 0.284 71 R C 1.343 177.536 176.300 -0.179 0.000 1.070 71 R CA 0.153 56.207 56.100 -0.077 0.000 1.047 71 R CB 0.986 31.263 30.300 -0.039 0.000 1.016 71 R HN 0.712 nan 8.270 nan 0.000 0.477 72 V N 0.184 120.007 119.914 -0.153 0.000 2.720 72 V HA -0.224 3.896 4.120 0.000 0.000 0.256 72 V C 1.641 177.314 176.094 -0.700 0.000 1.082 72 V CA 1.822 63.966 62.300 -0.261 0.000 1.101 72 V CB -0.709 31.075 31.823 -0.065 0.000 0.693 72 V HN 0.822 nan 8.190 nan 0.000 0.479 73 N N 1.070 119.189 118.700 -0.968 0.000 2.515 73 N HA -0.144 4.596 4.740 0.000 0.000 0.185 73 N C 1.273 176.102 175.510 -1.136 0.000 1.109 73 N CA 1.202 53.175 53.050 -1.796 0.000 0.903 73 N CB -0.338 37.086 38.487 -1.771 0.000 0.969 73 N HN 0.719 nan 8.380 nan 0.000 0.450 74 E N 0.517 120.316 120.200 -0.667 0.000 2.403 74 E HA 0.028 4.378 4.350 0.000 0.000 0.187 74 E C 1.494 177.862 176.600 -0.386 0.000 1.073 74 E CA -0.301 55.848 56.400 -0.420 0.000 0.888 74 E CB 0.340 29.886 29.700 -0.257 0.000 1.035 74 E HN 0.115 nan 8.360 nan 0.000 0.471 75 V N 1.452 121.047 119.914 -0.531 0.000 2.278 75 V HA -0.400 3.720 4.120 0.000 0.000 0.251 75 V C 1.850 177.776 176.094 -0.281 0.000 1.062 75 V CA 2.099 64.139 62.300 -0.433 0.000 1.038 75 V CB -0.070 31.356 31.823 -0.662 0.000 0.646 75 V HN 0.248 nan 8.190 nan 0.000 0.447 76 K N -0.710 119.535 120.400 -0.258 0.000 2.097 76 K HA -0.234 4.086 4.320 0.000 0.000 0.206 76 K C 2.263 178.812 176.600 -0.085 0.000 1.049 76 K CA 1.930 58.151 56.287 -0.110 0.000 0.933 76 K CB -0.194 32.269 32.500 -0.062 0.000 0.717 76 K HN 0.708 nan 8.250 nan 0.000 0.442 77 Q N 0.914 120.644 119.800 -0.116 0.000 2.083 77 Q HA -0.113 4.227 4.340 0.000 0.000 0.198 77 Q C 1.978 177.933 176.000 -0.075 0.000 0.969 77 Q CA 1.059 56.811 55.803 -0.085 0.000 0.838 77 Q CB 0.167 28.849 28.738 -0.094 0.000 0.900 77 Q HN 0.044 nan 8.270 nan 0.000 0.436 78 V N 1.330 121.184 119.914 -0.100 0.000 2.282 78 V HA -0.318 3.802 4.120 0.000 0.000 0.249 78 V C 2.349 178.417 176.094 -0.044 0.000 1.057 78 V CA 1.872 64.126 62.300 -0.077 0.000 1.032 78 V CB -0.626 31.138 31.823 -0.098 0.000 0.645 78 V HN 0.419 nan 8.190 nan 0.000 0.447 79 L N -0.432 120.768 121.223 -0.038 0.000 2.093 79 L HA -0.131 4.209 4.340 0.000 0.000 0.208 79 L C 2.636 179.511 176.870 0.007 0.000 1.085 79 L CA 1.514 56.355 54.840 0.001 0.000 0.755 79 L CB -0.726 41.353 42.059 0.033 0.000 0.904 79 L HN 0.271 nan 8.230 nan 0.000 0.435 80 S N -0.385 115.312 115.700 -0.004 0.000 2.370 80 S HA -0.141 4.329 4.470 0.000 0.000 0.226 80 S C 2.110 176.708 174.600 -0.003 0.000 1.033 80 S CA 1.107 59.307 58.200 -0.001 0.000 1.011 80 S CB -0.180 63.013 63.200 -0.011 0.000 0.852 80 S HN 0.339 nan 8.310 nan 0.000 0.457 81 R N 1.315 121.808 120.500 -0.012 0.000 2.075 81 R HA 0.101 4.441 4.340 0.000 0.000 0.232 81 R C 2.523 178.822 176.300 -0.003 0.000 1.126 81 R CA 1.221 57.315 56.100 -0.011 0.000 0.963 81 R CB -1.117 29.171 30.300 -0.020 0.000 0.858 81 R HN 0.447 nan 8.270 nan 0.000 0.435 82 A N 1.528 124.348 122.820 -0.001 0.000 1.908 82 A HA -0.186 4.134 4.320 0.000 0.000 0.218 82 A C 2.282 179.876 177.584 0.015 0.000 1.181 82 A CA 1.379 53.421 52.037 0.008 0.000 0.627 82 A CB -0.418 18.590 19.000 0.012 0.000 0.818 82 A HN 0.240 nan 8.150 nan 0.000 0.445 83 R N -0.934 119.577 120.500 0.019 0.000 2.091 83 R HA -0.122 4.218 4.340 0.000 0.000 0.238 83 R C 2.413 178.722 176.300 0.016 0.000 1.136 83 R CA 1.271 57.384 56.100 0.023 0.000 0.959 83 R CB -0.708 29.609 30.300 0.028 0.000 0.856 83 R HN 0.542 nan 8.270 nan 0.000 0.437 84 G N 1.311 110.118 108.800 0.011 0.000 2.421 84 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 84 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 84 G C 1.320 176.225 174.900 0.008 0.000 1.171 84 G CA 0.482 45.587 45.100 0.008 0.000 0.775 84 G HN 0.173 nan 8.290 nan 0.000 0.543 85 L N 0.605 121.832 121.223 0.007 0.000 1.989 85 L HA 0.026 4.366 4.340 0.000 0.000 0.211 85 L C 2.724 179.600 176.870 0.011 0.000 1.071 85 L CA 1.583 56.427 54.840 0.007 0.000 0.749 85 L CB -0.647 41.416 42.059 0.006 0.000 0.890 85 L HN 0.227 nan 8.230 nan 0.000 0.431 86 L N -0.593 120.639 121.223 0.015 0.000 2.141 86 L HA -0.125 4.215 4.340 0.000 0.000 0.209 86 L C 2.642 179.521 176.870 0.016 0.000 1.094 86 L CA 0.947 55.798 54.840 0.018 0.000 0.763 86 L CB -0.942 41.132 42.059 0.025 0.000 0.908 86 L HN 0.391 nan 8.230 nan 0.000 0.437 87 A N -0.278 122.550 122.820 0.014 0.000 2.024 87 A HA -0.262 4.058 4.320 0.000 0.000 0.220 87 A C 2.214 179.803 177.584 0.009 0.000 1.164 87 A CA 1.524 53.568 52.037 0.012 0.000 0.643 87 A CB -0.434 18.573 19.000 0.012 0.000 0.806 87 A HN 0.504 nan 8.150 nan 0.000 0.451 88 Q N -0.907 118.898 119.800 0.009 0.000 2.226 88 Q HA -0.105 4.235 4.340 0.000 0.000 0.204 88 Q C 1.955 177.960 176.000 0.008 0.000 0.975 88 Q CA 0.924 56.732 55.803 0.007 0.000 0.866 88 Q CB -0.382 28.360 28.738 0.007 0.000 0.915 88 Q HN 0.701 nan 8.270 nan 0.000 0.440 89 G N 0.175 108.980 108.800 0.009 0.000 2.679 89 G HA2 0.228 4.188 3.960 0.000 0.000 0.212 89 G HA3 0.228 4.188 3.960 0.000 0.000 0.212 89 G C 0.582 175.487 174.900 0.007 0.000 1.137 89 G CA 0.321 45.427 45.100 0.010 0.000 0.787 89 G HN 0.519 nan 8.290 nan 0.000 0.534 90 G N -0.037 108.767 108.800 0.006 0.000 2.712 90 G HA2 0.003 3.963 3.960 0.000 0.000 0.683 90 G HA3 0.003 3.963 3.960 0.000 0.000 0.683 90 G C -2.406 172.495 174.900 0.002 0.000 1.320 90 G CA -0.491 44.611 45.100 0.004 0.000 0.847 90 G HN 0.350 nan 8.290 nan 0.000 0.553 91 P HA 0.315 nan 4.420 nan 0.000 0.266 91 P C -0.304 176.989 177.300 -0.011 0.000 1.195 91 P CA 0.509 63.605 63.100 -0.007 0.000 0.768 91 P CB 0.726 32.421 31.700 -0.009 0.000 0.838 92 E N 1.286 121.475 120.200 -0.019 0.000 2.256 92 E HA 0.374 4.724 4.350 0.000 0.000 0.267 92 E C -0.606 175.968 176.600 -0.044 0.000 0.892 92 E CA -0.758 55.628 56.400 -0.024 0.000 0.775 92 E CB 2.053 31.744 29.700 -0.015 0.000 1.207 92 E HN 0.441 nan 8.360 nan 0.000 0.420 93 E N 1.357 121.528 120.200 -0.050 0.000 2.212 93 E HA 0.221 4.571 4.350 0.000 0.000 0.268 93 E C 0.426 176.969 176.600 -0.096 0.000 0.902 93 E CA -0.560 55.796 56.400 -0.072 0.000 0.779 93 E CB 2.439 32.102 29.700 -0.062 0.000 1.172 93 E HN 0.399 nan 8.360 nan 0.000 0.409 94 R N 2.288 122.705 120.500 -0.139 0.000 2.096 94 R HA -0.134 4.206 4.340 0.000 0.000 0.240 94 R C 0.719 176.918 176.300 -0.168 0.000 1.139 94 R CA 1.905 57.894 56.100 -0.186 0.000 0.952 94 R CB -0.271 29.878 30.300 -0.252 0.000 0.854 94 R HN 0.815 nan 8.270 nan 0.000 0.436 95 G N -1.073 107.645 108.800 -0.138 0.000 2.660 95 G HA2 -0.199 3.761 3.960 0.000 0.000 0.247 95 G HA3 -0.199 3.761 3.960 0.000 0.000 0.247 95 G C -0.297 174.527 174.900 -0.127 0.000 1.328 95 G CA -0.121 44.903 45.100 -0.126 0.000 0.884 95 G HN 0.260 nan 8.290 nan 0.000 0.531 96 R N 0.097 120.545 120.500 -0.086 0.000 2.397 96 R HA 0.161 4.501 4.340 0.000 0.000 0.241 96 R C 1.143 177.463 176.300 0.034 0.000 0.914 96 R CA 0.232 56.338 56.100 0.009 0.000 1.071 96 R CB 0.110 30.485 30.300 0.125 0.000 1.116 96 R HN 0.649 nan 8.270 nan 0.000 0.524 97 Q N 0.226 119.871 119.800 -0.259 0.000 2.407 97 Q HA 0.057 4.397 4.340 0.000 0.000 0.214 97 Q C 1.359 177.188 176.000 -0.286 0.000 1.043 97 Q CA 0.443 55.942 55.803 -0.507 0.000 0.983 97 Q CB 0.436 28.484 28.738 -1.149 0.000 1.211 97 Q HN 0.137 nan 8.270 nan 0.000 0.564 98 T N -2.560 111.925 114.554 -0.115 0.000 2.962 98 T HA -0.025 4.325 4.350 0.000 0.000 0.270 98 T C 0.807 175.605 174.700 0.163 0.000 1.088 98 T CA 0.825 62.996 62.100 0.118 0.000 1.127 98 T CB -0.328 68.722 68.868 0.304 0.000 0.883 98 T HN 0.451 nan 8.240 nan 0.000 0.493 99 F N -0.347 119.622 119.950 0.033 0.000 2.613 99 F HA 0.770 5.297 4.527 -0.000 0.000 0.342 99 F C -0.424 175.353 175.800 -0.038 0.000 1.066 99 F CA -1.983 56.044 58.000 0.045 0.000 1.002 99 F CB 0.755 39.794 39.000 0.065 0.000 1.319 99 F HN -0.251 nan 8.300 nan 0.000 0.495 100 D N 1.181 121.653 120.400 0.121 0.000 2.232 100 D HA 0.281 4.921 4.640 0.000 0.000 0.242 100 D C 0.183 176.546 176.300 0.104 0.000 1.093 100 D CA -0.196 53.778 54.000 -0.044 0.000 0.845 100 D CB 1.667 42.393 40.800 -0.123 0.000 1.124 100 D HN 0.708 nan 8.370 nan 0.000 0.467 101 L N 3.048 124.258 121.223 -0.022 0.000 2.628 101 L HA 0.206 4.546 4.340 0.000 0.000 0.229 101 L C 1.357 178.275 176.870 0.080 0.000 1.137 101 L CA -0.109 54.752 54.840 0.035 0.000 0.909 101 L CB 0.058 42.085 42.059 -0.054 0.000 1.137 101 L HN 0.091 nan 8.230 nan 0.000 0.470 102 R N -0.642 119.917 120.500 0.100 0.000 2.738 102 R HA 0.143 4.483 4.340 0.000 0.000 0.268 102 R C 0.784 177.228 176.300 0.240 0.000 1.062 102 R CA -0.263 55.889 56.100 0.087 0.000 1.158 102 R CB 1.363 31.643 30.300 -0.034 0.000 1.046 102 R HN -0.107 nan 8.270 nan 0.000 0.493 103 V N 0.990 120.998 119.914 0.157 0.000 2.743 103 V HA -0.011 4.109 4.120 0.000 0.000 0.237 103 V C 1.859 178.048 176.094 0.157 0.000 1.113 103 V CA 1.536 63.951 62.300 0.191 0.000 1.141 103 V CB -0.222 31.664 31.823 0.106 0.000 0.873 103 V HN 0.943 nan 8.190 nan 0.000 0.486 104 A N 1.110 123.975 122.820 0.075 0.000 1.908 104 A HA -0.169 4.151 4.320 0.000 0.000 0.218 104 A C 2.315 179.922 177.584 0.039 0.000 1.181 104 A CA 2.442 54.510 52.037 0.052 0.000 0.627 104 A CB -0.794 18.223 19.000 0.028 0.000 0.818 104 A HN 0.627 nan 8.150 nan 0.000 0.445 105 V N -2.468 117.429 119.914 -0.028 0.000 2.427 105 V HA -0.274 3.846 4.120 0.000 0.000 0.248 105 V C 2.127 178.200 176.094 -0.036 0.000 1.051 105 V CA 2.386 64.645 62.300 -0.068 0.000 1.048 105 V CB -1.698 30.034 31.823 -0.153 0.000 0.666 105 V HN 0.675 nan 8.190 nan 0.000 0.456 106 H N 0.366 119.513 119.070 0.128 0.000 2.326 106 H HA -0.027 4.529 4.556 0.000 0.000 0.301 106 H C 2.390 177.787 175.328 0.115 0.000 1.081 106 H CA 1.889 58.026 56.048 0.148 0.000 1.334 106 H CB -0.309 29.542 29.762 0.148 0.000 1.385 106 H HN 0.295 nan 8.280 nan 0.000 0.504 107 V N 1.076 121.114 119.914 0.205 0.000 2.252 107 V HA -0.277 3.843 4.120 0.000 0.000 0.249 107 V C 2.295 178.452 176.094 0.104 0.000 1.056 107 V CA 1.556 63.934 62.300 0.130 0.000 1.022 107 V CB -0.422 31.457 31.823 0.095 0.000 0.641 107 V HN 0.400 nan 8.190 nan 0.000 0.445 108 I N 0.330 120.955 120.570 0.092 0.000 2.163 108 I HA -0.240 3.930 4.170 0.000 0.000 0.243 108 I C 2.578 178.753 176.117 0.097 0.000 1.085 108 I CA 2.229 63.577 61.300 0.080 0.000 1.347 108 I CB -1.834 36.208 38.000 0.071 0.000 1.044 108 I HN 0.360 nan 8.210 nan 0.000 0.408 109 T N 1.461 116.081 114.554 0.111 0.000 2.720 109 T HA -0.162 4.188 4.350 0.000 0.000 0.268 109 T C 2.065 176.835 174.700 0.117 0.000 1.037 109 T CA 1.639 63.806 62.100 0.112 0.000 1.144 109 T CB -0.397 68.545 68.868 0.124 0.000 0.864 109 T HN 0.476 nan 8.240 nan 0.000 0.444 110 A N 1.193 124.092 122.820 0.133 0.000 1.883 110 A HA -0.059 4.261 4.320 0.000 0.000 0.217 110 A C 2.306 179.941 177.584 0.085 0.000 1.186 110 A CA 1.379 53.484 52.037 0.113 0.000 0.624 110 A CB -0.808 18.256 19.000 0.106 0.000 0.822 110 A HN 0.540 nan 8.150 nan 0.000 0.444 111 I N -0.694 119.921 120.570 0.075 0.000 2.179 111 I HA -0.260 3.910 4.170 0.000 0.000 0.242 111 I C 2.593 178.754 176.117 0.073 0.000 1.088 111 I CA 1.767 63.100 61.300 0.055 0.000 1.357 111 I CB -0.429 37.594 38.000 0.038 0.000 1.051 111 I HN 0.552 nan 8.210 nan 0.000 0.409 112 E N 0.730 120.997 120.200 0.112 0.000 2.070 112 E HA -0.296 4.054 4.350 0.000 0.000 0.197 112 E C 2.292 179.050 176.600 0.264 0.000 1.004 112 E CA 1.943 58.466 56.400 0.205 0.000 0.805 112 E CB -0.046 29.783 29.700 0.214 0.000 0.744 112 E HN 0.347 nan 8.360 nan 0.000 0.451 113 S N -0.375 115.421 115.700 0.161 0.000 2.356 113 S HA -0.137 4.333 4.470 0.000 0.000 0.223 113 S C 2.048 176.722 174.600 0.122 0.000 1.032 113 S CA 1.388 59.665 58.200 0.129 0.000 1.005 113 S CB -0.327 62.913 63.200 0.067 0.000 0.867 113 S HN 0.443 nan 8.310 nan 0.000 0.449 114 A N 1.227 124.099 122.820 0.086 0.000 1.902 114 A HA 0.086 4.406 4.320 0.000 0.000 0.217 114 A C 2.245 179.861 177.584 0.054 0.000 1.181 114 A CA 1.367 53.438 52.037 0.057 0.000 0.623 114 A CB -0.734 18.287 19.000 0.034 0.000 0.818 114 A HN 0.578 nan 8.150 nan 0.000 0.443 115 L N -2.366 118.881 121.223 0.040 0.000 2.072 115 L HA -0.093 4.247 4.340 0.000 0.000 0.205 115 L C 2.421 179.283 176.870 -0.013 0.000 1.079 115 L CA 0.996 55.816 54.840 -0.034 0.000 0.752 115 L CB -0.468 41.514 42.059 -0.129 0.000 0.906 115 L HN 0.361 nan 8.230 nan 0.000 0.436 116 F N 0.494 120.469 119.950 0.042 0.000 2.171 116 F HA -0.247 4.280 4.527 0.000 0.000 0.300 116 F C 2.356 178.180 175.800 0.040 0.000 1.090 116 F CA 1.675 59.718 58.000 0.072 0.000 1.293 116 F CB -0.322 38.692 39.000 0.023 0.000 1.013 116 F HN 0.162 nan 8.300 nan 0.000 0.486 117 D N 0.360 120.863 120.400 0.172 0.000 2.092 117 D HA -0.175 4.465 4.640 0.000 0.000 0.193 117 D C 2.292 178.643 176.300 0.085 0.000 0.994 117 D CA 1.412 55.460 54.000 0.080 0.000 0.828 117 D CB -0.313 40.516 40.800 0.048 0.000 0.963 117 D HN 0.218 nan 8.370 nan 0.000 0.450 118 L N -0.471 120.805 121.223 0.089 0.000 2.046 118 L HA -0.154 