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 1k3p_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTKAKLTLN GDTAVELDVL KGTLGQDVID IRTLGSKGVF TFDPGFTSTA DATA SEQUENCE SCESKITFID GDEGILLHRG FPIDQLATDS NYLEVCYILL NGEKPTQEQY DATA SEQUENCE DEFKTTVTRH TMIHEQITRL FHAFRRDSHP MAVMCGITGA LAAFYHDSLD DATA SEQUENCE VNNPRHREIA AFRLLSKMPT MAAMCYKYSI GQPFVYPRND LSYAGNFLNM DATA SEQUENCE MFSTPCEPYE VNPILERAMD RILILHADHE QNASTSTVRT AGSSGANPFA DATA SEQUENCE CIAAGIASLW GPAHGGANEA ALKMLEEISS VKHIPEFFRR AKDKNDSFRL DATA SEQUENCE MGFGHRVYKN YDPRATVMRE TCHEVLKELG TKDDLLEVAM ELENIALNDP DATA SEQUENCE YFIEKKLYPN VDFYSGIILK AMGIPSSMFT VIFAMARTVG WIAHWSEMHS DATA SEQUENCE DGMKIARPRQ LYTGYEKRDF KSDIKR 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 D N 0.259 120.659 120.400 -0.001 0.000 2.970 2 D HA 0.107 4.747 4.640 -0.000 0.000 0.236 2 D C 1.099 177.400 176.300 0.001 0.000 1.415 2 D CA 1.153 55.154 54.000 0.000 0.000 1.279 2 D CB 0.779 41.580 40.800 0.002 0.000 0.932 2 D HN 0.260 nan 8.370 nan 0.000 0.216 3 T N 1.100 115.655 114.554 0.002 0.000 3.406 3 T HA 0.085 4.435 4.350 -0.000 0.000 0.244 3 T C 0.644 175.346 174.700 0.002 0.000 0.949 3 T CA -0.174 61.928 62.100 0.003 0.000 0.926 3 T CB -0.464 68.407 68.868 0.005 0.000 1.089 3 T HN 0.048 nan 8.240 nan 0.000 0.604 4 K N 0.475 120.875 120.400 -0.000 0.000 2.589 4 K HA 0.182 4.502 4.320 -0.000 0.000 0.192 4 K C 1.592 178.191 176.600 -0.002 0.000 1.029 4 K CA 0.365 56.651 56.287 -0.002 0.000 1.031 4 K CB -0.183 32.314 32.500 -0.005 0.000 0.821 4 K HN 0.543 nan 8.250 nan 0.000 0.502 5 A N 1.837 124.657 122.820 -0.000 0.000 2.070 5 A HA 0.058 4.378 4.320 -0.000 0.000 0.221 5 A C 0.856 178.440 177.584 0.001 0.000 1.603 5 A CA 0.738 52.775 52.037 -0.000 0.000 0.639 5 A CB 0.199 19.199 19.000 0.000 0.000 1.235 5 A HN 0.296 nan 8.150 nan 0.000 0.518 6 K N -1.611 118.791 120.400 0.003 0.000 2.250 6 K HA 0.729 5.049 4.320 -0.000 0.000 0.261 6 K C -1.441 175.162 176.600 0.006 0.000 1.047 6 K CA -0.700 55.589 56.287 0.004 0.000 0.884 6 K CB 1.150 33.652 32.500 0.004 0.000 1.476 6 K HN 0.792 nan 8.250 nan 0.000 0.445 7 L N -2.676 118.551 121.223 0.008 0.000 2.775 7 L HA 0.690 5.030 4.340 -0.000 0.000 0.263 7 L C -1.330 175.547 176.870 0.011 0.000 1.017 7 L CA -0.524 54.322 54.840 0.010 0.000 0.891 7 L CB 2.074 44.140 42.059 0.012 0.000 1.482 7 L HN 0.944 nan 8.230 nan 0.000 0.410 8 T N -0.325 114.236 114.554 0.012 0.000 2.909 8 T HA 0.786 5.136 4.350 -0.000 0.000 0.299 8 T C -1.275 173.434 174.700 0.014 0.000 1.073 8 T CA -0.633 61.474 62.100 0.012 0.000 0.999 8 T CB 1.806 70.680 68.868 0.009 0.000 1.098 8 T HN 0.926 nan 8.240 nan 0.000 0.477 9 L N 2.169 123.401 121.223 0.016 0.000 2.329 9 L HA 0.710 5.050 4.340 -0.000 0.000 0.279 9 L C -1.137 175.740 176.870 0.013 0.000 1.014 9 L CA -0.482 54.369 54.840 0.018 0.000 0.814 9 L CB 1.571 43.644 42.059 0.024 0.000 1.257 9 L HN 0.782 nan 8.230 nan 0.000 0.424 10 N N 3.156 121.863 118.700 0.011 0.000 2.410 10 N HA 0.435 5.175 4.740 -0.000 0.000 0.287 10 N C 0.099 175.612 175.510 0.005 0.000 1.044 10 N CA 0.014 53.068 53.050 0.007 0.000 0.881 10 N CB 2.217 40.708 38.487 0.006 0.000 1.405 10 N HN 0.856 nan 8.380 nan 0.000 0.490 11 G N 0.034 108.834 108.800 0.001 0.000 2.673 11 G HA2 0.031 3.991 3.960 -0.000 0.000 0.208 11 G HA3 0.031 3.991 3.960 -0.000 0.000 0.208 11 G C 0.436 175.333 174.900 -0.005 0.000 1.128 11 G CA 0.317 45.415 45.100 -0.003 0.000 0.805 11 G HN 0.520 nan 8.290 nan 0.000 0.526 12 D N -1.500 118.897 120.400 -0.005 0.000 2.148 12 D HA 0.075 4.715 4.640 -0.000 0.000 0.577 12 D C -0.054 176.244 176.300 -0.004 0.000 0.879 12 D CA 0.362 54.359 54.000 -0.005 0.000 1.108 12 D CB 1.128 41.923 40.800 -0.008 0.000 1.442 12 D HN 0.195 nan 8.370 nan 0.000 0.437 13 T N 0.497 115.049 114.554 -0.003 0.000 2.865 13 T HA 0.705 5.055 4.350 -0.000 0.000 0.294 13 T C -0.631 174.069 174.700 0.000 0.000 1.119 13 T CA -0.560 61.538 62.100 -0.002 0.000 1.007 13 T CB 2.525 71.390 68.868 -0.004 0.000 1.225 13 T HN 0.073 nan 8.240 nan 0.000 0.515 14 A N 0.922 123.743 122.820 0.001 0.000 2.302 14 A HA 0.788 5.108 4.320 -0.000 0.000 0.285 14 A C -0.742 176.845 177.584 0.004 0.000 1.105 14 A CA -0.490 51.549 52.037 0.003 0.000 0.816 14 A CB 0.402 19.404 19.000 0.004 0.000 1.067 14 A HN 0.669 nan 8.150 nan 0.000 0.489 15 V N 2.006 121.924 119.914 0.007 0.000 2.655 15 V HA 0.266 4.386 4.120 -0.000 0.000 0.301 15 V C -0.611 175.490 176.094 0.011 0.000 1.082 15 V CA -0.584 61.722 62.300 0.009 0.000 0.899 15 V CB 1.632 33.462 31.823 0.012 0.000 1.014 15 V HN 1.015 nan 8.190 nan 0.000 0.429 16 E N 4.699 124.905 120.200 0.010 0.000 2.216 16 E HA 0.722 5.072 4.350 -0.000 0.000 0.279 16 E C -1.256 175.350 176.600 0.011 0.000 0.997 16 E CA -0.535 55.870 56.400 0.009 0.000 0.817 16 E CB 2.086 31.790 29.700 0.007 0.000 1.096 16 E HN 0.477 nan 8.360 nan 0.000 0.393 17 L N 2.560 123.790 121.223 0.012 0.000 2.386 17 L HA 0.375 4.715 4.340 -0.000 0.000 0.271 17 L C -0.353 176.522 176.870 0.009 0.000 0.993 17 L CA -1.189 53.658 54.840 0.012 0.000 0.819 17 L CB 1.738 43.807 42.059 0.017 0.000 1.294 17 L HN 0.386 nan 8.230 nan 0.000 0.414 18 D N 1.146 121.551 120.400 0.007 0.000 2.368 18 D HA 0.202 4.842 4.640 -0.000 0.000 0.240 18 D C -0.355 175.948 176.300 0.005 0.000 1.169 18 D CA 0.070 54.073 54.000 0.004 0.000 0.906 18 D CB 2.248 43.048 40.800 0.002 0.000 1.187 18 D HN 0.167 nan 8.370 nan 0.000 0.435 19 V N 3.576 123.492 119.914 0.003 0.000 2.320 19 V HA 0.140 4.260 4.120 -0.000 0.000 0.268 19 V C -1.001 175.093 176.094 0.000 0.000 1.021 19 V CA -0.847 61.455 62.300 0.003 0.000 0.813 19 V CB 0.214 32.040 31.823 0.005 0.000 1.054 19 V HN 0.255 nan 8.190 nan 0.000 0.444 20 L N 4.769 125.991 121.223 -0.001 0.000 2.506 20 L HA 0.324 4.664 4.340 -0.000 0.000 0.281 20 L C 0.629 177.496 176.870 -0.005 0.000 1.228 20 L CA 0.800 55.637 54.840 -0.005 0.000 0.850 20 L CB -0.394 41.661 42.059 -0.006 0.000 1.110 20 L HN 0.586 nan 8.230 nan 0.000 0.496 21 K N 0.972 121.366 120.400 -0.009 0.000 2.164 21 K HA 0.640 4.960 4.320 -0.000 0.000 0.258 21 K C 0.204 176.795 176.600 -0.017 0.000 0.951 21 K CA -0.586 55.694 56.287 -0.012 0.000 0.844 21 K CB 1.914 34.405 32.500 -0.016 0.000 1.099 21 K HN 0.803 nan 8.250 nan 0.000 0.435 22 G N -0.327 108.463 108.800 -0.017 0.000 2.461 22 G HA2 0.192 4.152 3.960 -0.000 0.000 0.329 22 G HA3 0.192 4.152 3.960 -0.000 0.000 0.329 22 G C 0.834 175.699 174.900 -0.059 0.000 1.170 22 G CA -0.557 44.528 45.100 -0.026 0.000 0.935 22 G HN 0.626 nan 8.290 nan 0.000 0.492 23 T N -1.824 112.676 114.554 -0.090 0.000 3.043 23 T HA 0.255 4.605 4.350 -0.000 0.000 0.263 23 T C 0.715 175.288 174.700 -0.211 0.000 1.094 23 T CA 0.542 62.564 62.100 -0.129 0.000 1.127 23 T CB -0.157 68.633 68.868 -0.131 0.000 0.905 23 T HN 0.185 nan 8.240 nan 0.000 0.490 24 L N -0.314 120.745 121.223 -0.273 0.000 2.465 24 L HA 0.618 4.958 4.340 -0.000 0.000 0.257 24 L C 0.653 177.419 176.870 -0.174 0.000 0.988 24 L CA -0.404 54.147 54.840 -0.483 0.000 0.827 24 L CB 1.990 43.257 42.059 -1.321 0.000 1.397 24 L HN 0.451 nan 8.230 nan 0.000 0.410 25 G N 1.356 110.173 108.800 0.028 0.000 2.642 25 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.231 25 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.231 25 G C -0.823 174.142 174.900 0.107 0.000 1.338 25 G CA -0.678 44.572 45.100 0.249 0.000 0.883 25 G HN 0.474 nan 8.290 nan 0.000 0.570 26 Q N 0.900 120.761 119.800 0.102 0.000 2.373 26 Q HA 0.368 4.708 4.340 -0.000 0.000 0.255 26 Q C -0.062 175.961 176.000 0.039 0.000 0.980 26 Q CA -0.097 55.739 55.803 0.055 0.000 0.882 26 Q CB 0.812 29.577 28.738 0.044 0.000 1.249 26 Q HN 0.576 nan 8.270 nan 0.000 0.438 27 D N 0.437 120.851 120.400 0.023 0.000 2.348 27 D HA 0.435 5.075 4.640 -0.000 0.000 0.249 27 D C -0.193 176.116 176.300 0.015 0.000 1.110 27 D CA -0.401 53.608 54.000 0.014 0.000 0.967 27 D CB 1.174 41.978 40.800 0.007 0.000 1.139 27 D HN 0.284 nan 8.370 nan 0.000 0.466 28 V N -2.195 117.725 119.914 0.010 0.000 3.001 28 V HA 0.564 4.684 4.120 -0.000 0.000 0.314 28 V C -0.115 175.984 176.094 0.008 0.000 1.099 28 V CA -1.041 61.265 62.300 0.010 0.000 0.989 28 V CB 1.689 33.516 31.823 0.006 0.000 1.040 28 V HN 0.385 nan 8.190 nan 0.000 0.434 29 I N 2.504 123.081 120.570 0.011 0.000 2.291 29 I HA 0.251 4.421 4.170 -0.000 0.000 0.292 29 I C -0.011 176.112 176.117 0.011 0.000 1.064 29 I CA -0.001 61.307 61.300 0.012 0.000 1.269 29 I CB 0.706 38.716 38.000 0.018 0.000 1.418 29 I HN 0.720 nan 8.210 nan 0.000 0.485 30 D N 7.812 128.217 120.400 0.007 0.000 2.401 30 D HA 0.064 4.704 4.640 -0.000 0.000 0.254 30 D C 0.630 176.938 176.300 0.012 0.000 1.192 30 D CA 0.239 54.242 54.000 0.005 0.000 0.885 30 D CB 0.754 41.555 40.800 0.002 0.000 1.147 30 D HN 0.551 nan 8.370 nan 0.000 0.478 31 I N 0.671 121.249 120.570 0.013 0.000 3.947 31 I HA 0.269 4.439 4.170 -0.000 0.000 0.327 31 I C 1.430 177.562 176.117 0.024 0.000 1.519 31 I CA -0.724 60.592 61.300 0.026 0.000 1.122 31 I CB 0.353 38.376 38.000 0.039 0.000 1.146 31 I HN 0.078 nan 8.210 nan 0.000 0.442 32 R N 1.754 122.260 120.500 0.009 0.000 2.096 32 R HA -0.135 4.205 4.340 -0.000 0.000 0.240 32 R C 1.997 178.308 176.300 0.018 0.000 1.139 32 R CA 2.445 58.547 56.100 0.003 0.000 0.952 32 R CB -0.528 29.768 30.300 -0.007 0.000 0.854 32 R HN 0.645 nan 8.270 nan 0.000 0.436 33 T N -1.470 113.099 114.554 0.024 0.000 3.169 33 T HA 0.167 4.517 4.350 -0.000 0.000 0.250 33 T C 1.703 176.436 174.700 0.054 0.000 1.111 33 T CA -0.018 62.102 62.100 0.034 0.000 1.010 33 T CB 0.014 68.897 68.868 0.024 0.000 0.984 33 T HN 0.082 nan 8.240 nan 0.000 0.537 34 L N 0.953 122.217 121.223 0.069 0.000 2.017 34 L HA 0.054 4.394 4.340 -0.000 0.000 0.208 34 L C 3.029 179.988 176.870 0.149 0.000 1.073 34 L CA 1.645 56.542 54.840 0.095 0.000 0.745 34 L CB -1.088 41.038 42.059 0.111 0.000 0.894 34 L HN 0.519 nan 8.230 nan 0.000 0.432 35 G N -0.527 108.397 108.800 0.206 0.000 2.485 35 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.221 35 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.221 35 G C 1.365 176.411 174.900 0.243 0.000 1.115 35 G CA 0.983 46.298 45.100 0.359 0.000 0.751 35 G HN 0.530 nan 8.290 nan 0.000 0.567 36 S N -0.982 114.795 115.700 0.129 0.000 2.942 36 S HA 0.325 4.795 4.470 -0.000 0.000 0.244 36 S C 1.001 175.634 174.600 0.055 0.000 1.011 36 S CA 0.208 58.457 58.200 0.082 0.000 1.102 36 S CB 0.054 63.285 63.200 0.053 0.000 0.812 36 S HN 0.472 nan 8.310 nan 0.000 0.486 37 K N -0.951 119.481 120.400 0.053 0.000 2.608 37 K HA 0.304 4.624 4.320 -0.000 0.000 0.209 37 K C 1.122 177.693 176.600 -0.049 0.000 1.369 37 K CA 0.269 56.560 56.287 0.007 0.000 1.029 37 K CB 0.784 33.290 32.500 0.011 0.000 1.139 37 K HN 0.367 nan 8.250 nan 0.000 0.623 38 G N 1.561 110.315 108.800 -0.077 0.000 2.268 38 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.240 38 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.240 38 G C 0.053 174.578 174.900 -0.626 0.000 1.010 38 G CA 0.213 45.113 45.100 -0.333 0.000 0.618 38 G HN 0.193 nan 8.290 nan 0.000 0.516 39 V N 2.218 121.980 119.914 -0.254 0.000 2.470 39 V HA 0.650 4.770 4.120 -0.000 0.000 0.276 39 V C 0.016 176.178 176.094 0.114 0.000 1.040 39 V CA -0.309 61.904 62.300 -0.144 0.000 1.008 39 V CB -0.007 31.806 31.823 -0.017 0.000 0.990 39 V HN 0.261 nan 8.190 nan 0.000 0.477 40 F N 4.380 124.361 119.950 0.052 0.000 2.561 40 F HA 0.597 5.124 4.527 -0.000 0.000 0.321 40 F C 0.677 176.533 175.800 0.095 0.000 1.065 40 F CA -0.975 57.068 58.000 0.073 0.000 0.934 40 F CB 2.509 41.562 39.000 0.088 0.000 1.215 40 F HN 0.569 nan 8.300 nan 0.000 0.471 41 T N -1.207 113.535 114.554 0.313 0.000 2.912 41 T HA 0.533 4.883 4.350 -0.000 0.000 0.280 41 T C -1.158 173.729 174.700 0.311 0.000 0.989 41 T CA -0.591 61.655 62.100 0.244 0.000 0.995 41 T CB 2.101 71.068 68.868 0.165 0.000 1.077 41 T HN 0.471 nan 8.240 nan 0.000 0.531 42 F N 0.991 121.000 119.950 0.099 0.000 2.507 42 F HA 0.533 5.060 4.527 -0.000 0.000 0.328 42 F C -1.089 174.743 175.800 0.054 0.000 1.136 42 F CA -0.622 57.423 58.000 0.075 0.000 0.930 42 F CB 1.569 40.604 39.000 0.058 0.000 1.166 42 F HN 0.690 nan 8.300 nan 0.000 0.436 43 D N 7.543 127.654 120.400 -0.481 0.000 2.752 43 D HA 0.271 4.911 4.640 -0.000 0.000 0.242 43 D C -2.869 173.108 176.300 -0.539 0.000 1.295 43 D CA -1.355 52.415 54.000 -0.384 0.000 0.846 43 D CB 1.154 41.921 40.800 -0.056 0.000 1.454 43 D HN 0.110 nan 8.370 nan 0.000 0.535 44 P HA 0.362 nan 4.420 nan 0.000 0.266 44 P C 0.963 177.959 177.300 -0.507 0.000 1.215 44 P CA 0.609 63.332 63.100 -0.628 0.000 0.763 44 P CB 1.079 32.486 31.700 -0.488 0.000 0.806 45 G N 2.770 111.163 108.800 -0.678 0.000 2.232 45 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.226 45 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.226 45 G C 0.630 175.366 174.900 -0.273 0.000 0.996 45 G CA -0.099 44.751 45.100 -0.417 0.000 0.626 45 G HN 0.492 nan 8.290 nan 0.000 0.509 46 F N 0.045 119.932 119.950 -0.104 0.000 3.069 46 F HA -0.293 4.234 4.527 -0.000 0.000 0.285 46 F C 2.001 177.762 175.800 -0.065 0.000 0.827 46 F CA 1.442 59.392 58.000 -0.083 0.000 1.108 46 F CB -2.263 36.696 39.000 -0.068 0.000 1.252 46 F HN 0.555 nan 8.300 nan 0.000 0.483 47 T N -4.891 109.695 114.554 0.053 0.000 3.163 47 T HA 0.032 4.382 4.350 -0.000 0.000 0.260 47 T C 1.099 175.814 174.700 0.025 0.000 1.156 47 T CA 1.073 63.188 62.100 0.026 0.000 1.072 47 T CB 0.141 69.001 68.868 -0.014 0.000 0.937 47 T HN 0.343 nan 8.240 nan 0.000 0.528 48 S N 0.285 116.011 115.700 0.043 0.000 2.937 48 S HA 0.244 4.714 4.470 -0.000 0.000 0.252 48 S C -0.081 174.547 174.600 0.047 0.000 1.022 48 S CA -0.557 57.665 58.200 0.035 0.000 1.079 48 S CB 0.853 64.070 63.200 0.029 0.000 1.035 48 S HN 0.486 nan 8.310 nan 0.000 0.594 49 T N 2.581 117.175 114.554 0.066 0.000 2.840 49 T HA 0.601 4.950 4.350 -0.000 0.000 0.287 49 T C -0.270 174.427 174.700 -0.006 0.000 0.991 49 T CA -0.449 61.675 62.100 0.040 0.000 0.964 49 T CB 1.588 70.501 68.868 0.075 0.000 0.954 49 T HN 0.218 nan 8.240 nan 0.000 0.438 50 A N 2.338 125.144 122.820 -0.024 0.000 2.396 50 A HA 0.470 4.790 4.320 -0.000 0.000 0.279 50 A C 1.384 178.916 177.584 -0.087 0.000 1.165 50 A CA -0.458 51.557 52.037 -0.036 0.000 0.824 50 A CB 0.025 19.014 19.000 -0.018 0.000 1.100 50 A HN 0.923 nan 8.150 nan 0.000 0.516 51 S N 0.801 116.432 115.700 -0.116 0.000 2.558 51 S HA 0.217 4.687 4.470 -0.000 0.000 0.217 51 S C 0.619 175.148 174.600 -0.118 0.000 0.975 51 S CA 0.372 58.462 58.200 -0.184 0.000 0.912 51 S CB -1.445 61.614 63.200 -0.233 0.000 0.776 51 S HN 1.907 nan 8.310 nan 0.000 0.526 52 C N -0.864 118.397 119.300 -0.066 0.000 3.165 52 C HA 0.683 5.143 4.460 -0.000 0.000 0.345 52 C C -1.352 173.629 174.990 -0.015 0.000 1.367 52 