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 2wiu_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKLVTWMNNQ RVGELTKLAN GAHTFKYAPE WLASRYARPL SLSLPLQRGN DATA SEQUENCE ITSDAVFNFF DNLLPDSPIV RDRIVKRYHA KSRQPFDLLS EIGRDSVGAV DATA SEQUENCE TLIPEDEXXX HPIMAWEKLT EARLEEVLTA YXXDIPLGMI REENDFRISV DATA SEQUENCE AGAQEKTALL RIGNDWCIPK GITPTTHIIK LPIGEIRQPN ATLDLSQSVD DATA SEQUENCE NEYYCLLLAK ELGLNVPDAE IIKAGNVRAL AVERFDRRWN AERTVLLRLP DATA SEQUENCE QEDMCQTFGL PSSVKYESDG GPGIARIMAF LMGSSEALKD RYDFMKFQVF DATA SEQUENCE QWLIGATDGH AKNFSVFIQA GGSYRLTPFY DIISAFPVLG GTGIHISDLK DATA SEQUENCE LAMGLNASKG KKTAIDKIYP RHFLATAKVL RFPEVQMHEI LSDFARMIPA DATA SEQUENCE ALDNVKTSLP TDFPENVVTA VESNVLRLHG RLSREY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.271 177.300 -0.049 0.000 1.155 2 P CA 0.000 63.020 63.100 -0.133 0.000 0.800 2 P CB 0.000 31.701 31.700 0.001 0.000 0.726 3 K N 0.117 120.605 120.400 0.147 0.000 2.378 3 K HA 0.680 4.999 4.320 -0.001 0.000 0.252 3 K C -0.708 176.002 176.600 0.184 0.000 0.931 3 K CA -0.608 55.781 56.287 0.169 0.000 0.794 3 K CB 2.055 34.564 32.500 0.015 0.000 1.181 3 K HN 0.234 nan 8.250 nan 0.000 0.425 4 L N 3.138 124.426 121.223 0.107 0.000 2.272 4 L HA 0.358 4.697 4.340 -0.001 0.000 0.289 4 L C -0.291 176.558 176.870 -0.036 0.000 1.032 4 L CA -1.256 53.546 54.840 -0.063 0.000 0.810 4 L CB 1.550 43.441 42.059 -0.280 0.000 1.205 4 L HN 0.306 nan 8.230 nan 0.000 0.422 5 V N 2.272 122.188 119.914 0.003 0.000 2.521 5 V HA 0.069 4.189 4.120 -0.001 0.000 0.286 5 V C 0.589 176.678 176.094 -0.008 0.000 1.034 5 V CA -0.136 62.133 62.300 -0.050 0.000 1.045 5 V CB 0.746 32.572 31.823 0.005 0.000 0.974 5 V HN 0.732 nan 8.190 nan 0.000 0.480 6 T N 5.377 119.872 114.554 -0.098 0.000 2.743 6 T HA 0.403 4.753 4.350 -0.001 0.000 0.293 6 T C -0.593 173.982 174.700 -0.209 0.000 0.945 6 T CA -0.051 62.057 62.100 0.014 0.000 1.030 6 T CB 0.262 69.275 68.868 0.242 0.000 0.912 6 T HN 0.630 nan 8.240 nan 0.000 0.483 7 W N 2.490 123.770 121.300 -0.033 0.000 2.781 7 W HA 0.682 5.341 4.660 -0.001 0.000 0.345 7 W C -0.196 176.257 176.519 -0.111 0.000 1.085 7 W CA -1.016 56.278 57.345 -0.085 0.000 1.198 7 W CB 1.520 30.952 29.460 -0.047 0.000 1.423 7 W HN 0.261 nan 8.180 nan 0.000 0.532 8 M N 3.353 123.007 119.600 0.091 0.000 2.151 8 M HA 0.197 4.677 4.480 -0.001 0.000 0.290 8 M C -0.322 176.016 176.300 0.062 0.000 0.965 8 M CA -0.634 54.691 55.300 0.042 0.000 0.930 8 M CB 1.505 34.078 32.600 -0.045 0.000 1.560 8 M HN 0.485 nan 8.290 nan 0.000 0.438 9 N N 3.740 122.465 118.700 0.041 0.000 2.700 9 N HA -0.245 4.494 4.740 -0.001 0.000 0.265 9 N C -0.225 175.301 175.510 0.027 0.000 0.975 9 N CA 0.792 53.843 53.050 0.001 0.000 0.800 9 N CB -1.073 37.391 38.487 -0.038 0.000 0.908 9 N HN 0.928 nan 8.380 nan 0.000 0.551 10 N N -1.986 116.760 118.700 0.077 0.000 2.815 10 N HA -0.257 4.483 4.740 -0.001 0.000 0.247 10 N C -0.029 175.687 175.510 0.343 0.000 1.030 10 N CA 1.207 54.310 53.050 0.088 0.000 0.881 10 N CB -0.453 38.007 38.487 -0.044 0.000 1.134 10 N HN 0.632 nan 8.380 nan 0.000 0.582 11 Q N 1.320 121.297 119.800 0.296 0.000 2.295 11 Q HA 0.251 4.590 4.340 -0.001 0.000 0.259 11 Q C 0.055 176.173 176.000 0.197 0.000 0.976 11 Q CA -0.155 55.815 55.803 0.278 0.000 0.923 11 Q CB 0.696 29.551 28.738 0.195 0.000 1.185 11 Q HN 0.127 nan 8.270 nan 0.000 0.410 12 R N 3.309 123.778 120.500 -0.052 0.000 2.347 12 R HA 0.181 4.521 4.340 -0.001 0.000 0.304 12 R C -0.397 175.660 176.300 -0.405 0.000 1.072 12 R CA -0.010 55.703 56.100 -0.644 0.000 0.980 12 R CB 0.530 30.261 30.300 -0.949 0.000 0.986 12 R HN 0.676 nan 8.270 nan 0.000 0.448 13 V N 3.153 122.734 119.914 -0.556 0.000 3.013 13 V HA 0.349 4.468 4.120 -0.001 0.000 0.238 13 V C 0.957 176.947 176.094 -0.174 0.000 1.161 13 V CA 1.048 62.966 62.300 -0.636 0.000 1.170 13 V CB 0.674 32.051 31.823 -0.744 0.000 0.917 13 V HN 1.042 nan 8.190 nan 0.000 0.478 14 G N -0.226 108.438 108.800 -0.227 0.000 2.452 14 G HA2 0.335 4.295 3.960 -0.001 0.000 0.224 14 G HA3 0.335 4.295 3.960 -0.001 0.000 0.224 14 G C -1.815 172.812 174.900 -0.455 0.000 1.208 14 G CA -0.539 44.352 45.100 -0.349 0.000 0.946 14 G HN 0.196 nan 8.290 nan 0.000 0.481 15 E N -0.833 118.897 120.200 -0.785 0.000 2.331 15 E HA 0.538 4.888 4.350 -0.001 0.000 0.275 15 E C -1.568 174.690 176.600 -0.569 0.000 0.895 15 E CA -0.782 55.330 56.400 -0.480 0.000 0.753 15 E CB 3.043 32.550 29.700 -0.321 0.000 1.216 15 E HN 0.451 nan 8.360 nan 0.000 0.434 16 L N 1.568 122.706 121.223 -0.141 0.000 2.295 16 L HA 0.501 4.840 4.340 -0.001 0.000 0.285 16 L C -0.915 175.973 176.870 0.028 0.000 1.035 16 L CA 0.283 55.117 54.840 -0.011 0.000 0.806 16 L CB 1.686 43.630 42.059 -0.191 0.000 1.214 16 L HN 0.476 nan 8.230 nan 0.000 0.426 17 T N 5.017 119.556 114.554 -0.024 0.000 2.841 17 T HA 0.328 4.678 4.350 -0.001 0.000 0.285 17 T C -0.759 173.767 174.700 -0.291 0.000 0.991 17 T CA -0.585 61.444 62.100 -0.119 0.000 0.966 17 T CB 1.025 69.818 68.868 -0.125 0.000 0.962 17 T HN 0.527 nan 8.240 nan 0.000 0.438 18 K N 4.499 124.503 120.400 -0.659 0.000 2.234 18 K HA 0.521 4.841 4.320 -0.001 0.000 0.277 18 K C -0.434 175.881 176.600 -0.476 0.000 1.038 18 K CA -0.576 55.215 56.287 -0.826 0.000 0.888 18 K CB 0.634 32.280 32.500 -1.424 0.000 1.091 18 K HN 0.519 nan 8.250 nan 0.000 0.467 19 L N 2.908 123.958 121.223 -0.288 0.000 2.454 19 L HA 0.235 4.574 4.340 -0.001 0.000 0.256 19 L C 1.591 178.368 176.870 -0.155 0.000 1.136 19 L CA -0.261 54.473 54.840 -0.177 0.000 0.804 19 L CB 1.162 43.160 42.059 -0.102 0.000 1.181 19 L HN 0.866 nan 8.230 nan 0.000 0.469 20 A N 1.416 124.169 122.820 -0.112 0.000 1.948 20 A HA -0.244 4.075 4.320 -0.001 0.000 0.220 20 A C 1.696 179.237 177.584 -0.071 0.000 1.177 20 A CA 2.271 54.255 52.037 -0.089 0.000 0.636 20 A CB -1.112 17.849 19.000 -0.065 0.000 0.815 20 A HN 0.983 nan 8.150 nan 0.000 0.449 21 N N -1.377 117.288 118.700 -0.060 0.000 2.571 21 N HA 0.269 5.009 4.740 -0.001 0.000 0.189 21 N C 0.867 176.351 175.510 -0.043 0.000 1.154 21 N CA 1.218 54.242 53.050 -0.044 0.000 0.907 21 N CB -0.234 38.234 38.487 -0.032 0.000 0.977 21 N HN 0.805 nan 8.380 nan 0.000 0.449 22 G N -1.633 107.125 108.800 -0.070 0.000 2.171 22 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.238 22 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.238 22 G C -0.059 174.856 174.900 0.024 0.000 1.039 22 G CA 0.004 45.069 45.100 -0.057 0.000 0.759 22 G HN 0.800 nan 8.290 nan 0.000 0.501 23 A N -0.325 122.501 122.820 0.009 0.000 2.340 23 A HA 0.842 5.161 4.320 -0.001 0.000 0.331 23 A C -0.401 177.255 177.584 0.120 0.000 1.140 23 A CA -0.611 51.497 52.037 0.118 0.000 0.801 23 A CB 0.977 20.007 19.000 0.050 0.000 1.234 23 A HN 0.523 nan 8.150 nan 0.000 0.469 24 H N 0.478 119.602 119.070 0.090 0.000 2.459 24 H HA 0.654 5.210 4.556 -0.001 0.000 0.332 24 H C 0.474 175.887 175.328 0.141 0.000 1.094 24 H CA 0.608 56.739 56.048 0.139 0.000 1.224 24 H CB 1.644 31.583 29.762 0.296 0.000 1.449 24 H HN 0.834 nan 8.280 nan 0.000 0.484 25 T N 0.022 114.686 114.554 0.183 0.000 2.841 25 T HA 0.642 4.991 4.350 -0.001 0.000 0.296 25 T C -1.256 173.558 174.700 0.190 0.000 1.166 25 T CA -0.891 61.311 62.100 0.170 0.000 1.007 25 T CB 1.701 70.611 68.868 0.070 0.000 1.253 25 T HN 0.330 nan 8.240 nan 0.000 0.511 26 F N 0.274 120.237 119.950 0.020 0.000 2.613 26 F HA 0.779 5.305 4.527 -0.001 0.000 0.310 26 F C -1.093 174.643 175.800 -0.107 0.000 1.085 26 F CA -0.788 57.183 58.000 -0.049 0.000 0.945 26 F CB 2.014 40.992 39.000 -0.036 0.000 1.298 26 F HN 0.926 nan 8.300 nan 0.000 0.455 27 K N 4.512 124.313 120.400 -0.998 0.000 2.553 27 K HA 0.337 4.657 4.320 -0.001 0.000 0.250 27 K C -1.952 174.244 176.600 -0.673 0.000 0.953 27 K CA -0.595 55.390 56.287 -0.505 0.000 0.800 27 K CB 1.248 33.578 32.500 -0.283 0.000 1.243 27 K HN 0.653 nan 8.250 nan 0.000 0.435 28 Y N 1.363 121.629 120.300 -0.058 0.000 2.397 28 Y HA 0.234 4.784 4.550 -0.001 0.000 0.335 28 Y C 0.855 176.759 175.900 0.007 0.000 1.213 28 Y CA 0.083 58.238 58.100 0.092 0.000 1.391 28 Y CB 1.014 39.656 38.460 0.304 0.000 1.293 28 Y HN 0.614 nan 8.280 nan 0.000 0.557 29 A N 5.400 128.326 122.820 0.176 0.000 2.450 29 A HA 0.236 4.556 4.320 -0.001 0.000 0.255 29 A C -1.652 176.046 177.584 0.189 0.000 1.096 29 A CA -1.273 50.833 52.037 0.115 0.000 0.778 29 A CB 0.052 19.081 19.000 0.048 0.000 1.031 29 A HN 0.632 nan 8.150 nan 0.000 0.494 30 P HA -0.226 nan 4.420 nan 0.000 0.216 30 P C 1.428 178.784 177.300 0.092 0.000 1.150 30 P CA 1.563 64.716 63.100 0.089 0.000 0.843 30 P CB 0.190 31.921 31.700 0.051 0.000 0.787 31 E N -1.153 119.109 120.200 0.103 0.000 2.085 31 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 31 E C 1.911 178.624 176.600 0.189 0.000 0.994 31 E CA 1.094 57.565 56.400 0.118 0.000 0.801 31 E CB -0.720 29.042 29.700 0.103 0.000 0.743 31 E HN 0.356 nan 8.360 nan 0.000 0.453 32 W N 1.322 122.642 121.300 0.033 0.000 2.355 32 W HA -0.198 4.462 4.660 -0.001 0.000 0.309 32 W C 1.933 178.469 176.519 0.027 0.000 1.206 32 W CA 0.966 58.343 57.345 0.054 0.000 1.284 32 W CB -0.149 29.376 29.460 0.109 0.000 1.145 32 W HN 0.093 nan 8.180 nan 0.000 0.502 33 L N 0.863 122.105 121.223 0.032 0.000 2.265 33 L HA -0.153 4.187 4.340 -0.001 0.000 0.215 33 L C 2.552 179.327 176.870 -0.159 0.000 1.117 33 L CA 1.145 55.907 54.840 -0.130 0.000 0.782 33 L CB -1.029 41.018 42.059 -0.020 0.000 0.914 33 L HN -0.019 nan 8.230 nan 0.000 0.441 34 A N -1.286 121.478 122.820 -0.095 0.000 2.195 34 A HA 0.043 4.363 4.320 -0.001 0.000 0.210 34 A C 1.415 178.930 177.584 -0.115 0.000 1.165 34 A CA 0.180 52.169 52.037 -0.079 0.000 0.806 34 A CB -0.022 18.966 19.000 -0.021 0.000 0.847 34 A HN 0.279 nan 8.150 nan 0.000 0.482 35 S N -0.961 114.627 115.700 -0.187 0.000 2.617 35 S HA 0.298 4.768 4.470 -0.001 0.000 0.269 35 S C 1.216 175.694 174.600 -0.203 0.000 1.292 35 S CA -0.513 57.600 58.200 -0.146 0.000 1.010 35 S CB 0.666 63.783 63.200 -0.139 0.000 0.944 35 S HN 0.479 nan 8.310 nan 0.000 0.536 36 R N 1.374 121.806 120.500 -0.113 0.000 2.115 36 R HA -0.042 4.297 4.340 -0.001 0.000 0.230 36 R C 1.244 177.375 176.300 -0.282 0.000 1.111 36 R CA 1.514 57.503 56.100 -0.186 0.000 0.976 36 R CB -0.315 29.877 30.300 -0.180 0.000 0.870 36 R HN 0.734 nan 8.270 nan 0.000 0.445 37 Y N 0.755 120.934 120.300 -0.201 0.000 2.571 37 Y HA 0.102 4.652 4.550 -0.001 0.000 0.294 37 Y C 1.068 176.674 175.900 -0.491 0.000 1.141 37 Y CA -0.039 57.947 58.100 -0.191 0.000 1.308 37 Y CB -0.143 38.341 38.460 0.041 0.000 1.002 37 Y HN 0.036 nan 8.280 nan 0.000 0.551 38 A N 2.336 124.710 122.820 -0.744 0.000 2.587 38 A HA 0.274 4.593 4.320 -0.001 0.000 0.235 38 A C 0.536 177.854 177.584 -0.444 0.000 1.044 38 A CA 0.343 51.721 52.037 -1.098 0.000 0.754 38 A CB -0.195 18.288 19.000 -0.861 0.000 0.968 38 A HN 0.543 nan 8.150 nan 0.000 0.509 39 R N 1.523 121.914 120.500 -0.183 0.000 2.739 39 R HA 0.454 4.793 4.340 -0.001 0.000 0.266 39 R C -3.533 172.908 176.300 0.236 0.000 1.044 39 R CA -1.662 54.474 56.100 0.061 0.000 0.885 39 R CB 0.714 31.110 30.300 0.160 0.000 1.260 39 R HN 0.390 nan 8.270 nan 0.000 0.477 40 P HA 0.006 nan 4.420 nan 0.000 0.268 40 P C 0.779 178.152 177.300 0.123 0.000 1.204 40 P CA -0.503 62.650 63.100 0.088 0.000 0.768 40 P CB 0.655 32.366 31.700 0.019 0.000 0.842 41 L N 2.338 123.630 121.223 0.115 0.000 2.051 41 L HA -0.148 4.192 4.340 -0.001 0.000 0.214 41 L C 1.001 177.564 176.870 -0.512 0.000 1.076 41 L CA 2.181 56.855 54.840 -0.277 0.000 0.758 41 L CB -0.615 41.034 42.059 -0.685 0.000 0.890 41 L HN 0.561 nan 8.230 nan 0.000 0.433 42 S N -3.074 112.343 115.700 -0.471 0.000 2.556 42 S HA 0.347 4.817 4.470 -0.001 0.000 0.271 42 S C 0.498 174.983 174.600 -0.191 0.000 1.135 42 S CA -0.788 57.170 58.200 -0.402 0.000 0.858 42 S CB 0.769 63.550 63.200 -0.699 0.000 1.114 42 S HN 0.106 nan 8.310 nan 0.000 0.468 43 L N 2.851 123.988 121.223 -0.143 0.000 2.456 43 L HA 0.008 4.348 4.340 -0.001 0.000 0.224 43 L C 2.335 179.140 176.870 -0.109 0.000 1.148 43 L CA 1.205 55.974 54.840 -0.117 0.000 0.825 43 L CB -0.646 41.310 42.059 -0.172 0.000 0.937 43 L HN 0.811 nan 8.230 nan 0.000 0.450 44 S N -0.417 115.207 115.700 -0.127 0.000 2.527 44 S HA 0.082 4.551 4.470 -0.001 0.000 0.222 44 S C 0.922 175.496 174.600 -0.043 0.000 0.985 44 S CA 0.086 58.243 58.200 -0.071 0.000 0.921 44 S CB -0.152 63.022 63.200 -0.044 0.000 0.772 44 S HN 0.377 nan 8.310 nan 0.000 0.529 45 L N 2.374 123.551 121.223 -0.076 0.000 2.581 45 L HA 0.480 4.819 4.340 -0.001 0.000 0.241 45 L C -2.877 174.064 176.870 0.118 0.000 1.265 45 L CA -2.183 52.656 54.840 -0.001 0.000 0.954 45 L CB 0.807 42.779 42.059 -0.145 0.000 1.269 45 L HN -0.051 nan 8.230 nan 0.000 0.475 46 P HA 0.014 nan 4.420 nan 0.000 0.269 46 P C 0.093 177.436 177.300 0.070 0.000 1.215 46 P CA -0.085 63.052 63.100 0.062 0.000 0.780 46 P CB 0.658 32.385 31.700 0.045 0.000 0.898 47 L N 2.548 123.697 121.223 -0.123 0.000 2.578 47 L HA 0.025 4.364 4.340 -0.001 0.000 0.279 47 L C 1.190 178.018 176.870 -0.072 0.000 1.227 47 L CA 0.951 55.605 54.840 -0.309 0.000 0.900 47 L CB -0.553 41.322 42.059 -0.307 0.000 1.144 47 L HN 0.587 nan 8.230 nan 0.000 0.496 48 Q N 2.434 122.245 119.800 0.020 0.000 2.874 48 Q HA 0.345 4.684 4.340 -0.001 0.000 0.303 48 Q C -0.618 175.482 176.000 0.167 0.000 0.876 48 Q CA -1.007 54.862 55.803 0.111 0.000 0.765 48 Q CB 1.363 30.185 28.738 0.140 0.000 1.478 48 Q HN 0.410 nan 8.270 nan 0.000 0.434 49 R N 0.054 120.626 120.500 0.119 0.000 2.146 49 R HA 0.200 4.539 4.340 -0.001 0.000 0.206 49 R C 1.134 177.497 176.300 0.105 0.000 1.049 49 R CA 0.825 56.989 56.100 0.107 0.000 1.029 49 R CB 0.253 30.591 30.300 0.063 0.000 0.949 49 R HN 0.687 nan 8.270 nan 0.000 0.471 50 G N 1.030 109.889 108.800 0.097 0.000 2.486 50 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.272 50 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.272 50 G C -0.538 174.406 174.900 0.074 0.000 1.426 50 G CA -0.551 44.593 45.100 0.073 0.000 1.058 50 G HN 0.187 nan 8.290 nan 0.000 0.531 51 N N -0.690 118.040 118.700 0.049 0.000 2.472 51 N HA 0.397 5.136 4.740 -0.001 0.000 0.277 51 N C -0.330 175.230 175.510 0.083 0.000 1.081 51 N CA -0.226 52.849 53.050 0.042 0.000 0.973 51 N CB 1.689 40.186 38.487 0.017 0.000 1.105 51 N HN 0.309 nan 8.380 nan 0.000 0.470 52 I N 0.717 121.359 120.570 0.121 0.000 2.396 52 I HA 0.246 4.416 4.170 -0.001 0.000 0.292 52 I C 0.930 177.129 176.117 0.138 0.000 0.999 52 I CA -0.308 61.077 61.300 0.141 0.000 1.310 52 I CB 1.225 39.334 38.000 0.183 0.000 1.404 52 I HN 0.687 nan 8.210 nan 0.000 0.496 53 T N -0.976 113.650 114.554 0.119 0.000 3.186 53 T HA 0.127 4.476 4.350 -0.001 0.000 0.292 53 T C 0.491 175.258 174.700 0.111 0.000 0.915 53 T CA -0.250 61.917 62.100 0.112 0.000 0.902 53 T CB -0.225 68.687 68.868 0.075 0.000 1.192 53 T HN 0.611 nan 8.240 nan 0.000 0.563 54 S N 1.534 117.300 115.700 0.111 0.000 2.587 54 S HA 0.158 4.627 4.470 -0.001 0.000 0.260 54 S C 0.678 175.355 174.600 0.128 