4.186 4.340 0.000 0.000 0.208 118 L C 2.455 179.428 176.870 0.172 0.000 1.077 118 L CA 0.779 55.678 54.840 0.098 0.000 0.747 118 L CB -0.473 41.624 42.059 0.064 0.000 0.896 118 L HN 0.079 nan 8.230 nan 0.000 0.432 119 F N 1.084 121.006 119.950 -0.048 0.000 2.102 119 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 119 F C 2.250 178.052 175.800 0.004 0.000 1.105 119 F CA 1.262 59.212 58.000 -0.083 0.000 1.239 119 F CB -1.062 37.796 39.000 -0.237 0.000 0.991 119 F HN -0.012 nan 8.300 nan 0.000 0.474 120 G N -0.340 108.477 108.800 0.029 0.000 2.440 120 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 120 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 120 G C 1.555 176.449 174.900 -0.010 0.000 1.154 120 G CA 0.862 45.927 45.100 -0.058 0.000 0.767 120 G HN 0.470 nan 8.290 nan 0.000 0.552 121 Q N 0.140 119.967 119.800 0.045 0.000 2.084 121 Q HA 0.010 4.350 4.340 0.000 0.000 0.202 121 Q C 2.993 179.039 176.000 0.076 0.000 0.978 121 Q CA 1.208 57.044 55.803 0.054 0.000 0.844 121 Q CB -0.272 28.503 28.738 0.062 0.000 0.898 121 Q HN 0.490 nan 8.270 nan 0.000 0.426 122 A N 0.603 123.507 122.820 0.140 0.000 2.019 122 A HA -0.112 4.208 4.320 0.000 0.000 0.219 122 A C 1.863 179.548 177.584 0.168 0.000 1.164 122 A CA 1.037 53.201 52.037 0.212 0.000 0.644 122 A CB -0.339 18.937 19.000 0.460 0.000 0.805 122 A HN 0.295 nan 8.150 nan 0.000 0.449 123 L N -1.558 119.707 121.223 0.070 0.000 2.567 123 L HA 0.227 4.567 4.340 0.000 0.000 0.225 123 L C 1.566 178.428 176.870 -0.014 0.000 1.119 123 L CA 0.436 55.276 54.840 0.000 0.000 0.871 123 L CB -0.203 41.750 42.059 -0.177 0.000 1.036 123 L HN 0.529 nan 8.230 nan 0.000 0.459 124 G N 1.001 109.799 108.800 -0.003 0.000 2.221 124 G HA2 -0.297 3.663 3.960 0.000 0.000 0.265 124 G HA3 -0.297 3.663 3.960 0.000 0.000 0.265 124 G C 0.010 174.901 174.900 -0.015 0.000 1.041 124 G CA 0.280 45.378 45.100 -0.003 0.000 0.807 124 G HN 0.299 nan 8.290 nan 0.000 0.502 125 M N -0.296 119.284 119.600 -0.034 0.000 2.464 125 M HA 0.424 4.904 4.480 0.000 0.000 0.308 125 M C -2.632 173.655 176.300 -0.021 0.000 1.127 125 M CA -2.254 53.024 55.300 -0.037 0.000 0.913 125 M CB 2.475 35.029 32.600 -0.078 0.000 1.689 125 M HN -0.145 nan 8.290 nan 0.000 0.445 126 P HA 0.069 nan 4.420 nan 0.000 0.272 126 P C 0.683 177.976 177.300 -0.011 0.000 1.223 126 P CA -0.376 62.752 63.100 0.046 0.000 0.784 126 P CB 0.660 32.450 31.700 0.150 0.000 0.923 127 V N 2.457 122.269 119.914 -0.170 0.000 2.332 127 V HA -0.316 3.804 4.120 0.000 0.000 0.248 127 V C 2.390 178.453 176.094 -0.052 0.000 1.055 127 V CA 2.746 64.941 62.300 -0.175 0.000 1.038 127 V CB -1.669 29.925 31.823 -0.381 0.000 0.651 127 V HN 0.681 nan 8.190 nan 0.000 0.450 128 A N 0.229 123.159 122.820 0.184 0.000 1.927 128 A HA -0.316 4.004 4.320 0.000 0.000 0.220 128 A C 1.851 179.439 177.584 0.007 0.000 1.185 128 A CA 2.406 54.510 52.037 0.111 0.000 0.639 128 A CB -0.748 18.338 19.000 0.144 0.000 0.820 128 A HN 0.578 nan 8.150 nan 0.000 0.451 129 D N -0.598 119.814 120.400 0.020 0.000 2.348 129 D HA 0.009 4.649 4.640 0.000 0.000 0.216 129 D C 1.475 177.761 176.300 -0.023 0.000 0.970 129 D CA 0.644 54.640 54.000 -0.007 0.000 0.889 129 D CB -0.099 40.699 40.800 -0.004 0.000 0.912 129 D HN 0.508 nan 8.370 nan 0.000 0.524 130 L N -0.502 120.705 121.223 -0.026 0.000 2.554 130 L HA 0.200 4.540 4.340 0.000 0.000 0.225 130 L C 0.505 177.364 176.870 -0.018 0.000 1.104 130 L CA 0.008 54.857 54.840 0.014 0.000 0.866 130 L CB 0.236 42.375 42.059 0.133 0.000 1.047 130 L HN -0.081 nan 8.230 nan 0.000 0.468 131 L N 0.023 121.170 121.223 -0.126 0.000 2.357 131 L HA 0.611 4.951 4.340 0.000 0.000 0.273 131 L C 0.815 177.599 176.870 -0.142 0.000 1.080 131 L CA -0.183 54.538 54.840 -0.199 0.000 0.803 131 L CB 1.002 42.902 42.059 -0.264 0.000 1.174 131 L HN 0.186 nan 8.230 nan 0.000 0.443 132 G N 1.896 110.606 108.800 -0.149 0.000 2.855 132 G HA2 -0.253 3.708 3.960 0.000 0.000 0.352 132 G HA3 -0.253 3.708 3.960 0.000 0.000 0.352 132 G C 0.127 174.883 174.900 -0.240 0.000 1.415 132 G CA -0.010 44.980 45.100 -0.183 0.000 0.871 132 G HN 0.713 nan 8.290 nan 0.000 0.543 133 Q N -0.942 118.589 119.800 -0.448 0.000 2.297 133 Q HA 0.020 4.360 4.340 0.000 0.000 0.204 133 Q C 1.641 177.283 176.000 -0.597 0.000 0.962 133 Q CA 1.855 57.276 55.803 -0.637 0.000 0.879 133 Q CB 0.104 28.199 28.738 -1.072 0.000 0.947 133 Q HN 0.674 nan 8.270 nan 0.000 0.462 134 Y N -1.040 119.218 120.300 -0.070 0.000 2.445 134 Y HA 0.304 4.854 4.550 0.000 0.000 0.247 134 Y C 1.402 177.261 175.900 -0.068 0.000 1.129 134 Y CA 0.104 58.164 58.100 -0.067 0.000 1.251 134 Y CB 0.245 38.657 38.460 -0.081 0.000 1.176 134 Y HN 0.122 nan 8.280 nan 0.000 0.522 135 G N 1.525 110.331 108.800 0.010 0.000 2.564 135 G HA2 -0.377 3.583 3.960 0.000 0.000 0.273 135 G HA3 -0.377 3.583 3.960 0.000 0.000 0.273 135 G C 0.061 174.956 174.900 -0.008 0.000 1.242 135 G CA 0.024 45.117 45.100 -0.011 0.000 0.951 135 G HN 0.426 nan 8.290 nan 0.000 0.564 136 R N 0.794 121.286 120.500 -0.013 0.000 2.401 136 R HA 0.327 4.667 4.340 0.000 0.000 0.299 136 R C 0.722 177.004 176.300 -0.031 0.000 1.064 136 R CA 0.285 56.369 56.100 -0.027 0.000 1.000 136 R CB 0.281 30.568 30.300 -0.022 0.000 0.973 136 R HN 0.512 nan 8.270 nan 0.000 0.438 137 Q N 4.094 123.862 119.800 -0.054 0.000 2.189 137 Q HA 0.116 4.456 4.340 0.000 0.000 0.223 137 Q C -0.393 175.567 176.000 -0.067 0.000 0.828 137 Q CA 0.264 56.029 55.803 -0.062 0.000 0.967 137 Q CB 0.881 29.569 28.738 -0.083 0.000 1.139 137 Q HN 0.699 nan 8.270 nan 0.000 0.497 138 R N -1.502 118.958 120.500 -0.067 0.000 2.664 138 R HA 0.374 4.715 4.340 0.000 0.000 0.266 138 R C -1.149 175.110 176.300 -0.069 0.000 1.046 138 R CA -0.528 55.534 56.100 -0.064 0.000 0.885 138 R CB 0.440 30.702 30.300 -0.063 0.000 1.254 138 R HN -0.346 nan 8.270 nan 0.000 0.465 139 D N 0.547 120.908 120.400 -0.065 0.000 2.369 139 D HA 0.057 4.697 4.640 0.000 0.000 0.211 139 D C -0.376 175.871 176.300 -0.088 0.000 1.077 139 D CA 0.677 54.630 54.000 -0.078 0.000 0.842 139 D CB 0.677 41.437 40.800 -0.067 0.000 0.947 139 D HN 0.592 nan 8.370 nan 0.000 0.509 140 E N -0.951 119.206 120.200 -0.071 0.000 2.383 140 E HA 0.558 4.908 4.350 0.000 0.000 0.275 140 E C -1.329 175.246 176.600 -0.041 0.000 0.918 140 E CA -0.958 55.404 56.400 -0.063 0.000 0.764 140 E CB 2.336 32.005 29.700 -0.051 0.000 1.252 140 E HN -0.300 nan 8.360 nan 0.000 0.449 141 V N 1.870 121.770 119.914 -0.023 0.000 2.482 141 V HA 0.212 4.332 4.120 0.000 0.000 0.295 141 V C -0.505 175.607 176.094 0.031 0.000 1.026 141 V CA -0.817 61.490 62.300 0.012 0.000 0.856 141 V CB 1.481 33.319 31.823 0.024 0.000 1.001 141 V HN 0.695 nan 8.190 nan 0.000 0.424 142 E N 2.984 123.208 120.200 0.039 0.000 2.384 142 E HA 0.556 4.906 4.350 0.000 0.000 0.266 142 E C 0.004 176.642 176.600 0.063 0.000 1.012 142 E CA -0.040 56.387 56.400 0.044 0.000 0.901 142 E CB 1.379 31.101 29.700 0.036 0.000 0.967 142 E HN 0.806 nan 8.360 nan 0.000 0.435 143 A N 2.548 125.421 122.820 0.089 0.000 2.380 143 A HA 0.604 4.924 4.320 0.000 0.000 0.315 143 A C -0.883 176.734 177.584 0.055 0.000 1.101 143 A CA -0.832 51.267 52.037 0.104 0.000 0.771 143 A CB 0.693 19.812 19.000 0.197 0.000 1.287 143 A HN 0.461 nan 8.150 nan 0.000 0.436 144 L N -0.464 120.658 121.223 -0.169 0.000 2.332 144 L HA 0.920 5.260 4.340 0.000 0.000 0.269 144 L C 0.415 176.600 176.870 -1.141 0.000 1.016 144 L CA -0.605 53.929 54.840 -0.511 0.000 0.809 144 L CB 1.001 42.835 42.059 -0.376 0.000 1.280 144 L HN 0.667 nan 8.230 nan 0.000 0.447 145 G N 0.021 107.841 108.800 -1.633 0.000 2.356 145 G HA2 0.250 4.210 3.960 0.000 0.000 0.300 145 G HA3 0.250 4.210 3.960 0.000 0.000 0.300 145 G C -1.144 173.547 174.900 -0.348 0.000 1.107 145 G CA -0.225 44.004 45.100 -1.453 0.000 0.960 145 G HN 0.716 nan 8.290 nan 0.000 0.418 146 Y N 4.667 124.804 120.300 -0.272 0.000 2.650 146 Y HA 0.332 4.882 4.550 0.000 0.000 0.343 146 Y C 0.327 176.408 175.900 0.302 0.000 1.078 146 Y CA -1.032 57.065 58.100 -0.006 0.000 1.356 146 Y CB 0.330 38.809 38.460 0.031 0.000 1.204 146 Y HN 0.232 nan 8.280 nan 0.000 0.508 147 L N 5.817 127.294 121.223 0.422 0.000 2.371 147 L HA 0.348 4.688 4.340 0.000 0.000 0.272 147 L C -0.879 176.105 176.870 0.190 0.000 1.124 147 L CA -0.132 54.969 54.840 0.435 0.000 0.816 147 L CB 0.708 42.910 42.059 0.238 0.000 1.129 147 L HN 0.506 nan 8.230 nan 0.000 0.448 148 F N 1.483 121.552 119.950 0.198 0.000 2.551 148 F HA 0.461 4.988 4.527 -0.000 0.000 0.316 148 F C 0.024 175.782 175.800 -0.070 0.000 1.089 148 F CA -0.768 57.173 58.000 -0.098 0.000 0.915 148 F CB 1.827 40.543 39.000 -0.473 0.000 1.186 148 F HN 0.207 nan 8.300 nan 0.000 0.456 149 L N 3.699 124.952 121.223 0.050 0.000 2.483 149 L HA 0.227 4.567 4.340 0.000 0.000 0.276 149 L C -0.638 176.171 176.870 -0.102 0.000 1.213 149 L CA 0.168 54.998 54.840 -0.016 0.000 0.843 149 L CB 0.227 42.261 42.059 -0.042 0.000 1.107 149 L HN 0.413 nan 8.230 nan 0.000 0.487 150 L N 1.998 123.124 121.223 -0.163 0.000 2.385 150 L HA 0.553 4.893 4.340 0.000 0.000 0.273 150 L C 0.517 177.117 176.870 -0.449 0.000 0.990 150 L CA -0.669 53.995 54.840 -0.293 0.000 0.821 150 L CB 1.741 43.686 42.059 -0.191 0.000 1.279 150 L HN 0.642 nan 8.230 nan 0.000 0.412 151 G N 0.064 108.332 108.800 -0.886 0.000 2.606 151 G HA2 0.133 4.093 3.960 0.000 0.000 0.252 151 G HA3 0.133 4.093 3.960 0.000 0.000 0.252 151 G C -0.680 173.816 174.900 -0.674 0.000 1.206 151 G CA -0.244 44.085 45.100 -1.285 0.000 0.861 151 G HN 0.626 nan 8.290 nan 0.000 0.561 152 D N 1.107 121.285 120.400 -0.369 0.000 2.352 152 D HA 0.230 4.870 4.640 0.000 0.000 0.245 152 D C -1.262 175.091 176.300 0.088 0.000 1.224 152 D CA -2.136 51.806 54.000 -0.096 0.000 0.879 152 D CB 1.553 42.316 40.800 -0.061 0.000 1.057 152 D HN -0.059 nan 8.370 nan 0.000 0.491 153 P HA -0.089 nan 4.420 nan 0.000 0.219 153 P C 0.506 177.837 177.300 0.053 0.000 1.146 153 P CA 0.726 63.873 63.100 0.077 0.000 0.808 153 P CB 0.355 32.068 31.700 0.022 0.000 0.779 154 D N -0.886 119.535 120.400 0.035 0.000 2.371 154 D HA -0.046 4.594 4.640 0.000 0.000 0.221 154 D C 1.340 177.660 176.300 0.033 0.000 0.986 154 D CA 0.695 54.707 54.000 0.020 0.000 0.899 154 D CB -0.229 40.579 40.800 0.012 0.000 0.902 154 D HN 0.254 nan 8.370 nan 0.000 0.530 155 K N 0.068 120.506 120.400 0.063 0.000 2.487 155 K HA 0.021 4.341 4.320 0.000 0.000 0.192 155 K C 0.956 177.609 176.600 0.089 0.000 1.027 155 K CA 0.297 56.643 56.287 0.098 0.000 1.054 155 K CB 0.415 32.995 32.500 0.133 0.000 0.824 155 K HN 0.174 nan 8.250 nan 0.000 0.510 156 T N -1.681 112.837 114.554 -0.059 0.000 2.888 156 T HA 0.182 4.532 4.350 0.000 0.000 0.288 156 T C -0.212 174.314 174.700 -0.290 0.000 1.063 156 T CA -0.904 60.934 62.100 -0.435 0.000 1.010 156 T CB 1.787 70.201 68.868 -0.756 0.000 1.214 156 T HN -0.002 nan 8.240 nan 0.000 0.533 157 D N 0.410 120.577 120.400 -0.388 0.000 2.501 157 D HA 0.230 4.870 4.640 0.000 0.000 0.226 157 D C 0.236 176.409 176.300 -0.213 0.000 1.198 157 D CA -0.417 53.485 54.000 -0.163 0.000 0.830 157 D CB -0.505 40.287 40.800 -0.013 0.000 1.014 157 D HN 0.483 nan 8.370 nan 0.000 0.496 158 L N 1.001 122.008 121.223 -0.361 0.000 2.375 158 L HA 0.325 4.665 4.340 0.000 0.000 0.271 158 L C -1.630 175.012 176.870 -0.379 0.000 1.107 158 L CA -1.904 52.690 54.840 -0.410 0.000 0.806 158 L CB 1.030 42.687 42.059 -0.670 0.000 1.146 158 L HN -0.171 nan 8.230 nan 0.000 0.447 159 P HA 0.034 nan 4.420 nan 0.000 0.228 159 P C -0.791 176.196 177.300 -0.523 0.000 1.748 159 P CA -0.206 62.688 63.100 -0.343 0.000 0.909 159 P CB -0.455 31.120 31.700 -0.209 0.000 1.882 160 Y N 2.415 122.502 120.300 -0.354 0.000 2.578 160 Y HA 0.068 4.618 4.550 -0.000 0.000 0.339 160 Y C -1.092 174.639 175.900 -0.281 0.000 1.231 160 Y CA -1.856 56.044 58.100 -0.332 0.000 1.461 160 Y CB -0.706 37.608 38.460 -0.243 0.000 1.323 160 Y HN 0.208 nan 8.280 nan 0.000 0.590 161 P HA 0.115 nan 4.420 nan 0.000 0.269 161 P C -0.587 176.513 177.300 -0.334 0.000 1.209 161 P CA -0.023 62.928 63.100 -0.249 0.000 0.776 161 P CB 0.864 32.425 31.700 -0.231 0.000 0.876 162 R N 0.886 121.102 120.500 -0.474 0.000 2.892 162 R HA 0.459 4.799 4.340 0.000 0.000 0.265 162 R C -0.538 175.432 176.300 -0.550 0.000 1.025 162 R CA -1.359 54.514 56.100 -0.378 0.000 0.982 162 R CB 0.387 30.583 30.300 -0.173 0.000 1.185 162 R HN 0.193 nan 8.270 nan 0.000 0.484 163 V N 1.190 120.963 119.914 -0.235 0.000 2.617 163 V HA 0.292 4.412 4.120 0.000 0.000 0.304 163 V C 0.345 176.369 176.094 -0.117 0.000 1.040 163 V CA 0.492 62.738 62.300 -0.091 0.000 1.149 163 V CB 0.568 32.410 31.823 0.031 0.000 0.914 163 V HN 0.878 nan 8.190 nan 0.000 0.487 164 A N 3.974 126.739 122.820 -0.092 0.000 2.511 164 A HA 0.561 4.881 4.320 0.000 0.000 0.292 164 A C -0.128 177.439 177.584 -0.028 0.000 1.045 164 A CA -0.246 51.753 52.037 -0.063 0.000 0.870 164 A CB 0.739 19.685 19.000 -0.089 0.000 1.361 164 A HN 0.989 nan 8.150 nan 0.000 0.396 165 D N 1.752 122.147 120.400 -0.009 0.000 2.737 165 D HA -0.103 4.537 4.640 0.000 0.000 0.238 