C CA -1.129 57.864 59.018 -0.042 0.000 1.205 52 C CB 0.795 28.519 27.740 -0.027 0.000 1.447 52 C HN 0.497 nan 8.230 nan 0.000 0.451 53 E N 1.274 121.466 120.200 -0.012 0.000 2.166 53 E HA 0.680 5.030 4.350 -0.000 0.000 0.275 53 E C -0.675 175.929 176.600 0.007 0.000 0.941 53 E CA 0.093 56.492 56.400 -0.002 0.000 0.784 53 E CB 1.621 31.313 29.700 -0.014 0.000 1.115 53 E HN 0.900 nan 8.360 nan 0.000 0.399 54 S N 2.959 118.673 115.700 0.023 0.000 2.588 54 S HA 0.437 4.907 4.470 -0.000 0.000 0.275 54 S C -0.444 174.165 174.600 0.014 0.000 1.130 54 S CA -0.639 57.575 58.200 0.023 0.000 0.855 54 S CB 1.316 64.559 63.200 0.072 0.000 1.116 54 S HN 0.604 nan 8.310 nan 0.000 0.472 55 K N 1.949 122.340 120.400 -0.015 0.000 2.477 55 K HA 0.371 4.691 4.320 -0.000 0.000 0.208 55 K C 1.038 177.623 176.600 -0.024 0.000 1.117 55 K CA 0.029 56.303 56.287 -0.022 0.000 1.039 55 K CB 0.288 32.761 32.500 -0.047 0.000 0.937 55 K HN 0.489 nan 8.250 nan 0.000 0.570 56 I N 0.860 121.404 120.570 -0.043 0.000 2.130 56 I HA -0.106 4.064 4.170 -0.000 0.000 0.232 56 I C 0.625 176.795 176.117 0.088 0.000 1.064 56 I CA 1.140 62.407 61.300 -0.055 0.000 1.338 56 I CB 0.055 37.898 38.000 -0.262 0.000 1.084 56 I HN -0.062 nan 8.210 nan 0.000 0.404 57 T N 0.886 115.538 114.554 0.164 0.000 2.863 57 T HA 0.447 4.797 4.350 -0.000 0.000 0.285 57 T C -1.173 173.658 174.700 0.218 0.000 1.009 57 T CA -0.276 61.981 62.100 0.262 0.000 0.989 57 T CB 2.132 71.225 68.868 0.376 0.000 1.004 57 T HN 0.033 nan 8.240 nan 0.000 0.455 58 F N 3.396 123.365 119.950 0.031 0.000 2.507 58 F HA 0.778 5.305 4.527 -0.000 0.000 0.325 58 F C -1.446 174.351 175.800 -0.004 0.000 1.116 58 F CA -1.008 56.995 58.000 0.005 0.000 0.930 58 F CB 0.864 39.855 39.000 -0.015 0.000 1.146 58 F HN 0.435 nan 8.300 nan 0.000 0.447 59 I N 5.134 125.074 120.570 -1.050 0.000 2.533 59 I HA 0.267 4.437 4.170 -0.000 0.000 0.290 59 I C -1.554 173.992 176.117 -0.951 0.000 1.056 59 I CA -0.733 60.122 61.300 -0.741 0.000 1.057 59 I CB 2.058 39.813 38.000 -0.407 0.000 1.240 59 I HN 0.484 nan 8.210 nan 0.000 0.423 60 D N 4.625 124.721 120.400 -0.507 0.000 2.454 60 D HA 0.279 4.919 4.640 -0.000 0.000 0.247 60 D C 0.901 177.138 176.300 -0.106 0.000 1.129 60 D CA -0.340 53.507 54.000 -0.256 0.000 0.877 60 D CB 1.949 42.741 40.800 -0.013 0.000 1.082 60 D HN 0.712 nan 8.370 nan 0.000 0.537 61 G N 3.184 111.899 108.800 -0.142 0.000 2.514 61 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 61 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 61 G C 1.062 175.960 174.900 -0.004 0.000 1.198 61 G CA 0.640 45.684 45.100 -0.093 0.000 0.780 61 G HN 0.487 nan 8.290 nan 0.000 0.565 62 D N 0.446 120.830 120.400 -0.026 0.000 2.218 62 D HA -0.041 4.599 4.640 -0.000 0.000 0.204 62 D C 2.190 178.471 176.300 -0.031 0.000 0.976 62 D CA 0.646 54.636 54.000 -0.016 0.000 0.853 62 D CB -0.016 40.786 40.800 0.003 0.000 0.939 62 D HN 0.259 nan 8.370 nan 0.000 0.481 63 E N -0.224 119.961 120.200 -0.026 0.000 2.474 63 E HA 0.103 4.453 4.350 -0.000 0.000 0.194 63 E C 1.060 177.593 176.600 -0.112 0.000 1.041 63 E CA 0.218 56.609 56.400 -0.014 0.000 0.874 63 E CB 0.297 30.017 29.700 0.035 0.000 0.914 63 E HN 0.246 nan 8.360 nan 0.000 0.498 64 G N 2.052 110.711 108.800 -0.236 0.000 2.295 64 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.287 64 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.287 64 G C 0.073 174.796 174.900 -0.295 0.000 1.055 64 G CA 0.121 44.891 45.100 -0.551 0.000 0.922 64 G HN 0.117 nan 8.290 nan 0.000 0.503 65 I N -0.009 120.512 120.570 -0.082 0.000 2.378 65 I HA 0.612 4.782 4.170 -0.000 0.000 0.291 65 I C -0.106 176.013 176.117 0.003 0.000 0.992 65 I CA -1.488 59.801 61.300 -0.020 0.000 1.154 65 I CB 1.536 39.577 38.000 0.069 0.000 1.315 65 I HN 0.156 nan 8.210 nan 0.000 0.448 66 L N 8.266 129.470 121.223 -0.032 0.000 2.404 66 L HA 0.591 4.931 4.340 -0.000 0.000 0.272 66 L C -1.403 175.397 176.870 -0.117 0.000 0.980 66 L CA -0.140 54.663 54.840 -0.062 0.000 0.836 66 L CB 1.327 43.346 42.059 -0.067 0.000 1.238 66 L HN 0.390 nan 8.230 nan 0.000 0.408 67 L N 4.513 125.685 121.223 -0.085 0.000 2.342 67 L HA 0.605 4.945 4.340 -0.000 0.000 0.271 67 L C -0.897 175.899 176.870 -0.124 0.000 1.008 67 L CA -0.899 53.918 54.840 -0.038 0.000 0.818 67 L CB 1.845 43.981 42.059 0.128 0.000 1.296 67 L HN 0.516 nan 8.230 nan 0.000 0.427 68 H N 4.136 123.276 119.070 0.116 0.000 2.970 68 H HA 0.362 4.918 4.556 0.000 0.000 0.315 68 H C -0.384 174.975 175.328 0.052 0.000 0.992 68 H CA -0.634 55.471 56.048 0.096 0.000 1.363 68 H CB 1.439 31.269 29.762 0.113 0.000 1.532 68 H HN 0.464 nan 8.280 nan 0.000 0.514 69 R N 1.809 122.359 120.500 0.084 0.000 3.641 69 R HA -0.206 4.134 4.340 -0.000 0.000 0.286 69 R C 1.121 177.197 176.300 -0.374 0.000 1.153 69 R CA 0.954 56.985 56.100 -0.115 0.000 0.775 69 R CB -2.187 28.066 30.300 -0.078 0.000 1.215 69 R HN 1.150 nan 8.270 nan 0.000 0.474 70 G N -1.194 107.478 108.800 -0.213 0.000 2.268 70 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.240 70 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.240 70 G C 0.246 175.033 174.900 -0.189 0.000 1.010 70 G CA 0.215 45.156 45.100 -0.264 0.000 0.618 70 G HN 0.313 nan 8.290 nan 0.000 0.516 71 F N 2.748 122.725 119.950 0.044 0.000 2.472 71 F HA 0.445 4.971 4.527 -0.000 0.000 0.364 71 F C -1.602 174.214 175.800 0.026 0.000 1.090 71 F CA -2.092 55.929 58.000 0.035 0.000 1.188 71 F CB 0.972 39.999 39.000 0.045 0.000 1.105 71 F HN -0.114 nan 8.300 nan 0.000 0.536 72 P HA -0.071 nan 4.420 nan 0.000 0.265 72 P C 0.808 178.151 177.300 0.072 0.000 1.193 72 P CA 0.054 63.208 63.100 0.089 0.000 0.765 72 P CB 0.706 32.447 31.700 0.068 0.000 0.823 73 I N 3.119 123.692 120.570 0.005 0.000 2.264 73 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 73 I C 1.264 177.390 176.117 0.015 0.000 1.111 73 I CA 1.954 63.260 61.300 0.010 0.000 1.382 73 I CB -0.577 37.386 38.000 -0.062 0.000 1.060 73 I HN 0.274 nan 8.210 nan 0.000 0.418 74 D N -0.018 120.379 120.400 -0.005 0.000 2.144 74 D HA -0.202 4.438 4.640 -0.000 0.000 0.199 74 D C 2.216 178.514 176.300 -0.003 0.000 0.984 74 D CA 1.143 55.136 54.000 -0.012 0.000 0.834 74 D CB -0.190 40.598 40.800 -0.021 0.000 0.955 74 D HN 0.534 nan 8.370 nan 0.000 0.465 75 Q N -0.405 119.401 119.800 0.010 0.000 2.123 75 Q HA -0.007 4.333 4.340 -0.000 0.000 0.199 75 Q C 2.339 178.327 176.000 -0.021 0.000 0.966 75 Q CA 0.565 56.366 55.803 -0.003 0.000 0.845 75 Q CB 0.099 28.846 28.738 0.015 0.000 0.907 75 Q HN 0.325 nan 8.270 nan 0.000 0.439 76 L N -0.280 120.947 121.223 0.007 0.000 2.072 76 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 76 L C 2.435 179.310 176.870 0.009 0.000 1.079 76 L CA 0.857 55.696 54.840 -0.001 0.000 0.752 76 L CB -0.489 41.611 42.059 0.068 0.000 0.906 76 L HN 0.171 nan 8.230 nan 0.000 0.436 77 A N -0.727 122.107 122.820 0.023 0.000 2.015 77 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 77 A C 2.306 179.896 177.584 0.011 0.000 1.163 77 A CA 2.107 54.159 52.037 0.025 0.000 0.646 77 A CB -0.604 18.407 19.000 0.017 0.000 0.806 77 A HN 0.373 nan 8.150 nan 0.000 0.448 78 T N -0.390 114.161 114.554 -0.005 0.000 2.901 78 T HA -0.018 4.332 4.350 -0.000 0.000 0.252 78 T C 1.027 175.716 174.700 -0.020 0.000 1.035 78 T CA 1.244 63.337 62.100 -0.012 0.000 1.142 78 T CB -0.138 68.719 68.868 -0.019 0.000 0.869 78 T HN 0.470 nan 8.240 nan 0.000 0.442 79 D N 0.588 120.967 120.400 -0.036 0.000 2.369 79 D HA 0.259 4.899 4.640 -0.000 0.000 0.211 79 D C 0.935 177.192 176.300 -0.071 0.000 1.077 79 D CA 0.143 54.111 54.000 -0.055 0.000 0.842 79 D CB 0.558 41.315 40.800 -0.072 0.000 0.947 79 D HN 0.223 nan 8.370 nan 0.000 0.509 80 S N 0.123 115.788 115.700 -0.058 0.000 2.721 80 S HA 0.494 4.964 4.470 -0.000 0.000 0.296 80 S C -0.602 173.992 174.600 -0.009 0.000 1.093 80 S CA -0.683 57.479 58.200 -0.063 0.000 0.959 80 S CB 1.206 64.359 63.200 -0.077 0.000 1.301 80 S HN 0.303 nan 8.310 nan 0.000 0.550 81 N N -1.145 117.567 118.700 0.020 0.000 2.647 81 N HA 0.231 4.971 4.740 -0.000 0.000 0.266 81 N C -0.124 175.453 175.510 0.112 0.000 1.373 81 N CA -0.614 52.489 53.050 0.090 0.000 0.807 81 N CB 0.608 39.167 38.487 0.119 0.000 1.513 81 N HN 0.548 nan 8.380 nan 0.000 0.505 82 Y N 0.821 121.122 120.300 0.003 0.000 2.128 82 Y HA -0.056 4.494 4.550 -0.000 0.000 0.284 82 Y C 2.096 177.957 175.900 -0.066 0.000 1.154 82 Y CA 1.570 59.614 58.100 -0.094 0.000 1.149 82 Y CB -0.206 38.098 38.460 -0.260 0.000 0.976 82 Y HN 0.556 nan 8.280 nan 0.000 0.505 83 L N -0.118 121.097 121.223 -0.012 0.000 2.056 83 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 83 L C 2.528 179.505 176.870 0.179 0.000 1.078 83 L CA 1.917 56.798 54.840 0.069 0.000 0.749 83 L CB -0.586 41.618 42.059 0.242 0.000 0.901 83 L HN 0.309 nan 8.230 nan 0.000 0.433 84 E N 0.013 120.362 120.200 0.248 0.000 2.110 84 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 84 E C 2.182 178.805 176.600 0.039 0.000 0.988 84 E CA 1.188 57.702 56.400 0.190 0.000 0.804 84 E CB 0.184 29.915 29.700 0.051 0.000 0.745 84 E HN 0.243 nan 8.360 nan 0.000 0.458 85 V N 0.289 120.170 119.914 -0.056 0.000 2.515 85 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 85 V C 2.387 178.360 176.094 -0.201 0.000 1.058 85 V CA 1.394 63.627 62.300 -0.111 0.000 1.064 85 V CB -0.260 31.491 31.823 -0.121 0.000 0.675 85 V HN 0.550 nan 8.190 nan 0.000 0.461 86 C N -1.104 118.010 119.300 -0.311 0.000 2.440 86 C HA -0.156 4.304 4.460 -0.000 0.000 0.278 86 C C 2.576 177.429 174.990 -0.229 0.000 1.295 86 C CA 0.995 59.832 59.018 -0.302 0.000 1.738 86 C CB -0.970 26.606 27.740 -0.274 0.000 1.987 86 C HN 0.693 nan 8.230 nan 0.000 0.492 87 Y N 1.557 121.621 120.300 -0.393 0.000 2.145 87 Y HA -0.146 4.404 4.550 -0.000 0.000 0.286 87 Y C 2.196 177.899 175.900 -0.328 0.000 1.145 87 Y CA 1.557 59.257 58.100 -0.666 0.000 1.148 87 Y CB -0.401 37.675 38.460 -0.641 0.000 0.981 87 Y HN 0.269 nan 8.280 nan 0.000 0.507 88 I N -0.369 120.211 120.570 0.016 0.000 2.127 88 I HA -0.377 3.793 4.170 -0.000 0.000 0.241 88 I C 2.368 178.448 176.117 -0.062 0.000 1.075 88 I CA 1.619 62.959 61.300 0.067 0.000 1.334 88 I CB -0.597 37.502 38.000 0.164 0.000 1.040 88 I HN 0.242 nan 8.210 nan 0.000 0.405 89 L N 0.097 121.250 121.223 -0.116 0.000 2.012 89 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 89 L C 2.471 179.236 176.870 -0.175 0.000 1.073 89 L CA 1.507 56.258 54.840 -0.148 0.000 0.748 89 L CB -0.479 41.462 42.059 -0.196 0.000 0.891 89 L HN 0.289 nan 8.230 nan 0.000 0.431 90 L N -0.810 120.271 121.223 -0.238 0.000 2.240 90 L HA -0.078 4.262 4.340 -0.000 0.000 0.211 90 L C 1.807 178.499 176.870 -0.296 0.000 1.106 90 L CA 0.673 55.365 54.840 -0.246 0.000 0.793 90 L CB -0.282 41.617 42.059 -0.265 0.000 0.927 90 L HN 0.367 nan 8.230 nan 0.000 0.446 91 N N -0.942 117.511 118.700 -0.411 0.000 2.273 91 N HA 0.093 4.833 4.740 -0.000 0.000 0.192 91 N C 1.425 176.828 175.510 -0.177 0.000 1.132 91 N CA 1.029 53.849 53.050 -0.382 0.000 0.887 91 N CB 1.462 39.467 38.487 -0.803 0.000 1.048 91 N HN 0.296 nan 8.380 nan 0.000 0.490 92 G N 0.760 109.491 108.800 -0.116 0.000 2.217 92 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.246 92 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.246 92 G C -0.101 174.816 174.900 0.028 0.000 0.990 92 G CA 0.123 45.195 45.100 -0.047 0.000 0.627 92 G HN 0.306 nan 8.290 nan 0.000 0.522 93 E N 0.066 120.337 120.200 0.119 0.000 2.429 93 E HA 0.408 4.758 4.350 -0.000 0.000 0.276 93 E C -0.140 176.659 176.600 0.331 0.000 0.953 93 E CA -0.767 55.773 56.400 0.233 0.000 0.787 93 E CB 1.282 31.082 29.700 0.167 0.000 1.307 93 E HN 0.563 nan 8.360 nan 0.000 0.458 94 K N 0.862 121.446 120.400 0.307 0.000 2.295 94 K HA 0.358 4.678 4.320 -0.000 0.000 0.270 94 K C -2.200 174.427 176.600 0.044 0.000 1.011 94 K CA -1.196 55.159 56.287 0.113 0.000 0.953 94 K CB -0.020 32.436 32.500 -0.074 0.000 0.956 94 K HN 0.122 nan 8.250 nan 0.000 0.477 95 P HA 0.057 nan 4.420 nan 0.000 0.281 95 P C -0.622 176.543 177.300 -0.224 0.000 1.249 95 P CA -0.418 62.399 63.100 -0.472 0.000 0.810 95 P CB 1.006 32.007 31.700 -1.164 0.000 1.008 96 T N 1.655 116.117 114.554 -0.155 0.000 2.899 96 T HA 0.010 4.360 4.350 -0.000 0.000 0.295 96 T C 1.409 176.070 174.700 -0.065 0.000 1.033 96 T CA 0.135 62.193 62.100 -0.071 0.000 1.084 96 T CB 0.602 69.458 68.868 -0.020 0.000 0.979 96 T HN 0.421 nan 8.240 nan 0.000 0.532 97 Q N 1.696 121.473 119.800 -0.038 0.000 2.152 97 Q HA -0.202 4.138 4.340 -0.000 0.000 0.206 97 Q C 2.125 178.158 176.000 0.055 0.000 0.985 97 Q CA 2.322 58.124 55.803 -0.002 0.000 0.863 97 Q CB -0.184 28.548 28.738 -0.010 0.000 0.904 97 Q HN 0.886 nan 8.270 nan 0.000 0.422 98 E N -0.854 119.366 120.200 0.035 0.000 2.107 98 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 98 E C 1.978 178.616 176.600 0.063 0.000 0.982 98 E CA 1.121 57.552 56.400 0.052 0.000 0.809 98 E CB -0.336 29.388 29.700 0.041 0.000 0.756 98 E HN 0.494 nan 8.360 nan 0.000 0.459 99 Q N -0.195 119.623 119.800 0.029 0.000 2.079 99 Q HA -0.176 4.164 4.340 -0.000 0.000 0.200 99 Q C 1.971 177.968 176.000 -0.005 0.000 0.974 99 Q CA 1.613 57.429 55.803 0.022 0.000 0.840 99 Q CB -0.323 28.379 28.738 -0.059 0.000 0.898 99 Q HN 0.426 nan 8.270 nan 0.000 0.430 100 Y N 2.114 122.284 120.300 -0.216 0.000 2.145 100 Y HA -0.244 4.306 4.550 0.000 0.000 0.286 100 Y C 1.679 177.630 175.900 0.086 0.000 1.145 100 Y CA 1.751 59.772 58.100 -0.133 0.000 1.148 100 Y CB -0.068 38.294 38.460 -0.163 0.000 0.981 100 Y HN 0.069 nan 8.280 nan 0.000 0.507 101 D N 0.232 120.729 120.400 0.163 0.000 2.182 101 D HA -0.211 4.429 4.640 -0.000 0.000 0.201 101 D C 2.019 178.341 176.300 0.036 0.000 0.986 101 D CA 1.597 55.647 54.000 0.083 0.000 0.847 101 D CB -0.314 40.565 40.800 0.130 0.000 0.942 101 D HN 0.648 nan 8.370 nan 0.000 0.467 102 E N -0.372 119.879 120.200 0.085 0.000 2.047 102 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 102 E C 2.045 178.729 176.600 0.140 0.000 0.987 102 E CA 0.384 56.844 56.400 0.099 0.000 0.799 102 E CB -0.196 29.580 29.700 0.126 0.000 0.752 102 E HN 0.147 nan 8.360 nan 0.000 0.449 103 F N 2.244 122.229 119.950 0.058 0.000 2.095 103 F HA -0.212 4.315 4.527 0.000 0.000 0.298 103 F C 2.387 178.230 175.800 0.073 0.000 1.104 103 F CA 2.107 60.206 58.000 0.166 0.000 1.232 103 F CB -0.272 38.875 39.000 0.246 0.000 0.987 103 F HN -0.085 nan 8.300 nan 0.000 0.475 104 K N -0.568 119.789 120.400 -0.072 0.000 2.009 104 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 104 K C 2.022 178.568 176.600 -0.091 0.000 1.049 104 K CA 2.129 58.308 56.287 -0.180 0.000 0.929 104 K CB -0.556 31.757 32.500 -0.312 0.000 0.714 104 K HN 0.264 nan 8.250 nan 0.000 0.440 105 T N 0.583 115.104 114.554 -0.055 0.000 2.635 105 