0.000 1.353 54 S CA -0.196 58.065 58.200 0.102 0.000 0.995 54 S CB 0.375 63.630 63.200 0.091 0.000 0.912 54 S HN 0.103 nan 8.310 nan 0.000 0.568 55 D N 1.264 121.730 120.400 0.110 0.000 2.182 55 D HA -0.053 4.586 4.640 -0.001 0.000 0.201 55 D C 2.179 178.588 176.300 0.182 0.000 0.986 55 D CA 1.607 55.688 54.000 0.136 0.000 0.847 55 D CB -0.950 39.907 40.800 0.095 0.000 0.942 55 D HN 0.722 nan 8.370 nan 0.000 0.467 56 A N 0.408 123.311 122.820 0.139 0.000 2.042 56 A HA -0.196 4.124 4.320 -0.001 0.000 0.222 56 A C 2.433 180.113 177.584 0.159 0.000 1.167 56 A CA 1.330 53.441 52.037 0.123 0.000 0.649 56 A CB -0.560 18.486 19.000 0.077 0.000 0.809 56 A HN 0.186 nan 8.150 nan 0.000 0.457 57 V N -1.679 118.364 119.914 0.215 0.000 2.273 57 V HA -0.158 3.961 4.120 -0.001 0.000 0.242 57 V C 2.150 178.497 176.094 0.422 0.000 1.035 57 V CA 1.745 64.230 62.300 0.308 0.000 1.013 57 V CB -1.025 31.014 31.823 0.360 0.000 0.652 57 V HN 0.625 nan 8.190 nan 0.000 0.452 58 F N 2.151 122.230 119.950 0.216 0.000 2.063 58 F HA -0.287 4.239 4.527 -0.001 0.000 0.298 58 F C 2.352 178.206 175.800 0.090 0.000 1.109 58 F CA 2.370 60.414 58.000 0.073 0.000 1.212 58 F CB -0.407 38.544 39.000 -0.082 0.000 0.973 58 F HN 0.198 nan 8.300 nan 0.000 0.480 59 N N 0.128 118.903 118.700 0.126 0.000 2.120 59 N HA -0.225 4.514 4.740 -0.001 0.000 0.188 59 N C 1.836 177.296 175.510 -0.083 0.000 1.024 59 N CA 1.565 54.624 53.050 0.015 0.000 0.852 59 N CB -1.122 37.430 38.487 0.109 0.000 1.003 59 N HN 0.417 nan 8.380 nan 0.000 0.424 60 F N 1.009 120.861 119.950 -0.163 0.000 2.063 60 F HA -0.217 4.309 4.527 -0.001 0.000 0.298 60 F C 1.910 177.468 175.800 -0.403 0.000 1.109 60 F CA 1.603 59.404 58.000 -0.332 0.000 1.212 60 F CB -0.581 38.111 39.000 -0.513 0.000 0.973 60 F HN -0.059 nan 8.300 nan 0.000 0.480 61 F N 0.003 119.821 119.950 -0.219 0.000 2.259 61 F HA -0.112 4.414 4.527 -0.001 0.000 0.298 61 F C 2.318 177.898 175.800 -0.367 0.000 1.088 61 F CA 1.282 59.120 58.000 -0.272 0.000 1.358 61 F CB -0.648 38.312 39.000 -0.066 0.000 1.040 61 F HN 0.025 nan 8.300 nan 0.000 0.505 62 D N 0.146 120.360 120.400 -0.311 0.000 2.144 62 D HA -0.158 4.482 4.640 -0.001 0.000 0.200 62 D C 1.703 177.846 176.300 -0.262 0.000 0.978 62 D CA 1.081 54.851 54.000 -0.383 0.000 0.833 62 D CB -0.322 40.123 40.800 -0.592 0.000 0.961 62 D HN 0.014 nan 8.370 nan 0.000 0.470 63 N N 0.011 118.535 118.700 -0.294 0.000 2.571 63 N HA -0.039 4.701 4.740 -0.001 0.000 0.189 63 N C 1.283 176.602 175.510 -0.318 0.000 1.154 63 N CA 0.123 53.007 53.050 -0.278 0.000 0.907 63 N CB 0.128 38.439 38.487 -0.293 0.000 0.977 63 N HN 0.375 nan 8.380 nan 0.000 0.449 64 L N 0.009 121.026 121.223 -0.345 0.000 2.599 64 L HA 0.151 4.491 4.340 -0.001 0.000 0.230 64 L C 0.364 177.129 176.870 -0.176 0.000 1.141 64 L CA 0.349 55.020 54.840 -0.282 0.000 0.877 64 L CB 0.089 41.995 42.059 -0.254 0.000 1.009 64 L HN -0.014 nan 8.230 nan 0.000 0.447 65 L N -0.264 120.868 121.223 -0.152 0.000 2.341 65 L HA 0.463 4.803 4.340 -0.001 0.000 0.267 65 L C -2.236 174.581 176.870 -0.087 0.000 1.009 65 L CA -2.069 52.705 54.840 -0.109 0.000 0.819 65 L CB 1.907 43.908 42.059 -0.098 0.000 1.323 65 L HN -0.272 nan 8.230 nan 0.000 0.425 66 P HA 0.007 nan 4.420 nan 0.000 0.265 66 P C -0.764 176.513 177.300 -0.039 0.000 1.193 66 P CA 0.020 63.092 63.100 -0.047 0.000 0.765 66 P CB 0.654 32.332 31.700 -0.037 0.000 0.823 67 D N -0.015 120.366 120.400 -0.032 0.000 2.178 67 D HA -0.091 4.548 4.640 -0.001 0.000 0.202 67 D C 0.987 177.280 176.300 -0.013 0.000 0.974 67 D CA 1.133 55.117 54.000 -0.026 0.000 0.841 67 D CB -0.392 40.392 40.800 -0.026 0.000 0.953 67 D HN 0.326 nan 8.370 nan 0.000 0.478 68 S N 1.058 116.752 115.700 -0.009 0.000 2.531 68 S HA 0.097 4.566 4.470 -0.001 0.000 0.279 68 S C -1.486 173.115 174.600 0.001 0.000 1.305 68 S CA -1.341 56.857 58.200 -0.003 0.000 1.058 68 S CB 1.180 64.377 63.200 -0.004 0.000 0.899 68 S HN -0.138 nan 8.310 nan 0.000 0.493 69 P HA -0.059 nan 4.420 nan 0.000 0.220 69 P C 1.343 178.649 177.300 0.010 0.000 1.148 69 P CA 0.983 64.091 63.100 0.012 0.000 0.803 69 P CB -0.037 31.673 31.700 0.016 0.000 0.782 70 I N -0.327 120.248 120.570 0.007 0.000 2.113 70 I HA -0.212 3.958 4.170 -0.001 0.000 0.238 70 I C 2.548 178.669 176.117 0.007 0.000 1.070 70 I CA 1.331 62.635 61.300 0.007 0.000 1.332 70 I CB -1.215 36.789 38.000 0.006 0.000 1.044 70 I HN -0.228 nan 8.210 nan 0.000 0.402 71 V N 0.755 120.672 119.914 0.004 0.000 2.278 71 V HA -0.341 3.778 4.120 -0.001 0.000 0.251 71 V C 2.547 178.645 176.094 0.006 0.000 1.062 71 V CA 2.040 64.342 62.300 0.004 0.000 1.038 71 V CB -1.014 30.806 31.823 -0.005 0.000 0.646 71 V HN 0.376 nan 8.190 nan 0.000 0.447 72 R N 0.014 120.517 120.500 0.005 0.000 2.096 72 R HA -0.209 4.130 4.340 -0.001 0.000 0.235 72 R C 2.157 178.467 176.300 0.016 0.000 1.127 72 R CA 1.910 58.015 56.100 0.010 0.000 0.968 72 R CB -0.485 29.822 30.300 0.012 0.000 0.861 72 R HN 0.694 nan 8.270 nan 0.000 0.440 73 D N 0.473 120.880 120.400 0.013 0.000 2.144 73 D HA -0.120 4.519 4.640 -0.001 0.000 0.200 73 D C 1.813 178.113 176.300 0.001 0.000 0.978 73 D CA 1.068 55.074 54.000 0.010 0.000 0.833 73 D CB 0.192 40.998 40.800 0.009 0.000 0.961 73 D HN 0.068 nan 8.370 nan 0.000 0.470 74 R N -0.010 120.491 120.500 0.001 0.000 2.096 74 R HA -0.142 4.198 4.340 -0.001 0.000 0.240 74 R C 2.515 178.810 176.300 -0.009 0.000 1.139 74 R CA 1.530 57.624 56.100 -0.010 0.000 0.952 74 R CB -0.555 29.746 30.300 0.001 0.000 0.854 74 R HN 0.336 nan 8.270 nan 0.000 0.436 75 I N 0.223 120.812 120.570 0.031 0.000 2.226 75 I HA -0.265 3.905 4.170 -0.001 0.000 0.245 75 I C 2.297 178.481 176.117 0.112 0.000 1.100 75 I CA 1.106 62.471 61.300 0.108 0.000 1.374 75 I CB -0.241 37.811 38.000 0.086 0.000 1.057 75 I HN -0.019 nan 8.210 nan 0.000 0.413 76 V N 0.790 120.734 119.914 0.050 0.000 2.332 76 V HA -0.296 3.823 4.120 -0.001 0.000 0.248 76 V C 2.440 178.517 176.094 -0.028 0.000 1.055 76 V CA 1.817 64.138 62.300 0.037 0.000 1.038 76 V CB -0.617 31.221 31.823 0.025 0.000 0.651 76 V HN 0.388 nan 8.190 nan 0.000 0.450 77 K N -0.804 119.549 120.400 -0.079 0.000 2.186 77 K HA -0.019 4.300 4.320 -0.001 0.000 0.202 77 K C 2.350 178.770 176.600 -0.299 0.000 1.052 77 K CA 0.229 56.403 56.287 -0.188 0.000 0.965 77 K CB -0.246 32.176 32.500 -0.130 0.000 0.746 77 K HN 0.134 nan 8.250 nan 0.000 0.457 78 R N 0.731 121.093 120.500 -0.231 0.000 2.105 78 R HA -0.139 4.200 4.340 -0.001 0.000 0.239 78 R C 0.686 176.668 176.300 -0.530 0.000 1.135 78 R CA 1.680 57.535 56.100 -0.409 0.000 0.967 78 R CB -0.205 29.807 30.300 -0.480 0.000 0.861 78 R HN 0.276 nan 8.270 nan 0.000 0.442 79 Y N -0.417 119.825 120.300 -0.096 0.000 2.706 79 Y HA 0.274 4.824 4.550 -0.001 0.000 0.255 79 Y C -0.209 175.745 175.900 0.089 0.000 1.163 79 Y CA -0.563 57.544 58.100 0.012 0.000 1.174 79 Y CB -0.062 38.404 38.460 0.011 0.000 1.200 79 Y HN 0.156 nan 8.280 nan 0.000 0.544 80 H N -0.530 118.602 119.070 0.104 0.000 2.594 80 H HA -0.190 4.366 4.556 -0.001 0.000 0.316 80 H C 0.757 176.141 175.328 0.092 0.000 1.107 80 H CA 0.452 56.547 56.048 0.078 0.000 1.133 80 H CB -1.058 28.739 29.762 0.059 0.000 1.459 80 H HN 0.479 nan 8.280 nan 0.000 0.411 81 A N 1.055 123.971 122.820 0.160 0.000 2.524 81 A HA 0.067 4.387 4.320 -0.001 0.000 0.250 81 A C 1.403 179.051 177.584 0.106 0.000 1.078 81 A CA 0.050 52.161 52.037 0.123 0.000 0.761 81 A CB 0.210 19.268 19.000 0.097 0.000 1.012 81 A HN 0.469 nan 8.150 nan 0.000 0.500 82 K N 0.908 121.370 120.400 0.104 0.000 2.642 82 K HA -0.039 4.280 4.320 -0.001 0.000 0.194 82 K C 0.567 177.222 176.600 0.092 0.000 1.039 82 K CA 1.086 57.431 56.287 0.096 0.000 0.947 82 K CB -0.392 32.169 32.500 0.102 0.000 0.784 82 K HN 0.919 nan 8.250 nan 0.000 0.491 83 S N -1.746 114.007 115.700 0.089 0.000 2.584 83 S HA 0.063 4.533 4.470 -0.001 0.000 0.275 83 S C -0.946 173.706 174.600 0.086 0.000 0.964 83 S CA -0.887 57.365 58.200 0.087 0.000 1.063 83 S CB 0.147 63.408 63.200 0.103 0.000 1.337 83 S HN 0.189 nan 8.310 nan 0.000 0.459 84 R N 0.272 120.825 120.500 0.088 0.000 2.535 84 R HA 0.310 4.650 4.340 -0.001 0.000 0.323 84 R C -0.071 176.290 176.300 0.100 0.000 0.979 84 R CA -0.319 55.828 56.100 0.078 0.000 1.120 84 R CB 0.148 30.484 30.300 0.061 0.000 1.306 84 R HN 0.635 nan 8.270 nan 0.000 0.540 85 Q N 0.807 120.694 119.800 0.144 0.000 2.392 85 Q HA 0.066 4.405 4.340 -0.001 0.000 0.262 85 Q C -1.881 174.231 176.000 0.187 0.000 1.003 85 Q CA -1.437 54.493 55.803 0.211 0.000 0.888 85 Q CB 1.073 29.986 28.738 0.292 0.000 1.260 85 Q HN 0.005 nan 8.270 nan 0.000 0.435 86 P HA -0.231 nan 4.420 nan 0.000 0.219 86 P C 1.129 178.514 177.300 0.142 0.000 1.158 86 P CA 1.485 64.611 63.100 0.044 0.000 0.895 86 P CB -0.145 31.464 31.700 -0.151 0.000 0.792 87 F N 0.319 120.393 119.950 0.206 0.000 2.171 87 F HA -0.181 4.346 4.527 -0.001 0.000 0.300 87 F C 1.649 177.460 175.800 0.019 0.000 1.090 87 F CA 1.633 59.689 58.000 0.094 0.000 1.293 87 F CB -0.302 38.717 39.000 0.032 0.000 1.013 87 F HN -0.149 nan 8.300 nan 0.000 0.486 88 D N 0.204 120.747 120.400 0.237 0.000 2.183 88 D HA -0.047 4.592 4.640 -0.001 0.000 0.205 88 D C 2.428 178.730 176.300 0.004 0.000 0.962 88 D CA 0.992 55.073 54.000 0.134 0.000 0.849 88 D CB -0.325 40.583 40.800 0.179 0.000 0.978 88 D HN 0.326 nan 8.370 nan 0.000 0.488 89 L N 0.394 121.620 121.223 0.005 0.000 1.994 89 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 89 L C 2.499 179.296 176.870 -0.122 0.000 1.071 89 L CA 0.795 55.609 54.840 -0.044 0.000 0.745 89 L CB -0.453 41.591 42.059 -0.025 0.000 0.892 89 L HN -0.013 nan 8.230 nan 0.000 0.431 90 L N -0.755 120.382 121.223 -0.143 0.000 2.265 90 L HA -0.154 4.185 4.340 -0.001 0.000 0.215 90 L C 2.515 179.231 176.870 -0.257 0.000 1.117 90 L CA 0.669 55.395 54.840 -0.191 0.000 0.782 90 L CB -0.397 41.558 42.059 -0.173 0.000 0.914 90 L HN 0.201 nan 8.230 nan 0.000 0.441 91 S N -0.808 114.707 115.700 -0.308 0.000 2.453 91 S HA -0.080 4.389 4.470 -0.001 0.000 0.231 91 S C 1.717 176.191 174.600 -0.209 0.000 1.005 91 S CA 0.742 58.772 58.200 -0.283 0.000 0.949 91 S CB -0.013 63.038 63.200 -0.247 0.000 0.774 91 S HN 0.402 nan 8.310 nan 0.000 0.510 92 E N 1.102 121.157 120.200 -0.241 0.000 2.216 92 E HA 0.153 4.502 4.350 -0.001 0.000 0.192 92 E C 1.596 177.902 176.600 -0.490 0.000 0.973 92 E CA 0.610 56.779 56.400 -0.385 0.000 0.851 92 E CB 0.055 29.482 29.700 -0.455 0.000 0.804 92 E HN 0.740 nan 8.360 nan 0.000 0.477 93 I N -4.255 116.101 120.570 -0.356 0.000 4.310 93 I HA 0.455 4.624 4.170 -0.001 0.000 0.328 93 I C 1.273 177.259 176.117 -0.218 0.000 1.406 93 I CA -0.044 61.062 61.300 -0.323 0.000 1.174 93 I CB 0.825 38.655 38.000 -0.284 0.000 1.279 93 I HN -0.132 nan 8.210 nan 0.000 0.471 94 G N 1.212 109.901 108.800 -0.184 0.000 3.124 94 G HA2 0.105 4.065 3.960 -0.001 0.000 0.212 94 G HA3 0.105 4.065 3.960 -0.001 0.000 0.212 94 G C 1.348 176.193 174.900 -0.092 0.000 1.181 94 G CA -0.243 44.784 45.100 -0.121 0.000 0.803 94 G HN 0.302 nan 8.290 nan 0.000 0.529 95 R N -0.398 120.027 120.500 -0.127 0.000 2.148 95 R HA 0.044 4.384 4.340 -0.001 0.000 0.223 95 R C -0.186 176.060 176.300 -0.089 0.000 1.088 95 R CA 0.802 56.834 56.100 -0.113 0.000 0.985 95 R CB 0.207 30.399 30.300 -0.179 0.000 0.880 95 R HN 0.307 nan 8.270 nan 0.000 0.451 96 D N -0.080 120.263 120.400 -0.096 0.000 2.686 96 D HA 0.278 4.918 4.640 -0.001 0.000 0.249 96 D C -1.318 174.932 176.300 -0.084 0.000 1.260 96 D CA -0.170 53.786 54.000 -0.074 0.000 0.910 96 D CB 1.569 42.337 40.800 -0.053 0.000 1.323 96 D HN -0.191 nan 8.370 nan 0.000 0.561 97 S N 1.003 116.658 115.700 -0.074 0.000 2.697 97 S HA 0.510 4.979 4.470 -0.001 0.000 0.289 97 S C -0.811 173.729 174.600 -0.099 0.000 1.149 97 S CA -0.708 57.438 58.200 -0.091 0.000 0.850 97 S CB 1.454 64.604 63.200 -0.083 0.000 1.151 97 S HN 0.298 nan 8.310 nan 0.000 0.491 98 V N 2.445 122.283 119.914 -0.127 0.000 2.763 98 V HA 0.424 4.544 4.120 -0.001 0.000 0.306 98 V C 1.367 177.404 176.094 -0.095 0.000 1.059 98 V CA 1.629 63.842 62.300 -0.144 0.000 1.138 98 V CB -0.310 31.403 31.823 -0.182 0.000 0.940 98 V HN 1.293 nan 8.190 nan 0.000 0.489 99 G N 4.383 113.147 108.800 -0.060 0.000 2.547 99 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.271 99 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.271 99 G C 0.633 175.546 174.900 0.023 0.000 1.209 99 G CA 0.148 45.261 45.100 0.020 0.000 0.959 99 G HN 1.772 nan 8.290 nan 0.000 0.563 100 A N -1.230 121.623 122.820 0.054 0.000 2.431 100 A HA 0.652 4.972 4.320 -0.001 0.000 0.239 100 A C 0.851 178.464 177.584 0.048 0.000 1.230 100 A CA 1.145 53.209 52.037 0.046 0.000 0.928 100 A CB 0.341 19.379 19.000 0.063 0.000 1.006 100 A HN 1.571 nan 8.150 nan 0.000 0.520 101 V N 1.999 121.949 119.914 0.061 0.000 2.485 101 V HA 0.219 4.338 4.120 -0.001 0.000 0.287 101 V C 0.191 176.334 176.094 0.082 0.000 1.022 101 V CA 0.595 62.951 62.300 0.093 0.000 1.067 101 V CB 0.596 32.507 31.823 0.146 0.000 0.967 101 V HN 0.350 nan 8.190 nan 0.000 0.479 102 T N 7.232 121.857 114.554 0.118 0.000 2.786 102 T HA 0.591 4.941 4.350 -0.001 0.000 0.283 102 T C -0.332 174.472 174.700 0.175 0.000 0.992 102 T CA -0.330 61.831 62.100 0.102 0.000 0.954 102 T CB 0.820 69.731 68.868 0.071 0.000 0.934 102 T HN 0.374 nan 8.240 nan 0.000 0.440 103 L N 4.825 126.107 121.223 0.099 0.000 2.265 103 L HA 0.559 4.898 4.340 -0.001 0.000 0.289 103 L C -0.404 176.496 176.870 0.050 0.000 1.033 103 L CA -0.787 54.099 54.840 0.077 0.000 0.814 103 L CB 0.857 42.904 42.059 -0.020 0.000 1.203 103 L HN 0.415 nan 8.230 nan 0.000 0.423 104 I N 4.782 125.428 120.570 0.127 0.000 2.410 104 I HA 0.357 4.527 4.170 -0.001 0.000 0.286 104 I C -2.218 173.939 176.117 0.066 0.000 1.009 104 I CA -2.333 59.038 61.300 0.118 0.000 1.111 104 I CB 1.556 39.685 38.000 0.215 0.000 1.262 104 I HN 0.224 nan 8.210 nan 0.000 0.443 105 P HA -0.041 nan 4.420 nan 0.000 0.264 105 P C 0.932 178.259 177.300 0.044 0.000 1.179 105 P CA 0.326 63.428 63.100 0.002 0.000 0.763 105 P CB 1.132 32.830 31.700 -0.003 0.000 0.806 106 E N 1.584 121.813 120.200 0.049 0.000 2.106 106 E HA -0.147 4.203 4.350 -0.001 0.000 0.192 106 E C -0.297 176.329 176.600 0.044 0.000 0.984 106 E CA 0.951 57.381 56.400 0.050 0.000 0.806 106 E CB 0.130 29.854 29.700 0.040 0.000 0.750 106 E HN 0.464 nan 8.360 nan 0.000 0.458 107 D N 1.113 121.533 120.400 0.033 0.000 2.359 107 D HA 0.264 4.903 4.640 -0.001 0.000 0.230 107 D C -0.231 176.076 176.300 0.011 0.000 1.118 107 D CA 0.259 54.272 54.000 0.021 0.000 0.844 107 D CB 1.512 42.323 40.800 0.018 0.000 1.059 107 D HN 0.173 nan 8.370 nan 0.000 0.493 113 P HA 0.133 nan 4.420 nan 0.000 0.265 113 P C 0.891 178.198 177.300 0.012 0.000 1.193 113 P CA -0.101 63.024 63.100 0.041 0.000 0.765 113 P CB 1.269 32.994 31.700 0.041 0.000 0.823 114 I N 0.575 121.147 120.570 0.003 0.000 3.081 114 I HA 0.129 4.298 4.170 -0.001 0.000 0.274 114 I C 1.064 177.178 176.117 -0.005 0.000 1.178 114 I CA 0.995 62.287 