165 D C -1.640 174.672 176.300 0.020 0.000 1.157 165 D CA 1.167 55.170 54.000 0.005 0.000 0.694 165 D CB -0.545 40.257 40.800 0.003 0.000 1.021 165 D HN 0.488 nan 8.370 nan 0.000 0.420 166 P HA 0.057 nan 4.420 nan 0.000 0.271 166 P C 1.056 178.381 177.300 0.041 0.000 1.216 166 P CA -0.452 62.676 63.100 0.048 0.000 0.776 166 P CB 1.435 33.164 31.700 0.050 0.000 0.881 167 V N 1.043 120.985 119.914 0.048 0.000 2.878 167 V HA -0.015 4.105 4.120 0.000 0.000 0.250 167 V C 0.875 176.991 176.094 0.036 0.000 1.075 167 V CA 1.830 64.152 62.300 0.037 0.000 1.096 167 V CB -0.842 31.004 31.823 0.038 0.000 0.724 167 V HN 0.760 nan 8.190 nan 0.000 0.467 168 D N -2.688 117.742 120.400 0.050 0.000 2.768 168 D HA 0.422 5.062 4.640 0.000 0.000 0.327 168 D C 0.732 177.077 176.300 0.074 0.000 1.302 168 D CA 0.060 54.093 54.000 0.055 0.000 0.897 168 D CB 1.086 41.915 40.800 0.048 0.000 1.420 168 D HN -0.092 nan 8.370 nan 0.000 0.494 169 A N -0.229 122.645 122.820 0.091 0.000 1.972 169 A HA -0.121 4.199 4.320 0.000 0.000 0.219 169 A C 1.740 179.399 177.584 0.126 0.000 1.169 169 A CA 1.414 53.510 52.037 0.100 0.000 0.635 169 A CB -1.244 17.826 19.000 0.116 0.000 0.810 169 A HN 0.659 nan 8.150 nan 0.000 0.446 170 W N 0.961 122.241 121.300 -0.033 0.000 2.363 170 W HA -0.172 4.488 4.660 0.000 0.000 0.296 170 W C 0.431 176.886 176.519 -0.106 0.000 1.212 170 W CA 1.653 58.955 57.345 -0.071 0.000 1.260 170 W CB -0.086 29.327 29.460 -0.079 0.000 1.131 170 W HN 0.358 nan 8.180 nan 0.000 0.530 171 D N 0.283 120.623 120.400 -0.101 0.000 2.371 171 D HA -0.095 4.545 4.640 0.000 0.000 0.221 171 D C 1.599 177.890 176.300 -0.015 0.000 0.986 171 D CA 1.110 55.056 54.000 -0.091 0.000 0.899 171 D CB -0.034 40.810 40.800 0.074 0.000 0.902 171 D HN 0.477 nan 8.370 nan 0.000 0.530 172 E N -0.459 119.694 120.200 -0.079 0.000 2.134 172 E HA -0.040 4.310 4.350 0.000 0.000 0.194 172 E C 2.247 178.770 176.600 -0.128 0.000 0.937 172 E CA 0.335 56.721 56.400 -0.024 0.000 0.874 172 E CB 0.278 29.981 29.700 0.005 0.000 0.853 172 E HN 0.149 nan 8.360 nan 0.000 0.471 173 V N 1.187 120.981 119.914 -0.200 0.000 2.667 173 V HA -0.136 3.984 4.120 0.000 0.000 0.252 173 V C 2.254 178.133 176.094 -0.358 0.000 1.065 173 V CA 1.733 63.925 62.300 -0.180 0.000 1.083 173 V CB -0.883 30.911 31.823 -0.048 0.000 0.692 173 V HN 0.187 nan 8.190 nan 0.000 0.468 174 R N -0.646 119.358 120.500 -0.827 0.000 2.285 174 R HA -0.036 4.304 4.340 0.000 0.000 0.213 174 R C 1.298 177.248 176.300 -0.583 0.000 1.068 174 R CA 1.534 57.072 56.100 -0.936 0.000 1.004 174 R CB -0.574 28.669 30.300 -1.763 0.000 0.873 174 R HN 0.550 nan 8.270 nan 0.000 0.467 175 Y N 0.334 120.519 120.300 -0.191 0.000 2.584 175 Y HA 0.455 5.005 4.550 -0.000 0.000 0.254 175 Y C 0.109 175.950 175.900 -0.099 0.000 1.177 175 Y CA -0.753 57.273 58.100 -0.122 0.000 1.216 175 Y CB 0.439 38.829 38.460 -0.116 0.000 1.172 175 Y HN -0.091 nan 8.280 nan 0.000 0.529 176 R N 0.006 120.504 120.500 -0.003 0.000 2.912 176 R HA 0.286 4.626 4.340 0.000 0.000 0.262 176 R C -0.433 175.833 176.300 -0.058 0.000 1.057 176 R CA -1.151 54.938 56.100 -0.018 0.000 0.981 176 R CB 1.686 31.979 30.300 -0.013 0.000 1.201 176 R HN 0.107 nan 8.270 nan 0.000 0.484 177 E N 0.625 120.784 120.200 -0.069 0.000 2.467 177 E HA 0.124 4.474 4.350 0.000 0.000 0.264 177 E C -1.187 175.368 176.600 -0.074 0.000 1.020 177 E CA 0.256 56.593 56.400 -0.105 0.000 0.945 177 E CB 0.615 30.258 29.700 -0.094 0.000 0.942 177 E HN 0.586 nan 8.360 nan 0.000 0.449 178 A N 5.818 128.585 122.820 -0.087 0.000 2.679 178 A HA 0.332 4.652 4.320 0.000 0.000 0.288 178 A C -0.394 177.159 177.584 -0.052 0.000 1.160 178 A CA -0.587 51.427 52.037 -0.039 0.000 0.763 178 A CB 0.861 19.868 19.000 0.011 0.000 1.270 178 A HN 0.620 nan 8.150 nan 0.000 0.417 179 M N 1.468 121.041 119.600 -0.045 0.000 2.410 179 M HA 0.147 4.627 4.480 0.000 0.000 0.376 179 M C 0.304 176.591 176.300 -0.022 0.000 1.051 179 M CA 0.606 55.877 55.300 -0.048 0.000 0.949 179 M CB 0.385 32.944 32.600 -0.069 0.000 1.577 179 M HN 0.863 nan 8.290 nan 0.000 0.560 180 T N -3.748 110.799 114.554 -0.011 0.000 2.883 180 T HA 0.558 4.908 4.350 0.000 0.000 0.296 180 T C -2.558 172.145 174.700 0.005 0.000 1.117 180 T CA -1.396 60.703 62.100 -0.003 0.000 1.006 180 T CB 2.609 71.474 68.868 -0.005 0.000 1.191 180 T HN -0.268 nan 8.240 nan 0.000 0.508 181 P HA -0.072 nan 4.420 nan 0.000 0.215 181 P C 1.410 178.713 177.300 0.005 0.000 1.153 181 P CA 1.005 64.111 63.100 0.009 0.000 0.853 181 P CB 0.166 31.871 31.700 0.009 0.000 0.788 182 E N -0.302 119.898 120.200 0.001 0.000 2.058 182 E HA -0.221 4.129 4.350 0.000 0.000 0.194 182 E C 1.913 178.518 176.600 0.007 0.000 0.997 182 E CA 1.351 57.750 56.400 -0.001 0.000 0.801 182 E CB -0.482 29.215 29.700 -0.004 0.000 0.746 182 E HN 0.069 nan 8.360 nan 0.000 0.450 183 A N 0.429 123.256 122.820 0.010 0.000 1.902 183 A HA -0.127 4.193 4.320 0.000 0.000 0.217 183 A C 2.393 180.002 177.584 0.041 0.000 1.181 183 A CA 1.382 53.431 52.037 0.021 0.000 0.623 183 A CB -0.580 18.426 19.000 0.010 0.000 0.818 183 A HN 0.228 nan 8.150 nan 0.000 0.443 184 V N -0.173 119.762 119.914 0.035 0.000 2.358 184 V HA -0.229 3.891 4.120 0.000 0.000 0.246 184 V C 3.054 179.162 176.094 0.024 0.000 1.047 184 V CA 1.864 64.191 62.300 0.045 0.000 1.035 184 V CB -1.179 30.662 31.823 0.031 0.000 0.658 184 V HN 0.608 nan 8.190 nan 0.000 0.452 185 A N 0.339 123.162 122.820 0.005 0.000 1.978 185 A HA -0.235 4.085 4.320 0.000 0.000 0.220 185 A C 2.023 179.622 177.584 0.025 0.000 1.170 185 A CA 2.045 54.075 52.037 -0.012 0.000 0.636 185 A CB -0.641 18.343 19.000 -0.027 0.000 0.810 185 A HN 0.594 nan 8.150 nan 0.000 0.448 186 N N 0.054 118.781 118.700 0.046 0.000 2.244 186 N HA -0.042 4.698 4.740 0.000 0.000 0.183 186 N C 1.599 177.198 175.510 0.149 0.000 1.016 186 N CA 1.027 54.126 53.050 0.081 0.000 0.866 186 N CB -0.442 38.081 38.487 0.061 0.000 0.980 186 N HN 0.525 nan 8.380 nan 0.000 0.430 187 L N 0.456 121.778 121.223 0.165 0.000 2.046 187 L HA -0.117 4.223 4.340 0.000 0.000 0.208 187 L C 2.381 179.389 176.870 0.231 0.000 1.077 187 L CA 1.205 56.224 54.840 0.299 0.000 0.747 187 L CB -0.529 41.720 42.059 0.316 0.000 0.896 187 L HN 0.115 nan 8.230 nan 0.000 0.432 188 A N 0.214 123.058 122.820 0.040 0.000 1.877 188 A HA -0.212 4.108 4.320 0.000 0.000 0.216 188 A C 2.369 180.048 177.584 0.158 0.000 1.186 188 A CA 1.538 53.444 52.037 -0.219 0.000 0.620 188 A CB -0.506 18.072 19.000 -0.702 0.000 0.822 188 A HN 0.305 nan 8.150 nan 0.000 0.443 189 R N -0.515 120.176 120.500 0.319 0.000 2.083 189 R HA -0.143 4.197 4.340 0.000 0.000 0.237 189 R C 2.479 179.009 176.300 0.383 0.000 1.137 189 R CA 1.397 57.768 56.100 0.450 0.000 0.951 189 R CB -0.525 29.910 30.300 0.224 0.000 0.851 189 R HN 0.524 nan 8.270 nan 0.000 0.434 190 A N 1.101 124.101 122.820 0.299 0.000 1.898 190 A HA -0.077 4.243 4.320 0.000 0.000 0.216 190 A C 2.361 180.068 177.584 0.206 0.000 1.181 190 A CA 1.609 53.825 52.037 0.298 0.000 0.620 190 A CB -0.601 18.645 19.000 0.409 0.000 0.819 190 A HN 0.409 nan 8.150 nan 0.000 0.442 191 A N -1.597 121.291 122.820 0.114 0.000 1.930 191 A HA -0.068 4.252 4.320 0.000 0.000 0.217 191 A C 2.114 179.795 177.584 0.162 0.000 1.175 191 A CA 1.580 53.547 52.037 -0.116 0.000 0.627 191 A CB -0.757 18.166 19.000 -0.128 0.000 0.815 191 A HN 0.733 nan 8.150 nan 0.000 0.443 192 Y N 1.196 121.610 120.300 0.192 0.000 2.145 192 Y HA -0.212 4.338 4.550 -0.000 0.000 0.286 192 Y C 1.776 177.686 175.900 0.018 0.000 1.145 192 Y CA 2.025 60.197 58.100 0.121 0.000 1.148 192 Y CB -0.220 38.319 38.460 0.132 0.000 0.981 192 Y HN 0.331 nan 8.280 nan 0.000 0.507 193 D N -0.135 120.287 120.400 0.035 0.000 2.144 193 D HA -0.172 4.468 4.640 0.000 0.000 0.199 193 D C 2.235 178.378 176.300 -0.261 0.000 0.984 193 D CA 1.344 55.288 54.000 -0.092 0.000 0.834 193 D CB -0.282 40.555 40.800 0.062 0.000 0.955 193 D HN 0.397 nan 8.370 nan 0.000 0.465 194 R N -1.014 119.284 120.500 -0.335 0.000 2.080 194 R HA -0.071 4.269 4.340 0.000 0.000 0.222 194 R C 1.415 177.263 176.300 -0.754 0.000 1.107 194 R CA 0.965 56.709 56.100 -0.594 0.000 0.980 194 R CB 0.082 29.855 30.300 -0.879 0.000 0.879 194 R HN 0.214 nan 8.270 nan 0.000 0.439 195 Y N -1.732 118.259 120.300 -0.515 0.000 2.483 195 Y HA 0.356 4.906 4.550 0.000 0.000 0.258 195 Y C 1.268 176.681 175.900 -0.812 0.000 1.083 195 Y CA 0.329 57.991 58.100 -0.730 0.000 1.283 195 Y CB 0.997 38.723 38.460 -1.223 0.000 1.178 195 Y HN 0.327 nan 8.280 nan 0.000 0.515 196 G N 0.275 108.683 108.800 -0.653 0.000 2.137 196 G HA2 -0.288 3.672 3.960 0.000 0.000 0.237 196 G HA3 -0.288 3.672 3.960 0.000 0.000 0.237 196 G C -0.212 174.484 174.900 -0.339 0.000 1.002 196 G CA -0.442 44.283 45.100 -0.625 0.000 0.702 196 G HN 0.107 nan 8.290 nan 0.000 0.515 197 F N 0.347 120.195 119.950 -0.170 0.000 2.629 197 F HA 0.304 4.831 4.527 -0.000 0.000 0.377 197 F C 1.709 177.324 175.800 -0.307 0.000 1.101 197 F CA 0.630 58.429 58.000 -0.336 0.000 1.301 197 F CB 0.638 39.189 39.000 -0.747 0.000 1.062 197 F HN 0.043 nan 8.300 nan 0.000 0.583 198 K N 0.990 121.343 120.400 -0.078 0.000 2.373 198 K HA 0.182 4.502 4.320 0.000 0.000 0.202 198 K C -0.892 175.599 176.600 -0.182 0.000 1.025 198 K CA 0.015 56.250 56.287 -0.086 0.000 1.115 198 K CB 0.231 32.735 32.500 0.008 0.000 0.858 198 K HN 0.624 nan 8.250 nan 0.000 0.525 199 D N -0.347 119.807 120.400 -0.410 0.000 2.964 199 D HA 0.368 5.008 4.640 0.000 0.000 0.234 199 D C -1.266 174.600 176.300 -0.724 0.000 1.223 199 D CA -0.419 53.363 54.000 -0.362 0.000 0.889 199 D CB 1.294 41.959 40.800 -0.225 0.000 1.609 199 D HN -0.171 nan 8.370 nan 0.000 0.523 200 F N 1.192 121.035 119.950 -0.179 0.000 2.569 200 F HA 0.452 4.979 4.527 0.000 0.000 0.312 200 F C -0.071 175.605 175.800 -0.208 0.000 1.109 200 F CA -0.950 56.920 58.000 -0.216 0.000 0.919 200 F CB 2.162 41.079 39.000 -0.138 0.000 1.211 200 F HN -0.005 nan 8.300 nan 0.000 0.446 201 K N 3.350 123.724 120.400 -0.043 0.000 2.345 201 K HA 0.682 5.002 4.320 0.000 0.000 0.255 201 K C -1.884 174.713 176.600 -0.005 0.000 0.934 201 K CA -0.846 55.366 56.287 -0.124 0.000 0.801 201 K CB 1.788 34.089 32.500 -0.331 0.000 1.137 201 K HN 0.641 nan 8.250 nan 0.000 0.424 202 L N 3.927 125.135 121.223 -0.025 0.000 2.282 202 L HA 0.402 4.742 4.340 0.000 0.000 0.288 202 L C -0.730 176.085 176.870 -0.091 0.000 1.033 202 L CA -0.315 54.507 54.840 -0.031 0.000 0.807 202 L CB 1.032 43.083 42.059 -0.013 0.000 1.209 202 L HN 0.535 nan 8.230 nan 0.000 0.423 203 K N 3.745 123.987 120.400 -0.264 0.000 2.378 203 K HA 0.558 4.878 4.320 0.000 0.000 0.288 203 K C 0.151 176.645 176.600 -0.178 0.000 1.057 203 K CA 0.471 56.549 56.287 -0.349 0.000 0.971 203 K CB 0.560 32.449 32.500 -1.018 0.000 0.975 203 K HN 0.796 nan 8.250 nan 0.000 0.475 204 G N 1.818 110.555 108.800 -0.105 0.000 2.940 204 G HA2 0.463 4.423 3.960 0.000 0.000 0.164 204 G HA3 0.463 4.423 3.960 0.000 0.000 0.164 204 G C 0.336 175.217 174.900 -0.031 0.000 1.326 204 G CA -0.483 44.594 45.100 -0.039 0.000 1.020 204 G HN 1.092 nan 8.290 nan 0.000 0.586 205 G N -2.379 106.412 108.800 -0.015 0.000 2.160 205 G HA2 -0.148 3.812 3.960 0.000 0.000 0.251 205 G HA3 -0.148 3.812 3.960 0.000 0.000 0.251 205 G C 0.571 175.546 174.900 0.124 0.000 1.008 205 G CA 0.866 45.981 45.100 0.025 0.000 0.724 205 G HN 1.144 nan 8.290 nan 0.000 0.514 206 V N -0.786 119.205 119.914 0.129 0.000 3.054 206 V HA 0.417 4.537 4.120 0.000 0.000 0.227 206 V C 1.694 177.858 176.094 0.116 0.000 1.252 206 V CA 1.201 63.569 62.300 0.113 0.000 1.279 206 V CB -0.113 31.744 31.823 0.055 0.000 1.118 206 V HN 0.307 nan 8.190 nan 0.000 0.504 207 L N -0.121 121.168 121.223 0.111 0.000 2.544 207 L HA 0.489 4.829 4.340 0.000 0.000 0.256 207 L C 0.436 177.371 176.870 0.109 0.000 1.097 207 L CA -0.813 54.081 54.840 0.091 0.000 0.812 207 L CB 0.246 42.342 42.059 0.063 0.000 1.440 207 L HN 0.101 nan 8.230 nan 0.000 0.496 208 R N 0.088 120.620 120.500 0.053 0.000 2.640 208 R HA -0.004 4.336 4.340 0.000 0.000 0.270 208 R C 1.237 177.527 176.300 -0.018 0.000 1.024 208 R CA 0.471 56.569 56.100 -0.002 0.000 1.085 208 R CB 0.098 30.384 30.300 -0.025 0.000 0.963 208 R HN 0.857 nan 8.270 nan 0.000 0.426 209 G N 2.607 111.292 108.800 -0.192 0.000 2.513 209 G HA2 -0.345 3.615 3.960 0.000 0.000 0.219 209 G HA3 -0.345 3.615 3.960 0.000 0.000 0.219 209 G C 0.850 175.616 174.900 -0.223 0.000 1.160 209 G CA 1.024 45.868 45.100 -0.426 0.000 0.767 209 G HN 0.658 nan 8.290 nan 0.000 0.571 210 E N 0.748 120.831 120.200 -0.194 0.000 2.160 210 E HA -0.052 4.298 4.350 0.000 0.000 0.195 210 E C 2.283 178.861 176.600 -0.036 0.000 0.991 210 E CA 1.296 57.633 56.400 -0.105 0.000 0.810 210 E CB -0.219 29.427 29.700 -0.089 0.000 0.742 210 E HN 0.624 nan 8.360 nan 0.000 0.466 211 E N 0.741 120.932 120.200 -0.015 0.000 2.106 211 E HA -0.147 4.203 4.350 0.000 0.000 0.192 211 E C 1.865 178.488 176.600 0.040 0.000 0.984 211 E CA 0.981 57.389 56.400 0.013 0.000 0.806 211 E CB -0.005 29.706 29.700 0.018 0.000 0.750 211 E HN 0.361 nan 8.360 nan 