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 105 T C 1.829 176.498 174.700 -0.051 0.000 1.040 105 T CA 2.182 64.259 62.100 -0.038 0.000 1.156 105 T CB -0.581 68.274 68.868 -0.021 0.000 0.863 105 T HN 0.405 nan 8.240 nan 0.000 0.430 106 T N 1.757 116.268 114.554 -0.072 0.000 2.684 106 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 106 T C 2.175 176.893 174.700 0.029 0.000 1.036 106 T CA 1.111 63.157 62.100 -0.090 0.000 1.148 106 T CB -0.623 68.012 68.868 -0.387 0.000 0.863 106 T HN 0.151 nan 8.240 nan 0.000 0.436 107 V N 2.219 122.126 119.914 -0.011 0.000 2.332 107 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 107 V C 3.040 179.173 176.094 0.066 0.000 1.055 107 V CA 2.267 64.600 62.300 0.055 0.000 1.038 107 V CB -1.345 30.434 31.823 -0.073 0.000 0.651 107 V HN 0.774 nan 8.190 nan 0.000 0.450 108 T N -1.391 113.171 114.554 0.014 0.000 2.857 108 T HA -0.199 4.151 4.350 -0.000 0.000 0.266 108 T C 1.914 176.581 174.700 -0.056 0.000 1.048 108 T CA 1.061 63.160 62.100 -0.001 0.000 1.139 108 T CB -0.427 68.438 68.868 -0.005 0.000 0.874 108 T HN 0.421 nan 8.240 nan 0.000 0.455 109 R N 0.485 120.906 120.500 -0.132 0.000 2.285 109 R HA 0.008 4.348 4.340 -0.000 0.000 0.213 109 R C 1.052 177.013 176.300 -0.565 0.000 1.068 109 R CA 1.002 56.890 56.100 -0.352 0.000 1.004 109 R CB -0.168 29.843 30.300 -0.483 0.000 0.873 109 R HN 0.644 nan 8.270 nan 0.000 0.467 110 H N -1.096 117.965 119.070 -0.016 0.000 2.510 110 H HA 0.112 4.668 4.556 -0.000 0.000 0.266 110 H C 1.056 176.387 175.328 0.005 0.000 1.146 110 H CA 0.261 56.303 56.048 -0.009 0.000 0.993 110 H CB 0.835 30.584 29.762 -0.023 0.000 1.727 110 H HN 0.179 nan 8.280 nan 0.000 0.590 111 T N -2.243 112.348 114.554 0.061 0.000 3.055 111 T HA 0.071 4.421 4.350 -0.000 0.000 0.265 111 T C 1.046 175.777 174.700 0.053 0.000 1.111 111 T CA 0.153 62.283 62.100 0.050 0.000 1.118 111 T CB 0.239 69.120 68.868 0.021 0.000 0.909 111 T HN 0.085 nan 8.240 nan 0.000 0.501 112 M N 1.987 121.629 119.600 0.069 0.000 2.233 112 M HA 0.432 4.912 4.480 -0.000 0.000 0.350 112 M C -0.308 176.066 176.300 0.125 0.000 1.176 112 M CA -0.959 54.403 55.300 0.103 0.000 1.150 112 M CB 0.832 33.495 32.600 0.106 0.000 1.530 112 M HN 0.237 nan 8.290 nan 0.000 0.459 113 I N -1.000 119.641 120.570 0.118 0.000 2.392 113 I HA 0.363 4.533 4.170 -0.000 0.000 0.295 113 I C 0.019 176.238 176.117 0.171 0.000 0.985 113 I CA -0.570 60.823 61.300 0.156 0.000 1.221 113 I CB 0.725 38.768 38.000 0.072 0.000 1.366 113 I HN 0.548 nan 8.210 nan 0.000 0.467 114 H N 3.497 122.620 119.070 0.088 0.000 3.173 114 H HA -0.092 4.464 4.556 -0.000 0.000 0.311 114 H C 1.312 176.632 175.328 -0.013 0.000 0.972 114 H CA 1.170 57.221 56.048 0.006 0.000 1.384 114 H CB 0.779 30.451 29.762 -0.149 0.000 1.349 114 H HN 0.902 nan 8.280 nan 0.000 0.582 115 E N 2.997 123.237 120.200 0.067 0.000 2.219 115 E HA -0.349 4.001 4.350 -0.000 0.000 0.198 115 E C 1.643 178.384 176.600 0.235 0.000 0.998 115 E CA 1.426 57.908 56.400 0.138 0.000 0.818 115 E CB 0.101 29.837 29.700 0.060 0.000 0.741 115 E HN 0.754 nan 8.360 nan 0.000 0.477 116 Q N 0.524 120.596 119.800 0.452 0.000 2.230 116 Q HA -0.010 4.330 4.340 -0.000 0.000 0.202 116 Q C 1.869 177.922 176.000 0.089 0.000 0.963 116 Q CA 1.070 57.067 55.803 0.323 0.000 0.866 116 Q CB -0.061 28.939 28.738 0.437 0.000 0.931 116 Q HN 0.478 nan 8.270 nan 0.000 0.452 117 I N -0.563 119.879 120.570 -0.213 0.000 2.394 117 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 117 I C 1.795 177.945 176.117 0.056 0.000 1.136 117 I CA 1.267 62.310 61.300 -0.429 0.000 1.425 117 I CB -0.341 37.325 38.000 -0.556 0.000 1.079 117 I HN 0.145 nan 8.210 nan 0.000 0.425 118 T N 0.644 115.299 114.554 0.168 0.000 2.720 118 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 118 T C 2.019 176.957 174.700 0.398 0.000 1.037 118 T CA 1.121 63.403 62.100 0.304 0.000 1.144 118 T CB -0.156 68.853 68.868 0.236 0.000 0.864 118 T HN 0.189 nan 8.240 nan 0.000 0.444 119 R N 0.950 121.640 120.500 0.317 0.000 2.091 119 R HA 0.050 4.390 4.340 -0.000 0.000 0.238 119 R C 2.285 178.754 176.300 0.281 0.000 1.136 119 R CA 0.715 57.016 56.100 0.335 0.000 0.959 119 R CB -1.474 28.963 30.300 0.229 0.000 0.856 119 R HN 0.321 nan 8.270 nan 0.000 0.437 120 L N 0.345 121.687 121.223 0.198 0.000 2.081 120 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 120 L C 1.985 178.928 176.870 0.121 0.000 1.080 120 L CA 1.515 56.425 54.840 0.117 0.000 0.754 120 L CB -0.673 41.414 42.059 0.047 0.000 0.893 120 L HN -0.003 nan 8.230 nan 0.000 0.433 121 F N -0.683 119.257 119.950 -0.017 0.000 2.120 121 F HA -0.276 4.251 4.527 -0.000 0.000 0.300 121 F C 2.564 178.105 175.800 -0.431 0.000 1.095 121 F CA 1.872 59.712 58.000 -0.266 0.000 1.249 121 F CB -0.525 38.222 39.000 -0.422 0.000 0.995 121 F HN 0.283 nan 8.300 nan 0.000 0.480 122 H N -1.143 118.018 119.070 0.152 0.000 2.546 122 H HA 0.120 4.676 4.556 0.000 0.000 0.277 122 H C 2.112 177.554 175.328 0.190 0.000 1.004 122 H CA 0.950 57.131 56.048 0.222 0.000 1.231 122 H CB -0.258 29.636 29.762 0.220 0.000 1.382 122 H HN 0.280 nan 8.280 nan 0.000 0.580 123 A N 0.373 123.297 122.820 0.173 0.000 2.169 123 A HA 0.087 4.407 4.320 -0.000 0.000 0.212 123 A C 0.557 178.101 177.584 -0.066 0.000 1.153 123 A CA -0.152 51.901 52.037 0.027 0.000 0.756 123 A CB -0.310 18.636 19.000 -0.089 0.000 0.813 123 A HN 0.030 nan 8.150 nan 0.000 0.471 124 F N 0.550 120.513 119.950 0.022 0.000 2.380 124 F HA 0.401 4.928 4.527 0.000 0.000 0.325 124 F C 1.132 177.050 175.800 0.197 0.000 1.136 124 F CA -0.397 57.630 58.000 0.044 0.000 1.171 124 F CB 0.751 39.715 39.000 -0.060 0.000 1.230 124 F HN 0.036 nan 8.300 nan 0.000 0.554 125 R N 1.470 122.188 120.500 0.363 0.000 2.582 125 R HA 0.229 4.569 4.340 -0.000 0.000 0.271 125 R C 1.102 177.607 176.300 0.340 0.000 1.078 125 R CA -0.687 55.580 56.100 0.278 0.000 1.127 125 R CB 0.595 31.003 30.300 0.180 0.000 1.038 125 R HN 0.540 nan 8.270 nan 0.000 0.500 126 R N 1.490 122.100 120.500 0.184 0.000 2.189 126 R HA -0.102 4.238 4.340 -0.000 0.000 0.218 126 R C 0.834 177.162 176.300 0.047 0.000 1.074 126 R CA 1.353 57.468 56.100 0.025 0.000 0.991 126 R CB -0.150 30.072 30.300 -0.130 0.000 0.883 126 R HN 0.728 nan 8.270 nan 0.000 0.457 127 D N -0.575 119.869 120.400 0.074 0.000 2.340 127 D HA -0.006 4.634 4.640 -0.000 0.000 0.220 127 D C 0.068 176.425 176.300 0.095 0.000 1.039 127 D CA -0.056 53.979 54.000 0.058 0.000 0.866 127 D CB -0.030 40.798 40.800 0.047 0.000 0.913 127 D HN -0.257 nan 8.370 nan 0.000 0.523 128 S N -0.119 115.672 115.700 0.152 0.000 2.568 128 S HA -0.016 4.454 4.470 -0.000 0.000 0.282 128 S C 0.021 174.720 174.600 0.165 0.000 1.338 128 S CA -0.450 57.859 58.200 0.182 0.000 1.045 128 S CB 0.181 63.521 63.200 0.234 0.000 0.873 128 S HN 0.477 nan 8.310 nan 0.000 0.516 129 H N 3.055 122.170 119.070 0.076 0.000 2.886 129 H HA 0.104 4.660 4.556 -0.000 0.000 0.329 129 H C -1.762 173.519 175.328 -0.078 0.000 1.044 129 H CA -1.579 54.490 56.048 0.035 0.000 1.456 129 H CB 0.686 30.529 29.762 0.135 0.000 1.464 129 H HN 0.317 nan 8.280 nan 0.000 0.573 130 P HA -0.232 nan 4.420 nan 0.000 0.216 130 P C 1.396 178.645 177.300 -0.084 0.000 1.150 130 P CA 1.208 64.346 63.100 0.065 0.000 0.843 130 P CB 0.120 31.857 31.700 0.061 0.000 0.787 131 M N -0.573 118.958 119.600 -0.116 0.000 2.159 131 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 131 M C 1.908 177.644 176.300 -0.940 0.000 1.063 131 M CA 1.774 56.613 55.300 -0.768 0.000 1.110 131 M CB -1.129 30.587 32.600 -1.473 0.000 1.374 131 M HN -0.151 nan 8.290 nan 0.000 0.411 132 A N -1.320 121.043 122.820 -0.761 0.000 1.929 132 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 132 A C 2.128 179.520 177.584 -0.320 0.000 1.176 132 A CA 1.668 53.493 52.037 -0.353 0.000 0.628 132 A CB -1.024 17.990 19.000 0.022 0.000 0.816 132 A HN 0.347 nan 8.150 nan 0.000 0.444 133 V N -0.649 119.014 119.914 -0.418 0.000 2.358 133 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 133 V C 2.538 178.242 176.094 -0.651 0.000 1.047 133 V CA 2.212 64.035 62.300 -0.796 0.000 1.035 133 V CB -0.621 30.809 31.823 -0.656 0.000 0.658 133 V HN 0.632 nan 8.190 nan 0.000 0.452 134 M N -0.256 119.095 119.600 -0.416 0.000 2.117 134 M HA -0.177 4.303 4.480 -0.000 0.000 0.262 134 M C 2.115 178.261 176.300 -0.257 0.000 1.065 134 M CA 2.018 57.138 55.300 -0.299 0.000 1.114 134 M CB -0.843 31.615 32.600 -0.236 0.000 1.361 134 M HN 0.406 nan 8.290 nan 0.000 0.408 135 C N -0.443 118.698 119.300 -0.265 0.000 2.453 135 C HA -0.004 4.456 4.460 -0.000 0.000 0.277 135 C C 2.738 177.668 174.990 -0.100 0.000 1.262 135 C CA 0.911 59.840 59.018 -0.148 0.000 1.718 135 C CB -1.986 25.691 27.740 -0.104 0.000 2.031 135 C HN 0.748 nan 8.230 nan 0.000 0.480 136 G N 0.696 109.425 108.800 -0.118 0.000 2.442 136 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.219 136 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.219 136 G C 1.382 176.263 174.900 -0.033 0.000 1.141 136 G CA 0.849 45.966 45.100 0.028 0.000 0.763 136 G HN 0.419 nan 8.290 nan 0.000 0.554 137 I N 1.139 121.559 120.570 -0.251 0.000 2.286 137 I HA -0.069 4.101 4.170 -0.000 0.000 0.245 137 I C 2.862 178.900 176.117 -0.132 0.000 1.104 137 I CA 1.311 62.443 61.300 -0.280 0.000 1.397 137 I CB -1.467 36.195 38.000 -0.562 0.000 1.072 137 I HN 0.105 nan 8.210 nan 0.000 0.417 138 T N 0.938 115.438 114.554 -0.090 0.000 2.746 138 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 138 T C 1.846 176.573 174.700 0.044 0.000 1.039 138 T CA 1.525 63.625 62.100 0.001 0.000 1.142 138 T CB -0.659 68.220 68.868 0.018 0.000 0.866 138 T HN 0.511 nan 8.240 nan 0.000 0.444 139 G N 0.386 109.202 108.800 0.026 0.000 2.625 139 G HA2 0.153 4.113 3.960 -0.000 0.000 0.214 139 G HA3 0.153 4.113 3.960 -0.000 0.000 0.214 139 G C 1.318 176.256 174.900 0.064 0.000 1.132 139 G CA 0.670 45.802 45.100 0.053 0.000 0.782 139 G HN 0.582 nan 8.290 nan 0.000 0.538 140 A N -0.133 122.719 122.820 0.053 0.000 2.348 140 A HA 0.456 4.776 4.320 -0.000 0.000 0.224 140 A C 2.065 179.727 177.584 0.130 0.000 1.227 140 A CA -0.203 51.890 52.037 0.094 0.000 0.885 140 A CB 0.002 19.071 19.000 0.115 0.000 0.933 140 A HN 0.284 nan 8.150 nan 0.000 0.506 141 L N -0.687 120.549 121.223 0.020 0.000 2.131 141 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 141 L C 2.912 179.663 176.870 -0.198 0.000 1.092 141 L CA 1.159 55.924 54.840 -0.125 0.000 0.759 141 L CB -0.476 41.398 42.059 -0.309 0.000 0.903 141 L HN 0.445 nan 8.230 nan 0.000 0.435 142 A N 0.085 122.873 122.820 -0.053 0.000 2.015 142 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 142 A C 2.430 180.038 177.584 0.040 0.000 1.163 142 A CA 1.396 53.467 52.037 0.056 0.000 0.646 142 A CB -0.452 18.665 19.000 0.195 0.000 0.806 142 A HN 0.385 nan 8.150 nan 0.000 0.448 143 A N -2.001 120.817 122.820 -0.003 0.000 2.206 143 A HA 0.325 4.645 4.320 -0.000 0.000 0.211 143 A C 1.513 178.869 177.584 -0.381 0.000 1.158 143 A CA 0.850 52.789 52.037 -0.164 0.000 0.761 143 A CB -0.403 18.454 19.000 -0.238 0.000 0.801 143 A HN 0.448 nan 8.150 nan 0.000 0.473 144 F N -2.597 117.203 119.950 -0.250 0.000 2.515 144 F HA 0.232 4.759 4.527 0.000 0.000 0.267 144 F C 0.442 175.955 175.800 -0.479 0.000 0.923 144 F CA -0.049 57.679 58.000 -0.453 0.000 1.107 144 F CB -0.523 38.012 39.000 -0.776 0.000 1.175 144 F HN 0.064 nan 8.300 nan 0.000 0.742 145 Y N 2.411 122.655 120.300 -0.093 0.000 2.990 145 Y HA 0.021 4.571 4.550 0.000 0.000 0.360 145 Y C 1.264 177.091 175.900 -0.122 0.000 1.130 145 Y CA -0.431 57.550 58.100 -0.199 0.000 2.047 145 Y CB -2.020 36.257 38.460 -0.304 0.000 2.189 145 Y HN 0.266 nan 8.280 nan 0.000 0.406 146 H N -2.126 116.985 119.070 0.069 0.000 2.553 146 H HA 0.025 4.581 4.556 -0.000 0.000 0.269 146 H C 0.603 175.981 175.328 0.083 0.000 1.011 146 H CA 0.418 56.509 56.048 0.071 0.000 1.150 146 H CB -0.284 29.481 29.762 0.005 0.000 1.339 146 H HN 0.368 nan 8.280 nan 0.000 0.604 147 D N 0.158 120.530 120.400 -0.046 0.000 2.340 147 D HA -0.006 4.634 4.640 -0.000 0.000 0.217 147 D C 0.318 176.499 176.300 -0.199 0.000 1.081 147 D CA 0.308 54.290 54.000 -0.031 0.000 0.842 147 D CB -0.229 40.521 40.800 -0.083 0.000 0.934 147 D HN 0.410 nan 8.370 nan 0.000 0.511 148 S N -0.282 115.370 115.700 -0.080 0.000 2.598 148 S HA 0.301 4.771 4.470 -0.000 0.000 0.209 148 S C 0.549 175.229 174.600 0.135 0.000 1.029 148 S CA -0.694 57.379 58.200 -0.211 0.000 1.172 148 S CB -0.841 62.331 63.200 -0.046 0.000 1.427 148 S HN 0.143 nan 8.310 nan 0.000 0.418 149 L N -0.084 121.289 121.223 0.250 0.000 2.638 149 L HA 0.342 4.682 4.340 -0.000 0.000 0.232 149 L C -0.486 176.567 176.870 0.305 0.000 1.099 149 L CA -0.170 54.845 54.840 0.292 0.000 0.883 149 L CB -0.158 42.063 42.059 0.269 0.000 1.136 149 L HN 0.268 nan 8.230 nan 0.000 0.492 150 D N 1.792 122.458 120.400 0.443 0.000 2.383 150 D HA 0.036 4.676 4.640 -0.000 0.000 0.245 150 D C 1.540 177.901 176.300 0.100 0.000 1.263 150 D CA 0.080 54.194 54.000 0.191 0.000 0.936 150 D CB 1.378 42.152 40.800 -0.043 0.000 1.053 150 D HN -0.038 nan 8.370 nan 0.000 0.507 151 V N 0.701 120.657 119.914 0.069 0.000 2.720 151 V HA -0.252 3.868 4.120 -0.000 0.000 0.256 151 V C 1.178 177.008 176.094 -0.439 0.000 1.082 151 V CA 1.294 63.510 62.300 -0.139 0.000 1.101 151 V CB -0.776 31.039 31.823 -0.013 0.000 0.693 151 V HN 0.259 nan 8.190 nan 0.000 0.479 152 N N 1.054 119.621 118.700 -0.222 0.000 2.463 152 N HA 0.013 4.753 4.740 -0.000 0.000 0.181 152 N C 0.797 176.199 175.510 -0.180 0.000 1.078 152 N CA 0.475 53.405 53.050 -0.199 0.000 0.902 152 N CB -0.173 38.252 38.487 -0.102 0.000 0.970 152 N HN 0.744 nan 8.380 nan 0.000 0.451 153 N N 1.023 119.609 118.700 -0.190 0.000 2.500 153 N HA 0.141 4.881 4.740 -0.000 0.000 0.236 153 N C -2.086 173.380 175.510 -0.074 0.000 1.022 153 N CA -2.041 50.894 53.050 -0.192 0.000 0.935 153 N CB 1.190 39.386 38.487 -0.485 0.000 1.147 153 N HN -0.159 nan 8.380 nan 0.000 0.512 154 P HA -0.227 nan 4.420 nan 0.000 0.217 154 P C 1.138 178.479 177.300 0.068 0.000 1.151 154 P CA 1.104 64.199 63.100 -0.008 0.000 0.849 154 P CB 0.148 31.839 31.700 -0.015 0.000 0.787 155 R N -1.250 119.303 120.500 0.089 0.000 2.075 155 R HA -0.181 4.159 4.340 -0.000 0.000 0.232 155 R C 2.093 178.524 176.300 0.219 0.000 1.126 155 R CA 1.543 57.728 56.100 0.142 0.000 0.963 155 R CB -0.660 29.728 30.300 0.148 0.000 0.858 155 R HN 0.210 nan 8.270 nan 0.000 0.435 156 H N 0.259 119.362 119.070 0.055 0.000 2.319 156 H HA -0.029 4.527 4.556 -0.000 0.000 0.299 156 H C 2.213 177.604 175.328 0.105 0.000 1.092 156 H CA 1.899 57.994 56.048 0.078 0.000 1.302 156 H CB -0.081 29.724 29.762 0.072 0.000 1.373 156 H HN 0.187 nan 8.280 nan 0.000 0.497 157 R N 0.137 120.788 120.500 0.252 