61.300 -0.014 0.000 1.460 114 I CB -0.043 37.948 38.000 -0.016 0.000 1.137 114 I HN 0.313 nan 8.210 nan 0.000 0.443 115 M N 0.891 120.503 119.600 0.019 0.000 2.134 115 M HA 0.404 4.884 4.480 -0.001 0.000 0.249 115 M C -0.935 175.390 176.300 0.042 0.000 0.955 115 M CA 0.016 55.339 55.300 0.038 0.000 1.037 115 M CB 2.183 34.830 32.600 0.078 0.000 2.110 115 M HN 0.008 nan 8.290 nan 0.000 0.449 116 A N 2.748 125.588 122.820 0.033 0.000 3.150 116 A HA 0.558 4.877 4.320 -0.001 0.000 0.328 116 A C -0.038 177.563 177.584 0.028 0.000 1.104 116 A CA -0.350 51.705 52.037 0.030 0.000 0.937 116 A CB -0.609 18.407 19.000 0.026 0.000 1.073 116 A HN 1.045 nan 8.150 nan 0.000 0.497 117 W N -0.334 120.987 121.300 0.036 0.000 2.635 117 W HA 0.370 5.030 4.660 -0.001 0.000 0.329 117 W C 0.257 176.783 176.519 0.012 0.000 1.004 117 W CA 0.698 58.060 57.345 0.028 0.000 1.150 117 W CB -1.008 28.471 29.460 0.031 0.000 1.098 117 W HN 1.733 nan 8.180 nan 0.000 0.553 118 E N 3.227 123.427 120.200 0.000 0.000 2.934 118 E HA 0.418 4.768 4.350 -0.001 0.000 0.343 118 E C -0.229 176.359 176.600 -0.019 0.000 1.148 118 E CA -0.344 56.049 56.400 -0.011 0.000 0.803 118 E CB -0.106 29.585 29.700 -0.016 0.000 1.541 118 E HN 0.845 nan 8.360 nan 0.000 0.380 119 K N 0.457 120.853 120.400 -0.007 0.000 2.542 119 K HA 0.358 4.678 4.320 -0.001 0.000 0.276 119 K C -0.099 176.503 176.600 0.002 0.000 0.963 119 K CA 0.281 56.569 56.287 0.001 0.000 0.975 119 K CB 0.328 32.830 32.500 0.002 0.000 0.901 119 K HN 0.555 nan 8.250 nan 0.000 0.506 120 L N 2.914 124.151 121.223 0.025 0.000 2.329 120 L HA 0.253 4.593 4.340 -0.001 0.000 0.279 120 L C 1.398 178.292 176.870 0.039 0.000 1.014 120 L CA -0.541 54.315 54.840 0.027 0.000 0.814 120 L CB 1.918 44.004 42.059 0.044 0.000 1.257 120 L HN 0.958 nan 8.230 nan 0.000 0.424 121 T N -1.195 113.372 114.554 0.022 0.000 2.735 121 T HA -0.034 4.316 4.350 -0.001 0.000 0.256 121 T C 1.003 175.724 174.700 0.034 0.000 1.042 121 T CA 1.156 63.270 62.100 0.023 0.000 1.147 121 T CB 0.235 69.109 68.868 0.010 0.000 0.865 121 T HN 0.831 nan 8.240 nan 0.000 0.421 122 E N -0.635 119.580 120.200 0.025 0.000 1.215 122 E HA -0.009 4.341 4.350 -0.001 0.000 0.209 122 E C 1.528 178.131 176.600 0.005 0.000 0.995 122 E CA 0.748 57.163 56.400 0.026 0.000 1.030 122 E CB -1.282 28.436 29.700 0.030 0.000 4.809 122 E HN 0.333 nan 8.360 nan 0.000 0.618 123 A N 0.958 123.778 122.820 0.001 0.000 2.014 123 A HA 0.056 4.376 4.320 -0.001 0.000 0.218 123 A C 2.070 179.645 177.584 -0.015 0.000 1.163 123 A CA 1.315 53.346 52.037 -0.009 0.000 0.652 123 A CB -0.241 18.754 19.000 -0.008 0.000 0.808 123 A HN 0.155 nan 8.150 nan 0.000 0.449 124 R N -0.844 119.649 120.500 -0.011 0.000 2.075 124 R HA 0.027 4.366 4.340 -0.001 0.000 0.226 124 R C 2.011 178.296 176.300 -0.025 0.000 1.114 124 R CA 1.131 57.220 56.100 -0.018 0.000 0.972 124 R CB -1.266 29.026 30.300 -0.013 0.000 0.869 124 R HN 0.527 nan 8.270 nan 0.000 0.437 125 L N 1.537 122.749 121.223 -0.019 0.000 2.046 125 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 125 L C 2.181 179.021 176.870 -0.050 0.000 1.077 125 L CA 2.006 56.823 54.840 -0.039 0.000 0.747 125 L CB -0.548 41.497 42.059 -0.023 0.000 0.896 125 L HN 0.231 nan 8.230 nan 0.000 0.432 126 E N -0.707 119.471 120.200 -0.037 0.000 2.110 126 E HA -0.300 4.049 4.350 -0.001 0.000 0.193 126 E C 2.114 178.685 176.600 -0.048 0.000 0.988 126 E CA 1.438 57.814 56.400 -0.040 0.000 0.804 126 E CB -0.179 29.503 29.700 -0.031 0.000 0.745 126 E HN 0.691 nan 8.360 nan 0.000 0.458 127 E N -0.252 119.921 120.200 -0.045 0.000 2.107 127 E HA -0.135 4.215 4.350 -0.001 0.000 0.191 127 E C 2.069 178.640 176.600 -0.048 0.000 0.982 127 E CA 0.950 57.318 56.400 -0.053 0.000 0.809 127 E CB 0.205 29.880 29.700 -0.043 0.000 0.756 127 E HN 0.184 nan 8.360 nan 0.000 0.459 128 V N 1.580 121.474 119.914 -0.033 0.000 2.295 128 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 128 V C 2.436 178.535 176.094 0.009 0.000 1.049 128 V CA 1.505 63.800 62.300 -0.008 0.000 1.024 128 V CB -0.385 31.423 31.823 -0.026 0.000 0.648 128 V HN 0.373 nan 8.190 nan 0.000 0.447 129 L N -0.643 120.573 121.223 -0.012 0.000 2.141 129 L HA -0.117 4.222 4.340 -0.001 0.000 0.209 129 L C 2.320 179.243 176.870 0.089 0.000 1.094 129 L CA 1.568 56.426 54.840 0.029 0.000 0.763 129 L CB -0.894 41.153 42.059 -0.019 0.000 0.908 129 L HN 0.307 nan 8.230 nan 0.000 0.437 130 T N 0.061 114.583 114.554 -0.054 0.000 3.160 130 T HA 0.067 4.416 4.350 -0.001 0.000 0.257 130 T C 1.770 176.155 174.700 -0.525 0.000 1.147 130 T CA 0.704 62.627 62.100 -0.294 0.000 1.064 130 T CB 0.061 68.799 68.868 -0.216 0.000 0.949 130 T HN 0.391 nan 8.240 nan 0.000 0.526 131 A N 1.052 123.743 122.820 -0.216 0.000 2.014 131 A HA 0.101 4.421 4.320 -0.001 0.000 0.218 131 A C 0.972 178.476 177.584 -0.134 0.000 1.163 131 A CA 0.359 52.316 52.037 -0.133 0.000 0.652 131 A CB -0.719 18.283 19.000 0.002 0.000 0.808 131 A HN 0.716 nan 8.150 nan 0.000 0.449 136 I N 2.163 122.736 120.570 0.005 0.000 2.428 136 I HA 0.361 4.530 4.170 -0.001 0.000 0.296 136 I C -2.164 173.969 176.117 0.027 0.000 0.985 136 I CA -2.011 59.283 61.300 -0.009 0.000 1.260 136 I CB 1.447 39.438 38.000 -0.014 0.000 1.389 136 I HN -0.194 nan 8.210 nan 0.000 0.484 137 P HA 0.349 nan 4.420 nan 0.000 0.296 137 P C -0.123 177.194 177.300 0.029 0.000 1.306 137 P CA -0.429 62.687 63.100 0.027 0.000 0.818 137 P CB 1.310 33.026 31.700 0.027 0.000 0.969 138 L N 1.703 122.945 121.223 0.033 0.000 3.843 138 L HA -0.263 4.077 4.340 -0.001 0.000 0.411 138 L C 1.154 178.078 176.870 0.090 0.000 1.205 138 L CA 0.594 55.448 54.840 0.023 0.000 0.945 138 L CB -2.613 39.416 42.059 -0.050 0.000 1.929 138 L HN 0.837 nan 8.230 nan 0.000 0.934 139 G N -0.333 108.547 108.800 0.133 0.000 2.296 139 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.282 139 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.282 139 G C 0.346 175.445 174.900 0.332 0.000 1.014 139 G CA 0.721 45.942 45.100 0.202 0.000 0.812 139 G HN 0.489 nan 8.290 nan 0.000 0.508 140 M N 0.290 120.012 119.600 0.202 0.000 3.561 140 M HA 0.373 4.852 4.480 -0.001 0.000 0.230 140 M C 0.930 177.304 176.300 0.123 0.000 1.387 140 M CA -0.527 54.907 55.300 0.224 0.000 1.570 140 M CB -0.034 32.588 32.600 0.036 0.000 1.057 140 M HN 0.235 nan 8.290 nan 0.000 0.607 141 I N 0.551 121.207 120.570 0.142 0.000 3.276 141 I HA -0.300 3.869 4.170 -0.001 0.000 0.341 141 I C 1.572 177.692 176.117 0.005 0.000 1.151 141 I CA 0.723 62.055 61.300 0.054 0.000 1.496 141 I CB 0.235 38.271 38.000 0.060 0.000 1.264 141 I HN 0.516 nan 8.210 nan 0.000 0.525 142 R N 3.284 123.765 120.500 -0.032 0.000 2.236 142 R HA 0.019 4.359 4.340 -0.001 0.000 0.208 142 R C 0.545 176.836 176.300 -0.016 0.000 1.036 142 R CA 1.150 57.217 56.100 -0.056 0.000 1.001 142 R CB 0.053 30.317 30.300 -0.059 0.000 0.896 142 R HN 0.623 nan 8.270 nan 0.000 0.464 143 E N 0.535 120.738 120.200 0.006 0.000 2.434 143 E HA 0.077 4.427 4.350 -0.001 0.000 0.243 143 E C -0.969 175.653 176.600 0.037 0.000 1.250 143 E CA -0.068 56.343 56.400 0.018 0.000 1.568 143 E CB 0.396 30.102 29.700 0.010 0.000 1.435 143 E HN 0.032 nan 8.360 nan 0.000 0.432 144 E N 1.144 121.380 120.200 0.060 0.000 2.651 144 E HA 0.167 4.516 4.350 -0.001 0.000 0.360 144 E C -1.725 174.963 176.600 0.146 0.000 0.932 144 E CA -0.347 56.112 56.400 0.099 0.000 0.761 144 E CB 0.072 29.843 29.700 0.119 0.000 1.462 144 E HN -0.015 nan 8.360 nan 0.000 0.392 145 N N 2.349 121.132 118.700 0.139 0.000 2.443 145 N HA 0.511 5.250 4.740 -0.001 0.000 0.293 145 N C -0.659 174.943 175.510 0.153 0.000 1.159 145 N CA -0.167 52.984 53.050 0.169 0.000 0.904 145 N CB 1.011 39.583 38.487 0.140 0.000 1.214 145 N HN 0.516 nan 8.380 nan 0.000 0.513 146 D N -0.896 119.584 120.400 0.134 0.000 2.981 146 D HA -0.223 4.417 4.640 -0.001 0.000 0.203 146 D C -0.804 175.580 176.300 0.141 0.000 1.049 146 D CA 0.712 54.758 54.000 0.077 0.000 1.003 146 D CB -1.339 39.508 40.800 0.079 0.000 1.085 146 D HN 0.328 nan 8.370 nan 0.000 0.432 147 F N 2.348 122.311 119.950 0.022 0.000 2.303 147 F HA 0.438 4.965 4.527 -0.001 0.000 0.368 147 F C -0.096 175.721 175.800 0.028 0.000 1.105 147 F CA -0.690 57.322 58.000 0.021 0.000 1.153 147 F CB 0.305 39.334 39.000 0.048 0.000 1.362 147 F HN -0.290 nan 8.300 nan 0.000 0.511 148 R N 7.972 128.340 120.500 -0.220 0.000 2.644 148 R HA 0.310 4.650 4.340 -0.001 0.000 0.271 148 R C -0.920 175.188 176.300 -0.319 0.000 1.687 148 R CA -0.385 55.524 56.100 -0.318 0.000 1.655 148 R CB 0.625 30.770 30.300 -0.257 0.000 1.285 148 R HN 0.744 nan 8.270 nan 0.000 0.643 149 I N -2.477 117.833 120.570 -0.434 0.000 2.562 149 I HA 0.635 4.805 4.170 -0.001 0.000 0.301 149 I C -0.058 175.920 176.117 -0.232 0.000 1.003 149 I CA -0.642 60.482 61.300 -0.293 0.000 1.127 149 I CB 2.355 40.187 38.000 -0.281 0.000 1.304 149 I HN -0.009 nan 8.210 nan 0.000 0.446 150 S N 4.075 119.679 115.700 -0.161 0.000 2.502 150 S HA 0.800 5.269 4.470 -0.001 0.000 0.304 150 S C -0.819 173.714 174.600 -0.111 0.000 1.097 150 S CA -0.507 57.615 58.200 -0.131 0.000 1.045 150 S CB 1.428 64.553 63.200 -0.124 0.000 1.019 150 S HN 0.541 nan 8.310 nan 0.000 0.481 151 V N 3.651 123.508 119.914 -0.095 0.000 2.531 151 V HA 0.750 4.869 4.120 -0.001 0.000 0.301 151 V C 0.700 176.746 176.094 -0.079 0.000 1.034 151 V CA -1.002 61.245 62.300 -0.088 0.000 0.865 151 V CB 0.867 32.648 31.823 -0.069 0.000 0.995 151 V HN 1.059 nan 8.190 nan 0.000 0.424 152 A N 3.380 126.146 122.820 -0.090 0.000 2.307 152 A HA 0.775 5.095 4.320 -0.001 0.000 0.271 152 A C 1.021 178.585 177.584 -0.033 0.000 1.188 152 A CA 0.772 52.767 52.037 -0.071 0.000 0.810 152 A CB -0.443 18.507 19.000 -0.084 0.000 1.123 152 A HN 2.616 nan 8.150 nan 0.000 0.509 153 G N -3.154 105.640 108.800 -0.010 0.000 2.710 153 G HA2 0.380 4.339 3.960 -0.001 0.000 0.668 153 G HA3 0.380 4.339 3.960 -0.001 0.000 0.668 153 G C 0.409 175.314 174.900 0.009 0.000 1.320 153 G CA 0.358 45.472 45.100 0.023 0.000 0.860 153 G HN 2.092 nan 8.290 nan 0.000 0.538 154 A N -0.651 122.183 122.820 0.023 0.000 2.287 154 A HA 0.576 4.895 4.320 -0.001 0.000 0.214 154 A C 1.100 178.681 177.584 -0.004 0.000 1.228 154 A CA 1.473 53.516 52.037 0.011 0.000 0.939 154 A CB 0.113 19.129 19.000 0.027 0.000 0.992 154 A HN 1.047 nan 8.150 nan 0.000 0.502 155 Q N 1.087 120.886 119.800 -0.001 0.000 2.311 155 Q HA 0.193 4.532 4.340 -0.001 0.000 0.272 155 Q C -0.409 175.563 176.000 -0.046 0.000 1.012 155 Q CA -0.260 55.529 55.803 -0.024 0.000 0.891 155 Q CB 0.404 29.138 28.738 -0.008 0.000 1.201 155 Q HN 0.291 nan 8.270 nan 0.000 0.391 156 E N 3.834 123.980 120.200 -0.089 0.000 2.694 156 E HA -0.110 4.239 4.350 -0.001 0.000 0.250 156 E C -1.011 175.546 176.600 -0.072 0.000 0.963 156 E CA 0.945 57.275 56.400 -0.116 0.000 0.949 156 E CB 0.114 29.652 29.700 -0.270 0.000 0.911 156 E HN 0.557 nan 8.360 nan 0.000 0.500 157 K N 0.982 121.363 120.400 -0.032 0.000 2.580 157 K HA 0.714 5.034 4.320 -0.001 0.000 0.288 157 K C -0.818 175.792 176.600 0.016 0.000 1.041 157 K CA -1.000 55.281 56.287 -0.010 0.000 0.855 157 K CB 1.682 34.174 32.500 -0.012 0.000 1.543 157 K HN 0.370 nan 8.250 nan 0.000 0.388 158 T N -1.530 113.039 114.554 0.026 0.000 2.700 158 T HA 0.662 5.012 4.350 -0.001 0.000 0.307 158 T C -2.059 172.686 174.700 0.074 0.000 1.580 158 T CA -0.141 62.002 62.100 0.072 0.000 0.992 158 T CB 1.623 70.557 68.868 0.111 0.000 1.577 158 T HN 1.023 nan 8.240 nan 0.000 0.496 159 A N 1.883 124.793 122.820 0.151 0.000 2.455 159 A HA 0.852 5.171 4.320 -0.001 0.000 0.300 159 A C -1.530 176.181 177.584 0.212 0.000 1.040 159 A CA -0.581 51.542 52.037 0.143 0.000 0.697 159 A CB 1.119 20.181 19.000 0.102 0.000 1.265 159 A HN 0.791 nan 8.150 nan 0.000 0.407 160 L N 1.168 122.508 121.223 0.194 0.000 2.257 160 L HA 0.733 5.072 4.340 -0.001 0.000 0.257 160 L C -0.807 176.251 176.870 0.313 0.000 1.033 160 L CA -1.079 53.891 54.840 0.216 0.000 0.835 160 L CB 2.078 44.247 42.059 0.183 0.000 1.398 160 L HN 0.773 nan 8.230 nan 0.000 0.429 161 L N 1.070 122.455 121.223 0.270 0.000 2.333 161 L HA 0.748 5.088 4.340 -0.001 0.000 0.269 161 L C -0.818 176.175 176.870 0.205 0.000 1.010 161 L CA -0.111 54.871 54.840 0.238 0.000 0.818 161 L CB 1.818 43.958 42.059 0.134 0.000 1.306 161 L HN 0.615 nan 8.230 nan 0.000 0.430 162 R N 3.996 124.568 120.500 0.120 0.000 2.678 162 R HA 0.572 4.912 4.340 -0.001 0.000 0.267 162 R C -2.221 174.063 176.300 -0.027 0.000 1.173 162 R CA -0.421 55.602 56.100 -0.129 0.000 1.061 162 R CB 0.958 30.836 30.300 -0.702 0.000 1.262 162 R HN 0.769 nan 8.270 nan 0.000 0.427 163 I N 4.146 124.704 120.570 -0.020 0.000 2.509 163 I HA 0.597 4.767 4.170 -0.001 0.000 0.293 163 I C 1.069 177.128 176.117 -0.096 0.000 1.020 163 I CA 0.290 61.590 61.300 -0.000 0.000 1.088 163 I CB 2.036 40.068 38.000 0.054 0.000 1.267 163 I HN 0.957 nan 8.210 nan 0.000 0.430 164 G N 4.971 113.708 108.800 -0.104 0.000 2.565 164 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.295 164 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.295 164 G C 0.580 175.360 174.900 -0.200 0.000 1.165 164 G CA 0.647 45.672 45.100 -0.125 0.000 0.977 164 G HN 0.642 nan 8.290 nan 0.000 0.546 165 N N 1.141 119.719 118.700 -0.203 0.000 2.257 165 N HA 0.159 4.898 4.740 -0.001 0.000 0.200 165 N C -0.471 174.854 175.510 -0.309 0.000 1.163 165 N CA 0.373 53.288 53.050 -0.225 0.000 0.891 165 N CB 0.863 39.274 38.487 -0.125 0.000 1.067 165 N HN 0.509 nan 8.380 nan 0.000 0.497 166 D N -0.696 119.539 120.400 -0.274 0.000 2.268 166 D HA 0.300 4.939 4.640 -0.001 0.000 0.249 166 D C -0.992 175.124 176.300 -0.306 0.000 1.008 166 D CA -0.215 53.652 54.000 -0.222 0.000 0.939 166 D CB 1.353 42.104 40.800 -0.082 0.000 1.170 166 D HN -0.023 nan 8.370 nan 0.000 0.468 167 W N 1.292 122.564 121.300 -0.047 0.000 2.391 167 W HA 0.481 5.140 4.660 -0.001 0.000 0.311 167 W C -0.715 175.768 176.519 -0.060 0.000 1.087 167 W CA -0.586 56.724 57.345 -0.059 0.000 1.209 167 W CB 1.047 30.468 29.460 -0.065 0.000 1.273 167 W HN 0.225 nan 8.180 nan 0.000 0.482 168 C N 3.797 123.205 119.300 0.180 0.000 2.707 168 C HA 0.569 5.028 4.460 -0.001 0.000 0.313 168 C C 0.178 175.147 174.990 -0.035 0.000 1.209 168 C CA -1.190 57.858 59.018 0.052 0.000 1.635 168 C CB 0.833 28.585 27.740 0.021 0.000 2.206 168 C HN 0.475 nan 8.230 nan 0.000 0.485 169 I N 4.667 125.131 120.570 -0.177 0.000 2.379 169 I HA 0.218 4.387 4.170 -0.001 0.000 0.290 169 I C -1.769 174.197 176.117 -0.253 0.000 1.063 169 I CA -0.973 60.057 61.300 -0.449 0.000 1.351 169 I CB 0.678 38.315 38.000 -0.605 0.000 1.410 169 I HN 0.448 nan 8.210 nan 0.000 0.505 170 P HA 0.257 nan 4.420 nan 0.000 0.278 170 P C -1.166 176.177 177.300 0.071 0.000 1.238 170 P CA -0.584 62.525 63.100 0.016 0.000 0.794 170 P CB 1.201 32.954 31.700 0.089 0.000 0.955 171 K N 1.103 121.531 120.400 0.046 0.000 2.316 171 K HA 0.601 4.921 4.320 -0.001 0.000 0.251 171 K C 0.549 177.147 176.600 -0.004 0.000 0.934 171 K CA -0.385 55.932 