0.000 0.458 212 E N 0.540 120.787 120.200 0.077 0.000 2.106 212 E HA -0.129 4.221 4.350 0.000 0.000 0.192 212 E C 2.066 178.727 176.600 0.102 0.000 0.984 212 E CA 0.742 57.211 56.400 0.116 0.000 0.806 212 E CB -0.067 29.764 29.700 0.219 0.000 0.750 212 E HN 0.212 nan 8.360 nan 0.000 0.458 213 A N 1.720 124.591 122.820 0.084 0.000 1.972 213 A HA -0.212 4.108 4.320 0.000 0.000 0.219 213 A C 1.604 179.213 177.584 0.042 0.000 1.169 213 A CA 1.594 53.669 52.037 0.063 0.000 0.635 213 A CB -0.249 18.766 19.000 0.025 0.000 0.810 213 A HN 0.070 nan 8.150 nan 0.000 0.446 214 D N -0.689 119.729 120.400 0.030 0.000 2.224 214 D HA -0.080 4.560 4.640 0.000 0.000 0.205 214 D C 1.912 178.230 176.300 0.030 0.000 0.965 214 D CA 0.992 55.007 54.000 0.025 0.000 0.852 214 D CB -0.481 40.328 40.800 0.015 0.000 0.947 214 D HN 0.460 nan 8.370 nan 0.000 0.494 215 C N 0.710 120.031 119.300 0.035 0.000 2.446 215 C HA -0.069 4.391 4.460 0.000 0.000 0.277 215 C C 2.658 177.670 174.990 0.036 0.000 1.275 215 C CA -0.095 58.942 59.018 0.032 0.000 1.727 215 C CB -0.636 27.124 27.740 0.033 0.000 2.010 215 C HN 0.335 nan 8.230 nan 0.000 0.486 216 I N 1.247 121.845 120.570 0.046 0.000 2.226 216 I HA -0.160 4.010 4.170 0.000 0.000 0.245 216 I C 2.613 178.773 176.117 0.073 0.000 1.100 216 I CA 1.619 62.950 61.300 0.053 0.000 1.374 216 I CB -1.237 36.792 38.000 0.048 0.000 1.057 216 I HN 0.427 nan 8.210 nan 0.000 0.413 217 R N 0.841 121.379 120.500 0.063 0.000 2.083 217 R HA -0.164 4.176 4.340 0.000 0.000 0.237 217 R C 2.390 178.742 176.300 0.087 0.000 1.137 217 R CA 1.731 57.880 56.100 0.082 0.000 0.951 217 R CB -0.521 29.811 30.300 0.054 0.000 0.851 217 R HN 0.375 nan 8.270 nan 0.000 0.434 218 A N 1.199 124.047 122.820 0.047 0.000 1.902 218 A HA -0.120 4.200 4.320 0.000 0.000 0.217 218 A C 2.210 179.801 177.584 0.012 0.000 1.181 218 A CA 1.136 53.184 52.037 0.018 0.000 0.623 218 A CB -0.505 18.498 19.000 0.005 0.000 0.818 218 A HN 0.181 nan 8.150 nan 0.000 0.443 219 L N -1.622 119.622 121.223 0.034 0.000 2.046 219 L HA -0.208 4.132 4.340 0.000 0.000 0.208 219 L C 2.650 179.577 176.870 0.096 0.000 1.077 219 L CA 1.786 56.647 54.840 0.034 0.000 0.747 219 L CB -0.579 41.492 42.059 0.020 0.000 0.896 219 L HN 0.650 nan 8.230 nan 0.000 0.432 220 H N -0.071 119.017 119.070 0.031 0.000 2.387 220 H HA -0.145 4.411 4.556 0.000 0.000 0.299 220 H C 2.144 177.477 175.328 0.008 0.000 1.090 220 H CA 1.443 57.516 56.048 0.043 0.000 1.332 220 H CB 0.233 30.018 29.762 0.038 0.000 1.386 220 H HN 0.155 nan 8.280 nan 0.000 0.516 221 E N 0.139 120.292 120.200 -0.078 0.000 2.106 221 E HA -0.081 4.269 4.350 0.000 0.000 0.192 221 E C 2.339 178.801 176.600 -0.230 0.000 0.984 221 E CA 0.962 57.263 56.400 -0.166 0.000 0.806 221 E CB -0.476 29.177 29.700 -0.077 0.000 0.750 221 E HN 0.621 nan 8.360 nan 0.000 0.458 222 A N -0.036 122.650 122.820 -0.223 0.000 1.929 222 A HA -0.034 4.286 4.320 0.000 0.000 0.216 222 A C 0.641 177.771 177.584 -0.757 0.000 1.176 222 A CA 0.750 52.524 52.037 -0.439 0.000 0.628 222 A CB -0.038 18.750 19.000 -0.353 0.000 0.816 222 A HN 0.128 nan 8.150 nan 0.000 0.444 223 F N -1.331 118.527 119.950 -0.155 0.000 2.660 223 F HA 0.369 4.896 4.527 0.000 0.000 0.352 223 F C -2.192 173.539 175.800 -0.116 0.000 1.257 223 F CA -1.963 55.964 58.000 -0.122 0.000 1.200 223 F CB 1.607 40.587 39.000 -0.033 0.000 1.473 223 F HN 0.011 nan 8.300 nan 0.000 0.561 224 P HA -0.124 nan 4.420 nan 0.000 0.222 224 P C 1.054 178.372 177.300 0.030 0.000 1.147 224 P CA 1.325 64.277 63.100 -0.245 0.000 0.790 224 P CB 0.402 31.958 31.700 -0.239 0.000 0.780 225 E N -1.212 119.044 120.200 0.093 0.000 2.481 225 E HA 0.206 4.556 4.350 0.000 0.000 0.198 225 E C 0.829 177.515 176.600 0.144 0.000 1.027 225 E CA -0.129 56.342 56.400 0.118 0.000 0.900 225 E CB -0.090 29.664 29.700 0.090 0.000 0.993 225 E HN 0.107 nan 8.360 nan 0.000 0.482 226 A N 1.609 124.546 122.820 0.196 0.000 2.407 226 A HA 0.283 4.603 4.320 0.000 0.000 0.248 226 A C 0.234 177.910 177.584 0.152 0.000 1.082 226 A CA -0.191 51.955 52.037 0.182 0.000 0.785 226 A CB 0.247 19.432 19.000 0.309 0.000 1.020 226 A HN 0.001 nan 8.150 nan 0.000 0.489 227 R N 0.917 121.464 120.500 0.078 0.000 2.308 227 R HA 0.509 4.849 4.340 0.000 0.000 0.305 227 R C -0.953 175.353 176.300 0.009 0.000 1.053 227 R CA -0.009 56.115 56.100 0.039 0.000 0.957 227 R CB 0.574 30.880 30.300 0.011 0.000 1.022 227 R HN 0.633 nan 8.270 nan 0.000 0.461 228 L N 1.838 123.050 121.223 -0.019 0.000 2.342 228 L HA 0.799 5.139 4.340 0.000 0.000 0.271 228 L C -0.327 176.409 176.870 -0.224 0.000 1.008 228 L CA -0.912 53.900 54.840 -0.046 0.000 0.818 228 L CB 2.082 44.161 42.059 0.033 0.000 1.296 228 L HN 0.690 nan 8.230 nan 0.000 0.427 229 A N 2.372 125.020 122.820 -0.288 0.000 2.556 229 A HA 0.867 5.187 4.320 0.000 0.000 0.294 229 A C -1.882 175.573 177.584 -0.215 0.000 1.091 229 A CA -0.453 51.312 52.037 -0.452 0.000 0.704 229 A CB 2.142 20.564 19.000 -0.963 0.000 1.300 229 A HN 0.495 nan 8.150 nan 0.000 0.406 230 L N 0.837 121.969 121.223 -0.151 0.000 2.386 230 L HA 0.800 5.140 4.340 0.000 0.000 0.271 230 L C -1.495 175.317 176.870 -0.097 0.000 0.993 230 L CA -0.123 54.671 54.840 -0.077 0.000 0.819 230 L CB 2.096 44.154 42.059 -0.001 0.000 1.294 230 L HN 0.697 nan 8.230 nan 0.000 0.414 231 D N 5.748 126.084 120.400 -0.107 0.000 2.375 231 D HA 0.471 5.111 4.640 0.000 0.000 0.259 231 D C -2.344 173.837 176.300 -0.197 0.000 1.235 231 D CA -1.700 52.232 54.000 -0.113 0.000 0.924 231 D CB 1.802 42.602 40.800 0.001 0.000 1.143 231 D HN 0.341 nan 8.370 nan 0.000 0.529 232 P HA 0.177 nan 4.420 nan 0.000 0.256 232 P C -0.604 176.479 177.300 -0.362 0.000 1.384 232 P CA -0.159 62.619 63.100 -0.536 0.000 0.879 232 P CB -0.407 30.471 31.700 -1.371 0.000 1.403 233 N N 0.263 118.842 118.700 -0.201 0.000 2.716 233 N HA -0.207 4.533 4.740 0.000 0.000 0.250 233 N C 0.974 176.411 175.510 -0.121 0.000 1.033 233 N CA 0.953 53.950 53.050 -0.088 0.000 0.727 233 N CB -1.617 36.887 38.487 0.027 0.000 0.950 233 N HN 0.374 nan 8.380 nan 0.000 0.541 234 G N -2.022 106.650 108.800 -0.215 0.000 2.162 234 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 234 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 234 G C 1.047 175.860 174.900 -0.145 0.000 0.976 234 G CA 0.614 45.613 45.100 -0.169 0.000 0.655 234 G HN 0.896 nan 8.290 nan 0.000 0.533 235 A N -1.014 121.676 122.820 -0.216 0.000 2.067 235 A HA 0.321 4.641 4.320 0.000 0.000 0.219 235 A C 1.115 178.757 177.584 0.097 0.000 1.158 235 A CA 1.167 53.153 52.037 -0.085 0.000 0.661 235 A CB -0.189 18.769 19.000 -0.071 0.000 0.801 235 A HN 0.590 nan 8.150 nan 0.000 0.452 236 W N 0.704 121.989 121.300 -0.024 0.000 2.381 236 W HA 0.459 5.119 4.660 0.000 0.000 0.329 236 W C 0.096 176.614 176.519 -0.002 0.000 1.157 236 W CA -1.613 55.724 57.345 -0.013 0.000 1.240 236 W CB 0.443 29.894 29.460 -0.015 0.000 1.199 236 W HN -0.084 nan 8.180 nan 0.000 0.579 237 K N 2.016 122.571 120.400 0.259 0.000 2.319 237 K HA -0.001 4.319 4.320 0.000 0.000 0.265 237 K C 1.019 177.724 176.600 0.174 0.000 1.000 237 K CA -0.381 56.008 56.287 0.169 0.000 0.943 237 K CB 0.669 33.254 32.500 0.142 0.000 0.950 237 K HN 0.408 nan 8.250 nan 0.000 0.485 238 L N 2.445 123.748 121.223 0.132 0.000 2.013 238 L HA -0.239 4.101 4.340 0.000 0.000 0.212 238 L C 1.357 178.323 176.870 0.161 0.000 1.073 238 L CA 2.051 56.983 54.840 0.153 0.000 0.753 238 L CB -0.447 41.664 42.059 0.087 0.000 0.890 238 L HN 0.565 nan 8.230 nan 0.000 0.432 239 D N -0.645 119.815 120.400 0.101 0.000 2.144 239 D HA -0.211 4.429 4.640 0.000 0.000 0.199 239 D C 2.109 178.448 176.300 0.065 0.000 0.984 239 D CA 1.399 55.442 54.000 0.072 0.000 0.834 239 D CB 0.002 40.829 40.800 0.046 0.000 0.955 239 D HN 0.541 nan 8.370 nan 0.000 0.465 240 E N 0.872 121.111 120.200 0.065 0.000 2.106 240 E HA -0.055 4.295 4.350 0.000 0.000 0.192 240 E C 1.881 178.470 176.600 -0.018 0.000 0.984 240 E CA 1.276 57.666 56.400 -0.016 0.000 0.806 240 E CB -0.244 29.424 29.700 -0.052 0.000 0.750 240 E HN 0.137 nan 8.360 nan 0.000 0.458 241 A N 0.137 123.065 122.820 0.179 0.000 1.902 241 A HA -0.131 4.189 4.320 0.000 0.000 0.217 241 A C 2.474 180.288 177.584 0.383 0.000 1.181 241 A CA 1.657 53.923 52.037 0.381 0.000 0.623 241 A CB -0.804 18.475 19.000 0.464 0.000 0.818 241 A HN 0.199 nan 8.150 nan 0.000 0.443 242 V N 0.015 120.111 119.914 0.303 0.000 2.295 242 V HA -0.264 3.856 4.120 0.000 0.000 0.246 242 V C 2.641 178.768 176.094 0.055 0.000 1.049 242 V CA 2.313 64.697 62.300 0.140 0.000 1.024 242 V CB -0.837 31.003 31.823 0.030 0.000 0.648 242 V HN 0.654 nan 8.190 nan 0.000 0.447 243 R N -0.241 120.272 120.500 0.023 0.000 2.073 243 R HA -0.138 4.202 4.340 0.000 0.000 0.234 243 R C 2.204 178.474 176.300 -0.050 0.000 1.134 243 R CA 1.766 57.851 56.100 -0.025 0.000 0.952 243 R CB -0.285 29.988 30.300 -0.045 0.000 0.850 243 R HN 0.394 nan 8.270 nan 0.000 0.433 244 V N 0.754 120.611 119.914 -0.095 0.000 2.453 244 V HA -0.153 3.967 4.120 0.000 0.000 0.247 244 V C 2.083 178.159 176.094 -0.030 0.000 1.048 244 V CA 1.361 63.567 62.300 -0.158 0.000 1.049 244 V CB -0.088 31.455 31.823 -0.466 0.000 0.672 244 V HN 0.339 nan 8.190 nan 0.000 0.457 245 L N -1.219 120.051 121.223 0.080 0.000 2.354 245 L HA 0.072 4.412 4.340 0.000 0.000 0.212 245 L C 2.534 179.438 176.870 0.057 0.000 1.091 245 L CA 0.427 55.355 54.840 0.148 0.000 0.828 245 L CB -0.430 41.840 42.059 0.353 0.000 0.973 245 L HN 0.237 nan 8.230 nan 0.000 0.461 246 E N 0.869 121.077 120.200 0.013 0.000 2.086 246 E HA -0.221 4.129 4.350 0.000 0.000 0.200 246 E C -0.439 176.136 176.600 -0.042 0.000 1.012 246 E CA 1.642 58.014 56.400 -0.046 0.000 0.812 246 E CB -1.229 28.442 29.700 -0.049 0.000 0.743 246 E HN 0.424 nan 8.360 nan 0.000 0.453 247 P HA -0.056 nan 4.420 nan 0.000 0.233 247 P C 1.266 178.567 177.300 0.003 0.000 1.167 247 P CA 0.953 64.052 63.100 -0.002 0.000 0.770 247 P CB -0.141 31.558 31.700 -0.003 0.000 0.837 248 I N -4.321 116.243 120.570 -0.009 0.000 4.009 248 I HA 0.255 4.425 4.170 0.000 0.000 0.331 248 I C 1.553 177.641 176.117 -0.048 0.000 1.462 248 I CA -0.394 60.899 61.300 -0.012 0.000 1.117 248 I CB -0.221 37.784 38.000 0.008 0.000 1.091 248 I HN -0.224 nan 8.210 nan 0.000 0.410 249 K N 0.515 120.845 120.400 -0.117 0.000 2.209 249 K HA -0.146 4.174 4.320 0.000 0.000 0.204 249 K C 1.258 177.717 176.600 -0.236 0.000 1.048 249 K CA 1.433 57.610 56.287 -0.184 0.000 0.940 249 K CB -0.587 31.753 32.500 -0.267 0.000 0.729 249 K HN 0.460 nan 8.250 nan 0.000 0.451 250 H N 0.668 119.719 119.070 -0.032 0.000 2.547 250 H HA 0.108 4.664 4.556 0.000 0.000 0.272 250 H C 1.825 177.090 175.328 -0.106 0.000 0.989 250 H CA 0.690 56.707 56.048 -0.051 0.000 1.214 250 H CB 0.181 29.914 29.762 -0.048 0.000 1.389 250 H HN 0.231 nan 8.280 nan 0.000 0.577 251 L N 0.332 121.515 121.223 -0.068 0.000 2.446 251 L HA 0.108 4.448 4.340 0.000 0.000 0.219 251 L C 0.518 177.343 176.870 -0.076 0.000 1.116 251 L CA 0.343 55.074 54.840 -0.182 0.000 0.844 251 L CB 0.198 42.134 42.059 -0.206 0.000 0.970 251 L HN 0.025 nan 8.230 nan 0.000 0.457 252 L N -1.187 120.011 121.223 -0.041 0.000 2.317 252 L HA 0.262 4.602 4.340 0.000 0.000 0.281 252 L C 1.216 178.076 176.870 -0.017 0.000 1.024 252 L CA -0.240 54.577 54.840 -0.038 0.000 0.810 252 L CB 2.054 44.102 42.059 -0.019 0.000 1.240 252 L HN -0.158 nan 8.230 nan 0.000 0.427 253 S N 1.284 116.951 115.700 -0.055 0.000 2.387 253 S HA 0.006 4.476 4.470 0.000 0.000 0.226 253 S C -0.404 174.282 174.600 0.144 0.000 1.026 253 S CA 0.992 59.206 58.200 0.024 0.000 0.972 253 S CB 0.067 63.270 63.200 0.005 0.000 0.814 253 S HN 0.597 nan 8.310 nan 0.000 0.477 254 Y N -2.218 118.098 120.300 0.027 0.000 2.677 254 Y HA 0.749 5.299 4.550 0.000 0.000 0.334 254 Y C -1.121 174.797 175.900 0.030 0.000 1.196 254 Y CA -1.974 56.148 58.100 0.035 0.000 1.059 254 Y CB 0.624 39.094 38.460 0.016 0.000 1.315 254 Y HN -0.107 nan 8.280 nan 0.000 0.455 255 A N 1.458 124.442 122.820 0.272 0.000 2.303 255 A HA 0.555 4.875 4.320 0.000 0.000 0.320 255 A C -0.878 176.783 177.584 0.128 0.000 1.192 255 A CA -0.673 51.440 52.037 0.127 0.000 0.821 255 A CB 0.951 19.991 19.000 0.066 0.000 1.188 255 A HN 0.756 nan 8.150 nan 0.000 0.492 256 E N 2.853 123.106 120.200 0.090 0.000 2.115 256 E HA 0.249 4.599 4.350 0.000 0.000 0.282 256 E C -0.840 175.702 176.600 -0.096 0.000 0.987 256 E CA -0.488 55.946 56.400 0.057 0.000 0.797 256 E CB 0.305 30.086 29.700 0.135 0.000 1.086 256 E HN 0.663 nan 8.360 nan 0.000 0.397 257 D N 5.185 125.512 120.400 -0.122 0.000 2.704 257 D HA -0.153 4.487 4.640 0.000 0.000 0.232 257 D C -1.688 174.429 176.300 -0.305 0.000 1.183 257 D CA 0.348 54.242 54.000 -0.176 0.000 0.647 257 D CB -0.402 40.327 40.800 -0.120 0.000 1.013 257 D HN 0.531 nan 8.370 nan 0.000 0.415 258 P HA -0.139 nan 4.420 nan 0.000 0.218 258 P C 1.004 178.111 177.300 -0.322 0.000 1.148 258 P CA 1.294 64.094 63.100 -0.499 0.000 0.822 258 P CB 0.102 31.279 31.700 -0.872 0.000 0.784 259 C N -4.174 114.969 119.300 -0.261 0.000 3.336 259 C HA 