0.000 2.081 157 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 157 R C 2.281 178.732 176.300 0.251 0.000 1.131 157 R CA 1.527 57.802 56.100 0.291 0.000 0.960 157 R CB -0.149 30.240 30.300 0.148 0.000 0.856 157 R HN 0.487 nan 8.270 nan 0.000 0.436 158 E N 0.978 121.300 120.200 0.204 0.000 2.072 158 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 158 E C 1.942 178.719 176.600 0.295 0.000 0.985 158 E CA 0.942 57.491 56.400 0.249 0.000 0.801 158 E CB 0.013 29.859 29.700 0.244 0.000 0.750 158 E HN 0.276 nan 8.360 nan 0.000 0.452 159 I N 0.846 121.523 120.570 0.179 0.000 2.202 159 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 159 I C 2.562 178.729 176.117 0.082 0.000 1.091 159 I CA 0.976 62.335 61.300 0.098 0.000 1.368 159 I CB -0.341 37.666 38.000 0.012 0.000 1.058 159 I HN 0.202 nan 8.210 nan 0.000 0.410 160 A N 0.798 123.646 122.820 0.048 0.000 1.902 160 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 160 A C 2.545 180.051 177.584 -0.129 0.000 1.181 160 A CA 1.870 53.848 52.037 -0.099 0.000 0.623 160 A CB -0.829 17.984 19.000 -0.313 0.000 0.818 160 A HN 0.434 nan 8.150 nan 0.000 0.443 161 A N -0.950 121.850 122.820 -0.033 0.000 1.851 161 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 161 A C 1.974 179.508 177.584 -0.084 0.000 1.195 161 A CA 1.667 53.666 52.037 -0.063 0.000 0.622 161 A CB -0.878 18.115 19.000 -0.012 0.000 0.831 161 A HN 0.460 nan 8.150 nan 0.000 0.444 162 F N -0.135 119.795 119.950 -0.033 0.000 2.161 162 F HA -0.148 4.379 4.527 0.000 0.000 0.300 162 F C 2.591 178.348 175.800 -0.071 0.000 1.089 162 F CA 1.852 59.810 58.000 -0.069 0.000 1.282 162 F CB -0.256 38.672 39.000 -0.120 0.000 1.010 162 F HN 0.120 nan 8.300 nan 0.000 0.485 163 R N -0.150 120.404 120.500 0.090 0.000 2.096 163 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 163 R C 2.169 178.506 176.300 0.061 0.000 1.127 163 R CA 1.316 57.422 56.100 0.009 0.000 0.968 163 R CB -0.582 29.670 30.300 -0.079 0.000 0.861 163 R HN 0.312 nan 8.270 nan 0.000 0.440 164 L N -0.025 121.248 121.223 0.083 0.000 2.005 164 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 164 L C 2.289 179.210 176.870 0.085 0.000 1.072 164 L CA 0.758 55.655 54.840 0.094 0.000 0.744 164 L CB -0.399 41.677 42.059 0.029 0.000 0.895 164 L HN 0.158 nan 8.230 nan 0.000 0.433 165 L N -0.700 120.553 121.223 0.050 0.000 2.042 165 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 165 L C 2.590 179.559 176.870 0.165 0.000 1.076 165 L CA 1.863 56.754 54.840 0.085 0.000 0.749 165 L CB -0.431 41.604 42.059 -0.041 0.000 0.893 165 L HN 0.151 nan 8.230 nan 0.000 0.432 166 S N -0.867 114.910 115.700 0.128 0.000 2.371 166 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 166 S C 1.828 176.479 174.600 0.086 0.000 1.029 166 S CA 1.268 59.547 58.200 0.131 0.000 0.978 166 S CB -0.161 63.125 63.200 0.144 0.000 0.833 166 S HN 0.454 nan 8.310 nan 0.000 0.466 167 K N 0.541 120.986 120.400 0.074 0.000 2.262 167 K HA 0.203 4.523 4.320 -0.000 0.000 0.200 167 K C 1.915 178.541 176.600 0.044 0.000 1.049 167 K CA 0.350 56.668 56.287 0.051 0.000 0.979 167 K CB -0.114 32.415 32.500 0.049 0.000 0.773 167 K HN 0.206 nan 8.250 nan 0.000 0.474 168 M N 0.839 120.480 119.600 0.068 0.000 2.106 168 M HA -0.116 4.364 4.480 -0.000 0.000 0.259 168 M C -0.886 175.419 176.300 0.008 0.000 1.068 168 M CA 1.850 57.183 55.300 0.055 0.000 1.100 168 M CB -1.945 30.707 32.600 0.087 0.000 1.351 168 M HN -0.062 nan 8.290 nan 0.000 0.404 169 P HA -0.066 nan 4.420 nan 0.000 0.216 169 P C 1.518 178.838 177.300 0.034 0.000 1.153 169 P CA 1.468 64.526 63.100 -0.069 0.000 0.848 169 P CB -0.301 31.229 31.700 -0.284 0.000 0.787 170 T N -0.473 114.060 114.554 -0.035 0.000 2.684 170 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 170 T C 1.796 176.415 174.700 -0.134 0.000 1.036 170 T CA 1.378 63.423 62.100 -0.091 0.000 1.148 170 T CB -0.802 68.017 68.868 -0.082 0.000 0.863 170 T HN 0.090 nan 8.240 nan 0.000 0.436 171 M N 1.024 120.589 119.600 -0.059 0.000 2.067 171 M HA -0.103 4.377 4.480 -0.000 0.000 0.260 171 M C 2.560 178.850 176.300 -0.016 0.000 1.069 171 M CA 1.934 57.228 55.300 -0.011 0.000 1.117 171 M CB -0.391 32.234 32.600 0.043 0.000 1.334 171 M HN 0.318 nan 8.290 nan 0.000 0.407 172 A N 0.321 123.150 122.820 0.015 0.000 1.873 172 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 172 A C 2.302 179.922 177.584 0.059 0.000 1.193 172 A CA 2.318 54.388 52.037 0.055 0.000 0.629 172 A CB -1.383 17.672 19.000 0.092 0.000 0.826 172 A HN 0.684 nan 8.150 nan 0.000 0.447 173 A N -0.912 121.936 122.820 0.048 0.000 1.933 173 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 173 A C 2.243 179.721 177.584 -0.176 0.000 1.175 173 A CA 1.860 53.828 52.037 -0.114 0.000 0.628 173 A CB -0.544 18.300 19.000 -0.261 0.000 0.814 173 A HN 0.554 nan 8.150 nan 0.000 0.444 174 M N -1.174 118.203 119.600 -0.372 0.000 2.213 174 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 174 M C 2.260 178.326 176.300 -0.390 0.000 1.062 174 M CA 1.143 55.965 55.300 -0.797 0.000 1.105 174 M CB -0.601 30.997 32.600 -1.671 0.000 1.385 174 M HN 0.553 nan 8.290 nan 0.000 0.417 175 C N -0.802 118.445 119.300 -0.089 0.000 2.429 175 C HA -0.196 4.264 4.460 -0.000 0.000 0.277 175 C C 2.620 177.685 174.990 0.125 0.000 1.262 175 C CA 0.765 59.842 59.018 0.097 0.000 1.733 175 C CB -1.020 26.753 27.740 0.054 0.000 2.010 175 C HN 0.573 nan 8.230 nan 0.000 0.483 176 Y N 2.001 122.272 120.300 -0.048 0.000 2.089 176 Y HA -0.196 4.354 4.550 0.000 0.000 0.282 176 Y C 2.464 178.350 175.900 -0.024 0.000 1.139 176 Y CA 1.613 59.675 58.100 -0.063 0.000 1.123 176 Y CB -0.227 38.143 38.460 -0.151 0.000 0.980 176 Y HN 0.063 nan 8.280 nan 0.000 0.493 177 K N -0.028 120.248 120.400 -0.207 0.000 2.074 177 K HA -0.278 4.042 4.320 -0.000 0.000 0.209 177 K C 1.985 178.561 176.600 -0.039 0.000 1.048 177 K CA 1.996 58.164 56.287 -0.199 0.000 0.926 177 K CB -1.202 31.339 32.500 0.068 0.000 0.713 177 K HN 0.552 nan 8.250 nan 0.000 0.444 178 Y N 1.972 122.321 120.300 0.081 0.000 2.242 178 Y HA -0.250 4.300 4.550 -0.000 0.000 0.291 178 Y C 2.567 178.461 175.900 -0.010 0.000 1.137 178 Y CA 1.923 60.094 58.100 0.117 0.000 1.181 178 Y CB -0.094 38.523 38.460 0.262 0.000 0.989 178 Y HN 0.207 nan 8.280 nan 0.000 0.527 179 S N 0.296 116.001 115.700 0.008 0.000 2.402 179 S HA -0.194 4.276 4.470 -0.000 0.000 0.229 179 S C 1.682 176.172 174.600 -0.182 0.000 1.021 179 S CA 1.350 59.508 58.200 -0.070 0.000 0.974 179 S CB -1.115 62.080 63.200 -0.009 0.000 0.800 179 S HN 0.660 nan 8.310 nan 0.000 0.484 180 I N -3.086 117.315 120.570 -0.280 0.000 3.956 180 I HA 0.577 4.747 4.170 -0.000 0.000 0.333 180 I C 1.313 177.288 176.117 -0.236 0.000 1.302 180 I CA 0.134 61.271 61.300 -0.271 0.000 1.122 180 I CB -0.151 37.620 38.000 -0.382 0.000 1.013 180 I HN 0.356 nan 8.210 nan 0.000 0.405 181 G N 1.465 110.108 108.800 -0.261 0.000 2.142 181 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.225 181 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.225 181 G C -0.156 174.625 174.900 -0.198 0.000 1.015 181 G CA -0.099 44.861 45.100 -0.233 0.000 0.716 181 G HN 0.590 nan 8.290 nan 0.000 0.508 182 Q N 0.265 119.941 119.800 -0.207 0.000 2.257 182 Q HA 0.509 4.849 4.340 -0.000 0.000 0.262 182 Q C -2.273 173.621 176.000 -0.178 0.000 0.997 182 Q CA -2.015 53.686 55.803 -0.171 0.000 0.873 182 Q CB 2.442 31.080 28.738 -0.167 0.000 1.312 182 Q HN 0.256 nan 8.270 nan 0.000 0.450 183 P HA 0.047 nan 4.420 nan 0.000 0.271 183 P C -0.892 176.344 177.300 -0.107 0.000 1.218 183 P CA -0.060 62.912 63.100 -0.214 0.000 0.780 183 P CB 0.414 32.029 31.700 -0.141 0.000 0.901 184 F N 0.890 120.720 119.950 -0.200 0.000 2.518 184 F HA 0.095 4.622 4.527 0.000 0.000 0.359 184 F C 0.935 176.532 175.800 -0.338 0.000 1.118 184 F CA -0.571 57.243 58.000 -0.310 0.000 1.287 184 F CB -0.170 38.582 39.000 -0.414 0.000 1.132 184 F HN -0.013 nan 8.300 nan 0.000 0.587 185 V N 4.246 124.078 119.914 -0.137 0.000 2.398 185 V HA 0.249 4.369 4.120 -0.000 0.000 0.286 185 V C -0.477 175.484 176.094 -0.221 0.000 1.026 185 V CA -1.046 61.161 62.300 -0.156 0.000 0.868 185 V CB 0.905 32.659 31.823 -0.115 0.000 0.982 185 V HN 0.444 nan 8.190 nan 0.000 0.443 186 Y N 6.305 126.591 120.300 -0.023 0.000 2.397 186 Y HA 0.288 4.838 4.550 -0.000 0.000 0.335 186 Y C -1.415 174.461 175.900 -0.040 0.000 1.213 186 Y CA -1.749 56.333 58.100 -0.031 0.000 1.391 186 Y CB 0.328 38.778 38.460 -0.017 0.000 1.293 186 Y HN 0.454 nan 8.280 nan 0.000 0.557 187 P HA 0.085 nan 4.420 nan 0.000 0.270 187 P C -0.799 176.536 177.300 0.059 0.000 1.223 187 P CA -0.080 63.047 63.100 0.045 0.000 0.785 187 P CB 0.804 32.518 31.700 0.024 0.000 0.923 188 R N 2.294 122.816 120.500 0.037 0.000 2.393 188 R HA 0.215 4.555 4.340 -0.000 0.000 0.315 188 R C 0.759 177.077 176.300 0.030 0.000 0.952 188 R CA -0.703 55.419 56.100 0.037 0.000 0.842 188 R CB 1.105 31.432 30.300 0.044 0.000 1.163 188 R HN 0.410 nan 8.270 nan 0.000 0.450 189 N N 1.728 120.441 118.700 0.020 0.000 2.453 189 N HA -0.146 4.594 4.740 -0.000 0.000 0.183 189 N C 0.838 176.367 175.510 0.032 0.000 1.041 189 N CA 1.003 54.064 53.050 0.018 0.000 0.900 189 N CB 0.154 38.642 38.487 0.001 0.000 0.961 189 N HN 0.626 nan 8.380 nan 0.000 0.443 190 D N -0.064 120.357 120.400 0.036 0.000 2.347 190 D HA -0.060 4.580 4.640 -0.000 0.000 0.213 190 D C 0.544 176.880 176.300 0.060 0.000 0.985 190 D CA 0.149 54.175 54.000 0.044 0.000 0.879 190 D CB 0.217 41.041 40.800 0.038 0.000 0.919 190 D HN 0.188 nan 8.370 nan 0.000 0.526 191 L N 1.376 122.638 121.223 0.065 0.000 2.344 191 L HA 0.242 4.582 4.340 -0.000 0.000 0.272 191 L C 0.923 177.856 176.870 0.105 0.000 1.035 191 L CA -0.976 53.914 54.840 0.083 0.000 0.807 191 L CB 1.747 43.855 42.059 0.080 0.000 1.237 191 L HN -0.044 nan 8.230 nan 0.000 0.442 192 S N -0.002 115.778 115.700 0.133 0.000 2.600 192 S HA 0.012 4.482 4.470 -0.000 0.000 0.265 192 S C 0.935 175.666 174.600 0.218 0.000 1.325 192 S CA -0.272 58.039 58.200 0.186 0.000 1.002 192 S CB 0.499 63.816 63.200 0.195 0.000 0.921 192 S HN 0.600 nan 8.310 nan 0.000 0.554 193 Y N 1.837 122.226 120.300 0.149 0.000 2.040 193 Y HA -0.266 4.284 4.550 0.000 0.000 0.275 193 Y C 2.629 178.617 175.900 0.147 0.000 1.171 193 Y CA 2.632 60.823 58.100 0.152 0.000 1.123 193 Y CB -1.072 37.513 38.460 0.209 0.000 0.963 193 Y HN 0.840 nan 8.280 nan 0.000 0.493 194 A N -0.172 122.898 122.820 0.416 0.000 1.902 194 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 194 A C 2.434 180.165 177.584 0.244 0.000 1.181 194 A CA 1.770 53.995 52.037 0.315 0.000 0.623 194 A CB -1.708 17.445 19.000 0.254 0.000 0.818 194 A HN 0.636 nan 8.150 nan 0.000 0.443 195 G N -0.059 108.858 108.800 0.196 0.000 2.402 195 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.216 195 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.216 195 G C 1.447 176.425 174.900 0.130 0.000 1.162 195 G CA 1.235 46.433 45.100 0.163 0.000 0.777 195 G HN 0.681 nan 8.290 nan 0.000 0.539 196 N N -0.565 118.194 118.700 0.097 0.000 2.223 196 N HA -0.124 4.616 4.740 -0.000 0.000 0.185 196 N C 1.807 177.314 175.510 -0.005 0.000 1.016 196 N CA 1.144 54.216 53.050 0.036 0.000 0.863 196 N CB -0.286 38.205 38.487 0.006 0.000 0.983 196 N HN 0.261 nan 8.380 nan 0.000 0.429 197 F N 0.862 120.729 119.950 -0.138 0.000 2.128 197 F HA 0.092 4.619 4.527 -0.000 0.000 0.295 197 F C 1.703 177.411 175.800 -0.154 0.000 1.100 197 F CA 1.069 58.955 58.000 -0.190 0.000 1.260 197 F CB -0.420 38.456 39.000 -0.207 0.000 1.009 197 F HN 0.036 nan 8.300 nan 0.000 0.476 198 L N 0.325 121.437 121.223 -0.186 0.000 2.191 198 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 198 L C 2.133 178.872 176.870 -0.219 0.000 1.103 198 L CA 1.582 56.305 54.840 -0.195 0.000 0.769 198 L CB -0.857 41.332 42.059 0.216 0.000 0.908 198 L HN 0.270 nan 8.230 nan 0.000 0.438 199 N N 0.410 119.035 118.700 -0.125 0.000 2.171 199 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 199 N C 1.848 177.182 175.510 -0.293 0.000 1.021 199 N CA 1.319 54.285 53.050 -0.140 0.000 0.854 199 N CB -0.028 38.470 38.487 0.018 0.000 0.994 199 N HN 0.171 nan 8.380 nan 0.000 0.426 200 M N -0.729 118.681 119.600 -0.316 0.000 2.557 200 M HA -0.007 4.473 4.480 -0.000 0.000 0.259 200 M C 1.320 177.363 176.300 -0.428 0.000 1.086 200 M CA 0.597 55.708 55.300 -0.317 0.000 1.096 200 M CB 0.060 32.502 32.600 -0.264 0.000 1.424 200 M HN 0.245 nan 8.290 nan 0.000 0.488 201 M N -1.150 118.034 119.600 -0.693 0.000 2.299 201 M HA 0.060 4.540 4.480 -0.000 0.000 0.264 201 M C 1.487 177.362 176.300 -0.709 0.000 1.095 201 M CA 1.744 56.511 55.300 -0.888 0.000 1.165 201 M CB -0.513 31.082 32.600 -1.676 0.000 1.349 201 M HN 0.236 nan 8.290 nan 0.000 0.446 202 F N -0.947 118.759 119.950 -0.406 0.000 2.717 202 F HA 0.193 4.720 4.527 -0.000 0.000 0.297 202 F C 1.419 176.837 175.800 -0.636 0.000 1.113 202 F CA -0.452 57.253 58.000 -0.492 0.000 1.319 202 F CB 0.044 38.664 39.000 -0.634 0.000 1.097 202 F HN -0.050 nan 8.300 nan 0.000 0.595 203 S N 0.642 116.033 115.700 -0.514 0.000 2.568 203 S HA 0.250 4.720 4.470 -0.000 0.000 0.282 203 S C 0.038 174.577 174.600 -0.101 0.000 1.338 203 S CA 0.274 58.304 58.200 -0.284 0.000 1.045 203 S CB 0.459 63.565 63.200 -0.156 0.000 0.873 203 S HN 0.110 nan 8.310 nan 0.000 0.516 204 T N 5.700 120.247 114.554 -0.013 0.000 2.909 204 T HA 0.450 4.800 4.350 -0.000 0.000 0.299 204 T C -2.048 172.663 174.700 0.019 0.000 1.073 204 T CA -0.995 61.105 62.100 -0.001 0.000 0.999 204 T CB 1.808 70.686 68.868 0.017 0.000 1.098 204 T HN 0.349 nan 8.240 nan 0.000 0.477 205 P HA -0.010 nan 4.420 nan 0.000 0.219 205 P C 1.206 178.519 177.300 0.021 0.000 1.146 205 P CA 0.682 63.791 63.100 0.016 0.000 0.808 205 P CB -0.098 31.605 31.700 0.005 0.000 0.779 206 C N -0.148 119.163 119.300 0.019 0.000 2.397 206 C HA -0.117 4.343 4.460 -0.000 0.000 0.286 206 C C 1.123 176.131 174.990 0.030 0.000 1.308 206 C CA 0.840 59.870 59.018 0.020 0.000 1.805 206 C CB -1.993 25.759 27.740 0.019 0.000 1.952 206 C HN 0.417 nan 8.230 nan 0.000 0.518 207 E N -1.388 118.840 120.200 0.046 0.000 2.389 207 E HA 0.314 4.664 4.350 -0.000 0.000 0.281 207 E C -3.117 173.530 176.600 0.079 0.000 1.111 207 E CA -1.424 55.008 56.400 0.052 0.000 0.869 207 E CB 0.214 29.943 29.700 0.049 0.000 1.259 207 E HN -0.093 nan 8.360 nan 0.000 0.434 208 P HA 0.007 nan 4.420 nan 0.000 0.269 208 P C -1.348 176.036 177.300 0.140 0.000 1.209 208 P CA 0.018 63.174 63.100 0.093 0.000 0.776 208 P CB 0.384 32.119 31.700 0.058 0.000 0.876 209 Y N 0.981 121.297 120.300 0.025 0.000 2.387 209 Y HA 0.341 4.891 4.550 -0.000 0.000 0.336 209 Y C 0.040 175.956 175.900 0.028 0.000 1.067 209 Y CA -0.468 57.650 58.100 0.030 0.000 1.114 209 Y CB 1.682 40.172 38.460 0.050 