56.287 0.050 0.000 0.802 171 K CB 1.755 34.282 32.500 0.043 0.000 1.171 171 K HN 0.817 nan 8.250 nan 0.000 0.426 172 G N 2.064 110.818 108.800 -0.077 0.000 2.554 172 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.253 172 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.253 172 G C 0.394 175.099 174.900 -0.325 0.000 1.172 172 G CA 0.085 45.026 45.100 -0.264 0.000 0.950 172 G HN 0.763 nan 8.290 nan 0.000 0.557 173 I N 0.021 120.458 120.570 -0.223 0.000 3.858 173 I HA 0.425 4.595 4.170 -0.001 0.000 0.325 173 I C 0.519 176.582 176.117 -0.089 0.000 1.403 173 I CA 0.263 61.469 61.300 -0.157 0.000 1.169 173 I CB -0.407 37.503 38.000 -0.150 0.000 1.077 173 I HN 0.259 nan 8.210 nan 0.000 0.403 174 T N 4.557 119.077 114.554 -0.057 0.000 2.902 174 T HA 0.207 4.556 4.350 -0.001 0.000 0.301 174 T C -2.265 172.419 174.700 -0.027 0.000 1.012 174 T CA -0.408 61.674 62.100 -0.031 0.000 1.151 174 T CB 0.286 69.155 68.868 0.001 0.000 0.946 174 T HN 0.259 nan 8.240 nan 0.000 0.542 175 P HA 0.262 nan 4.420 nan 0.000 0.277 175 P C 0.125 177.417 177.300 -0.015 0.000 1.240 175 P CA -0.630 62.437 63.100 -0.056 0.000 0.798 175 P CB 0.331 31.960 31.700 -0.119 0.000 0.979 176 T N -2.384 112.180 114.554 0.018 0.000 2.882 176 T HA 0.358 4.707 4.350 -0.001 0.000 0.287 176 T C 1.006 175.732 174.700 0.043 0.000 1.014 176 T CA -0.089 62.058 62.100 0.078 0.000 1.049 176 T CB 0.225 69.157 68.868 0.107 0.000 1.001 176 T HN 0.516 nan 8.240 nan 0.000 0.525 177 T N -2.615 112.022 114.554 0.139 0.000 2.985 177 T HA 0.266 4.615 4.350 -0.001 0.000 0.254 177 T C -0.090 174.575 174.700 -0.057 0.000 1.021 177 T CA -0.075 62.069 62.100 0.073 0.000 0.957 177 T CB -0.265 68.741 68.868 0.229 0.000 1.047 177 T HN 0.774 nan 8.240 nan 0.000 0.511 178 H N -0.312 118.841 119.070 0.138 0.000 2.894 178 H HA 0.625 5.181 4.556 -0.001 0.000 0.367 178 H C -1.172 174.198 175.328 0.070 0.000 1.144 178 H CA -0.864 55.277 56.048 0.155 0.000 1.180 178 H CB 1.495 31.473 29.762 0.360 0.000 1.758 178 H HN 0.135 nan 8.280 nan 0.000 0.541 179 I N 3.543 124.175 120.570 0.103 0.000 2.353 179 I HA 0.226 4.395 4.170 -0.001 0.000 0.293 179 I C -0.424 175.724 176.117 0.050 0.000 0.992 179 I CA -0.574 60.752 61.300 0.043 0.000 1.268 179 I CB 0.897 38.877 38.000 -0.033 0.000 1.387 179 I HN 0.333 nan 8.210 nan 0.000 0.478 180 I N 6.321 126.894 120.570 0.005 0.000 2.355 180 I HA 0.371 4.541 4.170 -0.001 0.000 0.288 180 I C -0.102 176.001 176.117 -0.024 0.000 0.999 180 I CA -0.735 60.536 61.300 -0.049 0.000 1.163 180 I CB 1.070 38.990 38.000 -0.133 0.000 1.316 180 I HN 0.503 nan 8.210 nan 0.000 0.454 181 K N 5.556 125.951 120.400 -0.008 0.000 2.182 181 K HA 0.711 5.031 4.320 -0.001 0.000 0.262 181 K C -0.822 175.767 176.600 -0.018 0.000 0.957 181 K CA -0.526 55.760 56.287 -0.003 0.000 0.842 181 K CB 2.271 34.788 32.500 0.029 0.000 1.099 181 K HN 0.348 nan 8.250 nan 0.000 0.438 182 L N 3.700 124.899 121.223 -0.040 0.000 2.332 182 L HA 0.546 4.886 4.340 -0.001 0.000 0.269 182 L C -2.231 174.598 176.870 -0.068 0.000 1.016 182 L CA -2.077 52.728 54.840 -0.059 0.000 0.809 182 L CB 1.429 43.427 42.059 -0.102 0.000 1.280 182 L HN 0.485 nan 8.230 nan 0.000 0.447 183 P HA 0.232 nan 4.420 nan 0.000 0.279 183 P C 0.580 177.834 177.300 -0.078 0.000 1.239 183 P CA -0.071 62.997 63.100 -0.054 0.000 0.789 183 P CB 1.035 32.710 31.700 -0.042 0.000 0.933 184 I N 1.033 121.570 120.570 -0.055 0.000 2.193 184 I HA -0.037 4.133 4.170 -0.001 0.000 0.240 184 I C 1.586 177.671 176.117 -0.053 0.000 1.084 184 I CA 1.855 63.121 61.300 -0.056 0.000 1.365 184 I CB -0.760 37.221 38.000 -0.031 0.000 1.064 184 I HN 0.644 nan 8.210 nan 0.000 0.410 185 G N 0.619 109.394 108.800 -0.041 0.000 2.499 185 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.232 185 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.232 185 G C -0.122 174.760 174.900 -0.030 0.000 1.251 185 G CA -0.382 44.697 45.100 -0.035 0.000 0.917 185 G HN 0.321 nan 8.290 nan 0.000 0.580 186 E N 0.789 120.973 120.200 -0.026 0.000 2.003 186 E HA 0.309 4.659 4.350 -0.001 0.000 0.279 186 E C 0.166 176.753 176.600 -0.023 0.000 1.132 186 E CA -0.641 55.745 56.400 -0.024 0.000 0.888 186 E CB 0.062 29.750 29.700 -0.021 0.000 1.056 186 E HN 0.296 nan 8.360 nan 0.000 0.399 187 I N 4.939 125.495 120.570 -0.023 0.000 2.483 187 I HA 0.031 4.201 4.170 -0.001 0.000 0.291 187 I C 0.644 176.748 176.117 -0.022 0.000 1.112 187 I CA 0.232 61.520 61.300 -0.021 0.000 1.350 187 I CB 0.016 38.004 38.000 -0.020 0.000 1.419 187 I HN 0.281 nan 8.210 nan 0.000 0.523 188 R N 6.262 126.750 120.500 -0.019 0.000 2.235 188 R HA 0.305 4.645 4.340 -0.001 0.000 0.338 188 R C -0.159 176.130 176.300 -0.019 0.000 1.087 188 R CA -0.409 55.680 56.100 -0.019 0.000 0.948 188 R CB 0.692 30.983 30.300 -0.016 0.000 1.099 188 R HN 0.561 nan 8.270 nan 0.000 0.483 189 Q N 3.102 122.889 119.800 -0.023 0.000 2.230 189 Q HA 0.159 4.498 4.340 -0.001 0.000 0.248 189 Q C -1.589 174.398 176.000 -0.022 0.000 0.915 189 Q CA -2.087 53.702 55.803 -0.024 0.000 0.900 189 Q CB 1.247 29.967 28.738 -0.031 0.000 1.229 189 Q HN 0.227 nan 8.270 nan 0.000 0.439 190 P HA -0.233 nan 4.420 nan 0.000 0.219 190 P C 0.036 177.325 177.300 -0.018 0.000 1.153 190 P CA 1.602 64.692 63.100 -0.018 0.000 0.865 190 P CB 0.127 31.816 31.700 -0.018 0.000 0.788 191 N N -1.889 116.798 118.700 -0.022 0.000 2.389 191 N HA 0.489 5.229 4.740 -0.001 0.000 0.260 191 N C -0.196 175.298 175.510 -0.026 0.000 1.191 191 N CA -0.388 52.649 53.050 -0.022 0.000 0.885 191 N CB 0.340 38.813 38.487 -0.024 0.000 1.162 191 N HN 0.068 nan 8.380 nan 0.000 0.512 192 A N -1.109 121.696 122.820 -0.026 0.000 2.529 192 A HA 0.540 4.859 4.320 -0.001 0.000 0.300 192 A C -1.407 176.158 177.584 -0.030 0.000 0.942 192 A CA -0.521 51.498 52.037 -0.031 0.000 0.614 192 A CB -0.006 18.971 19.000 -0.038 0.000 1.367 192 A HN 0.485 nan 8.150 nan 0.000 0.443 193 T N 0.557 115.091 114.554 -0.034 0.000 3.011 193 T HA 0.645 4.994 4.350 -0.001 0.000 0.303 193 T C -1.142 173.536 174.700 -0.036 0.000 0.997 193 T CA -0.455 61.627 62.100 -0.031 0.000 1.007 193 T CB 0.205 69.057 68.868 -0.026 0.000 1.017 193 T HN 1.064 nan 8.240 nan 0.000 0.443 194 L N 3.460 124.663 121.223 -0.034 0.000 2.322 194 L HA 0.538 4.877 4.340 -0.001 0.000 0.281 194 L C -0.181 176.669 176.870 -0.034 0.000 1.014 194 L CA -1.096 53.722 54.840 -0.037 0.000 0.815 194 L CB 1.757 43.795 42.059 -0.035 0.000 1.247 194 L HN 0.608 nan 8.230 nan 0.000 0.421 195 D N 3.307 123.686 120.400 -0.036 0.000 2.558 195 D HA 0.233 4.872 4.640 -0.001 0.000 0.221 195 D C 0.397 176.677 176.300 -0.034 0.000 1.143 195 D CA 0.194 54.173 54.000 -0.034 0.000 1.010 195 D CB 0.272 41.050 40.800 -0.036 0.000 1.068 195 D HN 0.398 nan 8.370 nan 0.000 0.511 196 L N 1.249 122.453 121.223 -0.031 0.000 2.848 196 L HA 0.079 4.419 4.340 -0.001 0.000 0.240 196 L C 1.944 178.795 176.870 -0.032 0.000 1.232 196 L CA -0.132 54.691 54.840 -0.029 0.000 1.031 196 L CB -0.035 42.010 42.059 -0.023 0.000 1.338 196 L HN 0.169 nan 8.230 nan 0.000 0.509 197 S N -1.122 114.557 115.700 -0.036 0.000 2.500 197 S HA -0.161 4.309 4.470 -0.001 0.000 0.239 197 S C 1.223 175.796 174.600 -0.044 0.000 0.989 197 S CA 0.729 58.906 58.200 -0.038 0.000 0.951 197 S CB -0.152 63.026 63.200 -0.036 0.000 0.759 197 S HN 0.607 nan 8.310 nan 0.000 0.523 198 Q N 0.922 120.695 119.800 -0.046 0.000 2.182 198 Q HA 0.273 4.612 4.340 -0.001 0.000 0.305 198 Q C 0.911 176.892 176.000 -0.032 0.000 0.880 198 Q CA 0.141 55.907 55.803 -0.061 0.000 1.131 198 Q CB 0.819 29.502 28.738 -0.091 0.000 1.237 198 Q HN 0.714 nan 8.270 nan 0.000 0.447 199 S N -1.704 113.988 115.700 -0.012 0.000 2.436 199 S HA -0.064 4.405 4.470 -0.001 0.000 0.228 199 S C 1.787 176.420 174.600 0.056 0.000 1.014 199 S CA 0.439 58.650 58.200 0.018 0.000 0.950 199 S CB -0.102 63.102 63.200 0.006 0.000 0.784 199 S HN 0.186 nan 8.310 nan 0.000 0.504 200 V N 3.259 123.198 119.914 0.041 0.000 2.270 200 V HA -0.172 3.947 4.120 -0.001 0.000 0.245 200 V C 2.474 178.661 176.094 0.156 0.000 1.043 200 V CA 2.164 64.511 62.300 0.079 0.000 1.014 200 V CB -0.746 31.093 31.823 0.028 0.000 0.645 200 V HN 0.500 nan 8.190 nan 0.000 0.447 201 D N 0.176 120.628 120.400 0.086 0.000 2.123 201 D HA -0.212 4.428 4.640 -0.001 0.000 0.196 201 D C 2.034 178.581 176.300 0.412 0.000 0.992 201 D CA 1.574 55.675 54.000 0.167 0.000 0.833 201 D CB -0.373 40.199 40.800 -0.380 0.000 0.954 201 D HN 0.405 nan 8.370 nan 0.000 0.455 202 N N 1.514 120.350 118.700 0.226 0.000 2.058 202 N HA -0.194 4.546 4.740 -0.001 0.000 0.191 202 N C 1.683 177.370 175.510 0.294 0.000 1.037 202 N CA 1.251 54.449 53.050 0.247 0.000 0.848 202 N CB -0.165 38.381 38.487 0.099 0.000 1.021 202 N HN 0.269 nan 8.380 nan 0.000 0.422 203 E N -1.054 119.287 120.200 0.235 0.000 2.051 203 E HA -0.242 4.108 4.350 -0.001 0.000 0.192 203 E C 1.902 178.670 176.600 0.280 0.000 0.991 203 E CA 0.937 57.473 56.400 0.227 0.000 0.799 203 E CB -0.325 29.482 29.700 0.177 0.000 0.748 203 E HN 0.440 nan 8.360 nan 0.000 0.449 204 Y N 0.319 120.757 120.300 0.230 0.000 2.030 204 Y HA -0.389 4.160 4.550 -0.001 0.000 0.272 204 Y C 2.154 178.191 175.900 0.228 0.000 1.185 204 Y CA 2.498 60.741 58.100 0.238 0.000 1.120 204 Y CB -0.938 37.700 38.460 0.298 0.000 0.955 204 Y HN 0.260 nan 8.280 nan 0.000 0.495 205 Y N -0.359 120.059 120.300 0.197 0.000 2.128 205 Y HA -0.303 4.246 4.550 -0.001 0.000 0.284 205 Y C 2.493 178.390 175.900 -0.005 0.000 1.154 205 Y CA 2.014 60.127 58.100 0.021 0.000 1.149 205 Y CB -0.846 37.740 38.460 0.210 0.000 0.976 205 Y HN 0.278 nan 8.280 nan 0.000 0.505 206 C N -0.037 119.417 119.300 0.256 0.000 2.464 206 C HA -0.043 4.416 4.460 -0.001 0.000 0.278 206 C C 2.706 177.788 174.990 0.154 0.000 1.375 206 C CA 0.583 59.747 59.018 0.244 0.000 1.761 206 C CB -1.308 26.587 27.740 0.257 0.000 1.944 206 C HN 0.604 nan 8.230 nan 0.000 0.509 207 L N -0.098 121.166 121.223 0.069 0.000 2.027 207 L HA -0.132 4.208 4.340 -0.001 0.000 0.206 207 L C 2.504 179.322 176.870 -0.088 0.000 1.074 207 L CA 0.964 55.820 54.840 0.027 0.000 0.745 207 L CB -0.580 41.504 42.059 0.040 0.000 0.898 207 L HN 0.227 nan 8.230 nan 0.000 0.433 208 L N -0.558 120.519 121.223 -0.244 0.000 2.042 208 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 208 L C 2.375 179.106 176.870 -0.232 0.000 1.076 208 L CA 1.680 56.340 54.840 -0.301 0.000 0.749 208 L CB -1.006 40.759 42.059 -0.491 0.000 0.893 208 L HN 0.205 nan 8.230 nan 0.000 0.432 209 L N -0.828 120.248 121.223 -0.245 0.000 2.156 209 L HA -0.012 4.327 4.340 -0.001 0.000 0.208 209 L C 2.424 179.296 176.870 0.004 0.000 1.095 209 L CA 1.608 56.379 54.840 -0.116 0.000 0.770 209 L CB -0.633 41.368 42.059 -0.097 0.000 0.914 209 L HN 0.174 nan 8.230 nan 0.000 0.439 210 A N -0.470 122.317 122.820 -0.054 0.000 1.898 210 A HA -0.240 4.079 4.320 -0.001 0.000 0.216 210 A C 2.439 179.911 177.584 -0.188 0.000 1.181 210 A CA 1.871 53.670 52.037 -0.397 0.000 0.620 210 A CB -0.542 18.264 19.000 -0.323 0.000 0.819 210 A HN 0.466 nan 8.150 nan 0.000 0.442 211 K N -0.455 119.889 120.400 -0.092 0.000 2.057 211 K HA -0.196 4.124 4.320 -0.001 0.000 0.206 211 K C 1.988 178.564 176.600 -0.039 0.000 1.050 211 K CA 1.620 57.878 56.287 -0.048 0.000 0.935 211 K CB -0.119 32.356 32.500 -0.041 0.000 0.715 211 K HN 0.349 nan 8.250 nan 0.000 0.439 212 E N 1.055 121.225 120.200 -0.049 0.000 2.118 212 E HA -0.148 4.202 4.350 -0.001 0.000 0.195 212 E C 1.327 177.929 176.600 0.005 0.000 0.992 212 E CA 1.272 57.655 56.400 -0.028 0.000 0.804 212 E CB -0.133 29.538 29.700 -0.048 0.000 0.741 212 E HN 0.384 nan 8.360 nan 0.000 0.458 213 L N -0.534 120.703 121.223 0.023 0.000 2.682 213 L HA 0.233 4.572 4.340 -0.001 0.000 0.240 213 L C 1.312 178.188 176.870 0.010 0.000 1.178 213 L CA 0.253 55.132 54.840 0.066 0.000 0.970 213 L CB -0.523 41.672 42.059 0.227 0.000 1.179 213 L HN 0.369 nan 8.230 nan 0.000 0.435 214 G N 0.496 109.295 108.800 -0.002 0.000 2.187 214 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.261 214 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.261 214 G C 0.286 175.204 174.900 0.029 0.000 1.000 214 G CA 0.106 45.211 45.100 0.007 0.000 0.718 214 G HN 0.326 nan 8.290 nan 0.000 0.519 215 L N 0.169 121.397 121.223 0.008 0.000 2.439 215 L HA 0.205 4.544 4.340 -0.001 0.000 0.269 215 L C 1.166 178.089 176.870 0.088 0.000 1.179 215 L CA -0.358 54.526 54.840 0.072 0.000 0.828 215 L CB 0.601 42.660 42.059 -0.000 0.000 1.106 215 L HN 0.284 nan 8.230 nan 0.000 0.467 216 N N 2.309 121.090 118.700 0.136 0.000 2.411 216 N HA 0.387 5.126 4.740 -0.001 0.000 0.259 216 N C -1.165 174.374 175.510 0.049 0.000 1.103 216 N CA -0.320 52.757 53.050 0.046 0.000 0.954 216 N CB 0.818 39.285 38.487 -0.035 0.000 1.085 216 N HN 0.415 nan 8.380 nan 0.000 0.485 217 V N 1.532 121.479 119.914 0.056 0.000 3.147 217 V HA 0.644 4.764 4.120 -0.001 0.000 0.306 217 V C -2.677 173.498 176.094 0.136 0.000 1.209 217 V CA -1.829 60.536 62.300 0.107 0.000 1.023 217 V CB 1.514 33.411 31.823 0.122 0.000 1.059 217 V HN 0.492 nan 8.190 nan 0.000 0.435 218 P HA 0.282 nan 4.420 nan 0.000 0.272 218 P C -0.856 176.545 177.300 0.167 0.000 1.223 218 P CA 0.064 63.312 63.100 0.246 0.000 0.784 218 P CB 0.460 32.354 31.700 0.324 0.000 0.923 219 D N 0.129 120.619 120.400 0.150 0.000 2.414 219 D HA 0.365 5.005 4.640 -0.001 0.000 0.242 219 D C 0.152 176.566 176.300 0.190 0.000 1.129 219 D CA 0.633 54.721 54.000 0.147 0.000 0.885 219 D CB 0.509 41.396 40.800 0.146 0.000 1.198 219 D HN 0.437 nan 8.370 nan 0.000 0.437 220 A N 1.830 124.777 122.820 0.212 0.000 2.498 220 A HA 0.624 4.944 4.320 -0.001 0.000 0.298 220 A C -0.607 177.211 177.584 0.390 0.000 1.075 220 A CA -0.794 51.418 52.037 0.292 0.000 0.714 220 A CB 1.695 20.866 19.000 0.285 0.000 1.299 220 A HN 0.599 nan 8.150 nan 0.000 0.407 221 E N 0.920 121.335 120.200 0.358 0.000 2.343 221 E HA 0.699 5.049 4.350 -0.001 0.000 0.270 221 E C -1.546 175.141 176.600 0.144 0.000 0.895 221 E CA -0.764 55.812 56.400 0.294 0.000 0.767 221 E CB 1.577 31.425 29.700 0.246 0.000 1.248 221 E HN 0.462 nan 8.360 nan 0.000 0.440 222 I N 3.011 123.551 120.570 -0.051 0.000 2.371 222 I HA 0.251 4.421 4.170 -0.001 0.000 0.290 222 I C -0.001 176.112 176.117 -0.007 0.000 1.028 222 I CA -0.608 60.639 61.300 -0.089 0.000 1.345 222 I CB 0.739 38.601 38.000 -0.230 0.000 1.407 222 I HN 0.506 nan 8.210 nan 0.000 0.501 223 I N 4.437 125.005 120.570 -0.003 0.000 2.493 223 I HA 0.581 4.751 4.170 -0.001 0.000 0.298 223 I C -1.004 175.096 176.117 -0.029 0.000 0.998 223 I CA -0.609 60.693 61.300 0.003 0.000 1.137 223 I CB 1.497 39.475 38.000 -0.035 0.000 1.310 223 I HN 0.427 nan 8.210 nan 0.000 0.445 224 K N 5.135 125.531 120.400 -0.006 0.000 2.397 224 K HA 0.816 5.136 4.320 -0.001 0.000 0.253 224 K C -1.189 175.407 176.600 -0.008 0.000 0.932 224 K CA -0.993 55.286 56.287 -0.012 0.000 0.795 224 K CB 2.369 34.868 32.500 -0.002 0.000 1.159 224 K HN 0.805 nan 8.250 nan 0.000 0.424 225 A N 2.339 125.147 122.820 -0.020 