0.955 5.415 4.460 0.000 0.000 0.352 259 C C 0.416 175.355 174.990 -0.084 0.000 1.567 259 C CA -0.171 58.789 59.018 -0.095 0.000 1.328 259 C CB 1.475 29.215 27.740 0.000 0.000 1.922 259 C HN 0.370 nan 8.230 nan 0.000 0.439 260 G N -0.204 108.578 108.800 -0.029 0.000 2.694 260 G HA2 0.555 4.515 3.960 0.000 0.000 0.246 260 G HA3 0.555 4.515 3.960 0.000 0.000 0.246 260 G C -1.367 173.541 174.900 0.014 0.000 1.205 260 G CA -0.135 44.952 45.100 -0.020 0.000 0.891 260 G HN 1.257 nan 8.290 nan 0.000 0.515 261 Q N 0.075 119.881 119.800 0.009 0.000 2.361 261 Q HA 0.485 4.825 4.340 0.000 0.000 0.276 261 Q C -0.475 175.544 176.000 0.031 0.000 1.022 261 Q CA 0.468 56.290 55.803 0.031 0.000 0.898 261 Q CB 0.483 29.222 28.738 0.002 0.000 1.246 261 Q HN 0.676 nan 8.270 nan 0.000 0.410 262 E N 0.768 121.020 120.200 0.086 0.000 2.431 262 E HA 0.387 4.737 4.350 0.000 0.000 0.287 262 E C -0.296 176.408 176.600 0.173 0.000 1.032 262 E CA -0.769 55.683 56.400 0.087 0.000 0.839 262 E CB 0.288 30.041 29.700 0.088 0.000 1.218 262 E HN 0.939 nan 8.360 nan 0.000 0.424 263 G N 1.080 109.949 108.800 0.114 0.000 2.283 263 G HA2 -0.056 3.904 3.960 0.000 0.000 0.280 263 G HA3 -0.056 3.904 3.960 0.000 0.000 0.280 263 G C 1.055 175.957 174.900 0.003 0.000 1.029 263 G CA 1.219 46.393 45.100 0.123 0.000 0.840 263 G HN 1.958 nan 8.290 nan 0.000 0.505 264 G N -2.441 106.326 108.800 -0.055 0.000 2.225 264 G HA2 -0.202 3.758 3.960 0.000 0.000 0.254 264 G HA3 -0.202 3.758 3.960 0.000 0.000 0.254 264 G C 0.357 175.101 174.900 -0.259 0.000 0.988 264 G CA 0.436 45.419 45.100 -0.194 0.000 0.625 264 G HN 1.149 nan 8.290 nan 0.000 0.527 265 F N 2.562 122.508 119.950 -0.005 0.000 2.384 265 F HA 0.587 5.114 4.527 -0.000 0.000 0.338 265 F C 1.349 177.144 175.800 -0.009 0.000 1.103 265 F CA -0.058 57.942 58.000 -0.000 0.000 1.157 265 F CB 1.430 40.439 39.000 0.015 0.000 1.167 265 F HN 0.266 nan 8.300 nan 0.000 0.529 266 S N 1.153 116.957 115.700 0.172 0.000 2.624 266 S HA 0.329 4.799 4.470 0.000 0.000 0.263 266 S C 1.338 175.999 174.600 0.101 0.000 1.287 266 S CA -0.345 57.909 58.200 0.090 0.000 0.990 266 S CB 1.183 64.411 63.200 0.047 0.000 0.950 266 S HN 0.856 nan 8.310 nan 0.000 0.561 267 G N 0.560 109.393 108.800 0.054 0.000 2.448 267 G HA2 -0.159 3.801 3.960 0.000 0.000 0.219 267 G HA3 -0.159 3.801 3.960 0.000 0.000 0.219 267 G C 1.522 176.453 174.900 0.053 0.000 1.127 267 G CA 0.334 45.457 45.100 0.038 0.000 0.766 267 G HN 0.779 nan 8.290 nan 0.000 0.552 268 R N 0.237 120.780 120.500 0.072 0.000 2.092 268 R HA 0.016 4.356 4.340 0.000 0.000 0.231 268 R C 2.520 178.881 176.300 0.103 0.000 1.119 268 R CA 1.372 57.529 56.100 0.094 0.000 0.970 268 R CB -0.200 30.175 30.300 0.125 0.000 0.864 268 R HN 0.451 nan 8.270 nan 0.000 0.440 269 E N -0.305 119.968 120.200 0.121 0.000 2.072 269 E HA -0.151 4.199 4.350 0.000 0.000 0.191 269 E C 2.040 178.664 176.600 0.040 0.000 0.985 269 E CA 1.764 58.239 56.400 0.124 0.000 0.801 269 E CB -0.076 29.779 29.700 0.259 0.000 0.750 269 E HN 0.451 nan 8.360 nan 0.000 0.452 270 T N -0.773 113.803 114.554 0.036 0.000 2.904 270 T HA -0.038 4.312 4.350 0.000 0.000 0.267 270 T C 1.917 176.653 174.700 0.059 0.000 1.059 270 T CA 0.655 62.749 62.100 -0.009 0.000 1.137 270 T CB -0.019 68.855 68.868 0.010 0.000 0.879 270 T HN -0.014 nan 8.240 nan 0.000 0.467 271 M N 0.933 120.574 119.600 0.069 0.000 2.349 271 M HA 0.214 4.694 4.480 0.000 0.000 0.266 271 M C 2.887 179.277 176.300 0.149 0.000 1.076 271 M CA 1.165 56.529 55.300 0.106 0.000 1.126 271 M CB -0.733 31.894 32.600 0.045 0.000 1.392 271 M HN 0.513 nan 8.290 nan 0.000 0.440 272 A N 0.261 123.142 122.820 0.101 0.000 1.933 272 A HA -0.200 4.120 4.320 0.000 0.000 0.218 272 A C 1.983 179.612 177.584 0.074 0.000 1.175 272 A CA 2.009 54.099 52.037 0.087 0.000 0.628 272 A CB -0.552 18.491 19.000 0.071 0.000 0.814 272 A HN 0.421 nan 8.150 nan 0.000 0.444 273 E N -1.066 119.168 120.200 0.056 0.000 2.107 273 E HA -0.108 4.242 4.350 0.000 0.000 0.191 273 E C 1.597 178.232 176.600 0.059 0.000 0.982 273 E CA 1.100 57.513 56.400 0.021 0.000 0.809 273 E CB -0.382 29.291 29.700 -0.045 0.000 0.756 273 E HN 0.592 nan 8.360 nan 0.000 0.459 274 F N 1.194 121.137 119.950 -0.013 0.000 2.134 274 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 274 F C 1.845 177.652 175.800 0.011 0.000 1.097 274 F CA 1.579 59.583 58.000 0.007 0.000 1.264 274 F CB 0.028 39.045 39.000 0.027 0.000 1.001 274 F HN -0.097 nan 8.300 nan 0.000 0.479 275 K N 0.334 120.825 120.400 0.151 0.000 2.026 275 K HA -0.195 4.125 4.320 0.000 0.000 0.208 275 K C 2.070 178.628 176.600 -0.069 0.000 1.048 275 K CA 1.891 58.202 56.287 0.039 0.000 0.929 275 K CB -0.197 32.369 32.500 0.109 0.000 0.713 275 K HN 0.241 nan 8.250 nan 0.000 0.439 276 K N 0.361 120.737 120.400 -0.040 0.000 2.097 276 K HA -0.124 4.196 4.320 0.000 0.000 0.206 276 K C 2.096 178.639 176.600 -0.095 0.000 1.049 276 K CA 1.269 57.526 56.287 -0.051 0.000 0.933 276 K CB 0.002 32.486 32.500 -0.027 0.000 0.717 276 K HN 0.077 nan 8.250 nan 0.000 0.442 277 R N -0.323 120.089 120.500 -0.146 0.000 2.200 277 R HA -0.028 4.312 4.340 0.000 0.000 0.208 277 R C 2.085 178.240 176.300 -0.243 0.000 1.033 277 R CA 1.584 57.581 56.100 -0.172 0.000 1.000 277 R CB 0.179 30.386 30.300 -0.155 0.000 0.906 277 R HN 0.335 nan 8.270 nan 0.000 0.462 278 T N -5.264 109.069 114.554 -0.368 0.000 2.987 278 T HA 0.206 4.556 4.350 0.000 0.000 0.248 278 T C 1.487 176.048 174.700 -0.230 0.000 0.997 278 T CA 0.523 62.397 62.100 -0.377 0.000 1.013 278 T CB 0.906 69.359 68.868 -0.691 0.000 1.077 278 T HN 0.249 nan 8.240 nan 0.000 0.483 279 G N 1.381 110.075 108.800 -0.177 0.000 2.162 279 G HA2 -0.198 3.762 3.960 0.000 0.000 0.260 279 G HA3 -0.198 3.762 3.960 0.000 0.000 0.260 279 G C -0.154 174.718 174.900 -0.046 0.000 0.976 279 G CA 0.298 45.350 45.100 -0.080 0.000 0.655 279 G HN 0.760 nan 8.290 nan 0.000 0.533 280 L N 1.774 122.959 121.223 -0.062 0.000 2.305 280 L HA 0.671 5.011 4.340 0.000 0.000 0.281 280 L C -1.754 175.213 176.870 0.162 0.000 1.085 280 L CA -2.277 52.599 54.840 0.060 0.000 0.813 280 L CB 0.660 42.791 42.059 0.120 0.000 1.157 280 L HN -0.085 nan 8.230 nan 0.000 0.436 281 P HA 0.259 nan 4.420 nan 0.000 0.272 281 P C -1.239 176.186 177.300 0.208 0.000 1.223 281 P CA -0.286 62.909 63.100 0.158 0.000 0.784 281 P CB 0.568 32.350 31.700 0.137 0.000 0.923 282 T N -1.246 113.389 114.554 0.135 0.000 2.908 282 T HA 0.844 5.194 4.350 0.000 0.000 0.290 282 T C -0.693 173.982 174.700 -0.041 0.000 1.034 282 T CA -0.872 61.281 62.100 0.090 0.000 1.010 282 T CB 1.826 70.743 68.868 0.082 0.000 1.068 282 T HN 0.414 nan 8.240 nan 0.000 0.481 283 A N 0.946 123.721 122.820 -0.076 0.000 2.430 283 A HA 0.952 5.272 4.320 0.000 0.000 0.300 283 A C -0.204 177.336 177.584 -0.073 0.000 1.124 283 A CA -0.945 50.979 52.037 -0.188 0.000 0.766 283 A CB 1.945 20.686 19.000 -0.432 0.000 1.328 283 A HN 1.131 nan 8.150 nan 0.000 0.424 284 T N 0.086 114.606 114.554 -0.057 0.000 2.942 284 T HA 0.424 4.774 4.350 0.000 0.000 0.327 284 T C -0.968 173.755 174.700 0.039 0.000 1.360 284 T CA -0.241 61.856 62.100 -0.005 0.000 1.055 284 T CB 0.878 69.749 68.868 0.005 0.000 1.261 284 T HN 0.926 nan 8.240 nan 0.000 0.485 285 N N 3.903 122.627 118.700 0.040 0.000 2.291 285 N HA 0.201 4.941 4.740 0.000 0.000 0.244 285 N C 0.478 175.943 175.510 -0.076 0.000 1.216 285 N CA -0.300 52.777 53.050 0.044 0.000 0.879 285 N CB 0.387 38.811 38.487 -0.106 0.000 1.167 285 N HN 0.588 nan 8.380 nan 0.000 0.515 286 M N -0.408 119.160 119.600 -0.053 0.000 2.195 286 M HA 0.228 4.708 4.480 0.000 0.000 0.243 286 M C 0.581 176.838 176.300 -0.073 0.000 1.313 286 M CA 0.284 55.525 55.300 -0.099 0.000 1.077 286 M CB 0.424 32.980 32.600 -0.073 0.000 1.664 286 M HN 0.125 nan 8.290 nan 0.000 0.584 287 I N -2.407 118.152 120.570 -0.018 0.000 4.147 287 I HA 0.561 4.731 4.170 0.000 0.000 0.329 287 I C 0.240 176.391 176.117 0.056 0.000 1.424 287 I CA -0.372 60.932 61.300 0.007 0.000 1.127 287 I CB 0.595 38.603 38.000 0.013 0.000 1.128 287 I HN -0.002 nan 8.210 nan 0.000 0.417 288 A N 0.830 123.704 122.820 0.089 0.000 3.127 288 A HA 0.618 4.938 4.320 0.000 0.000 0.319 288 A C 0.619 178.382 177.584 0.299 0.000 1.104 288 A CA 0.294 52.438 52.037 0.178 0.000 0.802 288 A CB -0.514 18.598 19.000 0.187 0.000 1.193 288 A HN 0.344 nan 8.150 nan 0.000 0.479 289 T N -3.004 111.607 114.554 0.094 0.000 3.043 289 T HA 0.409 4.759 4.350 0.000 0.000 0.272 289 T C -0.026 174.222 174.700 -0.753 0.000 0.990 289 T CA 0.600 62.651 62.100 -0.081 0.000 0.897 289 T CB -0.305 68.367 68.868 -0.327 0.000 1.111 289 T HN 0.636 nan 8.240 nan 0.000 0.529 290 D N -1.089 118.969 120.400 -0.570 0.000 2.643 290 D HA 0.291 4.931 4.640 0.000 0.000 0.283 290 D C 0.071 176.270 176.300 -0.168 0.000 1.242 290 D CA -1.098 52.440 54.000 -0.770 0.000 0.863 290 D CB 0.141 40.709 40.800 -0.386 0.000 1.382 290 D HN -0.139 nan 8.370 nan 0.000 0.444 291 Y N -0.515 119.835 120.300 0.083 0.000 2.352 291 Y HA 0.006 4.556 4.550 0.000 0.000 0.292 291 Y C 2.265 178.273 175.900 0.181 0.000 1.136 291 Y CA 1.245 59.496 58.100 0.252 0.000 1.227 291 Y CB -0.140 38.443 38.460 0.205 0.000 0.991 291 Y HN 0.351 nan 8.280 nan 0.000 0.545 292 K N 0.625 121.187 120.400 0.269 0.000 2.062 292 K HA -0.135 4.185 4.320 0.000 0.000 0.205 292 K C 1.843 178.619 176.600 0.292 0.000 1.051 292 K CA 1.500 57.939 56.287 0.254 0.000 0.941 292 K CB -0.288 32.325 32.500 0.188 0.000 0.719 292 K HN 0.320 nan 8.250 nan 0.000 0.440 293 Q N -0.155 119.764 119.800 0.199 0.000 2.096 293 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 293 Q C 1.965 178.108 176.000 0.240 0.000 0.982 293 Q CA 1.523 57.443 55.803 0.195 0.000 0.850 293 Q CB -0.258 28.538 28.738 0.095 0.000 0.901 293 Q HN 0.229 nan 8.270 nan 0.000 0.422 294 L N 1.078 122.452 121.223 0.253 0.000 2.046 294 L HA -0.233 4.107 4.340 0.000 0.000 0.208 294 L C 2.434 179.437 176.870 0.221 0.000 1.077 294 L CA 1.875 56.867 54.840 0.253 0.000 0.747 294 L CB -0.677 41.562 42.059 0.300 0.000 0.896 294 L HN 0.237 nan 8.230 nan 0.000 0.432 295 Q N -1.451 118.476 119.800 0.212 0.000 2.062 295 Q HA -0.301 4.039 4.340 0.000 0.000 0.209 295 Q C 2.203 178.171 176.000 -0.053 0.000 0.996 295 Q CA 2.646 58.495 55.803 0.077 0.000 0.859 295 Q CB -0.452 28.288 28.738 0.003 0.000 0.920 295 Q HN 0.622 nan 8.270 nan 0.000 0.415 296 Y N -0.321 120.055 120.300 0.127 0.000 2.314 296 Y HA -0.060 4.490 4.550 0.000 0.000 0.293 296 Y C 2.349 178.309 175.900 0.100 0.000 1.129 296 Y CA 0.883 59.044 58.100 0.101 0.000 1.201 296 Y CB -0.389 38.120 38.460 0.081 0.000 0.999 296 Y HN 0.306 nan 8.280 nan 0.000 0.541 297 A N -0.437 122.515 122.820 0.220 0.000 1.902 297 A HA -0.148 4.172 4.320 0.000 0.000 0.217 297 A C 2.378 180.043 177.584 0.135 0.000 1.181 297 A CA 1.962 54.097 52.037 0.163 0.000 0.623 297 A CB -1.156 17.934 19.000 0.149 0.000 0.818 297 A HN 0.236 nan 8.150 nan 0.000 0.443 298 V N -0.224 119.776 119.914 0.142 0.000 2.307 298 V HA -0.272 3.848 4.120 0.000 0.000 0.245 298 V C 2.747 178.885 176.094 0.073 0.000 1.045 298 V CA 2.355 64.739 62.300 0.140 0.000 1.024 298 V CB -0.722 31.248 31.823 0.246 0.000 0.651 298 V HN 0.718 nan 8.190 nan 0.000 0.449 299 Q N 0.151 119.976 119.800 0.041 0.000 2.135 299 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 299 Q C 1.825 177.852 176.000 0.045 0.000 0.981 299 Q CA 1.951 57.758 55.803 0.006 0.000 0.856 299 Q CB -0.393 28.314 28.738 -0.052 0.000 0.902 299 Q HN 0.642 nan 8.270 nan 0.000 0.425 300 L N -0.187 121.088 121.223 0.086 0.000 2.591 300 L HA 0.120 4.460 4.340 0.000 0.000 0.228 300 L C 0.354 177.267 176.870 0.072 0.000 1.133 300 L CA 0.089 54.983 54.840 0.091 0.000 0.880 300 L CB -0.286 41.848 42.059 0.125 0.000 1.033 300 L HN 0.325 nan 8.230 nan 0.000 0.450 301 N N -0.031 118.708 118.700 0.065 0.000 2.696 301 N HA -0.209 4.531 4.740 0.000 0.000 0.256 301 N C 0.654 176.208 175.510 0.074 0.000 1.031 301 N CA 0.746 53.832 53.050 0.060 0.000 0.730 301 N CB -0.769 37.742 38.487 0.040 0.000 0.894 301 N HN 0.142 nan 8.380 nan 0.000 0.544 302 S N -1.327 114.424 115.700 0.086 0.000 2.483 302 S HA 0.233 4.703 4.470 0.000 0.000 0.221 302 S C 0.273 174.921 174.600 0.081 0.000 1.030 302 S CA 0.408 58.662 58.200 0.089 0.000 0.925 302 S CB 0.952 64.210 63.200 0.096 0.000 0.795 302 S HN 0.262 nan 8.310 nan 0.000 0.511 303 V N 2.364 122.321 119.914 0.072 0.000 2.524 303 V HA 0.292 4.412 4.120 0.000 0.000 0.297 303 V C -0.335 175.780 176.094 0.035 0.000 1.035 303 V CA -0.704 61.624 62.300 0.047 0.000 0.867 303 V CB 2.037 33.887 31.823 0.045 0.000 1.004 303 V HN 0.173 nan 8.190 nan 0.000 0.426 304 D N 3.379 123.786 120.400 0.011 0.000 2.213 304 D HA 0.153 4.793 4.640 0.000 0.000 0.205 304 D C 0.299 176.567 176.300 -0.054 0.000 0.961 304 D CA 1.417 55.416 54.000 -0.002 0.000 0.853 304 D CB 1.020 41.823 40.800 0.004 0.000 0.967 304 D HN 0.414 nan 8.370 nan 0.000 0.496 305 I N 2.400 122.894 120.570 -0.127 0.000 2.521 305 I HA 0.165 4.335 4.170 0.000 0.000 0.277 305 I C -2.573 173.422 176.117 -0.203 0.000 1.054 305 