0.000 1.208 209 Y HN 0.354 nan 8.280 nan 0.000 0.458 210 E N 4.460 124.373 120.200 -0.479 0.000 2.185 210 E HA 0.362 4.712 4.350 -0.000 0.000 0.261 210 E C -1.388 174.909 176.600 -0.504 0.000 0.879 210 E CA -0.838 55.363 56.400 -0.331 0.000 0.756 210 E CB 1.867 31.445 29.700 -0.202 0.000 1.152 210 E HN 0.435 nan 8.360 nan 0.000 0.416 211 V N 3.935 123.723 119.914 -0.209 0.000 2.488 211 V HA 0.032 4.152 4.120 -0.000 0.000 0.277 211 V C 0.552 176.608 176.094 -0.065 0.000 1.046 211 V CA -0.623 61.627 62.300 -0.082 0.000 0.986 211 V CB 0.802 32.697 31.823 0.120 0.000 0.989 211 V HN 0.635 nan 8.190 nan 0.000 0.475 212 N N 6.620 125.280 118.700 -0.067 0.000 2.483 212 N HA 0.114 4.854 4.740 -0.000 0.000 0.264 212 N C -1.685 173.827 175.510 0.004 0.000 1.197 212 N CA -1.456 51.569 53.050 -0.043 0.000 0.927 212 N CB 1.867 40.326 38.487 -0.047 0.000 1.065 212 N HN 0.271 nan 8.380 nan 0.000 0.461 213 P HA -0.065 nan 4.420 nan 0.000 0.216 213 P C 1.359 178.678 177.300 0.031 0.000 1.150 213 P CA 1.159 64.274 63.100 0.025 0.000 0.837 213 P CB 0.294 32.004 31.700 0.015 0.000 0.786 214 I N -1.598 118.984 120.570 0.019 0.000 2.315 214 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 214 I C 2.175 178.312 176.117 0.035 0.000 1.117 214 I CA 1.182 62.496 61.300 0.022 0.000 1.404 214 I CB -0.509 37.496 38.000 0.008 0.000 1.071 214 I HN -0.086 nan 8.210 nan 0.000 0.419 215 L N -0.023 121.222 121.223 0.037 0.000 2.072 215 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 215 L C 2.622 179.549 176.870 0.095 0.000 1.079 215 L CA 1.098 55.974 54.840 0.060 0.000 0.752 215 L CB -0.689 41.403 42.059 0.055 0.000 0.906 215 L HN 0.279 nan 8.230 nan 0.000 0.436 216 E N 0.872 121.130 120.200 0.097 0.000 2.038 216 E HA -0.283 4.067 4.350 -0.000 0.000 0.195 216 E C 2.356 179.024 176.600 0.114 0.000 1.000 216 E CA 1.367 57.841 56.400 0.123 0.000 0.803 216 E CB -0.033 29.734 29.700 0.112 0.000 0.750 216 E HN 0.260 nan 8.360 nan 0.000 0.448 217 R N 0.115 120.667 120.500 0.087 0.000 2.105 217 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 217 R C 2.192 178.538 176.300 0.077 0.000 1.135 217 R CA 1.289 57.436 56.100 0.077 0.000 0.967 217 R CB -0.288 30.045 30.300 0.056 0.000 0.861 217 R HN 0.180 nan 8.270 nan 0.000 0.442 218 A N 0.830 123.694 122.820 0.073 0.000 1.902 218 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 218 A C 2.078 179.713 177.584 0.085 0.000 1.181 218 A CA 1.601 53.680 52.037 0.070 0.000 0.623 218 A CB -0.465 18.571 19.000 0.061 0.000 0.818 218 A HN 0.408 nan 8.150 nan 0.000 0.443 219 M N 0.277 119.942 119.600 0.109 0.000 2.175 219 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 219 M C 1.447 177.803 176.300 0.092 0.000 1.063 219 M CA 2.301 57.674 55.300 0.122 0.000 1.119 219 M CB -0.746 31.968 32.600 0.191 0.000 1.377 219 M HN 0.455 nan 8.290 nan 0.000 0.415 220 D N -0.545 119.919 120.400 0.107 0.000 2.117 220 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 220 D C 1.966 178.320 176.300 0.090 0.000 0.987 220 D CA 1.455 55.518 54.000 0.105 0.000 0.829 220 D CB 0.049 40.928 40.800 0.132 0.000 0.961 220 D HN 0.417 nan 8.370 nan 0.000 0.460 221 R N -0.200 120.349 120.500 0.083 0.000 2.115 221 R HA 0.009 4.349 4.340 -0.000 0.000 0.230 221 R C 2.424 178.775 176.300 0.084 0.000 1.111 221 R CA 0.674 56.819 56.100 0.075 0.000 0.976 221 R CB -0.178 30.155 30.300 0.056 0.000 0.870 221 R HN 0.357 nan 8.270 nan 0.000 0.445 222 I N 0.510 121.134 120.570 0.091 0.000 2.315 222 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 222 I C 1.706 177.919 176.117 0.158 0.000 1.117 222 I CA 0.978 62.361 61.300 0.139 0.000 1.404 222 I CB -0.090 37.978 38.000 0.113 0.000 1.071 222 I HN 0.102 nan 8.210 nan 0.000 0.419 223 L N 0.318 121.553 121.223 0.020 0.000 2.044 223 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 223 L C 2.327 179.269 176.870 0.120 0.000 1.075 223 L CA 1.742 56.510 54.840 -0.121 0.000 0.747 223 L CB -0.716 40.992 42.059 -0.585 0.000 0.903 223 L HN 0.122 nan 8.230 nan 0.000 0.435 224 I N -0.757 119.930 120.570 0.195 0.000 2.118 224 I HA -0.349 3.821 4.170 -0.000 0.000 0.241 224 I C 2.192 178.382 176.117 0.122 0.000 1.070 224 I CA 1.404 62.827 61.300 0.204 0.000 1.327 224 I CB -0.347 37.734 38.000 0.135 0.000 1.034 224 I HN 0.188 nan 8.210 nan 0.000 0.405 225 L N -0.544 120.722 121.223 0.072 0.000 2.456 225 L HA -0.183 4.157 4.340 -0.000 0.000 0.224 225 L C 1.520 178.262 176.870 -0.214 0.000 1.148 225 L CA 1.054 55.862 54.840 -0.054 0.000 0.825 225 L CB -0.673 41.326 42.059 -0.100 0.000 0.937 225 L HN 0.368 nan 8.230 nan 0.000 0.450 226 H N -1.822 117.206 119.070 -0.070 0.000 2.893 226 H HA 0.280 4.836 4.556 0.000 0.000 0.270 226 H C 1.993 177.271 175.328 -0.083 0.000 1.095 226 H CA 0.403 56.376 56.048 -0.124 0.000 1.186 226 H CB 0.453 30.120 29.762 -0.159 0.000 1.562 226 H HN 0.158 nan 8.280 nan 0.000 0.536 227 A N 0.233 123.100 122.820 0.078 0.000 1.903 227 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 227 A C 0.615 178.137 177.584 -0.105 0.000 1.191 227 A CA 2.146 54.194 52.037 0.018 0.000 0.638 227 A CB -0.068 18.913 19.000 -0.032 0.000 0.823 227 A HN 0.442 nan 8.150 nan 0.000 0.451 228 D N -4.988 115.366 120.400 -0.075 0.000 2.655 228 D HA 0.477 5.117 4.640 -0.000 0.000 0.229 228 D C -0.837 175.630 176.300 0.277 0.000 1.229 228 D CA -0.506 53.515 54.000 0.035 0.000 0.807 228 D CB 0.899 41.679 40.800 -0.034 0.000 1.514 228 D HN 0.235 nan 8.370 nan 0.000 0.444 229 H N 2.326 121.488 119.070 0.153 0.000 3.186 229 H HA 0.181 4.736 4.556 -0.000 0.000 0.219 229 H C -0.014 175.375 175.328 0.102 0.000 1.393 229 H CA -0.253 55.875 56.048 0.134 0.000 1.183 229 H CB 0.189 29.999 29.762 0.079 0.000 2.346 229 H HN 0.599 nan 8.280 nan 0.000 0.535 230 E N 0.236 120.589 120.200 0.254 0.000 3.454 230 E HA -0.241 4.109 4.350 -0.000 0.000 0.262 230 E C -0.305 176.254 176.600 -0.068 0.000 1.466 230 E CA 1.083 57.565 56.400 0.137 0.000 2.118 230 E CB -0.282 29.422 29.700 0.008 0.000 2.041 230 E HN 0.519 nan 8.360 nan 0.000 0.490 231 Q N 1.299 121.060 119.800 -0.064 0.000 2.639 231 Q HA 0.083 4.423 4.340 -0.000 0.000 0.301 231 Q C 0.222 176.190 176.000 -0.053 0.000 1.029 231 Q CA 0.522 56.273 55.803 -0.086 0.000 0.936 231 Q CB -1.408 27.310 28.738 -0.034 0.000 1.354 231 Q HN 0.350 nan 8.270 nan 0.000 0.417 232 N N -1.812 116.870 118.700 -0.030 0.000 2.294 232 N HA 0.244 4.984 4.740 -0.000 0.000 0.248 232 N C 1.006 176.546 175.510 0.050 0.000 1.300 232 N CA 0.113 53.173 53.050 0.017 0.000 0.925 232 N CB 0.664 39.194 38.487 0.072 0.000 1.188 232 N HN -0.011 nan 8.380 nan 0.000 0.512 233 A N 0.423 123.280 122.820 0.062 0.000 1.908 233 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 233 A C 2.381 180.003 177.584 0.062 0.000 1.181 233 A CA 2.224 54.295 52.037 0.057 0.000 0.627 233 A CB -1.349 17.679 19.000 0.048 0.000 0.818 233 A HN 0.824 nan 8.150 nan 0.000 0.445 234 S N -1.413 114.359 115.700 0.120 0.000 2.383 234 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 234 S C 1.834 176.451 174.600 0.030 0.000 1.026 234 S CA 1.779 60.043 58.200 0.107 0.000 0.981 234 S CB -1.001 62.380 63.200 0.303 0.000 0.818 234 S HN 0.469 nan 8.310 nan 0.000 0.472 235 T N 2.275 116.938 114.554 0.181 0.000 2.857 235 T HA 0.048 4.398 4.350 -0.000 0.000 0.266 235 T C 2.080 176.768 174.700 -0.020 0.000 1.048 235 T CA 1.416 63.589 62.100 0.120 0.000 1.139 235 T CB -0.503 68.400 68.868 0.059 0.000 0.874 235 T HN 0.487 nan 8.240 nan 0.000 0.455 236 S N 1.014 116.707 115.700 -0.011 0.000 2.419 236 S HA -0.095 4.375 4.470 -0.000 0.000 0.233 236 S C 2.277 176.871 174.600 -0.009 0.000 1.016 236 S CA 1.117 59.313 58.200 -0.007 0.000 0.974 236 S CB -0.467 62.747 63.200 0.023 0.000 0.786 236 S HN 0.512 nan 8.310 nan 0.000 0.492 237 T N 1.847 116.382 114.554 -0.032 0.000 2.777 237 T HA -0.025 4.325 4.350 -0.000 0.000 0.266 237 T C 1.948 176.600 174.700 -0.080 0.000 1.040 237 T CA 1.024 63.093 62.100 -0.051 0.000 1.141 237 T CB -0.322 68.499 68.868 -0.079 0.000 0.868 237 T HN 0.184 nan 8.240 nan 0.000 0.444 238 V N 1.427 121.253 119.914 -0.148 0.000 2.295 238 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 238 V C 2.637 178.755 176.094 0.040 0.000 1.049 238 V CA 1.670 63.889 62.300 -0.134 0.000 1.024 238 V CB -0.515 31.159 31.823 -0.248 0.000 0.648 238 V HN 0.366 nan 8.190 nan 0.000 0.447 239 R N -0.507 120.020 120.500 0.045 0.000 2.081 239 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 239 R C 2.414 178.721 176.300 0.012 0.000 1.131 239 R CA 1.943 58.075 56.100 0.054 0.000 0.960 239 R CB -0.628 29.686 30.300 0.024 0.000 0.856 239 R HN 0.492 nan 8.270 nan 0.000 0.436 240 T N 0.643 115.199 114.554 0.002 0.000 2.777 240 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 240 T C 1.894 176.603 174.700 0.015 0.000 1.040 240 T CA 1.283 63.382 62.100 -0.002 0.000 1.141 240 T CB -0.168 68.706 68.868 0.011 0.000 0.868 240 T HN 0.358 nan 8.240 nan 0.000 0.444 241 A N 1.391 124.226 122.820 0.025 0.000 1.902 241 A HA 0.127 4.447 4.320 -0.000 0.000 0.217 241 A C 2.610 180.250 177.584 0.093 0.000 1.181 241 A CA 1.793 53.855 52.037 0.042 0.000 0.623 241 A CB -1.299 17.710 19.000 0.016 0.000 0.818 241 A HN 0.507 nan 8.150 nan 0.000 0.443 242 G N -0.093 108.797 108.800 0.150 0.000 2.443 242 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.219 242 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.219 242 G C 1.898 176.819 174.900 0.035 0.000 1.131 242 G CA 1.619 46.875 45.100 0.260 0.000 0.775 242 G HN 0.843 nan 8.290 nan 0.000 0.547 243 S N 1.229 116.905 115.700 -0.039 0.000 2.399 243 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 243 S C 2.378 176.972 174.600 -0.009 0.000 1.022 243 S CA 1.753 59.904 58.200 -0.081 0.000 0.983 243 S CB -0.521 62.633 63.200 -0.075 0.000 0.803 243 S HN 0.569 nan 8.310 nan 0.000 0.480 244 S N 0.462 116.180 115.700 0.030 0.000 2.522 244 S HA 0.399 4.869 4.470 -0.000 0.000 0.227 244 S C 1.557 176.205 174.600 0.081 0.000 0.986 244 S CA 0.577 58.804 58.200 0.045 0.000 0.929 244 S CB -0.614 62.612 63.200 0.043 0.000 0.769 244 S HN 1.632 nan 8.310 nan 0.000 0.529 245 G N 0.540 109.418 108.800 0.130 0.000 2.134 245 G HA2 0.001 3.961 3.960 -0.000 0.000 0.209 245 G HA3 0.001 3.961 3.960 -0.000 0.000 0.209 245 G C 0.188 175.206 174.900 0.198 0.000 0.993 245 G CA -0.175 45.037 45.100 0.188 0.000 0.669 245 G HN 1.238 nan 8.290 nan 0.000 0.519 246 A N 0.256 123.186 122.820 0.184 0.000 2.511 246 A HA 0.546 4.866 4.320 -0.000 0.000 0.242 246 A C 0.838 178.540 177.584 0.198 0.000 1.069 246 A CA 0.586 52.715 52.037 0.153 0.000 0.763 246 A CB -0.024 19.040 19.000 0.107 0.000 1.001 246 A HN 1.815 nan 8.150 nan 0.000 0.498 247 N N 2.573 121.367 118.700 0.156 0.000 2.344 247 N HA 0.152 4.892 4.740 -0.000 0.000 0.236 247 N C -2.182 173.305 175.510 -0.038 0.000 1.279 247 N CA -0.544 52.591 53.050 0.142 0.000 0.882 247 N CB 0.070 38.672 38.487 0.192 0.000 1.110 247 N HN 0.242 nan 8.380 nan 0.000 0.436 248 P HA -0.185 nan 4.420 nan 0.000 0.215 248 P C 0.708 177.577 177.300 -0.718 0.000 1.163 248 P CA 1.673 64.224 63.100 -0.915 0.000 0.894 248 P CB -0.113 30.890 31.700 -1.161 0.000 0.791 249 F N -0.233 119.617 119.950 -0.166 0.000 2.134 249 F HA -0.144 4.383 4.527 0.000 0.000 0.299 249 F C 2.533 178.280 175.800 -0.089 0.000 1.097 249 F CA 1.148 59.091 58.000 -0.096 0.000 1.264 249 F CB -1.601 37.399 39.000 -0.001 0.000 1.001 249 F HN -0.119 nan 8.300 nan 0.000 0.479 250 A N -0.557 122.323 122.820 0.100 0.000 1.940 250 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 250 A C 2.234 179.791 177.584 -0.046 0.000 1.176 250 A CA 1.877 53.940 52.037 0.044 0.000 0.631 250 A CB -1.533 17.505 19.000 0.064 0.000 0.814 250 A HN 0.534 nan 8.150 nan 0.000 0.446 251 C N -0.574 118.649 119.300 -0.128 0.000 2.446 251 C HA -0.049 4.411 4.460 -0.000 0.000 0.277 251 C C 2.513 177.346 174.990 -0.261 0.000 1.275 251 C CA 0.691 59.593 59.018 -0.193 0.000 1.727 251 C CB -1.042 26.523 27.740 -0.291 0.000 2.010 251 C HN 0.583 nan 8.230 nan 0.000 0.486 252 I N 1.764 122.186 120.570 -0.246 0.000 2.315 252 I HA -0.132 4.038 4.170 -0.000 0.000 0.248 252 I C 2.763 178.778 176.117 -0.170 0.000 1.117 252 I CA 1.829 63.018 61.300 -0.185 0.000 1.404 252 I CB -1.718 36.261 38.000 -0.034 0.000 1.071 252 I HN 0.256 nan 8.210 nan 0.000 0.419 253 A N 0.829 123.597 122.820 -0.086 0.000 1.972 253 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 253 A C 2.542 180.069 177.584 -0.096 0.000 1.169 253 A CA 1.878 53.883 52.037 -0.055 0.000 0.635 253 A CB -0.610 18.389 19.000 -0.002 0.000 0.810 253 A HN 0.412 nan 8.150 nan 0.000 0.446 254 A N -0.603 122.132 122.820 -0.141 0.000 1.929 254 A HA 0.218 4.538 4.320 -0.000 0.000 0.216 254 A C 2.371 179.808 177.584 -0.245 0.000 1.176 254 A CA 1.613 53.569 52.037 -0.135 0.000 0.628 254 A CB -1.243 17.688 19.000 -0.116 0.000 0.816 254 A HN 0.703 nan 8.150 nan 0.000 0.444 255 G N 0.040 108.517 108.800 -0.538 0.000 2.432 255 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.219 255 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.219 255 G C 1.475 175.991 174.900 -0.639 0.000 1.135 255 G CA 1.109 45.609 45.100 -1.000 0.000 0.767 255 G HN 0.485 nan 8.290 nan 0.000 0.550 256 I N 1.105 121.483 120.570 -0.320 0.000 2.193 256 I HA -0.093 4.077 4.170 -0.000 0.000 0.240 256 I C 3.285 179.491 176.117 0.149 0.000 1.084 256 I CA 0.905 62.247 61.300 0.070 0.000 1.365 256 I CB -0.304 37.721 38.000 0.042 0.000 1.064 256 I HN 0.221 nan 8.210 nan 0.000 0.410 257 A N 0.022 122.924 122.820 0.137 0.000 1.940 257 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 257 A C 2.496 180.312 177.584 0.387 0.000 1.176 257 A CA 2.319 54.583 52.037 0.379 0.000 0.631 257 A CB -0.800 18.345 19.000 0.242 0.000 0.814 257 A HN 0.424 nan 8.150 nan 0.000 0.446 258 S N -1.049 114.754 115.700 0.171 0.000 2.402 258 S HA -0.100 4.370 4.470 -0.000 0.000 0.229 258 S C 1.877 176.593 174.600 0.193 0.000 1.021 258 S CA 1.345 59.617 58.200 0.120 0.000 0.974 258 S CB -0.396 62.812 63.200 0.013 0.000 0.800 258 S HN 0.446 nan 8.310 nan 0.000 0.484 259 L N 1.685 123.082 121.223 0.290 0.000 2.109 259 L HA 0.084 4.424 4.340 -0.000 0.000 0.207 259 L C 2.132 179.221 176.870 0.364 0.000 1.086 259 L CA 1.560 56.621 54.840 0.369 0.000 0.760 259 L CB -0.502 41.861 42.059 0.507 0.000 0.910 259 L HN 0.780 nan 8.230 nan 0.000 0.437 260 W N -0.753 120.594 121.300 0.078 0.000 3.290 260 W HA 0.368 5.028 4.660 -0.000 0.000 0.287 260 W C 1.518 177.938 176.519 -0.165 0.000 1.288 260 W CA 0.081 57.428 57.345 0.004 0.000 1.725 260 W CB -1.776 27.685 29.460 0.002 0.000 1.103 260 W HN 0.173 nan 8.180 nan 0.000 0.670 261 G N 3.289 111.981 108.800 -0.181 0.000 2.703 261 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.222 261 