0.000 2.745 225 A HA 0.623 4.943 4.320 -0.001 0.000 0.301 225 A C 0.558 178.133 177.584 -0.014 0.000 1.188 225 A CA 0.025 52.051 52.037 -0.018 0.000 0.746 225 A CB 0.326 19.300 19.000 -0.044 0.000 1.207 225 A HN 0.928 nan 8.150 nan 0.000 0.432 226 G N 2.492 111.288 108.800 -0.007 0.000 2.629 226 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.313 226 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.313 226 G C 0.912 175.807 174.900 -0.009 0.000 1.217 226 G CA 0.678 45.773 45.100 -0.008 0.000 0.994 226 G HN 0.705 nan 8.290 nan 0.000 0.549 227 N N 0.401 119.095 118.700 -0.010 0.000 2.494 227 N HA 0.058 4.798 4.740 -0.001 0.000 0.182 227 N C 0.973 176.480 175.510 -0.006 0.000 1.076 227 N CA 0.786 53.831 53.050 -0.008 0.000 0.908 227 N CB 0.223 38.706 38.487 -0.008 0.000 0.967 227 N HN 0.348 nan 8.380 nan 0.000 0.449 228 V N 2.018 121.928 119.914 -0.007 0.000 2.521 228 V HA 0.063 4.182 4.120 -0.001 0.000 0.286 228 V C 0.723 176.807 176.094 -0.017 0.000 1.034 228 V CA -0.040 62.258 62.300 -0.003 0.000 1.045 228 V CB 0.816 32.638 31.823 -0.003 0.000 0.974 228 V HN 0.090 nan 8.190 nan 0.000 0.480 229 R N 3.655 124.144 120.500 -0.017 0.000 2.393 229 R HA 0.737 5.076 4.340 -0.001 0.000 0.315 229 R C -0.649 175.633 176.300 -0.030 0.000 0.952 229 R CA -0.268 55.814 56.100 -0.029 0.000 0.842 229 R CB 1.580 31.860 30.300 -0.034 0.000 1.163 229 R HN 0.815 nan 8.270 nan 0.000 0.450 230 A N 3.859 126.654 122.820 -0.042 0.000 2.469 230 A HA 0.551 4.870 4.320 -0.001 0.000 0.299 230 A C -1.843 175.727 177.584 -0.023 0.000 1.098 230 A CA -0.738 51.272 52.037 -0.044 0.000 0.737 230 A CB 1.667 20.614 19.000 -0.088 0.000 1.312 230 A HN 0.562 nan 8.150 nan 0.000 0.414 231 L N 1.376 122.604 121.223 0.008 0.000 2.272 231 L HA 0.729 5.068 4.340 -0.001 0.000 0.289 231 L C 0.224 177.129 176.870 0.058 0.000 1.032 231 L CA -0.098 54.783 54.840 0.069 0.000 0.810 231 L CB 1.153 43.286 42.059 0.123 0.000 1.205 231 L HN 0.874 nan 8.230 nan 0.000 0.422 232 A N 5.766 128.648 122.820 0.102 0.000 2.256 232 A HA 0.674 4.993 4.320 -0.001 0.000 0.317 232 A C -0.923 176.842 177.584 0.300 0.000 1.318 232 A CA -0.516 51.611 52.037 0.151 0.000 0.894 232 A CB 0.445 19.522 19.000 0.130 0.000 1.165 232 A HN 0.482 nan 8.150 nan 0.000 0.525 233 V N 2.750 122.813 119.914 0.248 0.000 2.427 233 V HA 0.261 4.380 4.120 -0.001 0.000 0.286 233 V C 0.498 176.667 176.094 0.125 0.000 1.034 233 V CA -0.673 61.748 62.300 0.202 0.000 0.893 233 V CB 1.420 33.319 31.823 0.127 0.000 0.982 233 V HN 0.969 nan 8.190 nan 0.000 0.452 234 E N 4.558 124.798 120.200 0.068 0.000 2.299 234 E HA 0.157 4.507 4.350 -0.001 0.000 0.272 234 E C -0.086 176.407 176.600 -0.179 0.000 1.043 234 E CA -0.526 55.745 56.400 -0.215 0.000 0.895 234 E CB 0.489 30.149 29.700 -0.068 0.000 1.011 234 E HN 0.506 nan 8.360 nan 0.000 0.432 235 R N 4.332 124.658 120.500 -0.291 0.000 2.421 235 R HA 0.029 4.368 4.340 -0.001 0.000 0.305 235 R C 0.622 176.826 176.300 -0.160 0.000 1.039 235 R CA 0.070 55.983 56.100 -0.312 0.000 1.003 235 R CB 0.115 30.249 30.300 -0.278 0.000 0.959 235 R HN 0.605 nan 8.270 nan 0.000 0.427 236 F N 0.175 120.122 119.950 -0.004 0.000 2.789 236 F HA 0.108 4.634 4.527 -0.001 0.000 0.300 236 F C 0.866 176.779 175.800 0.188 0.000 1.132 236 F CA -0.510 57.547 58.000 0.095 0.000 1.404 236 F CB 0.111 39.201 39.000 0.151 0.000 1.114 236 F HN 0.366 nan 8.300 nan 0.000 0.584 237 D N 0.215 120.660 120.400 0.074 0.000 2.434 237 D HA 0.103 4.743 4.640 -0.001 0.000 0.232 237 D C 0.128 176.440 176.300 0.019 0.000 1.166 237 D CA -0.033 54.063 54.000 0.159 0.000 0.830 237 D CB -0.110 40.710 40.800 0.034 0.000 0.960 237 D HN 0.118 nan 8.370 nan 0.000 0.497 238 R N 0.480 120.967 120.500 -0.023 0.000 2.725 238 R HA 0.619 4.958 4.340 -0.001 0.000 0.277 238 R C -0.727 175.508 176.300 -0.108 0.000 0.987 238 R CA -0.621 55.418 56.100 -0.103 0.000 0.901 238 R CB 2.402 32.609 30.300 -0.155 0.000 1.207 238 R HN 0.094 nan 8.270 nan 0.000 0.463 239 R N 1.548 121.939 120.500 -0.182 0.000 2.579 239 R HA 0.170 4.509 4.340 -0.001 0.000 0.260 239 R C -1.231 174.930 176.300 -0.231 0.000 1.103 239 R CA -0.629 55.380 56.100 -0.150 0.000 0.942 239 R CB 1.113 31.387 30.300 -0.043 0.000 1.251 239 R HN 0.597 nan 8.270 nan 0.000 0.450 240 W N 5.198 126.504 121.300 0.011 0.000 2.443 240 W HA -0.076 4.583 4.660 -0.001 0.000 0.335 240 W C 1.332 177.858 176.519 0.011 0.000 1.382 240 W CA 0.154 57.505 57.345 0.010 0.000 1.305 240 W CB 0.207 29.672 29.460 0.009 0.000 1.283 240 W HN 0.519 nan 8.180 nan 0.000 0.567 241 N N 2.345 121.186 118.700 0.235 0.000 2.207 241 N HA -0.002 4.737 4.740 -0.001 0.000 0.223 241 N C 1.065 176.673 175.510 0.164 0.000 1.339 241 N CA 0.519 53.667 53.050 0.165 0.000 0.889 241 N CB -0.147 38.419 38.487 0.132 0.000 1.128 241 N HN 0.477 nan 8.380 nan 0.000 0.456 242 A N 0.529 123.414 122.820 0.109 0.000 1.869 242 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 242 A C 1.472 179.100 177.584 0.073 0.000 1.203 242 A CA 2.054 54.139 52.037 0.080 0.000 0.638 242 A CB -1.190 17.845 19.000 0.058 0.000 0.831 242 A HN 0.866 nan 8.150 nan 0.000 0.450 243 E N -0.034 120.210 120.200 0.073 0.000 2.335 243 E HA 0.135 4.485 4.350 -0.001 0.000 0.191 243 E C -0.123 176.504 176.600 0.046 0.000 1.150 243 E CA -0.196 56.233 56.400 0.049 0.000 1.001 243 E CB -0.372 29.356 29.700 0.048 0.000 1.127 243 E HN 0.438 nan 8.360 nan 0.000 0.462 244 R N 0.709 121.254 120.500 0.074 0.000 2.968 244 R HA -0.226 4.114 4.340 -0.001 0.000 0.225 244 R C 0.991 177.320 176.300 0.048 0.000 0.838 244 R CA 1.106 57.232 56.100 0.043 0.000 0.569 244 R CB -1.854 28.302 30.300 -0.241 0.000 1.082 244 R HN 0.499 nan 8.270 nan 0.000 0.496 245 T N -5.293 109.389 114.554 0.213 0.000 2.990 245 T HA 0.247 4.596 4.350 -0.001 0.000 0.249 245 T C 0.639 175.547 174.700 0.346 0.000 1.039 245 T CA -0.018 62.209 62.100 0.213 0.000 1.036 245 T CB 0.765 69.701 68.868 0.113 0.000 0.994 245 T HN -0.002 nan 8.240 nan 0.000 0.489 246 V N 2.209 122.345 119.914 0.369 0.000 2.588 246 V HA 0.527 4.646 4.120 -0.001 0.000 0.304 246 V C -0.868 175.189 176.094 -0.061 0.000 1.042 246 V CA -1.181 61.227 62.300 0.179 0.000 0.877 246 V CB 1.940 33.807 31.823 0.072 0.000 0.996 246 V HN 0.311 nan 8.190 nan 0.000 0.425 247 L N 5.981 126.909 121.223 -0.492 0.000 2.433 247 L HA 0.357 4.696 4.340 -0.001 0.000 0.284 247 L C -0.199 176.459 176.870 -0.353 0.000 1.120 247 L CA 0.623 55.000 54.840 -0.771 0.000 0.879 247 L CB -0.184 41.341 42.059 -0.890 0.000 1.232 247 L HN 0.479 nan 8.230 nan 0.000 0.454 248 L N 5.473 126.535 121.223 -0.268 0.000 2.371 248 L HA 0.409 4.748 4.340 -0.001 0.000 0.272 248 L C 0.604 177.396 176.870 -0.130 0.000 1.124 248 L CA -0.491 54.267 54.840 -0.137 0.000 0.816 248 L CB 0.547 42.564 42.059 -0.070 0.000 1.129 248 L HN 0.507 nan 8.230 nan 0.000 0.448 249 R N 3.312 123.767 120.500 -0.075 0.000 2.349 249 R HA 0.526 4.865 4.340 -0.001 0.000 0.299 249 R C -1.020 175.286 176.300 0.011 0.000 1.027 249 R CA -0.668 55.408 56.100 -0.039 0.000 0.958 249 R CB 0.997 31.281 30.300 -0.027 0.000 1.047 249 R HN 0.475 nan 8.270 nan 0.000 0.468 250 L N 4.654 125.906 121.223 0.048 0.000 2.264 250 L HA 0.378 4.717 4.340 -0.001 0.000 0.289 250 L C -2.139 174.841 176.870 0.184 0.000 1.044 250 L CA -2.506 52.395 54.840 0.102 0.000 0.807 250 L CB 1.230 43.336 42.059 0.078 0.000 1.192 250 L HN 0.252 nan 8.230 nan 0.000 0.425 251 P HA 0.007 nan 4.420 nan 0.000 0.264 251 P C -0.952 176.516 177.300 0.280 0.000 1.183 251 P CA 0.238 63.459 63.100 0.202 0.000 0.763 251 P CB 0.501 32.320 31.700 0.197 0.000 0.807 252 Q N 1.783 121.706 119.800 0.204 0.000 2.503 252 Q HA 0.335 4.675 4.340 -0.001 0.000 0.268 252 Q C -1.752 174.304 176.000 0.094 0.000 0.982 252 Q CA -0.670 55.230 55.803 0.161 0.000 0.907 252 Q CB 1.876 30.701 28.738 0.145 0.000 1.467 252 Q HN 0.575 nan 8.270 nan 0.000 0.394 253 E N 1.013 121.247 120.200 0.058 0.000 2.413 253 E HA 0.486 4.835 4.350 -0.001 0.000 0.277 253 E C -1.477 175.127 176.600 0.007 0.000 0.958 253 E CA -0.883 55.540 56.400 0.037 0.000 0.779 253 E CB 1.604 31.373 29.700 0.116 0.000 1.278 253 E HN 0.596 nan 8.360 nan 0.000 0.456 254 D N 0.967 121.364 120.400 -0.004 0.000 2.387 254 D HA 0.108 4.748 4.640 -0.001 0.000 0.251 254 D C 1.001 177.300 176.300 -0.002 0.000 1.141 254 D CA -0.676 53.350 54.000 0.044 0.000 0.987 254 D CB 0.584 41.433 40.800 0.082 0.000 1.116 254 D HN 0.349 nan 8.370 nan 0.000 0.491 255 M N 0.208 119.844 119.600 0.061 0.000 2.374 255 M HA -0.060 4.419 4.480 -0.001 0.000 0.264 255 M C 1.748 178.090 176.300 0.069 0.000 1.067 255 M CA 0.505 55.807 55.300 0.003 0.000 1.103 255 M CB -1.093 31.629 32.600 0.204 0.000 1.402 255 M HN 0.590 nan 8.290 nan 0.000 0.444 256 C N 0.360 119.709 119.300 0.081 0.000 2.453 256 C HA -0.160 4.299 4.460 -0.001 0.000 0.277 256 C C 2.765 177.770 174.990 0.024 0.000 1.262 256 C CA 0.760 59.822 59.018 0.073 0.000 1.718 256 C CB -0.946 26.812 27.740 0.031 0.000 2.031 256 C HN 0.577 nan 8.230 nan 0.000 0.480 257 Q N -0.238 119.547 119.800 -0.024 0.000 2.096 257 Q HA -0.188 4.151 4.340 -0.001 0.000 0.204 257 Q C 2.168 178.131 176.000 -0.062 0.000 0.982 257 Q CA 1.989 57.794 55.803 0.003 0.000 0.850 257 Q CB -0.449 28.310 28.738 0.035 0.000 0.901 257 Q HN 0.605 nan 8.270 nan 0.000 0.422 258 T N 0.021 114.426 114.554 -0.249 0.000 2.881 258 T HA -0.087 4.262 4.350 -0.001 0.000 0.270 258 T C 0.651 175.003 174.700 -0.580 0.000 1.068 258 T CA 0.964 62.740 62.100 -0.539 0.000 1.131 258 T CB -0.055 68.201 68.868 -1.020 0.000 0.871 258 T HN 0.152 nan 8.240 nan 0.000 0.479 259 F N -0.011 119.828 119.950 -0.184 0.000 2.678 259 F HA 0.414 4.941 4.527 -0.001 0.000 0.305 259 F C 1.750 177.506 175.800 -0.072 0.000 1.090 259 F CA -0.468 57.438 58.000 -0.156 0.000 1.272 259 F CB -0.015 38.885 39.000 -0.165 0.000 1.060 259 F HN 0.193 nan 8.300 nan 0.000 0.576 260 G N 1.179 110.023 108.800 0.074 0.000 2.147 260 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.244 260 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.244 260 G C -0.012 174.939 174.900 0.085 0.000 1.005 260 G CA 0.041 45.186 45.100 0.074 0.000 0.713 260 G HN 0.287 nan 8.290 nan 0.000 0.515 261 L N 0.106 121.380 121.223 0.085 0.000 2.334 261 L HA 0.554 4.893 4.340 -0.001 0.000 0.272 261 L C -1.828 175.074 176.870 0.053 0.000 1.020 261 L CA -2.667 52.215 54.840 0.071 0.000 0.812 261 L CB 1.612 43.713 42.059 0.069 0.000 1.264 261 L HN -0.149 nan 8.230 nan 0.000 0.439 262 P HA 0.031 nan 4.420 nan 0.000 0.271 262 P C 0.420 177.723 177.300 0.004 0.000 1.233 262 P CA -0.084 63.039 63.100 0.039 0.000 0.789 262 P CB 0.705 32.441 31.700 0.059 0.000 0.951 263 S N 0.940 116.627 115.700 -0.022 0.000 2.359 263 S HA -0.160 4.309 4.470 -0.001 0.000 0.224 263 S C 1.709 176.273 174.600 -0.061 0.000 1.035 263 S CA 2.007 60.175 58.200 -0.053 0.000 1.018 263 S CB -0.960 62.201 63.200 -0.064 0.000 0.876 263 S HN 0.662 nan 8.310 nan 0.000 0.448 264 S N 0.328 116.015 115.700 -0.022 0.000 2.803 264 S HA 0.094 4.564 4.470 -0.001 0.000 0.226 264 S C 0.907 175.517 174.600 0.017 0.000 0.962 264 S CA 0.314 58.512 58.200 -0.003 0.000 0.968 264 S CB -0.006 63.205 63.200 0.018 0.000 0.786 264 S HN 0.298 nan 8.310 nan 0.000 0.527 265 V N 0.692 120.610 119.914 0.007 0.000 3.604 265 V HA 0.089 4.208 4.120 -0.001 0.000 0.277 265 V C 1.907 178.008 176.094 0.011 0.000 1.399 265 V CA 0.309 62.624 62.300 0.026 0.000 1.034 265 V CB -0.122 31.714 31.823 0.021 0.000 0.824 265 V HN 0.519 nan 8.190 nan 0.000 0.439 266 K N 0.318 120.675 120.400 -0.072 0.000 2.192 266 K HA -0.264 4.056 4.320 -0.001 0.000 0.214 266 K C 0.295 176.806 176.600 -0.148 0.000 1.046 266 K CA 1.934 58.114 56.287 -0.177 0.000 0.937 266 K CB -0.830 31.399 32.500 -0.452 0.000 0.734 266 K HN 0.445 nan 8.250 nan 0.000 0.473 267 Y N 1.754 122.045 120.300 -0.015 0.000 2.359 267 Y HA 0.010 4.560 4.550 -0.001 0.000 0.330 267 Y C 1.746 177.668 175.900 0.037 0.000 1.143 267 Y CA -0.500 57.619 58.100 0.032 0.000 1.318 267 Y CB 1.013 39.476 38.460 0.005 0.000 1.234 267 Y HN 0.102 nan 8.280 nan 0.000 0.522 268 E N 1.199 121.535 120.200 0.227 0.000 2.204 268 E HA -0.250 4.099 4.350 -0.001 0.000 0.195 268 E C 2.186 178.844 176.600 0.097 0.000 0.990 268 E CA 1.268 57.744 56.400 0.126 0.000 0.821 268 E CB 0.221 29.988 29.700 0.111 0.000 0.750 268 E HN 0.784 nan 8.360 nan 0.000 0.477 269 S N 0.945 116.714 115.700 0.115 0.000 2.381 269 S HA -0.187 4.283 4.470 -0.001 0.000 0.230 269 S C 1.068 175.700 174.600 0.054 0.000 1.052 269 S CA 1.944 60.182 58.200 0.063 0.000 1.068 269 S CB -0.269 62.946 63.200 0.024 0.000 0.918 269 S HN 0.359 nan 8.310 nan 0.000 0.448 270 D N 0.802 121.252 120.400 0.083 0.000 2.395 270 D HA 0.236 4.875 4.640 -0.001 0.000 0.226 270 D C 0.456 176.780 176.300 0.041 0.000 1.146 270 D CA 0.163 54.198 54.000 0.058 0.000 0.830 270 D CB -0.122 40.725 40.800 0.079 0.000 0.958 270 D HN 0.400 nan 8.370 nan 0.000 0.501 271 G N 0.233 109.052 108.800 0.032 0.000 2.322 271 G HA2 0.475 4.435 3.960 -0.001 0.000 0.309 271 G HA3 0.475 4.435 3.960 -0.001 0.000 0.309 271 G C 0.602 175.514 174.900 0.020 0.000 1.121 271 G CA -0.483 44.641 45.100 0.040 0.000 0.886 271 G HN 0.090 nan 8.290 nan 0.000 0.447 272 G N 1.891 110.711 108.800 0.033 0.000 2.621 272 G HA2 0.522 4.481 3.960 -0.001 0.000 0.271 272 G HA3 0.522 4.481 3.960 -0.001 0.000 0.271 272 G C -2.385 172.496 174.900 -0.031 0.000 1.236 272 G CA -1.011 44.091 45.100 0.003 0.000 0.958 272 G HN 0.512 nan 8.290 nan 0.000 0.512 273 P HA 0.222 nan 4.420 nan 0.000 0.265 273 P C 0.449 177.726 177.300 -0.038 0.000 1.193 273 P CA 0.230 63.224 63.100 -0.176 0.000 0.765 273 P CB 1.106 32.620 31.700 -0.309 0.000 0.823 274 G N 1.577 110.356 108.800 -0.035 0.000 2.990 274 G HA2 0.305 4.265 3.960 -0.001 0.000 0.208 274 G HA3 0.305 4.265 3.960 -0.001 0.000 0.208 274 G C 0.956 175.894 174.900 0.063 0.000 1.334 274 G CA -0.784 44.341 45.100 0.043 0.000 1.024 274 G HN 0.367 nan 8.290 nan 0.000 0.574 275 I N 0.748 121.389 120.570 0.118 0.000 2.264 275 I HA -0.199 3.970 4.170 -0.001 0.000 0.248 275 I C 3.059 179.237 176.117 0.102 0.000 1.111 275 I CA 1.564 62.984 61.300 0.201 0.000 1.382 275 I CB -0.141 37.974 38.000 0.191 0.000 1.060 275 I HN 0.440 nan 8.210 nan 0.000 0.418 276 A N 0.561 123.410 122.820 0.048 0.000 1.874 276 A HA -0.176 4.143 4.320 -0.001 0.000 0.214 276 A C 2.426 180.014 177.584 0.007 0.000 1.189 276 A CA 1.291 53.347 52.037 0.032 0.000 0.615 276 A CB -0.555 18.459 19.000 0.022 0.000 0.830 276 A HN 0.269 nan 8.150 nan 0.000 0.443 277 R N -0.214 120.259 120.500 -0.044 0.000 2.080 277 R HA -0.114 4.225 4.340 -0.001 0.000 0.236 277 R C 1.952 178.247 176.300 -0.008 0.000 1.137 277 R CA 1.980 58.020 56.100 -0.101 0.000 0.943 277 R CB -0.442 29.674 30.300 -0.306 0.000 0.846 277 R HN 0.557 nan 8.270 nan 0.000 0.431 278 I N 0.232 120.771 120.570 -0.052 0.000 2.226 278 I HA -0.294 3.875 4.170 -0.001 0.000 0.245 278 I C 2.297 178.352 176.117 -0.103 0.000 1.100 278 I CA 1.008 62.265 61.300 -0.071 0.000 1.374 278 I CB -0.167 37.582 38.000 -0.418 0.000 1.057 278 I HN 0.278 nan 8.210 nan 0.000 0.413 279 M N 0.129 119.659 119.600 -0.116 0.000 2.254 279 M HA -0.074 4.406 4.480 -0.001 0.000 0.265 279 M C 2.548 178.875 176.300 0.044 0.000 1.066 279 M CA 1.428 56.690 55.300 -0.063 0.000 1.123 279 M CB -1.022 31.592 32.600 0.023 0.000 1.388 279 M HN 0.285 nan 8.290 nan 0.000 0.425 280 A N -0.272 122.603 122.820 0.091 0.000 1.930 280 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 280 A C 2.008 179.707 177.584 0.191 0.000 1.175 280 A CA 1.061 53.173 52.037 0.125 0.000 0.627 280 A CB -0.937 18.133 19.000 0.116 0.000 0.815 280 A HN 0.426 nan 8.150 nan 0.000 0.443 281 F N 0.775 120.783 119.950 0.096 0.000 2.134 281 F HA -0.097 4.429 4.527 -0.001 0.000 0.299 281 F C 1.743 177.644 175.800 0.168 0.000 1.097 281 F CA 1.450 59.537 58.000 0.145 0.000 1.264 281 F CB -0.321 38.785 39.000 0.177 0.000 1.001 281 F HN 0.127 nan 8.300 nan 0.000 0.479 282 L N -0.460 120.743 121.223 -0.033 0.000 2.275 282 L HA -0.208 4.131 4.340 -0.001 0.000 0.215 282 L C 2.385 179.187 176.870 -0.115 0.000 1.119 282 L CA 0.344 55.100 54.840 -0.141 0.000 0.790 282 L CB -0.635 41.374 42.059 -0.083 0.000 0.919 282 L HN 0.205 nan 8.230 nan 0.000 0.443 283 M N 0.108 119.682 119.600 -0.042 0.000 2.202 283 M HA -0.109 4.370 4.480 -0.001 0.000 0.262 283 M C 2.080 178.328 176.300 -0.086 0.000 1.063 283 M CA 1.502 56.785 55.300 -0.027 0.000 1.097 283 M CB -1.409 31.205 32.600 0.024 0.000 1.382 283 M HN 0.229 nan 8.290 nan 0.000 0.413 284 G N -1.087 107.642 108.800 -0.118 0.000 2.848 284 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.208 284 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.208 284 G C 0.782 175.328 174.900 -0.590 0.000 1.152 284 G CA 0.449 45.429 45.100 -0.199 0.000 0.789 284 G HN 0.503 nan 8.290 nan 0.000 0.531 285 S N 0.021 115.362 115.700 -0.599 0.000 2.593 285 S HA 0.232 4.701 4.470 -0.001 0.000 0.269 285 S C 1.994 176.306 174.600 -0.479 0.000 1.334 285 S CA 0.458 58.195 58.200 -0.771 0.000 1.015 285 S CB 1.131 64.099 63.200 -0.388 0.000 0.912 285 S HN 0.392 nan 8.310 nan 0.000 0.541 286 S N 1.769 117.213 115.700 -0.426 0.000 2.555 286 S HA 0.108 4.578 4.470 -0.001 0.000 0.230 286 S C 0.236 174.746 174.600 -0.150 0.000 0.978 286 S CA 0.324 58.380 58.200 -0.240 0.000 0.934 286 S CB -0.189 62.895 63.200 -0.194 0.000 0.766 286 S HN 0.723 nan 8.310 nan 0.000 0.533 287 E N 0.883 120.999 120.200 -0.139 0.000 3.659 287 E HA 0.494 4.843 4.350 -0.001 0.000 0.217 287 E C 0.932 177.498 176.600 -0.057 0.000 1.141 287 E CA 0.143 56.499 56.400 -0.074 0.000 1.340 287 E CB 0.552 30.228 29.700 -0.040 0.000 1.295 287 E HN 0.436 nan 8.360 nan 0.000 0.434 288 A N 0.656 123.431 122.820 -0.076 0.000 1.917 288 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 288 A C 1.995 179.603 177.584 0.040 0.000 1.182 288 A CA 1.327 53.337 52.037 -0.046 0.000 0.633 288 A CB -0.256 18.712 19.000 -0.053 0.000 0.819 288 A HN 0.364 nan 8.150 nan 0.000 0.448 289 L N -1.306 119.948 121.223 0.052 0.000 2.102 289 L HA -0.052 4.288 4.340 -0.001 0.000 0.202 289 L C 2.520 179.496 176.870 0.177 0.000 1.076 289 L CA 1.442 56.354 54.840 0.119 0.000 0.761 289 L CB -0.517 41.585 42.059 0.071 0.000 0.921 289 L HN 0.393 nan 8.230 nan 0.000 0.444 290 K N 0.519 120.981 120.400 0.103 0.000 2.059 290 K HA -0.261 4.059 4.320 -0.001 0.000 0.212 290 K C 1.658 178.371 176.600 0.189 0.000 1.050 290 K CA 2.242 58.599 56.287 0.116 0.000 0.927 290 K CB -0.044 32.483 32.500 0.044 0.000 0.714 290 K HN 0.206 nan 8.250 nan 0.000 0.447 291 D N -0.246 120.231 120.400 0.128 0.000 2.117 291 D HA -0.078 4.562 4.640 -0.001 0.000 0.198 291 D C 2.080 178.495 176.300 0.193 0.000 0.982 291 D CA 1.005 55.079 54.000 0.123 0.000 0.828 291 D CB 0.039 40.859 40.800 0.033 0.000 0.967 291 D HN 0.250 nan 8.370 nan 0.000 0.464 292 R N -0.714 119.896 120.500 0.183 0.000 2.073 292 R HA -0.096 4.243 4.340 -0.001 0.000 0.229 292 R C 2.220 178.591 176.300 0.117 0.000 1.120 292 R CA 0.597 56.794 56.100 0.161 0.000 0.967 292 R CB -0.424 29.998 30.300 0.205 0.000 0.862 292 R HN 0.259 nan 8.270 nan 0.000 0.436 293 Y N 2.480 122.896 120.300 0.194 0.000 2.070 293 Y HA -0.290 4.260 4.550 -0.001 0.000 0.280 293 Y C 1.790 177.774 175.900 0.140 0.000 1.148 293 Y CA 1.995 60.234 58.100 0.231 0.000 1.125 293 Y CB -0.197 38.429 38.460 0.278 0.000 0.975 293 Y HN 0.010 nan 8.280 nan 0.000 0.492 294 D N -0.428 120.197 120.400 0.376 0.000 2.144 294 D HA -0.218 4.421 4.640 -0.001 0.000 0.199 294 D C 1.958 178.483 176.300 0.376 0.000 0.984 294 D CA 1.478 55.695 54.000 0.362 0.000 0.834 294 D CB -0.791 40.263 40.800 0.424 0.000 0.955 294 D HN 0.450 nan 8.370 nan 0.000 0.465 295 F N 0.843 120.922 119.950 0.214 0.000 2.186 295 F HA -0.144 4.382 4.527 -0.001 0.000 0.299 295 F C 2.127 177.935 175.800 0.012 0.000 1.090 295 F CA 0.994 59.109 58.000 0.191 0.000 1.307 295 F CB -0.008 39.037 39.000 0.076 0.000 1.019 295 F HN -0.204 nan 8.300 nan 0.000 0.489 296 M N 0.492 120.000 119.600 -0.154 0.000 2.077 296 M HA -0.188 4.291 4.480 -0.001 0.000 0.261 296 M C 2.277 178.417 176.300 -0.267 0.000 1.070 296 M CA 1.615 56.706 55.300 -0.348 0.000 1.125 296 M CB -1.443 30.712 32.600 -0.743 0.000 1.339 296 M HN 0.135 nan 8.290 nan 0.000 0.409 297 K N -0.234 120.010 120.400 -0.260 0.000 2.127 297 K HA -0.251 4.069 4.320 -0.001 0.000 0.212 297 K C 1.820 178.454 176.600 0.058 0.000 1.050 297 K CA 1.923 58.151 56.287 -0.098 0.000 0.929 297 K CB -0.359 32.075 32.500 -0.110 0.000 0.715 297 K HN 0.192 nan 8.250 nan 0.000 0.457 298 F N 1.167 120.979 119.950 -0.231 0.000 2.615 298 F HA -0.034 4.492 4.527 -0.001 0.000 0.297 298 F C 1.966 177.636 175.800 -0.215 0.000 1.124 298 F CA 0.564 58.374 58.000 -0.316 0.000 1.451 298 F CB 0.190 38.660 39.000 -0.884 0.000 1.103 298 F HN 0.087 nan 8.300 nan 0.000 0.569 299 Q N 0.045 119.707 119.800 -0.231 0.000 2.079 299 Q HA -0.101 4.239 4.340 -0.001 0.000 0.200 299 Q C 2.563 178.534 176.000 -0.048 0.000 0.974 299 Q CA 1.588 57.298 55.803 -0.154 0.000 0.840 299 Q CB -1.150 27.536 28.738 -0.086 0.000 0.898 299 Q HN 0.365 nan 8.270 nan 0.000 0.430 300 V N 1.098 120.886 119.914 -0.210 0.000 2.295 300 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 300 V C 2.094 178.051 176.094 -0.229 0.000 1.049 300 V CA 1.789 63.872 62.300 -0.363 0.000 1.024 300 V CB -0.866 30.703 31.823 -0.423 0.000 0.648 300 V HN 0.160 nan 8.190 nan 0.000 0.447 301 F N 1.059 120.731 119.950 -0.464 0.000 2.063 301 F HA -0.310 4.216 4.527 -0.001 0.000 0.298 301 F C 2.579 178.080 175.800 -0.499 0.000 1.109 301 F CA 2.360 60.020 58.000 -0.566 0.000 1.212 301 F CB -0.407 38.326 39.000 -0.445 0.000 0.973 301 F HN 0.150 nan 8.300 nan 0.000 0.480 302 Q N -1.354 118.080 119.800 -0.610 0.000 2.119 302 Q HA -0.242 4.097 4.340 -0.001 0.000 0.201 302 Q C 2.046 177.836 176.000 -0.349 0.000 0.972 302 Q CA 1.736 57.189 55.803 -0.583 0.000 0.847 302 Q CB -0.694 27.784 28.738 -0.434 0.000 0.903 302 Q HN 0.716 nan 8.270 nan 0.000 0.433 303 W N 1.451 122.566 121.300 -0.310 0.000 2.333 303 W HA -0.218 4.441 4.660 -0.000 0.000 0.316 303 W C 1.497 177.882 176.519 -0.223 0.000 1.215 303 W CA 1.357 58.598 57.345 -0.174 0.000 1.278 303 W CB -0.532 28.965 29.460 0.062 0.000 1.154 303 W HN 0.019 nan 8.180 nan 0.000 0.486 304 L N 0.961 121.847 121.223 -0.561 0.000 2.013 304 L HA -0.241 4.098 4.340 -0.001 0.000 0.212 304 L C 2.458 179.041 176.870 -0.480 0.000 1.073 304 L CA 2.161 56.569 54.840 -0.719 0.000 0.753 304 L CB -1.044 40.624 42.059 -0.650 0.000 0.890 304 L HN 0.268 nan 8.230 nan 0.000 0.432 305 I N -3.247 116.931 120.570 -0.654 0.000 3.812 305 I HA 0.318 4.487 4.170 -0.001 0.000 0.320 305 I C 1.255 176.777 176.117 -0.991 0.000 1.276 305 I CA 0.462 61.415 61.300 -0.579 0.000 1.164 305 I CB -0.369 37.215 38.000 -0.694 0.000 1.009 305 I HN 0.223 nan 8.210 nan 0.000 0.431 306 G N 1.722 109.903 108.800 -1.032 0.000 2.198 306 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.260 306 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.260 306 G C 0.440 174.898 174.900 -0.737 0.000 1.025 306 G CA 0.084 44.424 45.100 -1.267 0.000 0.769 306 G HN 0.993 nan 8.290 nan 0.000 0.507 307 A N 0.667 123.170 122.820 -0.528 0.000 2.489 307 A HA 0.597 4.917 4.320 -0.001 0.000 0.289 307 A C 1.545 179.009 177.584 -0.200 0.000 1.216 307 A CA 1.293 53.136 52.037 -0.324 0.000 0.883 307 A CB -0.087 18.729 19.000 -0.307 0.000 1.110 307 A HN 1.454 nan 8.150 nan 0.000 0.523 308 T N -1.426 113.041 114.554 -0.145 0.000 3.086 308 T HA 0.142 4.492 4.350 -0.001 0.000 0.250 308 T C 0.274 174.999 174.700 0.043 0.000 1.074 308 T CA 0.841 62.906 62.100 -0.057 0.000 0.988 308 T CB -0.005 68.823 68.868 -0.065 0.000 0.988 308 T HN 0.449 nan 8.240 nan 0.000 0.530 309 D N 0.929 121.350 120.400 0.035 0.000 2.538 309 D HA 0.303 4.943 4.640 -0.001 0.000 0.231 309 D C 1.075 177.345 176.300 -0.049 0.000 1.229 309 D CA -0.252 53.820 54.000 0.121 0.000 0.828 309 D CB -0.050 40.806 40.800 0.093 0.000 1.035 309 D HN 0.453 nan 8.370 nan 0.000 0.495 310 G N 0.913 109.713 108.800 -0.000 0.000 3.316 310 G HA2 0.090 4.050 3.960 -0.001 0.000 0.255 310 G HA3 0.090 4.050 3.960 -0.001 0.000 0.255 310 G C 0.230 175.225 174.900 0.158 0.000 0.880 310 G CA -0.361 44.743 45.100 0.006 0.000 1.956 310 G HN 0.363 nan 8.290 nan 0.000 0.634 311 H N -1.306 117.827 119.070 0.105 0.000 2.639 311 H HA 0.568 5.123 4.556 -0.001 0.000 0.373 311 H C 1.564 177.003 175.328 0.185 0.000 1.372 311 H CA -0.248 55.826 56.048 0.044 0.000 1.448 311 H CB 0.803 30.337 29.762 -0.379 0.000 1.544 311 H HN 0.049 nan 8.280 nan 0.000 0.615 312 A N 0.693 123.725 122.820 0.353 0.000 1.972 312 A HA -0.194 4.126 4.320 -0.001 0.000 0.219 312 A C 2.143 179.939 177.584 0.353 0.000 1.169 312 A CA 1.757 54.016 52.037 0.371 0.000 0.635 312 A CB -0.839 18.294 19.000 0.222 0.000 0.810 312 A HN 0.766 nan 8.150 nan 0.000 0.446 313 K N 0.177 120.768 120.400 0.319 0.000 2.280 313 K HA -0.109 4.211 4.320 -0.001 0.000 0.202 313 K C 0.955 177.654 176.600 0.164 0.000 1.047 313 K CA 1.440 57.877 56.287 0.250 0.000 0.942 313 K CB -0.228 32.433 32.500 0.268 0.000 0.739 313 K HN 0.428 nan 8.250 nan 0.000 0.457 314 N N -0.571 118.088 118.700 -0.069 0.000 2.521 314 N HA 0.064 4.803 4.740 -0.001 0.000 0.188 314 N C -0.898 174.082 175.510 -0.883 0.000 1.146 314 N CA 0.478 53.184 53.050 -0.574 0.000 0.893 314 N CB 0.201 38.157 38.487 -0.886 0.000 0.975 314 N HN 0.041 nan 8.380 nan 0.000 0.451 315 F N -0.983 119.002 119.950 0.057 0.000 2.546 315 F HA 0.600 5.127 4.527 -0.001 0.000 0.320 315 F C 0.409 176.312 175.800 0.172 0.000 1.076 315 F CA -0.836 57.240 58.000 0.127 0.000 0.928 315 F CB 1.833 40.956 39.000 0.206 0.000 1.189 315 F HN -0.386 nan 8.300 nan 0.000 0.465 316 S N 0.473 116.361 115.700 0.313 0.000 2.579 316 S HA 0.797 5.267 4.470 -0.001 0.000 0.272 316 S C -1.337 173.272 174.600 0.015 0.000 1.141 316 S CA -0.869 57.416 58.200 0.141 0.000 0.843 316 S CB 2.327 65.595 63.200 0.113 0.000 1.122 316 S HN 0.591 nan 8.310 nan 0.000 0.468 317 V N -0.359 119.546 119.914 -0.014 0.000 2.709 317 V HA 0.746 4.866 4.120 -0.001 0.000 0.308 317 V C -1.152 174.933 176.094 -0.015 0.000 1.062 317 V CA -0.959 61.347 62.300 0.010 0.000 0.901 317 V CB 0.847 32.788 31.823 0.196 0.000 1.003 317 V HN 0.672 nan 8.190 nan 0.000 0.425 318 F N 3.718 123.731 119.950 0.107 0.000 2.529 318 F HA 0.497 5.024 4.527 -0.001 0.000 0.365 318 F C 0.547 176.430 175.800 0.137 0.000 1.102 318 F CA -0.363 57.700 58.000 0.105 0.000 1.271 318 F CB 0.347 39.388 39.000 0.068 0.000 1.120 318 F HN 0.367 nan 8.300 nan 0.000 0.579 319 I N 3.678 124.446 120.570 0.330 0.000 2.339 319 I HA 0.270 4.440 4.170 -0.001 0.000 0.290 319 I C -0.212 176.029 176.117 0.206 0.000 0.994 319 I CA -0.416 61.032 61.300 0.246 0.000 1.191 319 I CB 1.136 39.247 38.000 0.186 0.000 1.343 319 I HN 0.587 nan 8.210 nan 0.000 0.458 320 Q N 3.775 123.672 119.800 0.161 0.000 2.333 320 Q HA 0.702 5.042 4.340 -0.001 0.000 0.266 320 Q C -0.179 175.867 176.000 0.076 0.000 1.053 320 Q CA -1.137 54.726 55.803 0.099 0.000 0.890 320 Q CB 1.542 30.309 28.738 0.049 0.000 1.337 320 Q HN 0.747 nan 8.270 nan 0.000 0.474 321 A N 0.317 123.157 122.820 0.035 0.000 2.580 321 A HA 0.338 4.657 4.320 -0.001 0.000 0.244 321 A C 1.096 178.656 177.584 -0.039 0.000 1.045 321 A CA 1.170 53.195 52.037 -0.020 0.000 0.761 321 A CB -1.172 17.773 19.000 -0.092 0.000 0.962 321 A HN 1.000 nan 8.150 nan 0.000 0.512 322 G N 1.193 109.960 108.800 -0.056 0.000 2.195 322 G HA2 0.188 4.147 3.960 -0.001 0.000 0.224 322 G HA3 0.188 4.147 3.960 -0.001 0.000 0.224 322 G C 1.620 176.511 174.900 -0.015 0.000 0.990 322 G CA 0.807 45.871 45.100 -0.059 0.000 0.639 322 G HN 2.806 nan 8.290 nan 0.000 0.514 323 G N -0.942 107.876 108.800 0.031 0.000 2.143 323 G HA2 0.094 4.053 3.960 -0.001 0.000 0.249 323 G HA3 0.094 4.053 3.960 -0.001 0.000 0.249 323 G C 0.818 175.812 174.900 0.156 0.000 0.981 323 G CA 1.473 46.625 45.100 0.087 0.000 0.665 323 G HN 2.377 nan 8.290 nan 0.000 0.528 324 S N -0.346 115.409 115.700 0.091 0.000 2.634 324 S HA 0.837 5.306 4.470 -0.001 0.000 0.261 324 S C -0.170 174.522 174.600 0.153 0.000 1.271 324 S CA 0.314 58.543 58.200 0.049 0.000 0.985 324 S CB 1.462 64.606 63.200 -0.094 0.000 0.968 324 S HN 1.813 nan 8.310 nan 0.000 0.568 325 Y N -2.209 118.078 120.300 -0.022 0.000 2.641 325 Y HA 0.785 5.335 4.550 -0.001 0.000 0.333 325 Y C -0.821 175.062 175.900 -0.028 0.000 1.174 325 Y CA -1.409 56.696 58.100 0.009 0.000 1.057 325 Y CB 0.978 39.448 38.460 0.016 0.000 1.322 325 Y HN 1.111 nan 8.280 nan 0.000 0.457 326 R N 1.829 122.433 120.500 0.173 0.000 2.716 326 R HA 0.629 4.969 4.340 -0.001 0.000 0.271 326 R C -1.926 174.441 176.300 0.111 0.000 1.028 326 R CA -1.144 55.005 56.100 0.083 0.000 0.883 326 R CB 1.460 31.768 30.300 0.014 0.000 1.250 326 R HN 0.842 nan 8.270 nan 0.000 0.465 327 L N 2.447 123.679 121.223 0.015 0.000 2.525 327 L HA 0.068 4.407 4.340 -0.001 0.000 0.278 327 L C 0.913 177.622 176.870 -0.269 0.000 1.218 327 L CA 0.409 55.186 54.840 -0.105 0.000 0.878 327 L CB 0.707 42.673 42.059 -0.154 0.000 1.127 327 L HN 0.908 nan 8.230 nan 0.000 0.492 328 T N 1.462 115.686 114.554 -0.550 0.000 2.726 328 T HA 0.314 4.663 4.350 -0.001 0.000 0.294 328 T C -2.276 171.927 174.700 -0.829 0.000 1.013 328 T CA -1.541 59.968 62.100 -0.985 0.000 0.996 328 T CB 0.621 68.742 68.868 -1.245 0.000 1.016 328 T HN 0.307 nan 8.240 nan 0.000 0.529 329 P HA 0.191 nan 4.420 nan 0.000 0.269 329 P C -0.567 176.376 177.300 -0.595 0.000 1.217 329 P CA -0.222 62.430 63.100 -0.746 0.000 0.783 329 P CB 0.107 31.445 31.700 -0.603 0.000 0.898 330 F N 1.018 120.821 119.950 -0.244 0.000 2.382 330 F HA 0.439 4.966 4.527 -0.001 0.000 0.331 330 F C 0.743 176.527 175.800 -0.026 0.000 1.121 330 F CA 0.622 58.415 58.000 -0.345 0.000 1.183 330 F CB 0.210 38.741 39.000 -0.781 0.000 1.207 330 F HN 0.356 nan 8.300 nan 0.000 0.555 331 Y N -2.489 117.863 120.300 0.087 0.000 2.725 331 Y HA 