I CA -1.929 59.240 61.300 -0.218 0.000 1.117 305 I CB 2.570 40.301 38.000 -0.450 0.000 1.217 305 I HN -0.304 nan 8.210 nan 0.000 0.469 306 P HA 0.174 nan 4.420 nan 0.000 0.276 306 P C -0.523 176.601 177.300 -0.293 0.000 1.243 306 P CA -0.100 62.914 63.100 -0.144 0.000 0.768 306 P CB 0.848 32.472 31.700 -0.126 0.000 0.856 307 L N 3.133 124.240 121.223 -0.194 0.000 2.358 307 L HA 0.326 4.666 4.340 0.000 0.000 0.274 307 L C 1.049 177.801 176.870 -0.196 0.000 1.136 307 L CA -0.619 54.065 54.840 -0.260 0.000 0.970 307 L CB 0.094 42.122 42.059 -0.052 0.000 1.314 307 L HN 0.354 nan 8.230 nan 0.000 0.427 308 A N 1.773 124.269 122.820 -0.540 0.000 2.990 308 A HA 0.062 4.382 4.320 0.000 0.000 0.282 308 A C 0.234 177.643 177.584 -0.291 0.000 1.688 308 A CA -0.473 51.254 52.037 -0.517 0.000 1.391 308 A CB -0.436 18.077 19.000 -0.811 0.000 1.112 308 A HN 0.607 nan 8.150 nan 0.000 0.588 309 D N 2.032 122.279 120.400 -0.256 0.000 2.451 309 D HA -0.028 4.612 4.640 0.000 0.000 0.254 309 D C 1.551 177.693 176.300 -0.264 0.000 1.204 309 D CA 0.283 54.126 54.000 -0.262 0.000 0.896 309 D CB 0.445 41.025 40.800 -0.368 0.000 1.136 309 D HN 0.588 nan 8.370 nan 0.000 0.499 310 C N 3.245 122.476 119.300 -0.115 0.000 2.419 310 C HA -0.095 4.365 4.460 0.000 0.000 0.283 310 C C 2.133 177.032 174.990 -0.151 0.000 1.373 310 C CA 0.446 59.397 59.018 -0.112 0.000 1.781 310 C CB -1.571 26.073 27.740 -0.159 0.000 1.886 310 C HN 0.733 nan 8.230 nan 0.000 0.520 311 H N 1.323 120.395 119.070 0.004 0.000 2.421 311 H HA 0.011 4.567 4.556 0.000 0.000 0.298 311 H C 1.828 177.233 175.328 0.130 0.000 1.087 311 H CA 2.398 58.531 56.048 0.141 0.000 1.330 311 H CB -0.351 29.570 29.762 0.266 0.000 1.388 311 H HN 0.795 nan 8.280 nan 0.000 0.526 312 F N -4.430 115.621 119.950 0.168 0.000 2.704 312 F HA 0.256 4.783 4.527 -0.000 0.000 0.304 312 F C 0.945 176.640 175.800 -0.176 0.000 1.094 312 F CA -0.836 57.071 58.000 -0.157 0.000 1.275 312 F CB -0.455 38.416 39.000 -0.214 0.000 1.073 312 F HN -0.040 nan 8.300 nan 0.000 0.586 313 W N 2.759 123.982 121.300 -0.129 0.000 3.114 313 W HA 0.281 4.941 4.660 -0.000 0.000 0.279 313 W C 0.578 177.082 176.519 -0.024 0.000 1.277 313 W CA 1.470 58.780 57.345 -0.058 0.000 1.630 313 W CB 0.021 29.398 29.460 -0.138 0.000 1.087 313 W HN 0.246 nan 8.180 nan 0.000 0.637 314 T N -3.121 111.527 114.554 0.156 0.000 0.541 314 T HA -0.357 3.993 4.350 0.000 0.000 0.774 314 T C 0.463 175.203 174.700 0.067 0.000 0.992 314 T CA 0.751 62.913 62.100 0.103 0.000 4.077 314 T CB -0.727 68.215 68.868 0.123 0.000 2.303 314 T HN 0.152 nan 8.240 nan 0.000 0.398 315 M N 1.269 120.866 119.600 -0.005 0.000 2.099 315 M HA -0.070 4.410 4.480 0.000 0.000 0.262 315 M C 2.804 179.051 176.300 -0.088 0.000 1.067 315 M CA 2.216 57.470 55.300 -0.077 0.000 1.124 315 M CB -0.463 32.044 32.600 -0.156 0.000 1.353 315 M HN 0.728 nan 8.290 nan 0.000 0.410 316 Q N -0.071 119.685 119.800 -0.073 0.000 2.167 316 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 316 Q C 2.241 178.252 176.000 0.018 0.000 0.970 316 Q CA 1.372 57.138 55.803 -0.061 0.000 0.855 316 Q CB -0.359 28.383 28.738 0.006 0.000 0.911 316 Q HN 0.686 nan 8.270 nan 0.000 0.438 317 G N 0.919 109.786 108.800 0.111 0.000 2.402 317 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 317 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 317 G C 1.524 176.463 174.900 0.064 0.000 1.162 317 G CA 0.800 46.033 45.100 0.221 0.000 0.777 317 G HN 0.404 nan 8.290 nan 0.000 0.539 318 A N 0.129 122.973 122.820 0.040 0.000 1.933 318 A HA 0.071 4.391 4.320 0.000 0.000 0.218 318 A C 2.582 180.129 177.584 -0.061 0.000 1.175 318 A CA 1.834 53.857 52.037 -0.022 0.000 0.628 318 A CB -0.569 18.501 19.000 0.117 0.000 0.814 318 A HN 0.256 nan 8.150 nan 0.000 0.444 319 V N -0.303 119.524 119.914 -0.145 0.000 2.358 319 V HA -0.192 3.928 4.120 0.000 0.000 0.246 319 V C 3.033 178.996 176.094 -0.217 0.000 1.047 319 V CA 1.725 63.859 62.300 -0.277 0.000 1.035 319 V CB -1.130 30.551 31.823 -0.237 0.000 0.658 319 V HN 0.609 nan 8.190 nan 0.000 0.452 320 A N -0.125 122.626 122.820 -0.115 0.000 1.908 320 A HA -0.168 4.152 4.320 0.000 0.000 0.218 320 A C 2.394 179.922 177.584 -0.094 0.000 1.181 320 A CA 2.080 54.077 52.037 -0.066 0.000 0.627 320 A CB -0.673 18.358 19.000 0.052 0.000 0.818 320 A HN 0.337 nan 8.150 nan 0.000 0.445 321 V N -0.100 119.718 119.914 -0.160 0.000 2.343 321 V HA -0.194 3.926 4.120 0.000 0.000 0.247 321 V C 2.811 178.849 176.094 -0.094 0.000 1.051 321 V CA 1.970 64.135 62.300 -0.226 0.000 1.036 321 V CB -1.423 30.054 31.823 -0.577 0.000 0.654 321 V HN 0.621 nan 8.190 nan 0.000 0.451 322 G N -0.588 108.118 108.800 -0.156 0.000 2.422 322 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 322 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 322 G C 1.448 176.240 174.900 -0.181 0.000 1.146 322 G CA 0.895 45.810 45.100 -0.309 0.000 0.769 322 G HN 0.580 nan 8.290 nan 0.000 0.547 323 E N -0.360 119.746 120.200 -0.156 0.000 2.077 323 E HA -0.101 4.249 4.350 0.000 0.000 0.193 323 E C 2.372 178.912 176.600 -0.100 0.000 0.989 323 E CA 0.769 57.133 56.400 -0.059 0.000 0.800 323 E CB -0.177 29.516 29.700 -0.012 0.000 0.746 323 E HN 0.348 nan 8.360 nan 0.000 0.452 324 L N 0.802 121.924 121.223 -0.167 0.000 2.046 324 L HA -0.160 4.180 4.340 0.000 0.000 0.208 324 L C 2.182 178.935 176.870 -0.195 0.000 1.077 324 L CA 1.577 56.229 54.840 -0.312 0.000 0.747 324 L CB -0.463 41.379 42.059 -0.361 0.000 0.896 324 L HN 0.195 nan 8.230 nan 0.000 0.432 325 C N -0.231 119.029 119.300 -0.067 0.000 2.413 325 C HA -0.174 4.286 4.460 0.000 0.000 0.276 325 C C 2.639 177.659 174.990 0.049 0.000 1.248 325 C CA 1.327 60.364 59.018 0.032 0.000 1.742 325 C CB -1.516 26.271 27.740 0.079 0.000 2.017 325 C HN 0.751 nan 8.230 nan 0.000 0.481 326 N N 0.644 119.347 118.700 0.005 0.000 2.309 326 N HA -0.107 4.633 4.740 0.000 0.000 0.182 326 N C 1.695 177.227 175.510 0.037 0.000 1.018 326 N CA 1.227 54.280 53.050 0.004 0.000 0.876 326 N CB -0.174 38.284 38.487 -0.048 0.000 0.972 326 N HN 0.467 nan 8.380 nan 0.000 0.434 327 E N -1.326 118.900 120.200 0.043 0.000 2.170 327 E HA -0.056 4.294 4.350 0.000 0.000 0.191 327 E C 0.465 177.308 176.600 0.406 0.000 0.981 327 E CA 0.582 57.070 56.400 0.146 0.000 0.830 327 E CB -0.137 29.596 29.700 0.054 0.000 0.775 327 E HN 0.549 nan 8.360 nan 0.000 0.470 328 W N 0.311 121.620 121.300 0.014 0.000 2.991 328 W HA 0.368 5.028 4.660 -0.000 0.000 0.391 328 W C 0.974 177.501 176.519 0.013 0.000 1.054 328 W CA 0.082 57.436 57.345 0.015 0.000 1.856 328 W CB 0.252 29.724 29.460 0.021 0.000 1.132 328 W HN 0.160 nan 8.180 nan 0.000 0.601 329 G N 0.759 109.681 108.800 0.202 0.000 2.143 329 G HA2 -0.311 3.649 3.960 0.000 0.000 0.248 329 G HA3 -0.311 3.649 3.960 0.000 0.000 0.248 329 G C 0.376 175.339 174.900 0.105 0.000 0.991 329 G CA 0.176 45.347 45.100 0.117 0.000 0.689 329 G HN 0.153 nan 8.290 nan 0.000 0.522 330 M N -0.224 119.449 119.600 0.123 0.000 2.363 330 M HA 0.584 5.064 4.480 0.000 0.000 0.280 330 M C 0.299 176.636 176.300 0.062 0.000 1.182 330 M CA -0.071 55.278 55.300 0.083 0.000 0.974 330 M CB 1.412 34.065 32.600 0.089 0.000 1.452 330 M HN 0.048 nan 8.290 nan 0.000 0.507 331 T N 0.362 114.936 114.554 0.033 0.000 2.840 331 T HA 0.257 4.607 4.350 0.000 0.000 0.287 331 T C -1.554 173.170 174.700 0.041 0.000 0.991 331 T CA -0.460 61.664 62.100 0.041 0.000 0.964 331 T CB 0.604 69.477 68.868 0.008 0.000 0.954 331 T HN 0.556 nan 8.240 nan 0.000 0.438 332 W N 3.417 124.658 121.300 -0.097 0.000 2.218 332 W HA 0.573 5.233 4.660 0.000 0.000 0.326 332 W C 0.376 176.825 176.519 -0.117 0.000 1.276 332 W CA 0.411 57.681 57.345 -0.126 0.000 1.210 332 W CB 0.524 29.906 29.460 -0.130 0.000 1.143 332 W HN 0.805 nan 8.180 nan 0.000 0.563 333 G N 2.039 110.352 108.800 -0.811 0.000 2.921 333 G HA2 0.554 4.514 3.960 0.000 0.000 0.291 333 G HA3 0.554 4.514 3.960 0.000 0.000 0.291 333 G C -1.689 172.304 174.900 -1.510 0.000 1.370 333 G CA -0.808 43.748 45.100 -0.907 0.000 0.847 333 G HN 0.500 nan 8.290 nan 0.000 0.532 334 S N -1.295 113.889 115.700 -0.860 0.000 2.548 334 S HA 0.493 4.963 4.470 0.000 0.000 0.276 334 S C -1.111 173.388 174.600 -0.168 0.000 1.129 334 S CA -0.762 57.081 58.200 -0.595 0.000 0.931 334 S CB 1.130 64.061 63.200 -0.449 0.000 1.068 334 S HN 0.860 nan 8.310 nan 0.000 0.480 335 H N 2.601 121.607 119.070 -0.105 0.000 2.482 335 H HA 0.720 5.276 4.556 -0.000 0.000 0.344 335 H C -0.481 174.976 175.328 0.215 0.000 1.151 335 H CA -0.050 56.060 56.048 0.104 0.000 1.300 335 H CB 1.528 31.428 29.762 0.230 0.000 1.494 335 H HN 0.715 nan 8.280 nan 0.000 0.542 336 S N 3.219 118.729 115.700 -0.317 0.000 2.599 336 S HA 0.501 4.971 4.470 0.000 0.000 0.287 336 S C -0.877 173.641 174.600 -0.137 0.000 1.105 336 S CA -1.057 57.139 58.200 -0.007 0.000 0.899 336 S CB 1.929 65.362 63.200 0.388 0.000 1.100 336 S HN 0.800 nan 8.310 nan 0.000 0.482 337 N N 0.058 118.701 118.700 -0.095 0.000 2.453 337 N HA 0.443 5.183 4.740 0.000 0.000 0.290 337 N C -1.440 173.675 175.510 -0.658 0.000 1.250 337 N CA -1.025 51.750 53.050 -0.458 0.000 0.815 337 N CB 0.734 39.130 38.487 -0.151 0.000 1.381 337 N HN 0.705 nan 8.380 nan 0.000 0.510 338 N N 0.434 118.547 118.700 -0.978 0.000 2.357 338 N HA 0.040 4.780 4.740 0.000 0.000 0.257 338 N C -1.092 174.093 175.510 -0.541 0.000 1.250 338 N CA 0.768 53.334 53.050 -0.807 0.000 0.862 338 N CB -0.005 37.937 38.487 -0.908 0.000 1.066 338 N HN 0.544 nan 8.380 nan 0.000 0.468 339 H N -0.535 118.291 119.070 -0.407 0.000 3.008 339 H HA 0.529 5.085 4.556 0.000 0.000 0.354 339 H C -1.207 174.237 175.328 0.192 0.000 1.252 339 H CA -0.983 55.059 56.048 -0.009 0.000 1.117 339 H CB 0.341 30.138 29.762 0.060 0.000 1.857 339 H HN 0.212 nan 8.280 nan 0.000 0.547 340 F N 0.417 120.731 119.950 0.605 0.000 2.251 340 F HA 0.138 4.665 4.527 0.000 0.000 0.302 340 F C 1.524 177.586 175.800 0.437 0.000 1.143 340 F CA 0.031 58.396 58.000 0.608 0.000 1.104 340 F CB 0.571 39.828 39.000 0.428 0.000 1.516 340 F HN 0.821 nan 8.300 nan 0.000 0.511 341 D N -0.580 120.095 120.400 0.459 0.000 2.347 341 D HA -0.051 4.589 4.640 0.000 0.000 0.213 341 D C 1.854 178.082 176.300 -0.120 0.000 0.985 341 D CA 0.935 54.870 54.000 -0.108 0.000 0.879 341 D CB -0.480 40.223 40.800 -0.162 0.000 0.919 341 D HN 0.429 nan 8.370 nan 0.000 0.526 342 I N 0.676 121.278 120.570 0.054 0.000 2.193 342 I HA -0.219 3.951 4.170 0.000 0.000 0.240 342 I C 2.243 178.358 176.117 -0.003 0.000 1.084 342 I CA 0.825 62.124 61.300 -0.002 0.000 1.365 342 I CB -0.243 37.791 38.000 0.058 0.000 1.064 342 I HN -0.096 nan 8.210 nan 0.000 0.410 343 S N 0.941 116.709 115.700 0.113 0.000 2.383 343 S HA -0.186 4.284 4.470 0.000 0.000 0.229 343 S C 1.930 176.460 174.600 -0.117 0.000 1.030 343 S CA 1.236 59.498 58.200 0.103 0.000 1.002 343 S CB -0.427 62.877 63.200 0.175 0.000 0.829 343 S HN 0.276 nan 8.310 nan 0.000 0.467 344 L N 1.810 122.920 121.223 -0.189 0.000 2.043 344 L HA -0.113 4.227 4.340 0.000 0.000 0.212 344 L C 2.320 178.999 176.870 -0.318 0.000 1.075 344 L CA 2.046 56.718 54.840 -0.280 0.000 0.752 344 L CB -1.068 40.721 42.059 -0.451 0.000 0.891 344 L HN 0.263 nan 8.230 nan 0.000 0.432 345 A N -1.139 121.387 122.820 -0.490 0.000 1.897 345 A HA -0.186 4.134 4.320 0.000 0.000 0.215 345 A C 2.246 179.835 177.584 0.008 0.000 1.181 345 A CA 1.758 53.502 52.037 -0.489 0.000 0.620 345 A CB -0.487 18.127 19.000 -0.643 0.000 0.821 345 A HN 0.494 nan 8.150 nan 0.000 0.443 346 M N -0.139 119.443 119.600 -0.029 0.000 2.088 346 M HA -0.268 4.212 4.480 0.000 0.000 0.256 346 M C 2.505 178.810 176.300 0.008 0.000 1.071 346 M CA 2.583 57.882 55.300 -0.001 0.000 1.097 346 M CB -0.695 31.867 32.600 -0.063 0.000 1.315 346 M HN 0.716 nan 8.290 nan 0.000 0.406 347 M N -1.451 118.135 119.600 -0.024 0.000 2.213 347 M HA -0.105 4.375 4.480 0.000 0.000 0.263 347 M C 1.664 178.004 176.300 0.066 0.000 1.062 347 M CA 1.804 57.115 55.300 0.018 0.000 1.105 347 M CB -1.067 31.539 32.600 0.011 0.000 1.385 347 M HN 0.066 nan 8.290 nan 0.000 0.417 348 T N 0.170 114.761 114.554 0.061 0.000 2.737 348 T HA -0.100 4.250 4.350 0.000 0.000 0.265 348 T C 1.795 176.470 174.700 -0.041 0.000 1.038 348 T CA 1.545 63.673 62.100 0.046 0.000 1.144 348 T CB -0.576 68.380 68.868 0.147 0.000 0.866 348 T HN 0.529 nan 8.240 nan 0.000 0.434 349 H N 0.286 119.381 119.070 0.042 0.000 2.387 349 H HA 0.016 4.572 4.556 0.000 0.000 0.299 349 H C 2.454 177.732 175.328 -0.084 0.000 1.090 349 H CA 1.024 57.062 56.048 -0.016 0.000 1.332 349 H CB -0.397 29.353 29.762 -0.020 0.000 1.386 349 H HN 0.173 nan 8.280 nan 0.000 0.516 350 V N 1.108 121.035 119.914 0.023 0.000 2.261 350 V HA -0.241 3.879 4.120 0.000 0.000 0.246 350 V C 2.843 178.815 176.094 -0.202 0.000 1.047 350 V CA 1.622 63.877 62.300 -0.075 0.000 1.015 350 V CB -0.977 30.845 31.823 -0.002 0.000 0.642 350 V HN 0.459 nan 8.190 nan 0.000 0.446 351 A N -0.103 122.657 122.820 -0.100 0.000 1.978 351 A HA -0.143 4.177 4.320 0.000 0.000 0.220 351 A C 2.361 179.799 177.584 -0.244 0.000 1.170 351 A CA 2.057 