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.222 261 G C -0.558 173.921 174.900 -0.701 0.000 1.183 261 G CA 1.902 46.671 45.100 -0.551 0.000 0.775 261 G HN 0.214 nan 8.290 nan 0.000 0.615 262 P HA -0.015 nan 4.420 nan 0.000 0.219 262 P C 2.081 179.197 177.300 -0.306 0.000 1.146 262 P CA 1.784 64.740 63.100 -0.240 0.000 0.808 262 P CB -0.152 31.496 31.700 -0.087 0.000 0.779 263 A N 0.000 122.635 122.820 -0.308 0.000 1.930 263 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 263 A C 1.879 179.300 177.584 -0.271 0.000 1.175 263 A CA 2.008 53.922 52.037 -0.205 0.000 0.627 263 A CB -1.464 17.553 19.000 0.029 0.000 0.815 263 A HN 0.397 nan 8.150 nan 0.000 0.443 264 H N -3.775 115.082 119.070 -0.355 0.000 2.750 264 H HA 0.368 4.924 4.556 0.000 0.000 0.263 264 H C 1.708 176.878 175.328 -0.264 0.000 0.964 264 H CA 0.463 56.297 56.048 -0.356 0.000 1.205 264 H CB -0.860 28.534 29.762 -0.613 0.000 1.454 264 H HN 0.178 nan 8.280 nan 0.000 0.503 265 G N 0.818 109.351 108.800 -0.445 0.000 2.448 265 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.219 265 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.219 265 G C 1.023 175.857 174.900 -0.110 0.000 1.127 265 G CA 0.424 45.412 45.100 -0.188 0.000 0.766 265 G HN 0.660 nan 8.290 nan 0.000 0.552 266 G N 0.041 108.743 108.800 -0.163 0.000 2.390 266 G HA2 0.565 4.525 3.960 -0.000 0.000 0.270 266 G HA3 0.565 4.525 3.960 -0.000 0.000 0.270 266 G C 0.490 175.350 174.900 -0.067 0.000 1.211 266 G CA 0.157 45.181 45.100 -0.126 0.000 0.842 266 G HN 0.584 nan 8.290 nan 0.000 0.519 267 A N 2.167 124.980 122.820 -0.011 0.000 2.644 267 A HA -0.037 4.283 4.320 -0.000 0.000 0.230 267 A C 1.769 179.352 177.584 -0.002 0.000 1.080 267 A CA 0.536 52.577 52.037 0.007 0.000 0.773 267 A CB 0.209 19.229 19.000 0.034 0.000 1.007 267 A HN 0.948 nan 8.150 nan 0.000 0.512 268 N N 0.514 119.218 118.700 0.007 0.000 2.651 268 N HA -0.173 4.567 4.740 -0.000 0.000 0.193 268 N C 0.417 175.937 175.510 0.015 0.000 1.149 268 N CA 1.372 54.429 53.050 0.011 0.000 0.933 268 N CB -0.151 38.344 38.487 0.014 0.000 0.974 268 N HN 0.907 nan 8.380 nan 0.000 0.448 269 E N -2.089 118.123 120.200 0.020 0.000 3.586 269 E HA 0.478 4.828 4.350 -0.000 0.000 0.175 269 E C 0.396 177.028 176.600 0.053 0.000 0.980 269 E CA -0.320 56.100 56.400 0.033 0.000 1.391 269 E CB 0.152 29.875 29.700 0.037 0.000 1.101 269 E HN 0.097 nan 8.360 nan 0.000 0.440 270 A N 1.606 124.444 122.820 0.030 0.000 1.828 270 A HA 0.095 4.415 4.320 -0.000 0.000 0.215 270 A C 2.211 179.897 177.584 0.170 0.000 1.203 270 A CA 1.854 53.938 52.037 0.078 0.000 0.614 270 A CB -0.508 18.448 19.000 -0.074 0.000 0.844 270 A HN 0.515 nan 8.150 nan 0.000 0.445 271 A N -2.033 120.788 122.820 0.003 0.000 2.465 271 A HA 0.513 4.833 4.320 -0.000 0.000 0.255 271 A C 1.298 178.940 177.584 0.097 0.000 1.274 271 A CA 0.089 52.206 52.037 0.133 0.000 0.920 271 A CB -0.098 18.863 19.000 -0.066 0.000 1.033 271 A HN 0.329 nan 8.150 nan 0.000 0.516 272 L N -0.890 120.369 121.223 0.059 0.000 2.425 272 L HA 0.246 4.586 4.340 -0.000 0.000 0.215 272 L C 2.024 178.927 176.870 0.056 0.000 1.065 272 L CA 1.231 56.100 54.840 0.049 0.000 0.842 272 L CB -0.620 41.454 42.059 0.025 0.000 1.033 272 L HN 0.350 nan 8.230 nan 0.000 0.474 273 K N 0.355 120.794 120.400 0.065 0.000 2.059 273 K HA -0.215 4.105 4.320 -0.000 0.000 0.212 273 K C 1.810 178.445 176.600 0.058 0.000 1.050 273 K CA 1.732 58.054 56.287 0.059 0.000 0.927 273 K CB -0.022 32.518 32.500 0.066 0.000 0.714 273 K HN 0.169 nan 8.250 nan 0.000 0.447 274 M N 0.758 120.405 119.600 0.078 0.000 2.595 274 M HA 0.016 4.496 4.480 -0.000 0.000 0.248 274 M C 1.335 177.671 176.300 0.060 0.000 1.119 274 M CA 0.723 56.069 55.300 0.077 0.000 1.079 274 M CB -0.034 32.630 32.600 0.107 0.000 1.472 274 M HN 0.169 nan 8.290 nan 0.000 0.501 275 L N -0.331 120.923 121.223 0.053 0.000 2.627 275 L HA -0.041 4.299 4.340 -0.000 0.000 0.233 275 L C 1.701 178.567 176.870 -0.006 0.000 1.144 275 L CA 0.416 55.272 54.840 0.026 0.000 0.892 275 L CB -0.372 41.709 42.059 0.038 0.000 1.039 275 L HN 0.228 nan 8.230 nan 0.000 0.442 276 E N 0.513 120.714 120.200 0.001 0.000 2.485 276 E HA -0.072 4.278 4.350 -0.000 0.000 0.213 276 E C 1.328 177.921 176.600 -0.012 0.000 0.923 276 E CA 0.077 56.472 56.400 -0.008 0.000 1.054 276 E CB 0.495 30.199 29.700 0.007 0.000 1.077 276 E HN 0.309 nan 8.360 nan 0.000 0.509 277 E N 0.586 120.786 120.200 0.000 0.000 2.311 277 E HA 0.056 4.406 4.350 -0.000 0.000 0.198 277 E C 0.366 176.959 176.600 -0.012 0.000 1.115 277 E CA -0.095 56.312 56.400 0.012 0.000 1.140 277 E CB 0.071 29.796 29.700 0.041 0.000 1.204 277 E HN 0.225 nan 8.360 nan 0.000 0.446 278 I N 1.138 121.654 120.570 -0.090 0.000 3.914 278 I HA 0.051 4.221 4.170 -0.000 0.000 0.333 278 I C 0.884 176.892 176.117 -0.182 0.000 1.449 278 I CA 0.463 61.612 61.300 -0.251 0.000 1.135 278 I CB -0.069 37.675 38.000 -0.427 0.000 1.073 278 I HN 0.143 nan 8.210 nan 0.000 0.401 279 S N -1.299 114.358 115.700 -0.072 0.000 2.613 279 S HA 0.019 4.489 4.470 -0.000 0.000 0.235 279 S C 1.672 176.275 174.600 0.006 0.000 1.073 279 S CA 0.492 58.670 58.200 -0.037 0.000 0.899 279 S CB 0.006 63.189 63.200 -0.029 0.000 0.818 279 S HN 0.385 nan 8.310 nan 0.000 0.484 280 S N 1.690 117.404 115.700 0.023 0.000 2.483 280 S HA 0.169 4.639 4.470 -0.000 0.000 0.221 280 S C 1.230 175.877 174.600 0.078 0.000 1.030 280 S CA 0.411 58.638 58.200 0.045 0.000 0.925 280 S CB -0.125 63.097 63.200 0.037 0.000 0.795 280 S HN 0.965 nan 8.310 nan 0.000 0.511 281 V N -0.176 119.797 119.914 0.099 0.000 3.006 281 V HA 0.493 4.613 4.120 -0.000 0.000 0.357 281 V C 0.634 176.876 176.094 0.246 0.000 1.377 281 V CA -0.348 62.044 62.300 0.154 0.000 1.198 281 V CB -0.585 31.322 31.823 0.140 0.000 1.216 281 V HN 0.397 nan 8.190 nan 0.000 0.520 282 K N -1.075 119.456 120.400 0.217 0.000 2.706 282 K HA 0.079 4.399 4.320 -0.000 0.000 0.217 282 K C 1.374 178.172 176.600 0.329 0.000 1.019 282 K CA 0.670 57.160 56.287 0.338 0.000 1.181 282 K CB -0.885 31.696 32.500 0.136 0.000 0.940 282 K HN 0.543 nan 8.250 nan 0.000 0.491 283 H N 0.604 119.786 119.070 0.186 0.000 2.524 283 H HA 0.100 4.656 4.556 -0.000 0.000 0.282 283 H C -0.311 175.078 175.328 0.103 0.000 1.016 283 H CA 0.396 56.516 56.048 0.120 0.000 1.270 283 H CB 0.472 30.283 29.762 0.082 0.000 1.394 283 H HN 0.346 nan 8.280 nan 0.000 0.568 284 I N 2.416 123.153 120.570 0.277 0.000 2.405 284 I HA 0.241 4.411 4.170 -0.000 0.000 0.280 284 I C -2.362 173.620 176.117 -0.224 0.000 1.027 284 I CA -2.581 58.775 61.300 0.093 0.000 1.161 284 I CB 1.518 39.576 38.000 0.098 0.000 1.300 284 I HN -0.181 nan 8.210 nan 0.000 0.463 285 P HA -0.065 nan 4.420 nan 0.000 0.301 285 P C 0.187 176.845 177.300 -1.070 0.000 1.445 285 P CA 1.015 63.864 63.100 -0.419 0.000 0.741 285 P CB 0.289 31.941 31.700 -0.081 0.000 1.426 286 E N -2.901 116.233 120.200 -1.777 0.000 2.628 286 E HA 0.045 4.395 4.350 -0.000 0.000 0.275 286 E C 0.700 176.843 176.600 -0.762 0.000 1.118 286 E CA -0.026 55.652 56.400 -1.204 0.000 1.989 286 E CB -1.075 28.261 29.700 -0.608 0.000 2.738 286 E HN -0.106 nan 8.360 nan 0.000 1.053 287 F N 2.433 122.157 119.950 -0.378 0.000 2.722 287 F HA 0.044 4.571 4.527 -0.000 0.000 0.298 287 F C 1.508 177.352 175.800 0.073 0.000 1.175 287 F CA 0.881 58.825 58.000 -0.094 0.000 1.462 287 F CB -0.328 38.629 39.000 -0.072 0.000 1.111 287 F HN 0.188 nan 8.300 nan 0.000 0.592 288 F N -0.248 119.810 119.950 0.180 0.000 2.146 288 F HA 0.006 4.533 4.527 0.000 0.000 0.298 288 F C 2.093 177.959 175.800 0.109 0.000 1.096 288 F CA 1.077 59.155 58.000 0.131 0.000 1.275 288 F CB -1.303 37.759 39.000 0.103 0.000 1.008 288 F HN -0.018 nan 8.300 nan 0.000 0.480 289 R N 0.277 121.238 120.500 0.767 0.000 2.420 289 R HA 0.262 4.602 4.340 -0.000 0.000 0.126 289 R C 1.496 177.981 176.300 0.309 0.000 1.871 289 R CA -0.365 55.926 56.100 0.318 0.000 1.558 289 R CB -0.316 30.015 30.300 0.052 0.000 1.338 289 R HN 0.036 nan 8.270 nan 0.000 0.471 290 R N 0.618 121.307 120.500 0.315 0.000 3.425 290 R HA 0.013 4.353 4.340 -0.000 0.000 0.213 290 R C -0.328 176.094 176.300 0.203 0.000 1.890 290 R CA 0.864 57.124 56.100 0.266 0.000 1.589 290 R CB -0.258 30.209 30.300 0.277 0.000 1.095 290 R HN 0.448 nan 8.270 nan 0.000 0.547 291 A N -0.574 122.369 122.820 0.206 0.000 2.709 291 A HA 0.113 4.433 4.320 -0.000 0.000 0.212 291 A C 0.893 178.690 177.584 0.354 0.000 1.280 291 A CA -0.415 51.713 52.037 0.152 0.000 1.034 291 A CB 0.439 19.300 19.000 -0.231 0.000 1.255 291 A HN 0.328 nan 8.150 nan 0.000 0.547 292 K N -0.357 120.197 120.400 0.257 0.000 2.608 292 K HA 0.044 4.364 4.320 -0.000 0.000 0.214 292 K C 0.600 177.260 176.600 0.101 0.000 1.469 292 K CA 0.650 57.038 56.287 0.167 0.000 1.012 292 K CB 0.404 33.015 32.500 0.185 0.000 1.211 292 K HN 0.196 nan 8.250 nan 0.000 0.627 293 D N 2.604 123.089 120.400 0.142 0.000 2.081 293 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 293 D C -0.042 176.314 176.300 0.093 0.000 0.986 293 D CA 1.241 55.321 54.000 0.134 0.000 0.837 293 D CB 0.014 40.926 40.800 0.186 0.000 0.985 293 D HN 0.290 nan 8.370 nan 0.000 0.448 294 K N 1.305 121.759 120.400 0.090 0.000 2.255 294 K HA -0.078 4.242 4.320 -0.000 0.000 0.269 294 K C 0.324 176.861 176.600 -0.105 0.000 1.158 294 K CA 0.110 56.393 56.287 -0.006 0.000 1.155 294 K CB 0.261 32.748 32.500 -0.020 0.000 0.889 294 K HN -0.000 nan 8.250 nan 0.000 0.440 295 N N 2.201 120.851 118.700 -0.084 0.000 2.322 295 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 295 N C -0.362 175.077 175.510 -0.119 0.000 1.037 295 N CA 0.633 53.632 53.050 -0.085 0.000 0.869 295 N CB 0.315 38.780 38.487 -0.036 0.000 1.036 295 N HN 0.686 nan 8.380 nan 0.000 0.439 296 D N 1.222 121.504 120.400 -0.198 0.000 2.494 296 D HA 0.112 4.752 4.640 -0.000 0.000 0.217 296 D C -0.709 175.039 176.300 -0.921 0.000 1.153 296 D CA -0.023 53.754 54.000 -0.372 0.000 0.954 296 D CB 0.013 40.681 40.800 -0.220 0.000 1.034 296 D HN 0.115 nan 8.370 nan 0.000 0.518 297 S N 1.969 117.314 115.700 -0.591 0.000 2.536 297 S HA -0.030 4.440 4.470 -0.000 0.000 0.290 297 S C -0.248 173.850 174.600 -0.838 0.000 1.302 297 S CA 0.374 58.233 58.200 -0.570 0.000 1.037 297 S CB 0.156 63.180 63.200 -0.293 0.000 0.804 297 S HN 0.318 nan 8.310 nan 0.000 0.506 298 F N 0.457 120.454 119.950 0.078 0.000 2.574 298 F HA 0.427 4.954 4.527 0.000 0.000 0.313 298 F C 0.630 176.503 175.800 0.123 0.000 1.130 298 F CA -1.279 56.775 58.000 0.090 0.000 0.936 298 F CB 1.688 40.755 39.000 0.112 0.000 1.219 298 F HN 0.525 nan 8.300 nan 0.000 0.445 299 R N 1.727 122.380 120.500 0.254 0.000 2.317 299 R HA 0.236 4.576 4.340 -0.000 0.000 0.208 299 R C 0.781 177.171 176.300 0.151 0.000 0.914 299 R CA 0.824 57.004 56.100 0.132 0.000 1.060 299 R CB -0.197 30.086 30.300 -0.029 0.000 1.015 299 R HN 0.769 nan 8.270 nan 0.000 0.498 300 L N -0.186 121.163 121.223 0.210 0.000 2.313 300 L HA 0.216 4.556 4.340 -0.000 0.000 0.214 300 L C 1.494 178.491 176.870 0.212 0.000 1.119 300 L CA 0.907 55.852 54.840 0.175 0.000 0.809 300 L CB 0.090 42.195 42.059 0.078 0.000 0.933 300 L HN 0.337 nan 8.230 nan 0.000 0.449 301 M N -1.307 118.450 119.600 0.262 0.000 2.495 301 M HA 0.216 4.696 4.480 -0.000 0.000 0.237 301 M C 1.084 177.434 176.300 0.084 0.000 1.131 301 M CA 0.734 56.196 55.300 0.271 0.000 1.032 301 M CB 0.600 33.462 32.600 0.438 0.000 1.513 301 M HN 0.352 nan 8.290 nan 0.000 0.488 302 G N 0.800 109.597 108.800 -0.005 0.000 2.148 302 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.203 302 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.203 302 G C -0.431 174.123 174.900 -0.577 0.000 0.993 302 G CA -0.672 44.297 45.100 -0.219 0.000 0.661 302 G HN 0.355 nan 8.290 nan 0.000 0.518 303 F N 0.968 120.995 119.950 0.129 0.000 2.460 303 F HA 0.647 5.174 4.527 -0.000 0.000 0.341 303 F C 0.899 176.634 175.800 -0.109 0.000 1.130 303 F CA -0.180 57.833 58.000 0.022 0.000 0.962 303 F CB 1.666 40.739 39.000 0.121 0.000 1.171 303 F HN 1.010 nan 8.300 nan 0.000 0.436 304 G N 2.087 110.732 108.800 -0.258 0.000 2.795 304 G HA2 0.015 3.975 3.960 -0.000 0.000 0.664 304 G HA3 0.015 3.975 3.960 -0.000 0.000 0.664 304 G C -1.535 173.259 174.900 -0.177 0.000 1.381 304 G CA -0.657 44.092 45.100 -0.585 0.000 0.853 304 G HN 1.143 nan 8.290 nan 0.000 0.545 305 H N -0.965 118.019 119.070 -0.144 0.000 3.136 305 H HA 0.410 4.966 4.556 -0.000 0.000 0.313 305 H C 1.264 176.643 175.328 0.084 0.000 1.103 305 H CA 0.209 56.311 56.048 0.091 0.000 1.437 305 H CB 0.664 30.597 29.762 0.284 0.000 2.063 305 H HN 0.857 nan 8.280 nan 0.000 0.495 306 R N 2.672 123.313 120.500 0.235 0.000 2.193 306 R HA -0.058 4.282 4.340 -0.000 0.000 0.229 306 R C 0.464 176.828 176.300 0.107 0.000 1.110 306 R CA 2.011 58.195 56.100 0.140 0.000 0.988 306 R CB -0.850 29.478 30.300 0.048 0.000 0.871 306 R HN 0.309 nan 8.270 nan 0.000 0.458 307 V N -0.419 119.583 119.914 0.146 0.000 2.346 307 V HA -0.030 4.090 4.120 -0.000 0.000 0.244 307 V C 0.381 176.171 176.094 -0.505 0.000 1.037 307 V CA 1.069 63.142 62.300 -0.379 0.000 1.029 307 V CB -0.513 30.766 31.823 -0.907 0.000 0.663 307 V HN 0.193 nan 8.190 nan 0.000 0.454 308 Y N -0.326 119.977 120.300 0.005 0.000 2.420 308 Y HA 0.388 4.938 4.550 -0.000 0.000 0.334 308 Y C 1.125 177.068 175.900 0.072 0.000 1.094 308 Y CA -0.962 57.106 58.100 -0.053 0.000 1.126 308 Y CB 1.258 39.610 38.460 -0.180 0.000 1.217 308 Y HN -0.165 nan 8.280 nan 0.000 0.462 309 K N 0.862 121.338 120.400 0.126 0.000 2.005 309 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 309 K C 0.792 177.511 176.600 0.199 0.000 1.044 309 K CA 1.454 57.824 56.287 0.138 0.000 0.942 309 K CB 0.093 32.629 32.500 0.060 0.000 0.727 309 K HN 0.687 nan 8.250 nan 0.000 0.439 310 N N -1.017 117.683 118.700 -0.001 0.000 2.454 310 N HA 0.048 4.788 4.740 -0.000 0.000 0.177 310 N C -0.426 174.883 175.510 -0.335 0.000 1.049 310 N CA 0.426 53.500 53.050 0.040 0.000 0.887 310 N CB 0.708 39.322 38.487 0.212 0.000 1.095 310 N HN 0.199 nan 8.380 nan 0.000 0.446 311 Y N -1.680 118.167 120.300 -0.756 0.000 2.656 311 Y HA 0.487 5.037 4.550 0.000 0.000 0.334 311 Y C -1.459 173.990 175.900 -0.753 0.000 1.179 311 Y CA -1.618 55.888 58.100 -0.990 0.000 1.050 311 Y CB 0.521 38.709 38.460 -0.454 0.000 1.308 311 Y HN -0.314 nan 8.280 nan 0.000 0.456 312 D N 3.586 123.709 120.400 -0.462 0.000 2.359 312 D HA 0.289 4.929 4.640 -0.000 0.000 0.230 312 D C -1.752 174.319 176.300 -0.382 0.000 1.118 312 D CA -2.478 51.267 54.000 -0.425 0.000 0.844 312 D CB 1.821 42.641 40.800 0.033 0.000 1.059 312 D HN 0.454 nan 8.370 nan 0.000 0.493 313 P HA -0.092 nan 4.420 nan 0.000 0.225 313 P C 0.941 178.122 177.300 -0.199 0.000 1.148 313 P CA 0.606 63.520 63.100 -0.309 0.000 0.779 313 P CB 0.535 31.997 31.700 -0.396 0.000 0.780 