0.478 5.028 4.550 -0.001 0.000 0.333 331 Y C -0.851 175.091 175.900 0.069 0.000 1.242 331 Y CA -2.294 55.890 58.100 0.141 0.000 1.059 331 Y CB 0.544 39.142 38.460 0.230 0.000 1.306 331 Y HN 0.424 nan 8.280 nan 0.000 0.454 332 D N 0.602 121.131 120.400 0.215 0.000 2.705 332 D HA -0.150 4.489 4.640 -0.001 0.000 0.240 332 D C -1.076 175.230 176.300 0.010 0.000 1.137 332 D CA 1.077 55.129 54.000 0.087 0.000 0.677 332 D CB -0.878 39.951 40.800 0.048 0.000 1.049 332 D HN 0.621 nan 8.370 nan 0.000 0.427 333 I N 0.661 121.284 120.570 0.088 0.000 2.312 333 I HA 0.425 4.594 4.170 -0.001 0.000 0.290 333 I C 0.599 176.764 176.117 0.081 0.000 1.008 333 I CA -0.523 60.841 61.300 0.106 0.000 1.226 333 I CB 1.062 39.200 38.000 0.229 0.000 1.371 333 I HN -0.073 nan 8.210 nan 0.000 0.468 334 I N 4.587 125.165 120.570 0.013 0.000 2.534 334 I HA 0.172 4.341 4.170 -0.001 0.000 0.288 334 I C -0.030 176.030 176.117 -0.096 0.000 1.077 334 I CA -0.402 60.894 61.300 -0.006 0.000 1.051 334 I CB 2.346 40.346 38.000 0.000 0.000 1.234 334 I HN 0.471 nan 8.210 nan 0.000 0.425 335 S N 3.608 119.239 115.700 -0.116 0.000 2.545 335 S HA 0.464 4.933 4.470 -0.001 0.000 0.275 335 S C 0.965 175.424 174.600 -0.236 0.000 1.299 335 S CA -0.111 57.929 58.200 -0.267 0.000 1.048 335 S CB 1.361 64.434 63.200 -0.212 0.000 0.938 335 S HN 0.726 nan 8.310 nan 0.000 0.496 336 A N 5.001 127.614 122.820 -0.345 0.000 2.251 336 A HA 0.222 4.542 4.320 -0.001 0.000 0.209 336 A C 1.221 178.746 177.584 -0.099 0.000 1.187 336 A CA 0.184 52.100 52.037 -0.203 0.000 0.823 336 A CB -0.534 18.361 19.000 -0.175 0.000 0.846 336 A HN 0.808 nan 8.150 nan 0.000 0.486 337 F N 0.670 120.555 119.950 -0.108 0.000 2.161 337 F HA -0.040 4.487 4.527 -0.001 0.000 0.300 337 F C -0.628 175.113 175.800 -0.100 0.000 1.089 337 F CA 1.015 58.947 58.000 -0.113 0.000 1.282 337 F CB -1.783 37.134 39.000 -0.138 0.000 1.010 337 F HN 0.198 nan 8.300 nan 0.000 0.485 338 P HA -0.075 nan 4.420 nan 0.000 0.239 338 P C 1.679 178.974 177.300 -0.008 0.000 1.184 338 P CA 0.926 64.035 63.100 0.014 0.000 0.760 338 P CB -0.135 31.557 31.700 -0.013 0.000 0.884 339 V N -4.546 115.363 119.914 -0.009 0.000 3.354 339 V HA 0.099 4.219 4.120 -0.001 0.000 0.258 339 V C 0.790 176.852 176.094 -0.054 0.000 1.159 339 V CA 0.357 62.636 62.300 -0.035 0.000 1.125 339 V CB -1.024 30.773 31.823 -0.044 0.000 0.774 339 V HN -0.126 nan 8.190 nan 0.000 0.464 340 L N 1.882 123.082 121.223 -0.039 0.000 2.456 340 L HA 0.570 4.910 4.340 -0.001 0.000 0.272 340 L C 1.499 178.311 176.870 -0.097 0.000 1.189 340 L CA 1.108 55.895 54.840 -0.088 0.000 0.846 340 L CB 0.162 42.208 42.059 -0.021 0.000 1.111 340 L HN 0.517 nan 8.230 nan 0.000 0.475 341 G N 2.035 110.719 108.800 -0.192 0.000 3.700 341 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.211 341 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.211 341 G C 0.898 175.769 174.900 -0.048 0.000 1.777 341 G CA 0.054 45.123 45.100 -0.052 0.000 1.460 341 G HN 0.861 nan 8.290 nan 0.000 0.615 342 G N 0.427 109.201 108.800 -0.043 0.000 2.598 342 G HA2 0.285 4.245 3.960 -0.001 0.000 0.215 342 G HA3 0.285 4.245 3.960 -0.001 0.000 0.215 342 G C 1.424 176.307 174.900 -0.029 0.000 1.131 342 G CA 2.577 47.663 45.100 -0.022 0.000 0.785 342 G HN 1.818 nan 8.290 nan 0.000 0.539 343 T N -4.463 110.056 114.554 -0.057 0.000 3.200 343 T HA 0.457 4.806 4.350 -0.001 0.000 0.284 343 T C 1.362 176.021 174.700 -0.068 0.000 1.009 343 T CA 0.726 62.796 62.100 -0.050 0.000 0.907 343 T CB 0.526 69.363 68.868 -0.051 0.000 1.120 343 T HN 1.190 nan 8.240 nan 0.000 0.534 344 G N 1.400 110.133 108.800 -0.111 0.000 2.134 344 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.209 344 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.209 344 G C -0.186 174.539 174.900 -0.291 0.000 0.993 344 G CA -0.204 44.850 45.100 -0.076 0.000 0.669 344 G HN 0.641 nan 8.290 nan 0.000 0.519 345 I N 1.841 122.118 120.570 -0.488 0.000 2.392 345 I HA 0.580 4.749 4.170 -0.001 0.000 0.295 345 I C 0.587 176.250 176.117 -0.756 0.000 0.985 345 I CA -0.910 60.150 61.300 -0.401 0.000 1.221 345 I CB 1.124 39.008 38.000 -0.193 0.000 1.366 345 I HN 0.102 nan 8.210 nan 0.000 0.467 346 H N 4.581 123.652 119.070 0.003 0.000 2.906 346 H HA 0.357 4.913 4.556 -0.001 0.000 0.337 346 H C 0.712 176.050 175.328 0.017 0.000 1.257 346 H CA -0.671 55.379 56.048 0.004 0.000 1.192 346 H CB 2.178 31.937 29.762 -0.005 0.000 1.912 346 H HN 0.558 nan 8.280 nan 0.000 0.573 347 I N 1.034 121.688 120.570 0.139 0.000 2.614 347 I HA -0.240 3.929 4.170 -0.001 0.000 0.258 347 I C 1.962 178.130 176.117 0.084 0.000 1.189 347 I CA 1.184 62.546 61.300 0.103 0.000 1.462 347 I CB -0.061 37.977 38.000 0.064 0.000 1.092 347 I HN 0.532 nan 8.210 nan 0.000 0.442 348 S N -0.244 115.509 115.700 0.088 0.000 2.465 348 S HA -0.184 4.286 4.470 -0.001 0.000 0.241 348 S C 1.366 175.997 174.600 0.052 0.000 1.000 348 S CA 1.349 59.590 58.200 0.067 0.000 0.964 348 S CB -0.425 62.816 63.200 0.068 0.000 0.763 348 S HN 0.521 nan 8.310 nan 0.000 0.512 349 D N 0.884 121.314 120.400 0.050 0.000 2.354 349 D HA 0.229 4.869 4.640 -0.001 0.000 0.209 349 D C 0.252 176.555 176.300 0.004 0.000 1.015 349 D CA 0.113 54.125 54.000 0.021 0.000 0.867 349 D CB 0.095 40.899 40.800 0.007 0.000 0.933 349 D HN 0.431 nan 8.370 nan 0.000 0.520 350 L N 1.612 122.843 121.223 0.013 0.000 2.313 350 L HA 0.236 4.575 4.340 -0.001 0.000 0.282 350 L C 0.318 177.186 176.870 -0.004 0.000 1.092 350 L CA 0.042 54.878 54.840 -0.006 0.000 0.831 350 L CB 0.654 42.710 42.059 -0.006 0.000 1.159 350 L HN -0.411 nan 8.230 nan 0.000 0.442 351 K N 4.313 124.702 120.400 -0.018 0.000 2.244 351 K HA 0.501 4.821 4.320 -0.001 0.000 0.260 351 K C -0.614 175.983 176.600 -0.005 0.000 0.951 351 K CA -0.759 55.522 56.287 -0.011 0.000 0.826 351 K CB 2.182 34.672 32.500 -0.017 0.000 1.108 351 K HN 0.430 nan 8.250 nan 0.000 0.433 352 L N 2.524 123.751 121.223 0.007 0.000 2.559 352 L HA -0.134 4.206 4.340 -0.001 0.000 0.282 352 L C 1.591 178.493 176.870 0.054 0.000 1.232 352 L CA 0.041 54.894 54.840 0.021 0.000 0.885 352 L CB 0.426 42.494 42.059 0.016 0.000 1.131 352 L HN 0.936 nan 8.230 nan 0.000 0.498 353 A N 5.003 127.884 122.820 0.102 0.000 1.933 353 A HA -0.055 4.265 4.320 -0.001 0.000 0.218 353 A C 1.031 178.718 177.584 0.171 0.000 1.175 353 A CA 1.238 53.391 52.037 0.194 0.000 0.628 353 A CB -0.144 19.029 19.000 0.290 0.000 0.814 353 A HN 0.712 nan 8.150 nan 0.000 0.444 354 M N 0.425 120.104 119.600 0.132 0.000 2.114 354 M HA 0.408 4.887 4.480 -0.001 0.000 0.332 354 M C 0.383 176.708 176.300 0.041 0.000 1.014 354 M CA -0.389 54.972 55.300 0.102 0.000 0.956 354 M CB 1.667 34.345 32.600 0.130 0.000 1.551 354 M HN 0.253 nan 8.290 nan 0.000 0.427 355 G N 3.881 112.693 108.800 0.020 0.000 2.432 355 G HA2 0.398 4.358 3.960 -0.001 0.000 0.239 355 G HA3 0.398 4.358 3.960 -0.001 0.000 0.239 355 G C -0.113 174.757 174.900 -0.051 0.000 1.291 355 G CA -0.536 44.548 45.100 -0.027 0.000 0.863 355 G HN 0.661 nan 8.290 nan 0.000 0.560 356 L N 1.458 122.608 121.223 -0.122 0.000 2.456 356 L HA 0.224 4.564 4.340 -0.001 0.000 0.257 356 L C 0.461 177.285 176.870 -0.076 0.000 1.162 356 L CA -1.159 53.598 54.840 -0.138 0.000 0.808 356 L CB 0.347 42.219 42.059 -0.312 0.000 1.136 356 L HN 0.359 nan 8.230 nan 0.000 0.466 357 N N 0.532 119.206 118.700 -0.043 0.000 2.497 357 N HA 0.289 5.029 4.740 -0.001 0.000 0.268 357 N C 0.056 175.580 175.510 0.022 0.000 1.171 357 N CA 0.059 53.104 53.050 -0.009 0.000 0.948 357 N CB 1.484 39.973 38.487 0.004 0.000 1.069 357 N HN 0.736 nan 8.380 nan 0.000 0.460 358 A N 1.593 124.441 122.820 0.046 0.000 3.658 358 A HA 0.348 4.667 4.320 -0.001 0.000 0.188 358 A C 1.599 179.224 177.584 0.069 0.000 1.601 358 A CA 0.345 52.461 52.037 0.131 0.000 1.765 358 A CB -0.646 18.401 19.000 0.077 0.000 1.546 358 A HN 0.529 nan 8.150 nan 0.000 0.555 359 S N -0.915 114.818 115.700 0.055 0.000 2.324 359 S HA 0.153 4.623 4.470 -0.001 0.000 0.210 359 S C 0.382 174.989 174.600 0.011 0.000 1.027 359 S CA 0.912 59.120 58.200 0.013 0.000 0.945 359 S CB -0.271 62.937 63.200 0.014 0.000 0.908 359 S HN 0.445 nan 8.310 nan 0.000 0.496 360 K N 0.844 121.253 120.400 0.014 0.000 2.640 360 K HA 0.543 4.862 4.320 -0.001 0.000 0.245 360 K C -0.358 176.247 176.600 0.008 0.000 0.962 360 K CA -0.003 56.289 56.287 0.009 0.000 0.896 360 K CB 1.266 33.769 32.500 0.006 0.000 1.147 360 K HN 0.597 nan 8.250 nan 0.000 0.445 361 G N 2.397 111.201 108.800 0.006 0.000 2.631 361 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.504 361 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.504 361 G C -1.270 173.631 174.900 0.001 0.000 1.306 361 G CA -1.049 44.053 45.100 0.003 0.000 0.897 361 G HN 0.423 nan 8.290 nan 0.000 0.520 362 K N -0.042 120.353 120.400 -0.007 0.000 2.130 362 K HA 0.595 4.915 4.320 -0.001 0.000 0.268 362 K C -0.181 176.394 176.600 -0.041 0.000 0.983 362 K CA -0.725 55.550 56.287 -0.021 0.000 0.893 362 K CB 1.925 34.414 32.500 -0.019 0.000 1.066 362 K HN 0.468 nan 8.250 nan 0.000 0.450 363 K N 1.415 121.767 120.400 -0.079 0.000 2.263 363 K HA 0.087 4.407 4.320 -0.001 0.000 0.272 363 K C 0.282 176.786 176.600 -0.161 0.000 1.033 363 K CA -0.204 55.996 56.287 -0.145 0.000 0.884 363 K CB 0.768 33.106 32.500 -0.269 0.000 1.107 363 K HN 0.774 nan 8.250 nan 0.000 0.460 364 T N -0.083 114.405 114.554 -0.109 0.000 2.985 364 T HA 0.291 4.640 4.350 -0.001 0.000 0.254 364 T C 0.593 175.257 174.700 -0.059 0.000 1.021 364 T CA -0.320 61.735 62.100 -0.076 0.000 0.957 364 T CB 0.468 69.315 68.868 -0.036 0.000 1.047 364 T HN 0.355 nan 8.240 nan 0.000 0.511 365 A N 1.440 124.219 122.820 -0.068 0.000 2.354 365 A HA 0.645 4.965 4.320 -0.001 0.000 0.281 365 A C 1.225 178.810 177.584 0.002 0.000 1.174 365 A CA -0.590 51.432 52.037 -0.026 0.000 0.828 365 A CB -0.271 18.718 19.000 -0.019 0.000 1.099 365 A HN 0.461 nan 8.150 nan 0.000 0.516 366 I N 1.207 121.822 120.570 0.075 0.000 2.353 366 I HA -0.147 4.023 4.170 -0.001 0.000 0.248 366 I C 1.768 178.025 176.117 0.233 0.000 1.119 366 I CA 1.272 62.706 61.300 0.222 0.000 1.417 366 I CB -0.075 38.013 38.000 0.146 0.000 1.078 366 I HN 0.754 nan 8.210 nan 0.000 0.421 367 D N 1.217 121.681 120.400 0.107 0.000 2.218 367 D HA -0.172 4.468 4.640 -0.001 0.000 0.204 367 D C 1.807 178.136 176.300 0.049 0.000 0.976 367 D CA 1.290 55.332 54.000 0.070 0.000 0.853 367 D CB 0.111 40.946 40.800 0.058 0.000 0.939 367 D HN 0.209 nan 8.370 nan 0.000 0.481 368 K N -0.819 119.603 120.400 0.036 0.000 2.374 368 K HA 0.220 4.540 4.320 -0.001 0.000 0.196 368 K C 0.140 176.726 176.600 -0.023 0.000 1.023 368 K CA -0.120 56.209 56.287 0.069 0.000 1.103 368 K CB 1.160 33.676 32.500 0.026 0.000 0.848 368 K HN 0.154 nan 8.250 nan 0.000 0.528 369 I N 0.834 121.280 120.570 -0.206 0.000 2.392 369 I HA 0.237 4.407 4.170 -0.001 0.000 0.295 369 I C -0.723 175.144 176.117 -0.416 0.000 0.985 369 I CA -0.783 60.227 61.300 -0.485 0.000 1.221 369 I CB 0.852 38.426 38.000 -0.709 0.000 1.366 369 I HN -0.100 nan 8.210 nan 0.000 0.467 370 Y N 5.154 125.459 120.300 0.007 0.000 2.615 370 Y HA 0.299 4.849 4.550 -0.000 0.000 0.341 370 Y C -1.897 174.060 175.900 0.095 0.000 1.089 370 Y CA -1.495 56.669 58.100 0.107 0.000 1.049 370 Y CB 1.290 39.866 38.460 0.193 0.000 1.296 370 Y HN 0.351 nan 8.280 nan 0.000 0.470 371 P HA -0.271 nan 4.420 nan 0.000 0.218 371 P C 1.272 178.723 177.300 0.253 0.000 1.152 371 P CA 2.549 65.853 63.100 0.341 0.000 0.857 371 P CB 0.123 32.078 31.700 0.425 0.000 0.787 372 R N -0.726 119.862 120.500 0.146 0.000 2.117 372 R HA -0.227 4.113 4.340 -0.001 0.000 0.243 372 R C 1.774 177.973 176.300 -0.168 0.000 1.143 372 R CA 1.978 58.050 56.100 -0.045 0.000 0.968 372 R CB -1.702 28.497 30.300 -0.168 0.000 0.863 372 R HN 0.284 nan 8.270 nan 0.000 0.444 373 H N -0.352 118.668 119.070 -0.083 0.000 2.389 373 H HA -0.005 4.551 4.556 -0.001 0.000 0.299 373 H C 1.596 176.764 175.328 -0.267 0.000 1.081 373 H CA 1.830 57.741 56.048 -0.228 0.000 1.345 373 H CB -0.267 29.256 29.762 -0.398 0.000 1.393 373 H HN 0.144 nan 8.280 nan 0.000 0.520 374 F N 0.226 120.176 119.950 -0.001 0.000 2.171 374 F HA -0.111 4.416 4.527 -0.001 0.000 0.300 374 F C 2.045 177.842 175.800 -0.005 0.000 1.090 374 F CA 0.930 58.907 58.000 -0.038 0.000 1.293 374 F CB -0.455 38.492 39.000 -0.087 0.000 1.013 374 F HN 0.066 nan 8.300 nan 0.000 0.486 375 L N -0.857 120.454 121.223 0.147 0.000 2.131 375 L HA -0.071 4.269 4.340 -0.001 0.000 0.206 375 L C 2.594 179.492 176.870 0.047 0.000 1.087 375 L CA 0.967 55.847 54.840 0.067 0.000 0.767 375 L CB -0.852 41.222 42.059 0.025 0.000 0.917 375 L HN 0.092 nan 8.230 nan 0.000 0.441 376 A N -0.792 122.041 122.820 0.022 0.000 2.015 376 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 376 A C 2.335 179.936 177.584 0.030 0.000 1.163 376 A CA 2.018 54.060 52.037 0.008 0.000 0.646 376 A CB -0.658 18.323 19.000 -0.031 0.000 0.806 376 A HN 0.352 nan 8.150 nan 0.000 0.448 377 T N -0.011 114.568 114.554 0.042 0.000 2.851 377 T HA 0.103 4.453 4.350 -0.001 0.000 0.262 377 T C 2.232 176.998 174.700 0.109 0.000 1.043 377 T CA 1.133 63.266 62.100 0.056 0.000 1.140 377 T CB -0.357 68.530 68.868 0.031 0.000 0.872 377 T HN 0.555 nan 8.240 nan 0.000 0.446 378 A N 1.455 124.370 122.820 0.158 0.000 2.084 378 A HA -0.157 4.163 4.320 -0.001 0.000 0.221 378 A C 2.129 179.825 177.584 0.187 0.000 1.161 378 A CA 2.115 54.305 52.037 0.256 0.000 0.653 378 A CB -0.404 18.773 19.000 0.294 0.000 0.802 378 A HN 0.553 nan 8.150 nan 0.000 0.457 379 K N -1.247 119.219 120.400 0.110 0.000 2.225 379 K HA 0.112 4.432 4.320 -0.001 0.000 0.204 379 K C 1.563 178.204 176.600 0.068 0.000 1.047 379 K CA 0.830 57.161 56.287 0.074 0.000 0.970 379 K CB -0.173 32.356 32.500 0.047 0.000 0.939 379 K HN 0.027 nan 8.250 nan 0.000 0.472 380 V N 2.213 122.163 119.914 0.060 0.000 2.357 380 V HA -0.297 3.823 4.120 -0.001 0.000 0.257 380 V C 2.150 178.287 176.094 0.071 0.000 1.082 380 V CA 1.912 64.245 62.300 0.055 0.000 1.078 380 V CB -0.450 31.400 31.823 0.045 0.000 0.663 380 V HN 0.383 nan 8.190 nan 0.000 0.455 381 L N -1.737 119.547 121.223 0.102 0.000 2.590 381 L HA 0.256 4.596 4.340 -0.001 0.000 0.227 381 L C 1.269 178.225 176.870 0.143 0.000 1.099 381 L CA 0.129 55.041 54.840 0.120 0.000 0.872 381 L CB 0.069 42.215 42.059 0.145 0.000 1.088 381 L HN 0.295 nan 8.230 nan 0.000 0.479 382 R N -1.027 119.555 120.500 0.137 0.000 3.774 382 R HA -0.207 4.132 4.340 -0.001 0.000 0.320 382 R C -0.204 176.196 176.300 0.165 0.000 1.175 382 R CA 0.258 56.426 56.100 0.114 0.000 0.849 382 R CB -2.268 28.085 30.300 0.088 0.000 1.365 382 R HN 0.142 nan 8.270 nan 0.000 0.502 383 F N 2.756 122.739 119.950 0.055 0.000 2.438 383 F HA 0.361 4.887 4.527 -0.001 0.000 0.356 383 F C -1.803 174.031 175.800 0.055 0.000 1.099 383 F CA -2.669 55.370 58.000 0.065 0.000 1.185 383 F CB 0.701 39.747 39.000 0.076 0.000 1.115 383 F HN -0.196 nan 8.300 nan 0.000 0.526 384 P HA -0.046 nan 4.420 nan 0.000 0.260 384 P C 0.600 