53.963 52.037 -0.219 0.000 0.636 351 A CB -0.737 18.337 19.000 0.122 0.000 0.810 351 A HN 0.607 nan 8.150 nan 0.000 0.448 352 A N -0.615 122.114 122.820 -0.150 0.000 2.019 352 A HA 0.251 4.571 4.320 0.000 0.000 0.219 352 A C 2.168 179.664 177.584 -0.146 0.000 1.164 352 A CA 1.712 53.669 52.037 -0.132 0.000 0.644 352 A CB -0.563 18.366 19.000 -0.118 0.000 0.805 352 A HN 1.082 nan 8.150 nan 0.000 0.449 353 A N -1.807 120.902 122.820 -0.185 0.000 2.308 353 A HA 0.318 4.638 4.320 0.000 0.000 0.217 353 A C 0.665 178.109 177.584 -0.233 0.000 1.216 353 A CA 0.015 51.950 52.037 -0.170 0.000 0.864 353 A CB -0.618 18.289 19.000 -0.156 0.000 0.902 353 A HN 0.432 nan 8.150 nan 0.000 0.499 354 C N 2.704 121.772 119.300 -0.386 0.000 2.499 354 C HA 0.465 4.925 4.460 0.000 0.000 0.386 354 C C -1.889 172.937 174.990 -0.274 0.000 1.293 354 C CA -1.158 57.572 59.018 -0.480 0.000 1.884 354 C CB 0.410 27.581 27.740 -0.948 0.000 2.509 354 C HN 0.451 nan 8.230 nan 0.000 0.566 355 P HA 0.499 nan 4.420 nan 0.000 0.278 355 P C 0.382 177.599 177.300 -0.137 0.000 1.258 355 P CA 0.837 63.839 63.100 -0.163 0.000 0.811 355 P CB 0.930 32.501 31.700 -0.215 0.000 1.063 356 G N 1.335 110.063 108.800 -0.119 0.000 2.525 356 G HA2 -0.161 3.799 3.960 0.000 0.000 0.248 356 G HA3 -0.161 3.799 3.960 0.000 0.000 0.248 356 G C -0.874 174.002 174.900 -0.041 0.000 1.238 356 G CA -0.413 44.642 45.100 -0.076 0.000 0.926 356 G HN 0.588 nan 8.290 nan 0.000 0.574 357 E N 0.984 121.177 120.200 -0.011 0.000 2.146 357 E HA 0.529 4.879 4.350 0.000 0.000 0.282 357 E C 0.684 177.313 176.600 0.048 0.000 0.989 357 E CA -0.148 56.261 56.400 0.015 0.000 0.799 357 E CB 1.135 30.847 29.700 0.019 0.000 1.088 357 E HN 0.782 nan 8.360 nan 0.000 0.397 358 I N -1.188 119.425 120.570 0.072 0.000 2.910 358 I HA 0.554 4.724 4.170 0.000 0.000 0.310 358 I C 0.313 176.504 176.117 0.124 0.000 1.043 358 I CA -0.842 60.549 61.300 0.152 0.000 1.053 358 I CB 2.112 40.265 38.000 0.256 0.000 1.242 358 I HN 0.109 nan 8.210 nan 0.000 0.452 359 T N 1.971 116.597 114.554 0.120 0.000 2.934 359 T HA 0.637 4.987 4.350 0.000 0.000 0.283 359 T C 0.146 174.892 174.700 0.076 0.000 1.005 359 T CA -0.257 61.892 62.100 0.081 0.000 1.041 359 T CB 1.033 69.933 68.868 0.054 0.000 1.042 359 T HN 0.879 nan 8.240 nan 0.000 0.505 360 A N 3.498 126.352 122.820 0.058 0.000 2.540 360 A HA 0.383 4.703 4.320 0.000 0.000 0.239 360 A C 0.667 178.251 177.584 -0.001 0.000 1.061 360 A CA -0.229 51.826 52.037 0.030 0.000 0.758 360 A CB -0.716 18.278 19.000 -0.011 0.000 0.991 360 A HN 0.905 nan 8.150 nan 0.000 0.502 361 I N -0.290 120.289 120.570 0.015 0.000 2.581 361 I HA 0.371 4.541 4.170 0.000 0.000 0.288 361 I C -0.576 175.509 176.117 -0.053 0.000 1.047 361 I CA -0.881 60.404 61.300 -0.025 0.000 1.374 361 I CB 0.559 38.589 38.000 0.050 0.000 1.423 361 I HN 0.432 nan 8.210 nan 0.000 0.549 362 D N 3.258 123.605 120.400 -0.088 0.000 2.414 362 D HA 0.293 4.933 4.640 0.000 0.000 0.242 362 D C -0.005 176.356 176.300 0.102 0.000 1.129 362 D CA 0.377 54.318 54.000 -0.098 0.000 0.885 362 D CB 1.203 41.947 40.800 -0.094 0.000 1.198 362 D HN 0.755 nan 8.370 nan 0.000 0.437 363 T N 0.312 114.989 114.554 0.206 0.000 2.894 363 T HA 0.268 4.618 4.350 0.000 0.000 0.309 363 T C -0.342 174.671 174.700 0.523 0.000 1.208 363 T CA -0.593 61.776 62.100 0.448 0.000 1.016 363 T CB 0.800 69.909 68.868 0.402 0.000 1.192 363 T HN 0.319 nan 8.240 nan 0.000 0.491 364 H N 1.994 121.346 119.070 0.470 0.000 2.529 364 H HA 0.285 4.841 4.556 0.000 0.000 0.277 364 H C 1.267 176.686 175.328 0.152 0.000 1.004 364 H CA -0.097 56.146 56.048 0.324 0.000 1.167 364 H CB 0.190 29.991 29.762 0.065 0.000 1.445 364 H HN 0.571 nan 8.280 nan 0.000 0.554 365 W N 1.773 123.086 121.300 0.023 0.000 2.350 365 W HA -0.198 4.462 4.660 0.000 0.000 0.289 365 W C 1.406 177.879 176.519 -0.077 0.000 1.215 365 W CA 1.580 58.882 57.345 -0.072 0.000 1.236 365 W CB 0.006 29.505 29.460 0.064 0.000 1.130 365 W HN 0.377 nan 8.180 nan 0.000 0.541 366 I N -2.466 117.938 120.570 -0.276 0.000 2.567 366 I HA -0.212 3.958 4.170 0.000 0.000 0.257 366 I C 1.770 177.760 176.117 -0.212 0.000 1.184 366 I CA 1.531 62.557 61.300 -0.456 0.000 1.451 366 I CB -1.206 36.305 38.000 -0.815 0.000 1.089 366 I HN -0.108 nan 8.210 nan 0.000 0.441 367 W N 0.878 122.179 121.300 0.002 0.000 2.576 367 W HA 0.059 4.719 4.660 -0.000 0.000 0.270 367 W C 2.220 178.602 176.519 -0.229 0.000 1.255 367 W CA -0.006 57.291 57.345 -0.081 0.000 1.314 367 W CB -0.092 29.269 29.460 -0.166 0.000 1.101 367 W HN 0.110 nan 8.180 nan 0.000 0.595 368 Q N -0.104 119.535 119.800 -0.268 0.000 2.319 368 Q HA 0.026 4.366 4.340 0.000 0.000 0.209 368 Q C 0.084 175.664 176.000 -0.701 0.000 0.884 368 Q CA 0.279 55.806 55.803 -0.460 0.000 0.938 368 Q CB -0.089 28.302 28.738 -0.578 0.000 1.098 368 Q HN -0.107 nan 8.270 nan 0.000 0.517 369 D N -0.255 119.633 120.400 -0.853 0.000 2.533 369 D HA 0.162 4.802 4.640 0.000 0.000 0.236 369 D C 1.104 177.302 176.300 -0.170 0.000 1.137 369 D CA 1.861 55.469 54.000 -0.653 0.000 0.867 369 D CB 0.355 41.012 40.800 -0.239 0.000 1.170 369 D HN 0.379 nan 8.370 nan 0.000 0.474 370 G N 3.142 111.925 108.800 -0.027 0.000 2.253 370 G HA2 -0.199 3.761 3.960 0.000 0.000 0.209 370 G HA3 -0.199 3.761 3.960 0.000 0.000 0.209 370 G C 0.266 175.248 174.900 0.137 0.000 0.997 370 G CA -0.030 45.121 45.100 0.086 0.000 0.640 370 G HN 0.566 nan 8.290 nan 0.000 0.496 371 Q N 0.028 119.909 119.800 0.135 0.000 2.248 371 Q HA 0.802 5.142 4.340 0.000 0.000 0.263 371 Q C 0.191 176.480 176.000 0.481 0.000 1.007 371 Q CA -0.799 55.182 55.803 0.297 0.000 0.877 371 Q CB 1.661 30.595 28.738 0.327 0.000 1.315 371 Q HN 0.657 nan 8.270 nan 0.000 0.454 372 R N 0.032 120.842 120.500 0.517 0.000 2.728 372 R HA 0.351 4.691 4.340 0.000 0.000 0.259 372 R C -0.590 175.863 176.300 0.255 0.000 1.057 372 R CA -0.590 55.808 56.100 0.497 0.000 0.908 372 R CB 0.195 30.722 30.300 0.379 0.000 1.259 372 R HN 0.791 nan 8.270 nan 0.000 0.472 373 I N -2.176 118.474 120.570 0.134 0.000 4.240 373 I HA 0.250 4.420 4.170 0.000 0.000 0.331 373 I C 0.091 176.216 176.117 0.013 0.000 1.381 373 I CA -0.285 60.986 61.300 -0.049 0.000 1.136 373 I CB 1.252 39.068 38.000 -0.307 0.000 1.137 373 I HN 0.697 nan 8.210 nan 0.000 0.411 374 T N -1.958 112.643 114.554 0.078 0.000 2.948 374 T HA 0.484 4.834 4.350 0.000 0.000 0.285 374 T C 0.879 175.636 174.700 0.095 0.000 1.019 374 T CA -0.611 61.529 62.100 0.067 0.000 1.013 374 T CB 2.311 71.209 68.868 0.051 0.000 1.117 374 T HN 0.154 nan 8.240 nan 0.000 0.533 375 R N 0.243 120.794 120.500 0.085 0.000 2.092 375 R HA 0.079 4.419 4.340 0.000 0.000 0.231 375 R C 0.337 176.706 176.300 0.116 0.000 1.119 375 R CA 1.088 57.243 56.100 0.092 0.000 0.970 375 R CB 0.005 30.349 30.300 0.075 0.000 0.864 375 R HN 0.704 nan 8.270 nan 0.000 0.440 376 E N 0.597 120.875 120.200 0.131 0.000 2.761 376 E HA 0.246 4.596 4.350 0.000 0.000 0.266 376 E C -2.577 174.141 176.600 0.197 0.000 1.097 376 E CA -1.834 54.659 56.400 0.155 0.000 0.773 376 E CB 1.802 31.582 29.700 0.134 0.000 1.453 376 E HN 0.004 nan 8.360 nan 0.000 0.388 377 P HA -0.038 nan 4.420 nan 0.000 0.267 377 P C -0.410 177.048 177.300 0.262 0.000 1.200 377 P CA 0.001 63.200 63.100 0.166 0.000 0.772 377 P CB 0.339 32.199 31.700 0.265 0.000 0.855 378 F N 1.110 121.004 119.950 -0.094 0.000 2.553 378 F HA 0.095 4.622 4.527 -0.000 0.000 0.356 378 F C 1.348 177.122 175.800 -0.043 0.000 1.142 378 F CA 0.240 58.194 58.000 -0.077 0.000 1.322 378 F CB -0.334 38.590 39.000 -0.126 0.000 1.126 378 F HN 0.272 nan 8.300 nan 0.000 0.599 379 Q N 2.291 122.193 119.800 0.169 0.000 2.274 379 Q HA 0.525 4.865 4.340 0.000 0.000 0.260 379 Q C -0.836 175.234 176.000 0.116 0.000 0.974 379 Q CA -0.738 55.161 55.803 0.161 0.000 0.876 379 Q CB 2.454 31.258 28.738 0.109 0.000 1.297 379 Q HN 0.451 nan 8.270 nan 0.000 0.446 380 I N 2.388 123.063 120.570 0.174 0.000 2.315 380 I HA 0.390 4.560 4.170 0.000 0.000 0.291 380 I C -0.187 175.934 176.117 0.008 0.000 1.006 380 I CA -0.198 61.155 61.300 0.089 0.000 1.265 380 I CB 0.872 38.929 38.000 0.095 0.000 1.387 380 I HN 0.351 nan 8.210 nan 0.000 0.475 381 R N 4.426 124.886 120.500 -0.066 0.000 2.574 381 R HA 0.221 4.561 4.340 0.000 0.000 0.288 381 R C -0.464 175.755 176.300 -0.134 0.000 1.004 381 R CA -0.465 55.569 56.100 -0.111 0.000 0.895 381 R CB 1.052 31.306 30.300 -0.076 0.000 1.191 381 R HN 0.637 nan 8.270 nan 0.000 0.444 382 D N 2.759 123.052 120.400 -0.178 0.000 2.837 382 D HA -0.178 4.462 4.640 0.000 0.000 0.230 382 D C 0.586 176.801 176.300 -0.142 0.000 1.152 382 D CA 2.291 56.200 54.000 -0.151 0.000 0.736 382 D CB -0.932 39.814 40.800 -0.089 0.000 1.084 382 D HN 1.020 nan 8.370 nan 0.000 0.429 383 G N -0.929 107.731 108.800 -0.234 0.000 2.148 383 G HA2 -0.339 3.621 3.960 0.000 0.000 0.254 383 G HA3 -0.339 3.621 3.960 0.000 0.000 0.254 383 G C 0.301 175.180 174.900 -0.035 0.000 0.981 383 G CA 0.759 45.758 45.100 -0.168 0.000 0.670 383 G HN 0.646 nan 8.290 nan 0.000 0.528 384 K N -0.957 119.410 120.400 -0.054 0.000 2.482 384 K HA 0.765 5.085 4.320 0.000 0.000 0.257 384 K C -0.449 176.144 176.600 -0.012 0.000 0.969 384 K CA -0.944 55.335 56.287 -0.013 0.000 0.842 384 K CB 2.025 34.509 32.500 -0.027 0.000 1.359 384 K HN 0.074 nan 8.250 nan 0.000 0.441 385 L N 1.074 122.299 121.223 0.003 0.000 2.325 385 L HA 0.436 4.776 4.340 0.000 0.000 0.278 385 L C -0.182 176.642 176.870 -0.077 0.000 1.023 385 L CA -0.652 54.182 54.840 -0.010 0.000 0.811 385 L CB 2.035 44.128 42.059 0.056 0.000 1.249 385 L HN 0.582 nan 8.230 nan 0.000 0.431 386 T N 1.583 116.041 114.554 -0.160 0.000 2.882 386 T HA 0.355 4.705 4.350 0.000 0.000 0.287 386 T C -0.151 174.368 174.700 -0.302 0.000 0.992 386 T CA -0.437 61.541 62.100 -0.205 0.000 1.076 386 T CB 1.552 70.293 68.868 -0.211 0.000 0.961 386 T HN 0.201 nan 8.240 nan 0.000 0.490 387 V N 6.110 125.879 119.914 -0.243 0.000 2.334 387 V HA 0.255 4.375 4.120 0.000 0.000 0.267 387 V C -2.031 173.912 176.094 -0.251 0.000 1.040 387 V CA -1.915 60.211 62.300 -0.291 0.000 0.866 387 V CB 0.255 31.945 31.823 -0.223 0.000 1.019 387 V HN 0.729 nan 8.190 nan 0.000 0.468 388 P HA 0.176 nan 4.420 nan 0.000 0.269 388 P C 0.246 177.530 177.300 -0.026 0.000 1.215 388 P CA -0.124 62.888 63.100 -0.148 0.000 0.780 388 P CB 0.734 32.376 31.700 -0.097 0.000 0.898 389 K N -0.255 120.134 120.400 -0.019 0.000 2.372 389 K HA 0.103 4.423 4.320 0.000 0.000 0.200 389 K C 0.606 177.223 176.600 0.027 0.000 1.022 389 K CA 0.099 56.391 56.287 0.008 0.000 1.125 389 K CB -0.001 32.491 32.500 -0.013 0.000 0.855 389 K HN 0.591 nan 8.250 nan 0.000 0.524 390 T N 0.069 114.648 114.554 0.041 0.000 2.828 390 T HA 0.256 4.606 4.350 0.000 0.000 0.290 390 T C -2.595 172.140 174.700 0.059 0.000 1.019 390 T CA -1.885 60.243 62.100 0.046 0.000 1.031 390 T CB 0.974 69.873 68.868 0.051 0.000 1.001 390 T HN -0.215 nan 8.240 nan 0.000 0.531 391 P HA 0.421 nan 4.420 nan 0.000 0.272 391 P C 1.065 178.380 177.300 0.026 0.000 1.223 391 P CA 0.913 64.030 63.100 0.028 0.000 0.784 391 P CB 0.076 31.790 31.700 0.023 0.000 0.923 392 G N 1.134 109.932 108.800 -0.004 0.000 2.552 392 G HA2 -0.308 3.652 3.960 0.000 0.000 0.265 392 G HA3 -0.308 3.652 3.960 0.000 0.000 0.265 392 G C 0.740 175.562 174.900 -0.131 0.000 1.234 392 G CA 0.116 45.195 45.100 -0.034 0.000 0.944 392 G HN 0.484 nan 8.290 nan 0.000 0.568 393 L N 1.895 123.050 121.223 -0.114 0.000 2.376 393 L HA 0.287 4.627 4.340 0.000 0.000 0.219 393 L C 2.446 179.436 176.870 0.200 0.000 1.133 393 L CA 1.259 56.011 54.840 -0.147 0.000 0.816 393 L CB -0.591 41.432 42.059 -0.060 0.000 0.933 393 L HN 2.103 nan 8.230 nan 0.000 0.449 394 G N 1.252 110.154 108.800 0.169 0.000 2.147 394 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 394 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 394 G C 0.198 175.265 174.900 0.279 0.000 1.005 394 G CA 0.551 45.797 45.100 0.244 0.000 0.713 394 G HN 0.472 nan 8.290 nan 0.000 0.515 395 I N -4.084 116.595 120.570 0.180 0.000 2.957 395 I HA 0.928 5.098 4.170 0.000 0.000 0.310 395 I C -0.481 175.686 176.117 0.083 0.000 1.063 395 I CA -1.481 59.900 61.300 0.135 0.000 1.033 395 I CB 2.128 40.154 38.000 0.043 0.000 1.230 395 I HN -0.009 nan 8.210 nan 0.000 0.447 396 E N 2.922 123.166 120.200 0.072 0.000 2.244 396 E HA 0.352 4.702 4.350 0.000 0.000 0.260 396 E C -1.331 175.294 176.600 0.041 0.000 0.884 396 E CA -0.923 55.509 56.400 0.053 0.000 0.777 396 E CB 2.900 32.634 29.700 0.057 0.000 1.197 396 E HN 0.481 nan 8.360 nan 0.000 0.416 397 L N 3.137 124.375 121.223 0.025 0.000 2.499 397 L HA 0.035 4.375 4.340 0.000 0.000 0.273 397 L C -0.066 176.813 176.870 0.016 0.000 1.195 397 L CA 0.655 55.502 54.840 0.011 0.000 0.882 397 L CB 0.353 42.411 42.059 -0.002 0.000 1.133 397 L HN 0.464 nan 8.230 nan 0.000 0.483 398 D N 3.804 124.212 120.400 0.014 0.000 2.443 398 D HA 0.066 4.706 4.640 0.000 0.000 0.221 398 D C 0.406 176.708 176.300 0.003 0.000 1.097 398 D CA -0.211 53.801 54.000 0.020 0.000 0.865 398 D CB 0.715 41.538 40.800 0.038 0.000 1.034 