314 R N -0.052 120.312 120.500 -0.226 0.000 2.127 314 R HA 0.152 4.492 4.340 -0.000 0.000 0.217 314 R C 2.442 178.687 176.300 -0.091 0.000 1.074 314 R CA 0.976 56.983 56.100 -0.155 0.000 0.991 314 R CB -0.688 29.487 30.300 -0.209 0.000 0.895 314 R HN 0.104 nan 8.270 nan 0.000 0.450 315 A N 0.675 123.468 122.820 -0.044 0.000 2.121 315 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 315 A C 1.894 179.407 177.584 -0.118 0.000 1.154 315 A CA 1.443 53.494 52.037 0.023 0.000 0.679 315 A CB -0.575 18.545 19.000 0.199 0.000 0.795 315 A HN 0.208 nan 8.150 nan 0.000 0.458 316 T N -0.385 114.104 114.554 -0.108 0.000 2.652 316 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 316 T C 1.826 176.442 174.700 -0.140 0.000 1.039 316 T CA 1.814 63.832 62.100 -0.137 0.000 1.153 316 T CB -0.414 68.393 68.868 -0.100 0.000 0.863 316 T HN 0.171 nan 8.240 nan 0.000 0.428 317 V N 0.866 120.723 119.914 -0.095 0.000 2.548 317 V HA -0.069 4.051 4.120 -0.000 0.000 0.249 317 V C 2.383 178.438 176.094 -0.065 0.000 1.055 317 V CA 1.311 63.570 62.300 -0.069 0.000 1.065 317 V CB -0.508 31.292 31.823 -0.038 0.000 0.681 317 V HN 0.361 nan 8.190 nan 0.000 0.462 318 M N -0.168 119.392 119.600 -0.067 0.000 2.229 318 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 318 M C 2.162 178.411 176.300 -0.085 0.000 1.063 318 M CA 1.707 56.997 55.300 -0.017 0.000 1.114 318 M CB -0.484 32.158 32.600 0.070 0.000 1.387 318 M HN 0.169 nan 8.290 nan 0.000 0.420 319 R N -0.277 120.008 120.500 -0.358 0.000 2.073 319 R HA -0.124 4.216 4.340 -0.000 0.000 0.229 319 R C 1.854 178.053 176.300 -0.167 0.000 1.120 319 R CA 1.779 57.551 56.100 -0.547 0.000 0.967 319 R CB -0.178 29.594 30.300 -0.880 0.000 0.862 319 R HN 0.467 nan 8.270 nan 0.000 0.436 320 E N -0.658 119.465 120.200 -0.128 0.000 2.072 320 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 320 E C 1.816 178.432 176.600 0.027 0.000 0.985 320 E CA 1.746 58.119 56.400 -0.045 0.000 0.801 320 E CB 0.013 29.677 29.700 -0.059 0.000 0.750 320 E HN 0.351 nan 8.360 nan 0.000 0.452 321 T N 0.552 115.113 114.554 0.011 0.000 2.821 321 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 321 T C 2.026 176.760 174.700 0.056 0.000 1.046 321 T CA 0.852 62.974 62.100 0.036 0.000 1.139 321 T CB -0.474 68.413 68.868 0.032 0.000 0.871 321 T HN 0.300 nan 8.240 nan 0.000 0.454 322 C N 0.956 120.297 119.300 0.068 0.000 2.413 322 C HA -0.132 4.328 4.460 -0.000 0.000 0.276 322 C C 2.618 177.666 174.990 0.097 0.000 1.248 322 C CA 1.177 60.253 59.018 0.095 0.000 1.742 322 C CB -1.140 26.705 27.740 0.176 0.000 2.017 322 C HN 0.719 nan 8.230 nan 0.000 0.481 323 H N 0.609 119.692 119.070 0.022 0.000 2.357 323 H HA -0.087 4.469 4.556 0.000 0.000 0.301 323 H C 2.124 177.458 175.328 0.011 0.000 1.082 323 H CA 2.310 58.369 56.048 0.019 0.000 1.342 323 H CB -0.184 29.582 29.762 0.006 0.000 1.389 323 H HN 0.609 nan 8.280 nan 0.000 0.511 324 E N -0.382 119.870 120.200 0.087 0.000 2.085 324 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 324 E C 2.399 178.984 176.600 -0.025 0.000 0.994 324 E CA 1.400 57.817 56.400 0.027 0.000 0.801 324 E CB -0.028 29.702 29.700 0.050 0.000 0.743 324 E HN 0.285 nan 8.360 nan 0.000 0.453 325 V N 1.142 121.050 119.914 -0.010 0.000 2.270 325 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 325 V C 2.206 178.273 176.094 -0.044 0.000 1.043 325 V CA 1.363 63.653 62.300 -0.017 0.000 1.014 325 V CB -0.359 31.465 31.823 0.002 0.000 0.645 325 V HN 0.174 nan 8.190 nan 0.000 0.447 326 L N 0.129 121.315 121.223 -0.061 0.000 2.083 326 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 326 L C 2.180 178.984 176.870 -0.110 0.000 1.083 326 L CA 1.729 56.524 54.840 -0.076 0.000 0.752 326 L CB -0.901 41.113 42.059 -0.075 0.000 0.899 326 L HN 0.297 nan 8.230 nan 0.000 0.433 327 K N -0.719 119.579 120.400 -0.169 0.000 2.591 327 K HA -0.123 4.197 4.320 -0.000 0.000 0.197 327 K C 1.436 177.983 176.600 -0.089 0.000 1.026 327 K CA 0.475 56.659 56.287 -0.172 0.000 1.127 327 K CB 0.320 32.653 32.500 -0.279 0.000 0.871 327 K HN 0.218 nan 8.250 nan 0.000 0.507 328 E N -0.428 119.731 120.200 -0.068 0.000 2.717 328 E HA 0.088 4.438 4.350 -0.000 0.000 0.204 328 E C 0.904 177.477 176.600 -0.045 0.000 0.911 328 E CA 0.138 56.510 56.400 -0.046 0.000 1.370 328 E CB -0.131 29.549 29.700 -0.035 0.000 1.315 328 E HN 0.226 nan 8.360 nan 0.000 0.643 329 L N 1.557 122.752 121.223 -0.046 0.000 2.749 329 L HA 0.202 4.542 4.340 -0.000 0.000 0.245 329 L C 1.302 178.147 176.870 -0.042 0.000 1.156 329 L CA 0.205 55.018 54.840 -0.046 0.000 0.890 329 L CB -1.355 40.677 42.059 -0.046 0.000 1.036 329 L HN 0.371 nan 8.230 nan 0.000 0.441 330 G N 0.498 109.273 108.800 -0.042 0.000 2.551 330 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.383 330 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.383 330 G C 0.359 175.241 174.900 -0.030 0.000 1.370 330 G CA 0.333 45.412 45.100 -0.036 0.000 0.940 330 G HN 0.286 nan 8.290 nan 0.000 0.524 331 T N 1.122 115.662 114.554 -0.023 0.000 3.333 331 T HA 0.362 4.712 4.350 -0.000 0.000 0.240 331 T C 1.080 175.771 174.700 -0.016 0.000 0.961 331 T CA 1.658 63.748 62.100 -0.017 0.000 1.215 331 T CB -0.078 68.783 68.868 -0.013 0.000 1.031 331 T HN 0.806 nan 8.240 nan 0.000 0.709 332 K N 1.020 121.410 120.400 -0.016 0.000 2.398 332 K HA 0.057 4.377 4.320 -0.000 0.000 0.176 332 K C 0.629 177.223 176.600 -0.009 0.000 1.870 332 K CA 0.039 56.318 56.287 -0.013 0.000 1.038 332 K CB 0.313 32.800 32.500 -0.022 0.000 1.717 332 K HN 0.245 nan 8.250 nan 0.000 0.546 333 D N 0.049 120.442 120.400 -0.012 0.000 2.479 333 D HA 0.016 4.656 4.640 -0.000 0.000 0.216 333 D C 0.186 176.485 176.300 -0.002 0.000 1.110 333 D CA 0.322 54.317 54.000 -0.008 0.000 0.841 333 D CB 0.598 41.386 40.800 -0.019 0.000 1.040 333 D HN 0.147 nan 8.370 nan 0.000 0.505 334 D N 1.474 121.872 120.400 -0.003 0.000 2.158 334 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 334 D C 2.354 178.662 176.300 0.014 0.000 0.995 334 D CA 0.924 54.926 54.000 0.003 0.000 0.846 334 D CB -0.082 40.719 40.800 0.002 0.000 0.941 334 D HN 0.458 nan 8.370 nan 0.000 0.456 335 L N -0.985 120.248 121.223 0.017 0.000 2.083 335 L HA -0.042 4.298 4.340 -0.000 0.000 0.209 335 L C 1.574 178.465 176.870 0.035 0.000 1.083 335 L CA 0.720 55.577 54.840 0.027 0.000 0.752 335 L CB -0.637 41.439 42.059 0.028 0.000 0.899 335 L HN -0.114 nan 8.230 nan 0.000 0.433 336 L N 1.521 122.761 121.223 0.028 0.000 2.672 336 L HA 0.105 4.445 4.340 -0.000 0.000 0.238 336 L C 1.383 178.272 176.870 0.032 0.000 1.392 336 L CA 0.618 55.476 54.840 0.030 0.000 1.238 336 L CB -0.933 41.135 42.059 0.016 0.000 1.548 336 L HN 0.385 nan 8.230 nan 0.000 0.423 337 E N -0.797 119.427 120.200 0.040 0.000 2.489 337 E HA -0.034 4.316 4.350 -0.000 0.000 0.204 337 E C 1.727 178.361 176.600 0.056 0.000 1.006 337 E CA 0.698 57.125 56.400 0.045 0.000 0.936 337 E CB 0.420 30.142 29.700 0.035 0.000 1.002 337 E HN 0.472 nan 8.360 nan 0.000 0.488 338 V N -1.410 118.540 119.914 0.060 0.000 2.759 338 V HA -0.048 4.072 4.120 -0.000 0.000 0.256 338 V C 2.240 178.397 176.094 0.104 0.000 1.080 338 V CA 1.462 63.801 62.300 0.065 0.000 1.101 338 V CB -0.672 31.204 31.823 0.088 0.000 0.698 338 V HN 0.276 nan 8.190 nan 0.000 0.477 339 A N 0.341 123.229 122.820 0.112 0.000 1.908 339 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 339 A C 2.331 180.074 177.584 0.265 0.000 1.181 339 A CA 2.407 54.548 52.037 0.174 0.000 0.627 339 A CB -0.558 18.461 19.000 0.032 0.000 0.818 339 A HN 0.580 nan 8.150 nan 0.000 0.445 340 M N -1.127 118.575 119.600 0.169 0.000 2.229 340 M HA -0.142 4.338 4.480 -0.000 0.000 0.264 340 M C 1.929 178.293 176.300 0.107 0.000 1.063 340 M CA 2.077 57.471 55.300 0.157 0.000 1.114 340 M CB 0.013 32.679 32.600 0.111 0.000 1.387 340 M HN 0.488 nan 8.290 nan 0.000 0.420 341 E N 0.284 120.525 120.200 0.068 0.000 2.230 341 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 341 E C 1.655 178.222 176.600 -0.055 0.000 0.987 341 E CA 0.993 57.386 56.400 -0.013 0.000 0.841 341 E CB -0.251 29.417 29.700 -0.054 0.000 0.783 341 E HN 0.565 nan 8.360 nan 0.000 0.481 342 L N 0.335 121.590 121.223 0.053 0.000 2.109 342 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 342 L C 2.598 179.439 176.870 -0.048 0.000 1.086 342 L CA 1.417 56.276 54.840 0.031 0.000 0.760 342 L CB -0.354 41.930 42.059 0.375 0.000 0.910 342 L HN 0.240 nan 8.230 nan 0.000 0.437 343 E N 0.602 120.853 120.200 0.086 0.000 2.072 343 E HA -0.273 4.077 4.350 -0.000 0.000 0.191 343 E C 1.909 178.487 176.600 -0.036 0.000 0.985 343 E CA 1.463 57.862 56.400 -0.002 0.000 0.801 343 E CB 0.053 29.870 29.700 0.194 0.000 0.750 343 E HN 0.361 nan 8.360 nan 0.000 0.452 344 N N 0.552 119.238 118.700 -0.024 0.000 2.069 344 N HA -0.161 4.579 4.740 -0.000 0.000 0.191 344 N C 1.832 177.266 175.510 -0.127 0.000 1.031 344 N CA 1.610 54.632 53.050 -0.047 0.000 0.852 344 N CB -0.162 38.303 38.487 -0.035 0.000 1.018 344 N HN 0.215 nan 8.380 nan 0.000 0.423 345 I N 0.021 120.445 120.570 -0.243 0.000 2.226 345 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 345 I C 2.195 177.953 176.117 -0.597 0.000 1.100 345 I CA 1.108 62.166 61.300 -0.403 0.000 1.374 345 I CB -0.453 37.188 38.000 -0.597 0.000 1.057 345 I HN 0.223 nan 8.210 nan 0.000 0.413 346 A N 0.334 122.756 122.820 -0.663 0.000 2.019 346 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 346 A C 2.073 179.599 177.584 -0.097 0.000 1.164 346 A CA 1.433 53.146 52.037 -0.539 0.000 0.644 346 A CB -0.400 18.459 19.000 -0.236 0.000 0.805 346 A HN 0.313 nan 8.150 nan 0.000 0.449 347 L N -0.430 120.753 121.223 -0.066 0.000 2.249 347 L HA 0.076 4.416 4.340 -0.000 0.000 0.207 347 L C 1.664 178.550 176.870 0.026 0.000 1.090 347 L CA 1.280 56.134 54.840 0.023 0.000 0.802 347 L CB -0.388 41.689 42.059 0.029 0.000 0.947 347 L HN 0.343 nan 8.230 nan 0.000 0.453 348 N N -1.725 116.971 118.700 -0.006 0.000 2.348 348 N HA -0.013 4.727 4.740 -0.000 0.000 0.183 348 N C 0.272 175.814 175.510 0.054 0.000 1.094 348 N CA 0.064 53.129 53.050 0.024 0.000 0.885 348 N CB 0.450 38.945 38.487 0.015 0.000 1.065 348 N HN 0.237 nan 8.380 nan 0.000 0.472 349 D N 2.354 122.784 120.400 0.049 0.000 2.425 349 D HA 0.056 4.696 4.640 -0.000 0.000 0.247 349 D C -1.656 174.779 176.300 0.226 0.000 1.147 349 D CA -1.493 52.604 54.000 0.160 0.000 0.879 349 D CB 2.077 43.001 40.800 0.205 0.000 1.179 349 D HN -0.018 nan 8.370 nan 0.000 0.456 350 P HA -0.134 nan 4.420 nan 0.000 0.220 350 P C 1.053 178.459 177.300 0.177 0.000 1.148 350 P CA 0.808 63.999 63.100 0.152 0.000 0.803 350 P CB -0.030 31.737 31.700 0.111 0.000 0.782 351 Y N -0.772 119.615 120.300 0.144 0.000 2.200 351 Y HA -0.176 4.374 4.550 -0.000 0.000 0.290 351 Y C 1.865 177.762 175.900 -0.006 0.000 1.137 351 Y CA 1.595 59.728 58.100 0.054 0.000 1.163 351 Y CB -0.776 37.709 38.460 0.041 0.000 0.988 351 Y HN -0.178 nan 8.280 nan 0.000 0.518 352 F N -0.449 119.516 119.950 0.025 0.000 2.234 352 F HA -0.090 4.437 4.527 -0.000 0.000 0.296 352 F C 2.239 177.998 175.800 -0.069 0.000 1.089 352 F CA 1.086 59.045 58.000 -0.069 0.000 1.343 352 F CB -0.693 38.287 39.000 -0.034 0.000 1.040 352 F HN -0.012 nan 8.300 nan 0.000 0.498 353 I N -0.354 120.319 120.570 0.171 0.000 2.286 353 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 353 I C 2.627 178.763 176.117 0.031 0.000 1.115 353 I CA 1.209 62.572 61.300 0.105 0.000 1.392 353 I CB -0.368 37.689 38.000 0.095 0.000 1.065 353 I HN 0.127 nan 8.210 nan 0.000 0.418 354 E N 1.643 121.825 120.200 -0.030 0.000 2.031 354 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 354 E C 1.866 178.381 176.600 -0.142 0.000 0.994 354 E CA 1.561 57.908 56.400 -0.088 0.000 0.800 354 E CB 0.097 29.718 29.700 -0.132 0.000 0.752 354 E HN 0.219 nan 8.360 nan 0.000 0.447 355 K N 0.556 120.798 120.400 -0.264 0.000 2.486 355 K HA 0.018 4.338 4.320 -0.000 0.000 0.194 355 K C 0.186 176.701 176.600 -0.142 0.000 1.033 355 K CA 0.150 56.272 56.287 -0.274 0.000 1.004 355 K CB 0.207 32.409 32.500 -0.497 0.000 0.798 355 K HN 0.011 nan 8.250 nan 0.000 0.495 356 K N -0.090 120.283 120.400 -0.046 0.000 3.117 356 K HA -0.188 4.132 4.320 -0.000 0.000 0.269 356 K C -0.715 175.867 176.600 -0.030 0.000 1.098 356 K CA 0.523 56.849 56.287 0.065 0.000 0.785 356 K CB -2.510 30.058 32.500 0.113 0.000 1.242 356 K HN 0.233 nan 8.250 nan 0.000 0.491 357 L N 2.342 123.550 121.223 -0.024 0.000 2.533 357 L HA 0.092 4.432 4.340 -0.000 0.000 0.239 357 L C 0.769 177.749 176.870 0.184 0.000 1.376 357 L CA -0.751 54.087 54.840 -0.004 0.000 1.240 357 L CB -0.916 41.158 42.059 0.024 0.000 1.487 357 L HN 0.089 nan 8.230 nan 0.000 0.419 358 Y N -0.020 120.441 120.300 0.268 0.000 2.397 358 Y HA 0.428 4.978 4.550 -0.000 0.000 0.335 358 Y C -2.397 173.635 175.900 0.219 0.000 1.213 358 Y CA -4.144 54.097 58.100 0.236 0.000 1.391 358 Y CB -0.744 37.837 38.460 0.201 0.000 1.293 358 Y HN 0.137 nan 8.280 nan 0.000 0.557 359 P HA 0.063 nan 4.420 nan 0.000 0.270 359 P C -0.914 176.577 177.300 0.318 0.000 1.242 359 P CA 0.029 63.107 63.100 -0.037 0.000 0.768 359 P CB 0.348 31.867 31.700 -0.301 0.000 0.820 360 N N 2.094 120.940 118.700 0.243 0.000 2.448 360 N HA 0.070 4.810 4.740 -0.000 0.000 0.274 360 N C 1.020 176.713 175.510 0.305 0.000 1.239 360 N CA -0.736 52.533 53.050 0.365 0.000 0.982 360 N CB -0.388 38.320 38.487 0.368 0.000 1.199 360 N HN 0.040 nan 8.380 nan 0.000 0.576 361 V N -0.235 119.812 119.914 0.222 0.000 2.453 361 V HA -0.239 3.881 4.120 -0.000 0.000 0.252 361 V C 0.804 176.974 176.094 0.127 0.000 1.068 361 V CA 2.161 64.555 62.300 0.156 0.000 1.070 361 V CB -0.845 30.926 31.823 -0.086 0.000 0.664 361 V HN 0.600 nan 8.190 nan 0.000 0.461 362 D N -0.871 119.581 120.400 0.087 0.000 2.264 362 D HA -0.128 4.512 4.640 -0.000 0.000 0.208 362 D C 1.718 178.068 176.300 0.084 0.000 0.966 362 D CA 1.094 55.153 54.000 0.098 0.000 0.864 362 D CB -0.205 40.687 40.800 0.155 0.000 0.933 362 D HN 0.605 nan 8.370 nan 0.000 0.499 363 F N 0.634 120.483 119.950 -0.167 0.000 2.084 363 F HA -0.212 4.315 4.527 0.000 0.000 0.296 363 F C 1.916 177.493 175.800 -0.372 0.000 1.111 363 F CA 1.400 59.162 58.000 -0.397 0.000 1.224 363 F CB -0.531 38.034 39.000 -0.726 0.000 0.991 363 F HN -0.091 nan 8.300 nan 0.000 0.471 364 Y N -0.179 120.121 120.300 -0.000 0.000 2.220 364 Y HA -0.138 4.412 4.550 -0.000 0.000 0.291 364 Y C 2.805 178.645 175.900 -0.101 0.000 1.129 364 Y CA 1.345 59.392 58.100 -0.089 0.000 1.161 364 Y CB -1.096 37.400 38.460 0.059 0.000 0.997 364 Y HN -0.017 nan 8.280 nan 0.000 0.522 365 S N -0.013 115.742 115.700 0.093 0.000 2.370 365 S HA -0.202 4.268 4.470 -0.000 0.000 0.226 365 S C 2.405 176.944 174.600 -0.102 0.000 1.033 365 S CA 1.270 59.512 58.200 0.070 0.000 1.011 365 S CB -1.016 