177.672 177.300 -0.380 0.000 1.185 384 P CA 0.498 63.359 63.100 -0.399 0.000 0.763 384 P CB 0.488 31.961 31.700 -0.377 0.000 0.776 385 E N 3.354 123.456 120.200 -0.164 0.000 2.114 385 E HA -0.234 4.115 4.350 -0.001 0.000 0.199 385 E C 1.510 178.068 176.600 -0.071 0.000 1.008 385 E CA 1.287 57.618 56.400 -0.114 0.000 0.810 385 E CB -0.108 29.579 29.700 -0.021 0.000 0.739 385 E HN 0.206 nan 8.360 nan 0.000 0.456 386 V N 0.375 120.286 119.914 -0.005 0.000 2.720 386 V HA -0.235 3.885 4.120 -0.001 0.000 0.256 386 V C 1.940 178.072 176.094 0.064 0.000 1.082 386 V CA 1.954 64.306 62.300 0.086 0.000 1.101 386 V CB -0.180 31.672 31.823 0.049 0.000 0.693 386 V HN 0.336 nan 8.190 nan 0.000 0.479 387 Q N -1.572 118.192 119.800 -0.060 0.000 2.165 387 Q HA -0.082 4.258 4.340 -0.001 0.000 0.197 387 Q C 2.151 178.224 176.000 0.121 0.000 0.952 387 Q CA 1.527 57.349 55.803 0.032 0.000 0.848 387 Q CB -0.143 28.489 28.738 -0.176 0.000 0.931 387 Q HN 0.571 nan 8.270 nan 0.000 0.470 388 M N 0.121 119.749 119.600 0.047 0.000 2.149 388 M HA -0.173 4.306 4.480 -0.001 0.000 0.261 388 M C 1.603 177.896 176.300 -0.011 0.000 1.064 388 M CA 1.707 57.070 55.300 0.105 0.000 1.102 388 M CB -0.244 32.429 32.600 0.122 0.000 1.369 388 M HN 0.188 nan 8.290 nan 0.000 0.408 389 H N -0.533 118.596 119.070 0.099 0.000 2.387 389 H HA -0.124 4.432 4.556 -0.001 0.000 0.299 389 H C 2.011 177.348 175.328 0.016 0.000 1.090 389 H CA 1.885 58.001 56.048 0.113 0.000 1.332 389 H CB -0.433 29.452 29.762 0.205 0.000 1.386 389 H HN 0.628 nan 8.280 nan 0.000 0.516 390 E N 0.617 120.919 120.200 0.171 0.000 2.152 390 E HA -0.087 4.262 4.350 -0.001 0.000 0.192 390 E C 2.178 178.801 176.600 0.039 0.000 0.983 390 E CA 0.360 56.833 56.400 0.122 0.000 0.818 390 E CB 0.071 29.870 29.700 0.165 0.000 0.758 390 E HN 0.354 nan 8.360 nan 0.000 0.467 391 I N 0.882 121.453 120.570 0.002 0.000 2.133 391 I HA -0.292 3.878 4.170 -0.001 0.000 0.238 391 I C 2.444 178.465 176.117 -0.160 0.000 1.074 391 I CA 0.939 62.151 61.300 -0.147 0.000 1.342 391 I CB -0.213 37.677 38.000 -0.183 0.000 1.053 391 I HN 0.176 nan 8.210 nan 0.000 0.404 392 L N 0.218 121.334 121.223 -0.178 0.000 2.127 392 L HA -0.237 4.103 4.340 -0.001 0.000 0.211 392 L C 2.677 179.260 176.870 -0.478 0.000 1.089 392 L CA 1.653 56.308 54.840 -0.307 0.000 0.757 392 L CB -0.595 41.161 42.059 -0.505 0.000 0.899 392 L HN 0.379 nan 8.230 nan 0.000 0.434 393 S N -1.193 114.225 115.700 -0.469 0.000 2.425 393 S HA -0.127 4.343 4.470 -0.001 0.000 0.225 393 S C 1.588 176.181 174.600 -0.013 0.000 1.024 393 S CA 0.746 58.820 58.200 -0.209 0.000 0.951 393 S CB -0.067 63.150 63.200 0.028 0.000 0.796 393 S HN 0.326 nan 8.310 nan 0.000 0.498 394 D N 0.511 120.869 120.400 -0.070 0.000 2.183 394 D HA 0.064 4.703 4.640 -0.001 0.000 0.203 394 D C 1.393 177.678 176.300 -0.026 0.000 0.969 394 D CA 0.738 54.690 54.000 -0.080 0.000 0.842 394 D CB -0.317 40.365 40.800 -0.197 0.000 0.957 394 D HN 0.394 nan 8.370 nan 0.000 0.484 395 F N 1.610 121.587 119.950 0.044 0.000 2.084 395 F HA -0.031 4.495 4.527 -0.001 0.000 0.296 395 F C 2.497 178.426 175.800 0.216 0.000 1.111 395 F CA 0.625 58.684 58.000 0.098 0.000 1.224 395 F CB -1.209 37.836 39.000 0.075 0.000 0.991 395 F HN -0.107 nan 8.300 nan 0.000 0.471 396 A N 0.422 123.476 122.820 0.391 0.000 1.906 396 A HA -0.371 3.948 4.320 -0.001 0.000 0.222 396 A C 2.399 180.258 177.584 0.457 0.000 1.282 396 A CA 2.895 55.156 52.037 0.373 0.000 0.675 396 A CB -1.186 17.946 19.000 0.220 0.000 0.838 396 A HN 0.418 nan 8.150 nan 0.000 0.469 397 R N -1.167 119.487 120.500 0.258 0.000 2.115 397 R HA 0.025 4.365 4.340 -0.001 0.000 0.226 397 R C 1.928 178.312 176.300 0.139 0.000 1.100 397 R CA 1.806 58.015 56.100 0.182 0.000 0.980 397 R CB -0.213 30.158 30.300 0.118 0.000 0.875 397 R HN 0.587 nan 8.270 nan 0.000 0.445 398 M N -0.321 119.362 119.600 0.139 0.000 2.567 398 M HA 0.088 4.568 4.480 -0.001 0.000 0.261 398 M C 1.843 178.178 176.300 0.058 0.000 1.180 398 M CA 0.050 55.404 55.300 0.089 0.000 1.143 398 M CB 0.314 32.965 32.600 0.085 0.000 1.319 398 M HN 0.045 nan 8.290 nan 0.000 0.490 399 I N 1.437 122.033 120.570 0.043 0.000 2.163 399 I HA -0.181 3.989 4.170 -0.001 0.000 0.243 399 I C -0.516 175.499 176.117 -0.169 0.000 1.085 399 I CA 2.083 63.343 61.300 -0.067 0.000 1.347 399 I CB -2.068 35.845 38.000 -0.146 0.000 1.044 399 I HN 0.112 nan 8.210 nan 0.000 0.408 400 P HA -0.090 nan 4.420 nan 0.000 0.215 400 P C 1.676 178.938 177.300 -0.064 0.000 1.157 400 P CA 1.849 64.850 63.100 -0.164 0.000 0.863 400 P CB -0.079 31.529 31.700 -0.153 0.000 0.787 401 A N 0.076 122.875 122.820 -0.034 0.000 1.940 401 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 401 A C 2.338 179.917 177.584 -0.009 0.000 1.176 401 A CA 2.227 54.258 52.037 -0.011 0.000 0.631 401 A CB -1.645 17.357 19.000 0.003 0.000 0.814 401 A HN 0.206 nan 8.150 nan 0.000 0.446 402 A N -0.234 122.583 122.820 -0.004 0.000 1.902 402 A HA -0.026 4.294 4.320 -0.001 0.000 0.217 402 A C 2.135 179.709 177.584 -0.017 0.000 1.181 402 A CA 1.449 53.486 52.037 0.000 0.000 0.623 402 A CB -0.605 18.418 19.000 0.038 0.000 0.818 402 A HN 0.479 nan 8.150 nan 0.000 0.443 403 L N -0.643 120.576 121.223 -0.007 0.000 2.079 403 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 403 L C 2.362 179.241 176.870 0.015 0.000 1.081 403 L CA 1.834 56.685 54.840 0.018 0.000 0.752 403 L CB -0.527 41.551 42.059 0.032 0.000 0.896 403 L HN 0.445 nan 8.230 nan 0.000 0.433 404 D N -0.286 120.114 120.400 0.001 0.000 2.103 404 D HA -0.159 4.480 4.640 -0.001 0.000 0.199 404 D C 1.951 178.247 176.300 -0.006 0.000 0.978 404 D CA 0.926 54.929 54.000 0.004 0.000 0.829 404 D CB 0.039 40.840 40.800 0.002 0.000 0.981 404 D HN 0.112 nan 8.370 nan 0.000 0.464 405 N N 0.091 118.781 118.700 -0.016 0.000 2.096 405 N HA -0.172 4.567 4.740 -0.001 0.000 0.195 405 N C 1.932 177.411 175.510 -0.052 0.000 1.017 405 N CA 1.168 54.202 53.050 -0.027 0.000 0.870 405 N CB -0.586 37.885 38.487 -0.027 0.000 1.024 405 N HN 0.188 nan 8.380 nan 0.000 0.434 406 V N 1.284 121.148 119.914 -0.083 0.000 2.283 406 V HA -0.159 3.961 4.120 -0.001 0.000 0.243 406 V C 2.455 178.478 176.094 -0.118 0.000 1.039 406 V CA 1.392 63.592 62.300 -0.166 0.000 1.016 406 V CB -0.506 31.120 31.823 -0.328 0.000 0.650 406 V HN 0.322 nan 8.190 nan 0.000 0.449 407 K N -0.178 120.202 120.400 -0.032 0.000 2.089 407 K HA -0.243 4.077 4.320 -0.001 0.000 0.210 407 K C 2.108 178.705 176.600 -0.004 0.000 1.048 407 K CA 2.182 58.478 56.287 0.016 0.000 0.926 407 K CB -0.291 32.245 32.500 0.060 0.000 0.714 407 K HN 0.504 nan 8.250 nan 0.000 0.448 408 T N 0.197 114.747 114.554 -0.006 0.000 2.857 408 T HA -0.095 4.254 4.350 -0.001 0.000 0.266 408 T C 1.713 176.414 174.700 0.002 0.000 1.048 408 T CA 1.489 63.591 62.100 0.004 0.000 1.139 408 T CB -0.160 68.710 68.868 0.003 0.000 0.874 408 T HN 0.461 nan 8.240 nan 0.000 0.455 409 S N 0.694 116.384 115.700 -0.017 0.000 2.603 409 S HA 0.170 4.640 4.470 -0.001 0.000 0.229 409 S C 0.595 175.208 174.600 0.021 0.000 0.972 409 S CA -0.114 58.084 58.200 -0.003 0.000 0.935 409 S CB -0.741 62.445 63.200 -0.024 0.000 0.769 409 S HN 0.360 nan 8.310 nan 0.000 0.536 410 L N 2.739 123.961 121.223 -0.002 0.000 2.395 410 L HA 0.419 4.759 4.340 -0.001 0.000 0.269 410 L C -1.843 175.077 176.870 0.084 0.000 1.133 410 L CA -2.313 52.528 54.840 0.002 0.000 0.812 410 L CB 0.329 42.279 42.059 -0.181 0.000 1.125 410 L HN 0.107 nan 8.230 nan 0.000 0.452 411 P HA -0.024 nan 4.420 nan 0.000 0.270 411 P C 0.454 177.841 177.300 0.146 0.000 1.223 411 P CA -0.255 62.921 63.100 0.127 0.000 0.785 411 P CB 0.742 32.512 31.700 0.116 0.000 0.923 412 T N -0.048 114.568 114.554 0.104 0.000 2.759 412 T HA -0.149 4.201 4.350 -0.001 0.000 0.269 412 T C 1.051 175.818 174.700 0.111 0.000 1.042 412 T CA 1.865 64.022 62.100 0.095 0.000 1.140 412 T CB -0.786 68.121 68.868 0.065 0.000 0.864 412 T HN 0.600 nan 8.240 nan 0.000 0.455 413 D N -0.205 120.259 120.400 0.107 0.000 2.325 413 D HA 0.008 4.647 4.640 -0.001 0.000 0.234 413 D C 0.305 176.674 176.300 0.115 0.000 1.122 413 D CA -0.503 53.548 54.000 0.085 0.000 0.850 413 D CB -1.019 39.806 40.800 0.042 0.000 0.921 413 D HN 0.425 nan 8.370 nan 0.000 0.513 414 F N 3.124 123.096 119.950 0.036 0.000 2.495 414 F HA 0.225 4.752 4.527 -0.001 0.000 0.365 414 F C -1.723 174.102 175.800 0.043 0.000 1.090 414 F CA -2.185 55.846 58.000 0.053 0.000 1.235 414 F CB 0.496 39.561 39.000 0.107 0.000 1.119 414 F HN -0.179 nan 8.300 nan 0.000 0.562 415 P HA -0.053 nan 4.420 nan 0.000 0.262 415 P C 0.113 177.388 177.300 -0.042 0.000 1.199 415 P CA 0.313 63.278 63.100 -0.225 0.000 0.763 415 P CB 0.848 32.344 31.700 -0.341 0.000 0.790 416 E N 3.322 123.544 120.200 0.036 0.000 2.153 416 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 416 E C 1.709 178.328 176.600 0.031 0.000 0.988 416 E CA 0.965 57.410 56.400 0.075 0.000 0.811 416 E CB 0.049 29.777 29.700 0.047 0.000 0.746 416 E HN 0.489 nan 8.360 nan 0.000 0.466 417 N N 0.394 119.086 118.700 -0.014 0.000 2.223 417 N HA -0.141 4.598 4.740 -0.001 0.000 0.185 417 N C 1.794 177.281 175.510 -0.038 0.000 1.016 417 N CA 1.393 54.426 53.050 -0.029 0.000 0.863 417 N CB -0.382 38.082 38.487 -0.040 0.000 0.983 417 N HN 0.065 nan 8.380 nan 0.000 0.429 418 V N 1.306 121.192 119.914 -0.046 0.000 2.283 418 V HA -0.156 3.963 4.120 -0.001 0.000 0.243 418 V C 2.841 178.890 176.094 -0.075 0.000 1.039 418 V CA 1.275 63.547 62.300 -0.047 0.000 1.016 418 V CB -0.585 31.200 31.823 -0.063 0.000 0.650 418 V HN 0.114 nan 8.190 nan 0.000 0.449 419 V N 0.257 120.203 119.914 0.054 0.000 2.252 419 V HA -0.315 3.804 4.120 -0.001 0.000 0.249 419 V C 2.570 178.593 176.094 -0.118 0.000 1.056 419 V CA 2.783 65.029 62.300 -0.091 0.000 1.022 419 V CB -1.519 30.373 31.823 0.116 0.000 0.641 419 V HN 0.599 nan 8.190 nan 0.000 0.445 420 T N 0.519 115.047 114.554 -0.043 0.000 2.708 420 T HA -0.171 4.178 4.350 -0.001 0.000 0.266 420 T C 2.114 176.761 174.700 -0.089 0.000 1.037 420 T CA 1.811 63.880 62.100 -0.052 0.000 1.146 420 T CB -0.573 68.277 68.868 -0.029 0.000 0.865 420 T HN 0.593 nan 8.240 nan 0.000 0.435 421 A N 0.937 123.708 122.820 -0.082 0.000 1.883 421 A HA -0.080 4.239 4.320 -0.001 0.000 0.217 421 A C 2.598 180.117 177.584 -0.110 0.000 1.186 421 A CA 1.687 53.673 52.037 -0.085 0.000 0.624 421 A CB -1.048 17.931 19.000 -0.034 0.000 0.822 421 A HN 0.360 nan 8.150 nan 0.000 0.444 422 V N -0.427 119.432 119.914 -0.093 0.000 2.239 422 V HA -0.235 3.885 4.120 -0.001 0.000 0.242 422 V C 2.375 178.419 176.094 -0.084 0.000 1.038 422 V CA 2.097 64.387 62.300 -0.017 0.000 1.002 422 V CB -1.010 30.715 31.823 -0.164 0.000 0.641 422 V HN 0.630 nan 8.190 nan 0.000 0.449 423 E N 0.785 120.924 120.200 -0.102 0.000 2.108 423 E HA -0.282 4.067 4.350 -0.001 0.000 0.203 423 E C 2.336 178.863 176.600 -0.122 0.000 1.022 423 E CA 2.124 58.493 56.400 -0.052 0.000 0.823 423 E CB -0.207 29.478 29.700 -0.025 0.000 0.744 423 E HN 0.764 nan 8.360 nan 0.000 0.456 424 S N 0.327 115.929 115.700 -0.164 0.000 2.406 424 S HA -0.048 4.422 4.470 -0.001 0.000 0.228 424 S C 1.652 176.080 174.600 -0.286 0.000 1.020 424 S CA 0.680 58.773 58.200 -0.178 0.000 0.965 424 S CB -0.113 62.997 63.200 -0.149 0.000 0.798 424 S HN 0.192 nan 8.310 nan 0.000 0.488 425 N N 1.433 119.837 118.700 -0.493 0.000 2.216 425 N HA 0.033 4.772 4.740 -0.001 0.000 0.183 425 N C 1.799 176.917 175.510 -0.654 0.000 1.017 425 N CA 1.173 53.717 53.050 -0.842 0.000 0.861 425 N CB -0.386 36.937 38.487 -1.940 0.000 0.986 425 N HN 0.276 nan 8.380 nan 0.000 0.428 426 V N 1.834 121.506 119.914 -0.403 0.000 2.261 426 V HA -0.186 3.933 4.120 -0.001 0.000 0.246 426 V C 2.393 178.379 176.094 -0.180 0.000 1.047 426 V CA 1.114 63.288 62.300 -0.211 0.000 1.015 426 V CB -0.443 31.328 31.823 -0.088 0.000 0.642 426 V HN 0.200 nan 8.190 nan 0.000 0.446 427 L N 0.521 121.658 121.223 -0.142 0.000 2.127 427 L HA -0.158 4.182 4.340 -0.001 0.000 0.211 427 L C 2.549 179.408 176.870 -0.019 0.000 1.089 427 L CA 2.211 57.011 54.840 -0.067 0.000 0.757 427 L CB -1.042 40.977 42.059 -0.066 0.000 0.899 427 L HN 0.413 nan 8.230 nan 0.000 0.434 428 R N -1.247 119.189 120.500 -0.107 0.000 2.119 428 R HA -0.040 4.300 4.340 -0.001 0.000 0.222 428 R C 2.114 178.353 176.300 -0.102 0.000 1.088 428 R CA 0.917 56.962 56.100 -0.091 0.000 0.984 428 R CB -0.241 29.977 30.300 -0.138 0.000 0.884 428 R HN 0.384 nan 8.270 nan 0.000 0.447 429 L N 0.323 121.421 121.223 -0.208 0.000 2.109 429 L HA -0.122 4.218 4.340 -0.001 0.000 0.207 429 L C 2.752 179.534 176.870 -0.147 0.000 1.086 429 L CA 1.200 55.864 54.840 -0.294 0.000 0.760 429 L CB -0.836 40.783 42.059 -0.734 0.000 0.910 429 L HN 0.424 nan 8.230 nan 0.000 0.437 430 H N 0.642 119.600 119.070 -0.186 0.000 2.426 430 H HA -0.184 4.371 4.556 -0.001 0.000 0.298 430 H C 1.948 177.315 175.328 0.065 0.000 1.107 430 H CA 1.594 57.616 56.048 -0.043 0.000 1.298 430 H CB 0.138 29.878 29.762 -0.037 0.000 1.377 430 H HN 0.358 nan 8.280 nan 0.000 0.519 431 G N 0.849 109.648 108.800 -0.000 0.000 2.450 431 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.220 431 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.220 431 G C 1.879 176.798 174.900 0.031 0.000 1.130 431 G CA 0.578 45.673 45.100 -0.008 0.000 0.760 431 G HN 0.437 nan 8.290 nan 0.000 0.557 432 R N -0.253 120.314 120.500 0.111 0.000 2.200 432 R HA 0.028 4.368 4.340 -0.001 0.000 0.234 432 R C 2.211 178.660 176.300 0.247 0.000 1.127 432 R CA 0.749 56.992 56.100 0.238 0.000 0.989 432 R CB -0.297 30.202 30.300 0.332 0.000 0.869 432 R HN 0.386 nan 8.270 nan 0.000 0.459 433 L N -0.462 120.841 121.223 0.134 0.000 2.185 433 L HA -0.009 4.330 4.340 -0.001 0.000 0.198 433 L C 2.425 179.402 176.870 0.178 0.000 1.079 433 L CA 0.879 55.842 54.840 0.205 0.000 0.780 433 L CB -0.531 41.592 42.059 0.107 0.000 0.955 433 L HN 0.161 nan 8.230 nan 0.000 0.462 434 S N -0.182 115.456 115.700 -0.103 0.000 2.442 434 S HA -0.165 4.304 4.470 -0.001 0.000 0.236 434 S C 1.979 176.607 174.600 0.047 0.000 1.007 434 S CA 0.673 58.869 58.200 -0.007 0.000 0.965 434 S CB -0.409 62.749 63.200 -0.070 0.000 0.773 434 S HN 0.263 nan 8.310 nan 0.000 0.504 435 R N 1.653 122.180 120.500 0.046 0.000 2.097 435 R HA -0.129 4.210 4.340 -0.001 0.000 0.236 435 R C 2.354 178.668 176.300 0.023 0.000 1.135 435 R CA 2.154 58.285 56.100 0.052 0.000 0.934 435 R CB -0.328 30.020 30.300 0.081 0.000 0.846 435 R HN 0.702 nan 8.270 nan 0.000 0.431 436 E N -1.629 118.588 120.200 0.028 0.000 2.435 436 E HA -0.054 4.296 4.350 -0.001 0.000 0.195 436 E C -0.117 176.224 176.600 -0.432 0.000 1.029 436 E CA 0.624 56.904 56.400 -0.199 0.000 0.865 436 E CB 0.273 29.799 29.700 -0.290 0.000 0.833 436 E HN 0.312 nan 8.360 nan 0.000 0.510 437 Y N 0.000 120.328 120.300 0.047 0.000 2.660 437 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 437 Y CA 0.000 58.132 58.100 0.053 0.000 1.940 437 Y CB 0.000 38.510 38.460 0.084 0.000 1.050 437 Y HN 0.000 nan 8.280 nan 0.000 0.758