398 D HN 0.606 nan 8.370 nan 0.000 0.511 399 D N 2.615 123.016 120.400 0.002 0.000 2.123 399 D HA -0.173 4.467 4.640 0.000 0.000 0.196 399 D C 0.865 177.162 176.300 -0.004 0.000 0.992 399 D CA 1.058 55.054 54.000 -0.007 0.000 0.833 399 D CB 0.451 41.249 40.800 -0.004 0.000 0.954 399 D HN 0.526 nan 8.370 nan 0.000 0.455 400 D N 0.651 121.056 120.400 0.008 0.000 2.117 400 D HA -0.099 4.541 4.640 0.000 0.000 0.198 400 D C 2.067 178.375 176.300 0.013 0.000 0.982 400 D CA 0.735 54.743 54.000 0.014 0.000 0.828 400 D CB -0.022 40.791 40.800 0.022 0.000 0.967 400 D HN 0.082 nan 8.370 nan 0.000 0.464 401 K N 0.416 120.824 120.400 0.013 0.000 2.097 401 K HA -0.076 4.244 4.320 0.000 0.000 0.205 401 K C 2.126 178.703 176.600 -0.038 0.000 1.050 401 K CA 0.183 56.477 56.287 0.010 0.000 0.938 401 K CB -0.526 31.992 32.500 0.029 0.000 0.718 401 K HN 0.165 nan 8.250 nan 0.000 0.442 402 L N 0.849 122.037 121.223 -0.058 0.000 2.056 402 L HA -0.094 4.246 4.340 0.000 0.000 0.207 402 L C 2.140 178.987 176.870 -0.038 0.000 1.078 402 L CA 1.490 56.272 54.840 -0.097 0.000 0.749 402 L CB -0.328 41.675 42.059 -0.092 0.000 0.901 402 L HN 0.047 nan 8.230 nan 0.000 0.433 403 M N -0.718 118.880 119.600 -0.004 0.000 2.175 403 M HA -0.158 4.322 4.480 0.000 0.000 0.264 403 M C 2.148 178.480 176.300 0.053 0.000 1.063 403 M CA 1.383 56.710 55.300 0.046 0.000 1.119 403 M CB -1.058 31.563 32.600 0.034 0.000 1.377 403 M HN 0.367 nan 8.290 nan 0.000 0.415 404 E N 0.218 120.433 120.200 0.025 0.000 2.058 404 E HA -0.156 4.194 4.350 0.000 0.000 0.194 404 E C 2.052 178.665 176.600 0.022 0.000 0.997 404 E CA 1.437 57.851 56.400 0.024 0.000 0.801 404 E CB -0.123 29.598 29.700 0.035 0.000 0.746 404 E HN 0.503 nan 8.360 nan 0.000 0.450 405 A N 0.890 123.715 122.820 0.009 0.000 1.969 405 A HA -0.220 4.100 4.320 0.000 0.000 0.218 405 A C 1.921 179.528 177.584 0.039 0.000 1.169 405 A CA 1.863 53.905 52.037 0.009 0.000 0.635 405 A CB -0.658 18.263 19.000 -0.132 0.000 0.810 405 A HN 0.291 nan 8.150 nan 0.000 0.445 406 H N -0.325 118.714 119.070 -0.053 0.000 2.389 406 H HA -0.072 4.484 4.556 0.000 0.000 0.299 406 H C 1.918 177.258 175.328 0.020 0.000 1.081 406 H CA 1.922 57.954 56.048 -0.027 0.000 1.345 406 H CB -0.082 29.649 29.762 -0.051 0.000 1.393 406 H HN 0.466 nan 8.280 nan 0.000 0.520 407 E N -0.426 119.719 120.200 -0.093 0.000 2.110 407 E HA -0.111 4.239 4.350 0.000 0.000 0.193 407 E C 2.141 178.635 176.600 -0.176 0.000 0.988 407 E CA 1.819 58.122 56.400 -0.161 0.000 0.804 407 E CB -0.413 29.241 29.700 -0.076 0.000 0.745 407 E HN 0.515 nan 8.360 nan 0.000 0.458 408 T N -0.217 114.255 114.554 -0.137 0.000 2.708 408 T HA -0.196 4.154 4.350 0.000 0.000 0.266 408 T C 1.471 175.989 174.700 -0.303 0.000 1.037 408 T CA 1.473 63.429 62.100 -0.240 0.000 1.146 408 T CB -0.692 68.061 68.868 -0.191 0.000 0.865 408 T HN 0.351 nan 8.240 nan 0.000 0.435 409 Y N 2.110 122.235 120.300 -0.292 0.000 2.165 409 Y HA -0.197 4.353 4.550 0.000 0.000 0.286 409 Y C 2.238 177.963 175.900 -0.291 0.000 1.155 409 Y CA 1.478 59.416 58.100 -0.271 0.000 1.164 409 Y CB -0.177 38.185 38.460 -0.164 0.000 0.978 409 Y HN 0.085 nan 8.280 nan 0.000 0.513 410 K N -0.193 120.059 120.400 -0.248 0.000 2.147 410 K HA -0.136 4.184 4.320 0.000 0.000 0.205 410 K C 2.073 178.483 176.600 -0.317 0.000 1.049 410 K CA 1.509 57.619 56.287 -0.295 0.000 0.936 410 K CB -0.146 32.189 32.500 -0.275 0.000 0.722 410 K HN 0.350 nan 8.250 nan 0.000 0.446 411 R N 0.493 120.801 120.500 -0.320 0.000 2.236 411 R HA 0.069 4.409 4.340 0.000 0.000 0.208 411 R C 0.549 176.632 176.300 -0.362 0.000 1.036 411 R CA 0.263 56.183 56.100 -0.300 0.000 1.001 411 R CB -0.143 29.991 30.300 -0.276 0.000 0.896 411 R HN 0.105 nan 8.270 nan 0.000 0.464 412 L N 1.161 122.094 121.223 -0.483 0.000 2.436 412 L HA 0.054 4.394 4.340 0.000 0.000 0.265 412 L C 0.422 177.061 176.870 -0.385 0.000 1.168 412 L CA -0.108 54.437 54.840 -0.491 0.000 0.815 412 L CB 0.738 42.428 42.059 -0.614 0.000 1.109 412 L HN -0.064 nan 8.230 nan 0.000 0.462 413 D N 0.870 121.104 120.400 -0.275 0.000 2.358 413 D HA 0.151 4.791 4.640 0.000 0.000 0.224 413 D C -0.187 176.006 176.300 -0.178 0.000 1.123 413 D CA 0.303 54.182 54.000 -0.201 0.000 0.833 413 D CB 0.354 41.076 40.800 -0.131 0.000 0.946 413 D HN 0.229 nan 8.370 nan 0.000 0.505 414 V N -2.641 117.136 119.914 -0.229 0.000 3.102 414 V HA 0.763 4.883 4.120 0.000 0.000 0.312 414 V C 0.735 176.713 176.094 -0.192 0.000 1.135 414 V CA -0.737 61.469 62.300 -0.157 0.000 1.022 414 V CB 1.886 33.654 31.823 -0.091 0.000 1.056 414 V HN -0.019 nan 8.190 nan 0.000 0.436 415 T N -2.015 112.502 114.554 -0.061 0.000 3.130 415 T HA 0.360 4.710 4.350 0.000 0.000 0.288 415 T C 0.097 174.853 174.700 0.095 0.000 0.936 415 T CA 0.437 62.569 62.100 0.054 0.000 0.897 415 T CB -0.283 68.628 68.868 0.071 0.000 1.178 415 T HN 1.246 nan 8.240 nan 0.000 0.543 416 Q N 0.124 119.950 119.800 0.043 0.000 2.534 416 Q HA 0.507 4.847 4.340 0.000 0.000 0.290 416 Q C -1.144 174.853 176.000 -0.004 0.000 0.991 416 Q CA -1.293 54.530 55.803 0.033 0.000 0.783 416 Q CB 1.586 30.353 28.738 0.048 0.000 1.470 416 Q HN 0.167 nan 8.270 nan 0.000 0.406 417 R N 1.275 121.737 120.500 -0.064 0.000 2.522 417 R HA 0.110 4.450 4.340 0.000 0.000 0.284 417 R C -1.079 175.187 176.300 -0.056 0.000 1.032 417 R CA 0.364 56.365 56.100 -0.165 0.000 1.049 417 R CB 0.302 30.299 30.300 -0.505 0.000 0.956 417 R HN 0.694 nan 8.270 nan 0.000 0.422 418 N N 2.976 121.656 118.700 -0.034 0.000 2.581 418 N HA 0.120 4.860 4.740 0.000 0.000 0.279 418 N C -1.251 174.290 175.510 0.051 0.000 1.124 418 N CA -0.565 52.514 53.050 0.049 0.000 0.833 418 N CB 1.626 40.150 38.487 0.061 0.000 1.338 418 N HN 0.519 nan 8.380 nan 0.000 0.533 419 D N 1.715 122.168 120.400 0.089 0.000 2.355 419 D HA 0.181 4.821 4.640 0.000 0.000 0.218 419 D C 1.456 177.822 176.300 0.110 0.000 1.004 419 D CA 0.459 54.515 54.000 0.093 0.000 0.880 419 D CB 0.402 41.285 40.800 0.137 0.000 0.911 419 D HN 0.639 nan 8.370 nan 0.000 0.528 420 A N 0.451 123.393 122.820 0.203 0.000 2.072 420 A HA -0.024 4.296 4.320 0.000 0.000 0.216 420 A C 1.973 179.676 177.584 0.199 0.000 1.156 420 A CA 0.420 52.647 52.037 0.316 0.000 0.701 420 A CB -0.324 18.960 19.000 0.473 0.000 0.816 420 A HN 0.133 nan 8.150 nan 0.000 0.458 421 M N 0.436 120.121 119.600 0.140 0.000 2.080 421 M HA -0.156 4.324 4.480 0.000 0.000 0.260 421 M C 2.165 178.559 176.300 0.156 0.000 1.068 421 M CA 2.175 57.548 55.300 0.121 0.000 1.109 421 M CB -0.859 31.799 32.600 0.097 0.000 1.342 421 M HN 0.402 nan 8.290 nan 0.000 0.405 422 A N 0.259 123.164 122.820 0.142 0.000 2.015 422 A HA -0.127 4.194 4.320 0.000 0.000 0.219 422 A C 1.947 179.681 177.584 0.251 0.000 1.163 422 A CA 1.284 53.438 52.037 0.196 0.000 0.646 422 A CB -0.540 18.452 19.000 -0.013 0.000 0.806 422 A HN 0.565 nan 8.150 nan 0.000 0.448 423 M N -0.213 119.418 119.600 0.051 0.000 2.279 423 M HA -0.137 4.343 4.480 0.000 0.000 0.264 423 M C 1.890 178.225 176.300 0.058 0.000 1.062 423 M CA 1.034 56.256 55.300 -0.130 0.000 1.099 423 M CB -1.212 30.906 32.600 -0.803 0.000 1.394 423 M HN 0.410 nan 8.290 nan 0.000 0.426 424 Q N -0.750 119.107 119.800 0.095 0.000 2.226 424 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 424 Q C 1.855 177.816 176.000 -0.065 0.000 0.975 424 Q CA 1.517 57.328 55.803 0.012 0.000 0.866 424 Q CB -0.755 27.918 28.738 -0.109 0.000 0.915 424 Q HN 0.590 nan 8.270 nan 0.000 0.440 425 Y N -0.016 120.339 120.300 0.092 0.000 2.395 425 Y HA -0.048 4.502 4.550 -0.000 0.000 0.293 425 Y C 2.169 178.131 175.900 0.103 0.000 1.123 425 Y CA 0.614 58.773 58.100 0.097 0.000 1.227 425 Y CB -0.034 38.491 38.460 0.107 0.000 1.012 425 Y HN 0.007 nan 8.280 nan 0.000 0.552 426 L N -0.895 120.470 121.223 0.238 0.000 2.168 426 L HA 0.113 4.453 4.340 0.000 0.000 0.203 426 L C 0.186 177.126 176.870 0.116 0.000 1.078 426 L CA 0.796 55.722 54.840 0.143 0.000 0.780 426 L CB 0.161 42.263 42.059 0.071 0.000 0.939 426 L HN 0.015 nan 8.230 nan 0.000 0.451 427 I N 0.425 121.075 120.570 0.134 0.000 2.560 427 I HA 0.263 4.433 4.170 0.000 0.000 0.278 427 I C -2.534 173.695 176.117 0.187 0.000 1.089 427 I CA -1.743 59.665 61.300 0.179 0.000 1.086 427 I CB 1.943 40.116 38.000 0.289 0.000 1.202 427 I HN -0.259 nan 8.210 nan 0.000 0.471 428 P HA 0.123 nan 4.420 nan 0.000 0.264 428 P C 0.946 178.322 177.300 0.126 0.000 1.193 428 P CA 0.768 63.922 63.100 0.090 0.000 0.763 428 P CB 0.736 32.466 31.700 0.050 0.000 0.810 429 G N 1.685 110.564 108.800 0.132 0.000 2.176 429 G HA2 -0.249 3.711 3.960 0.000 0.000 0.253 429 G HA3 -0.249 3.711 3.960 0.000 0.000 0.253 429 G C -0.033 174.975 174.900 0.179 0.000 0.979 429 G CA -0.455 44.721 45.100 0.127 0.000 0.641 429 G HN 0.539 nan 8.290 nan 0.000 0.530 430 W N 1.815 123.156 121.300 0.068 0.000 2.377 430 W HA 0.467 5.127 4.660 -0.000 0.000 0.341 430 W C 0.432 177.008 176.519 0.095 0.000 1.240 430 W CA 0.930 58.330 57.345 0.090 0.000 1.311 430 W CB 0.389 29.914 29.460 0.108 0.000 1.175 430 W HN 0.313 nan 8.180 nan 0.000 0.571 431 E N 4.849 124.597 120.200 -0.753 0.000 2.317 431 E HA 0.210 4.560 4.350 0.000 0.000 0.270 431 E C -1.336 174.424 176.600 -1.400 0.000 0.885 431 E CA -1.336 54.633 56.400 -0.718 0.000 0.760 431 E CB 1.608 31.099 29.700 -0.347 0.000 1.227 431 E HN 0.272 nan 8.360 nan 0.000 0.434 432 F N 2.569 121.902 119.950 -1.028 0.000 2.529 432 F HA 0.182 4.709 4.527 0.000 0.000 0.365 432 F C -0.220 175.349 175.800 -0.385 0.000 1.102 432 F CA 0.157 57.768 58.000 -0.648 0.000 1.271 432 F CB 0.598 39.531 39.000 -0.112 0.000 1.120 432 F HN 0.256 nan 8.300 nan 0.000 0.579 433 D N 7.920 127.726 120.400 -0.989 0.000 2.602 433 D HA 0.269 4.909 4.640 0.000 0.000 0.245 433 D C -2.217 173.523 176.300 -0.932 0.000 1.325 433 D CA -1.999 51.492 54.000 -0.848 0.000 0.952 433 D CB 2.225 42.779 40.800 -0.410 0.000 1.317 433 D HN 0.241 nan 8.370 nan 0.000 0.577 434 P HA -0.052 nan 4.420 nan 0.000 0.230 434 P C 0.387 177.536 177.300 -0.251 0.000 1.158 434 P CA 0.510 63.280 63.100 -0.551 0.000 0.769 434 P CB 0.422 31.949 31.700 -0.288 0.000 0.807 435 K N -0.030 120.222 120.400 -0.246 0.000 2.593 435 K HA 0.202 4.522 4.320 0.000 0.000 0.208 435 K C 0.600 177.256 176.600 0.093 0.000 1.051 435 K CA -0.179 56.042 56.287 -0.111 0.000 1.111 435 K CB 0.980 33.276 32.500 -0.340 0.000 0.849 435 K HN 0.154 nan 8.250 nan 0.000 0.479 436 R N 1.582 122.108 120.500 0.043 0.000 2.512 436 R HA 0.274 4.614 4.340 0.000 0.000 0.291 436 R C -3.077 173.281 176.300 0.097 0.000 1.097 436 R CA -1.533 54.616 56.100 0.082 0.000 0.940 436 R CB 1.712 32.065 30.300 0.089 0.000 1.198 436 R HN -0.166 nan 8.270 nan 0.000 0.429 437 P HA -0.038 nan 4.420 nan 0.000 0.264 437 P C 0.285 177.721 177.300 0.227 0.000 1.179 437 P CA 0.478 63.687 63.100 0.182 0.000 0.763 437 P CB 0.807 32.626 31.700 0.197 0.000 0.806 438 A N 3.801 126.798 122.820 0.294 0.000 1.948 438 A HA -0.171 4.149 4.320 0.000 0.000 0.220 438 A C 1.687 179.534 177.584 0.438 0.000 1.177 438 A CA 1.709 54.031 52.037 0.474 0.000 0.636 438 A CB -1.137 18.068 19.000 0.342 0.000 0.815 438 A HN 0.581 nan 8.150 nan 0.000 0.449 439 L N -0.387 120.978 121.223 0.236 0.000 2.640 439 L HA 0.151 4.491 4.340 0.000 0.000 0.230 439 L C -0.232 176.739 176.870 0.168 0.000 1.123 439 L CA -0.397 54.552 54.840 0.181 0.000 0.900 439 L CB 0.564 42.671 42.059 0.080 0.000 1.146 439 L HN 0.050 nan 8.230 nan 0.000 0.484 440 V N 0.927 120.941 119.914 0.168 0.000 2.530 440 V HA 0.038 4.158 4.120 0.000 0.000 0.282 440 V C 0.479 176.680 176.094 0.178 0.000 1.048 440 V CA -0.344 62.036 62.300 0.133 0.000 0.997 440 V CB 1.419 33.278 31.823 0.060 0.000 0.987 440 V HN 0.219 nan 8.190 nan 0.000 0.477 441 E N 3.466 123.769 120.200 0.172 0.000 2.354 441 E HA 0.496 4.846 4.350 0.000 0.000 0.269 441 E C 0.743 177.472 176.600 0.216 0.000 1.036 441 E CA 0.768 57.270 56.400 0.171 0.000 0.876 441 E CB 0.880 30.649 29.700 0.115 0.000 1.009 441 E HN 0.972 nan 8.360 nan 0.000 0.416 442 G N 3.326 112.242 108.800 0.192 0.000 2.498 442 G HA2 -0.312 3.648 3.960 0.000 0.000 0.245 442 G HA3 -0.312 3.648 3.960 0.000 0.000 0.245 442 G C -0.215 174.850 174.900 0.275 0.000 1.204 442 G CA -0.046 45.142 45.100 0.147 0.000 0.933 442 G HN 0.937 nan 8.290 nan 0.000 0.574 443 H N 0.396 119.471 119.070 0.009 0.000 2.791 443 H HA -0.155 4.401 4.556 0.000 0.000 0.302 443 H C 0.792 175.949 175.328 -0.285 0.000 1.198 443 H CA 1.164 57.129 56.048 -0.139 0.000 1.145 443 H CB -2.025 27.697 29.762 -0.066 0.000 1.385 443 H HN 0.696 nan 8.280 nan 0.000 0.409 444 H N 0.190 119.109 119.070 -0.251 0.000 2.690 444 H HA 0.174 4.730 4.556 0.000 0.000 0.365 444 H C 0.701 175.818 175.328 -0.350 0.000 1.142 444 H CA 0.171 56.093 56.048 -0.210 0.000 1.417 444 H CB 0.892 30.590 29.762 -0.107 0.000 1.446 444 H HN 0.368 nan 8.280 nan 0.000 0.599 445 H N 0.000 119.102 119.070 0.054 0.000 2.539 445 H HA 0.000 4.556 4.556 0.000 0.000 0.296 445 H CA 0.000 56.065 56.048 0.028 0.000 1.023 445 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 445 H HN 0.000 nan 8.280 nan 0.000 0.496