62.291 63.200 0.179 0.000 0.852 365 S HN 0.684 nan 8.310 nan 0.000 0.457 366 G N 1.609 110.311 108.800 -0.163 0.000 2.440 366 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 366 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 366 G C 1.333 176.033 174.900 -0.333 0.000 1.154 366 G CA 0.818 45.705 45.100 -0.356 0.000 0.767 366 G HN 0.505 nan 8.290 nan 0.000 0.552 367 I N 0.493 120.881 120.570 -0.302 0.000 2.226 367 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 367 I C 2.645 178.688 176.117 -0.124 0.000 1.100 367 I CA 0.807 61.973 61.300 -0.223 0.000 1.374 367 I CB -0.210 37.637 38.000 -0.254 0.000 1.057 367 I HN 0.142 nan 8.210 nan 0.000 0.413 368 I N 0.450 120.962 120.570 -0.097 0.000 2.286 368 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 368 I C 2.423 178.500 176.117 -0.066 0.000 1.115 368 I CA 1.421 62.693 61.300 -0.048 0.000 1.392 368 I CB -0.238 37.760 38.000 -0.002 0.000 1.065 368 I HN 0.217 nan 8.210 nan 0.000 0.418 369 L N 0.311 121.430 121.223 -0.174 0.000 2.072 369 L HA -0.176 4.164 4.340 -0.000 0.000 0.205 369 L C 2.522 179.383 176.870 -0.016 0.000 1.079 369 L CA 1.379 56.111 54.840 -0.180 0.000 0.752 369 L CB -0.482 41.195 42.059 -0.636 0.000 0.906 369 L HN 0.145 nan 8.230 nan 0.000 0.436 370 K N 0.109 120.500 120.400 -0.016 0.000 2.097 370 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 370 K C 2.195 178.827 176.600 0.052 0.000 1.049 370 K CA 1.280 57.639 56.287 0.120 0.000 0.933 370 K CB -0.214 32.355 32.500 0.114 0.000 0.717 370 K HN 0.269 nan 8.250 nan 0.000 0.442 371 A N 1.038 123.861 122.820 0.005 0.000 1.969 371 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 371 A C 1.957 179.530 177.584 -0.018 0.000 1.169 371 A CA 1.295 53.328 52.037 -0.008 0.000 0.635 371 A CB -0.382 18.607 19.000 -0.019 0.000 0.810 371 A HN 0.201 nan 8.150 nan 0.000 0.445 372 M N -1.252 118.345 119.600 -0.006 0.000 2.595 372 M HA 0.171 4.651 4.480 -0.000 0.000 0.248 372 M C 1.165 177.406 176.300 -0.100 0.000 1.119 372 M CA 0.823 56.097 55.300 -0.043 0.000 1.079 372 M CB 0.178 32.804 32.600 0.045 0.000 1.472 372 M HN 0.603 nan 8.290 nan 0.000 0.501 373 G N 2.110 110.913 108.800 0.005 0.000 2.207 373 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 373 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 373 G C -0.258 174.746 174.900 0.173 0.000 1.053 373 G CA -0.501 44.622 45.100 0.039 0.000 0.764 373 G HN 0.446 nan 8.290 nan 0.000 0.495 374 I N 2.047 122.733 120.570 0.194 0.000 2.378 374 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 374 I C -1.645 174.579 176.117 0.177 0.000 0.992 374 I CA -2.570 58.825 61.300 0.158 0.000 1.154 374 I CB 2.026 40.141 38.000 0.191 0.000 1.315 374 I HN -0.050 nan 8.210 nan 0.000 0.448 375 P HA 0.028 nan 4.420 nan 0.000 0.268 375 P C 0.660 177.664 177.300 -0.494 0.000 1.205 375 P CA -0.145 62.894 63.100 -0.100 0.000 0.771 375 P CB 0.958 32.645 31.700 -0.021 0.000 0.858 376 S N 1.588 116.809 115.700 -0.798 0.000 2.440 376 S HA -0.189 4.281 4.470 -0.000 0.000 0.240 376 S C 1.728 175.698 174.600 -1.050 0.000 1.014 376 S CA 1.506 58.694 58.200 -1.687 0.000 0.980 376 S CB -1.429 61.287 63.200 -0.806 0.000 0.775 376 S HN 0.620 nan 8.310 nan 0.000 0.499 377 S N 0.704 116.079 115.700 -0.542 0.000 2.515 377 S HA 0.185 4.655 4.470 -0.000 0.000 0.231 377 S C 1.501 175.989 174.600 -0.186 0.000 0.987 377 S CA 0.448 58.438 58.200 -0.351 0.000 0.936 377 S CB -0.402 62.487 63.200 -0.518 0.000 0.766 377 S HN 0.365 nan 8.310 nan 0.000 0.528 378 M N 0.443 119.893 119.600 -0.249 0.000 2.428 378 M HA 0.390 4.870 4.480 -0.000 0.000 0.239 378 M C 0.793 177.080 176.300 -0.022 0.000 1.121 378 M CA -0.115 55.130 55.300 -0.092 0.000 1.019 378 M CB -1.026 31.526 32.600 -0.080 0.000 1.485 378 M HN 0.409 nan 8.290 nan 0.000 0.484 379 F N 0.238 120.011 119.950 -0.296 0.000 2.098 379 F HA -0.147 4.380 4.527 0.000 0.000 0.294 379 F C 2.146 177.275 175.800 -1.119 0.000 1.107 379 F CA 0.917 58.517 58.000 -0.667 0.000 1.234 379 F CB -0.485 38.210 39.000 -0.508 0.000 1.002 379 F HN 0.105 nan 8.300 nan 0.000 0.472 380 T N -0.088 114.241 114.554 -0.376 0.000 2.995 380 T HA -0.071 4.279 4.350 -0.000 0.000 0.269 380 T C 1.968 176.591 174.700 -0.129 0.000 1.091 380 T CA 0.477 62.456 62.100 -0.201 0.000 1.128 380 T CB -0.248 68.693 68.868 0.120 0.000 0.891 380 T HN 0.002 nan 8.240 nan 0.000 0.492 381 V N 1.399 121.221 119.914 -0.153 0.000 2.307 381 V HA -0.105 4.015 4.120 -0.000 0.000 0.245 381 V C 2.323 178.342 176.094 -0.125 0.000 1.045 381 V CA 1.398 63.630 62.300 -0.113 0.000 1.024 381 V CB -0.497 31.276 31.823 -0.084 0.000 0.651 381 V HN 0.486 nan 8.190 nan 0.000 0.449 382 I N -0.754 119.695 120.570 -0.202 0.000 2.226 382 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 382 I C 2.314 178.348 176.117 -0.139 0.000 1.100 382 I CA 1.868 63.032 61.300 -0.227 0.000 1.374 382 I CB -0.397 37.471 38.000 -0.220 0.000 1.057 382 I HN 0.237 nan 8.210 nan 0.000 0.413 383 F N 0.612 120.422 119.950 -0.233 0.000 2.186 383 F HA -0.177 4.351 4.527 0.000 0.000 0.299 383 F C 2.686 178.378 175.800 -0.180 0.000 1.090 383 F CA 0.437 58.244 58.000 -0.323 0.000 1.307 383 F CB -0.393 38.463 39.000 -0.241 0.000 1.019 383 F HN 0.049 nan 8.300 nan 0.000 0.489 384 A N 0.378 123.249 122.820 0.086 0.000 1.930 384 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 384 A C 2.182 179.739 177.584 -0.045 0.000 1.175 384 A CA 1.330 53.397 52.037 0.050 0.000 0.627 384 A CB -0.768 18.350 19.000 0.196 0.000 0.815 384 A HN 0.444 nan 8.150 nan 0.000 0.443 385 M N -0.111 119.457 119.600 -0.053 0.000 2.080 385 M HA -0.183 4.297 4.480 -0.000 0.000 0.260 385 M C 2.262 178.506 176.300 -0.093 0.000 1.068 385 M CA 2.007 57.262 55.300 -0.076 0.000 1.109 385 M CB -0.294 32.193 32.600 -0.187 0.000 1.342 385 M HN 0.398 nan 8.290 nan 0.000 0.405 386 A N 0.296 123.024 122.820 -0.153 0.000 1.902 386 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 386 A C 2.056 179.605 177.584 -0.058 0.000 1.181 386 A CA 1.958 53.913 52.037 -0.137 0.000 0.623 386 A CB -0.703 18.222 19.000 -0.124 0.000 0.818 386 A HN 0.576 nan 8.150 nan 0.000 0.443 387 R N 0.014 120.371 120.500 -0.239 0.000 2.189 387 R HA -0.037 4.303 4.340 -0.000 0.000 0.223 387 R C 1.794 177.640 176.300 -0.758 0.000 1.092 387 R CA 1.898 57.657 56.100 -0.570 0.000 0.989 387 R CB -1.388 28.374 30.300 -0.898 0.000 0.876 387 R HN 0.464 nan 8.270 nan 0.000 0.457 388 T N -0.504 113.822 114.554 -0.379 0.000 2.803 388 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 388 T C 1.692 176.429 174.700 0.060 0.000 1.052 388 T CA 1.394 63.498 62.100 0.007 0.000 1.136 388 T CB -0.332 68.641 68.868 0.175 0.000 0.864 388 T HN 0.142 nan 8.240 nan 0.000 0.467 389 V N 1.326 121.243 119.914 0.004 0.000 2.427 389 V HA -0.010 4.110 4.120 -0.000 0.000 0.248 389 V C 2.505 178.596 176.094 -0.005 0.000 1.051 389 V CA 2.218 64.512 62.300 -0.010 0.000 1.048 389 V CB -0.985 30.779 31.823 -0.097 0.000 0.666 389 V HN 0.545 nan 8.190 nan 0.000 0.456 390 G N -1.118 107.652 108.800 -0.050 0.000 2.402 390 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 390 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 390 G C 1.340 176.407 174.900 0.278 0.000 1.162 390 G CA 0.858 45.980 45.100 0.038 0.000 0.777 390 G HN 0.583 nan 8.290 nan 0.000 0.539 391 W N 0.891 122.293 121.300 0.169 0.000 2.342 391 W HA 0.059 4.719 4.660 0.000 0.000 0.297 391 W C 2.484 179.109 176.519 0.177 0.000 1.213 391 W CA 0.227 57.669 57.345 0.161 0.000 1.251 391 W CB -0.856 28.650 29.460 0.077 0.000 1.136 391 W HN 0.202 nan 8.180 nan 0.000 0.526 392 I N -0.018 120.752 120.570 0.333 0.000 2.394 392 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 392 I C 2.531 178.823 176.117 0.292 0.000 1.136 392 I CA 1.285 62.739 61.300 0.257 0.000 1.425 392 I CB -0.814 37.250 38.000 0.107 0.000 1.079 392 I HN -0.179 nan 8.210 nan 0.000 0.425 393 A N 0.167 123.096 122.820 0.181 0.000 1.898 393 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 393 A C 2.220 179.839 177.584 0.057 0.000 1.181 393 A CA 1.399 53.470 52.037 0.056 0.000 0.620 393 A CB -0.827 18.131 19.000 -0.070 0.000 0.819 393 A HN 0.406 nan 8.150 nan 0.000 0.442 394 H N -3.033 116.142 119.070 0.174 0.000 2.395 394 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 394 H C 1.965 177.389 175.328 0.159 0.000 1.070 394 H CA 1.586 57.725 56.048 0.151 0.000 1.356 394 H CB -0.267 29.606 29.762 0.185 0.000 1.401 394 H HN 0.812 nan 8.280 nan 0.000 0.524 395 W N 2.155 123.550 121.300 0.159 0.000 2.358 395 W HA -0.168 4.492 4.660 -0.000 0.000 0.303 395 W C 2.424 178.981 176.519 0.065 0.000 1.208 395 W CA 1.692 59.077 57.345 0.066 0.000 1.274 395 W CB -0.208 29.300 29.460 0.081 0.000 1.138 395 W HN -0.099 nan 8.180 nan 0.000 0.515 396 S N 0.010 115.801 115.700 0.151 0.000 2.383 396 S HA -0.228 4.242 4.470 -0.000 0.000 0.227 396 S C 1.660 176.198 174.600 -0.104 0.000 1.026 396 S CA 1.558 59.725 58.200 -0.055 0.000 0.981 396 S CB -0.453 62.798 63.200 0.084 0.000 0.818 396 S HN 0.455 nan 8.310 nan 0.000 0.472 397 E N 0.856 121.021 120.200 -0.058 0.000 2.072 397 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 397 E C 2.156 178.693 176.600 -0.104 0.000 0.985 397 E CA 0.785 57.142 56.400 -0.073 0.000 0.801 397 E CB -0.142 29.521 29.700 -0.062 0.000 0.750 397 E HN 0.305 nan 8.360 nan 0.000 0.452 398 M N 0.355 119.870 119.600 -0.142 0.000 2.106 398 M HA -0.219 4.261 4.480 -0.000 0.000 0.259 398 M C 1.473 177.596 176.300 -0.294 0.000 1.068 398 M CA 1.915 57.084 55.300 -0.218 0.000 1.100 398 M CB -0.660 31.776 32.600 -0.273 0.000 1.351 398 M HN 0.259 nan 8.290 nan 0.000 0.404 399 H N -0.680 118.190 119.070 -0.332 0.000 2.495 399 H HA -0.031 4.525 4.556 0.000 0.000 0.287 399 H C 2.203 177.401 175.328 -0.217 0.000 1.033 399 H CA 1.491 57.334 56.048 -0.341 0.000 1.307 399 H CB 0.242 29.668 29.762 -0.559 0.000 1.401 399 H HN 0.577 nan 8.280 nan 0.000 0.555 400 S N -0.331 115.331 115.700 -0.064 0.000 2.470 400 S HA -0.087 4.383 4.470 -0.000 0.000 0.225 400 S C 1.441 176.010 174.600 -0.053 0.000 1.006 400 S CA 0.792 58.959 58.200 -0.056 0.000 0.934 400 S CB 0.242 63.407 63.200 -0.057 0.000 0.778 400 S HN 0.239 nan 8.310 nan 0.000 0.517 401 D N 1.836 122.197 120.400 -0.065 0.000 2.312 401 D HA 0.198 4.838 4.640 -0.000 0.000 0.211 401 D C 1.437 177.706 176.300 -0.052 0.000 0.964 401 D CA 1.285 55.250 54.000 -0.059 0.000 0.877 401 D CB -0.166 40.592 40.800 -0.070 0.000 0.924 401 D HN 0.674 nan 8.370 nan 0.000 0.515 402 G N 0.074 108.844 108.800 -0.050 0.000 2.148 402 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.157 402 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.157 402 G C 0.483 175.361 174.900 -0.037 0.000 1.012 402 G CA 0.012 45.091 45.100 -0.036 0.000 0.677 402 G HN 0.233 nan 8.290 nan 0.000 0.506 403 M N 0.226 119.788 119.600 -0.064 0.000 2.460 403 M HA -0.176 4.304 4.480 -0.000 0.000 0.182 403 M C 0.936 177.192 176.300 -0.073 0.000 0.903 403 M CA 1.314 56.556 55.300 -0.096 0.000 0.555 403 M CB -0.324 32.279 32.600 0.004 0.000 1.106 403 M HN 0.535 nan 8.290 nan 0.000 0.867 404 K N 3.574 123.924 120.400 -0.083 0.000 2.294 404 K HA 0.204 4.524 4.320 -0.000 0.000 0.288 404 K C -0.411 176.147 176.600 -0.071 0.000 1.072 404 K CA 0.059 56.306 56.287 -0.068 0.000 0.960 404 K CB -0.464 31.993 32.500 -0.071 0.000 1.043 404 K HN 0.660 nan 8.250 nan 0.000 0.455 405 I N 2.446 122.985 120.570 -0.051 0.000 2.741 405 I HA -0.117 4.053 4.170 -0.000 0.000 0.288 405 I C 0.759 176.846 176.117 -0.049 0.000 1.192 405 I CA -0.014 61.261 61.300 -0.041 0.000 1.426 405 I CB 0.243 38.230 38.000 -0.021 0.000 1.367 405 I HN 0.611 nan 8.210 nan 0.000 0.563 406 A N 8.087 130.878 122.820 -0.048 0.000 2.473 406 A HA 0.216 4.536 4.320 -0.000 0.000 0.282 406 A C 0.491 178.055 177.584 -0.033 0.000 1.163 406 A CA -0.029 51.976 52.037 -0.053 0.000 0.827 406 A CB -0.361 18.616 19.000 -0.039 0.000 1.098 406 A HN 0.806 nan 8.150 nan 0.000 0.515 407 R N 3.486 123.958 120.500 -0.045 0.000 2.653 407 R HA 0.243 4.583 4.340 -0.000 0.000 0.269 407 R C -2.332 173.935 176.300 -0.055 0.000 1.603 407 R CA -1.037 55.041 56.100 -0.036 0.000 1.671 407 R CB 0.911 31.189 30.300 -0.036 0.000 1.300 407 R HN 0.711 nan 8.270 nan 0.000 0.668 408 P HA 0.221 nan 4.420 nan 0.000 0.274 408 P C -0.346 176.916 177.300 -0.063 0.000 1.260 408 P CA -0.423 62.660 63.100 -0.027 0.000 0.793 408 P CB 0.994 32.750 31.700 0.093 0.000 1.048 409 R N -0.438 120.002 120.500 -0.100 0.000 2.719 409 R HA 0.462 4.802 4.340 -0.000 0.000 0.233 409 R C 0.257 176.582 176.300 0.043 0.000 1.257 409 R CA -0.549 55.483 56.100 -0.113 0.000 1.109 409 R CB 0.505 30.584 30.300 -0.369 0.000 1.447 409 R HN 0.710 nan 8.270 nan 0.000 0.537 410 Q N -0.283 119.588 119.800 0.119 0.000 2.418 410 Q HA 0.483 4.823 4.340 -0.000 0.000 0.282 410 Q C -1.352 174.795 176.000 0.244 0.000 1.044 410 Q CA -1.049 54.865 55.803 0.186 0.000 0.813 410 Q CB 1.566 30.405 28.738 0.167 0.000 1.428 410 Q HN 0.280 nan 8.270 nan 0.000 0.402 411 L N 2.443 123.820 121.223 0.256 0.000 2.268 411 L HA 0.386 4.726 4.340 -0.000 0.000 0.289 411 L C -1.577 175.377 176.870 0.140 0.000 1.064 411 L CA -0.313 54.619 54.840 0.153 0.000 0.824 411 L CB 0.170 42.203 42.059 -0.045 0.000 1.202 411 L HN 0.712 nan 8.230 nan 0.000 0.433 412 Y N 3.850 124.180 120.300 0.049 0.000 2.359 412 Y HA 0.399 4.949 4.550 -0.000 0.000 0.334 412 Y C 0.877 176.776 175.900 -0.001 0.000 1.058 412 Y CA 0.552 58.671 58.100 0.033 0.000 1.244 412 Y CB 1.022 39.509 38.460 0.045 0.000 1.187 412 Y HN 0.780 nan 8.280 nan 0.000 0.510 413 T N 1.734 115.927 114.554 -0.602 0.000 3.393 413 T HA 0.422 4.772 4.350 -0.000 0.000 0.298 413 T C 0.497 174.818 174.700 -0.632 0.000 1.004 413 T CA -0.034 61.788 62.100 -0.464 0.000 0.956 413 T CB -0.372 68.339 68.868 -0.261 0.000 1.182 413 T HN 0.745 nan 8.240 nan 0.000 0.497 414 G N 0.378 108.438 108.800 -1.233 0.000 2.543 414 G HA2 0.523 4.483 3.960 -0.000 0.000 0.267 414 G HA3 0.523 4.483 3.960 -0.000 0.000 0.267 414 G C -0.910 173.813 174.900 -0.294 0.000 1.406 414 G CA -1.034 43.637 45.100 -0.715 0.000 1.048 414 G HN 0.334 nan 8.290 nan 0.000 0.548 415 Y N 0.697 121.011 120.300 0.024 0.000 2.610 415 Y HA 0.180 4.730 4.550 0.000 0.000 0.332 415 Y C 1.227 177.255 175.900 0.215 0.000 1.201 415 Y CA 0.311 58.476 58.100 0.108 0.000 1.465 415 Y CB 0.432 38.954 38.460 0.102 0.000 1.283 415 Y HN 0.425 nan 8.280 nan 0.000 0.563 416 E N 2.048 122.444 120.200 0.328 0.000 2.397 416 E HA 0.057 4.407 4.350 -0.000 0.000 0.254 416 E C -0.116 176.608 176.600 0.207 0.000 1.231 416 E CA -0.642 55.901 56.400 0.239 0.000 0.954 416 E CB 0.302 30.097 29.700 0.158 0.000 1.024 416 E HN 0.239 nan 8.360 nan 0.000 0.481 417 K N 1.796 122.273 120.400 0.127 0.000 2.451 417 K HA -0.001 4.319 4.320 -0.000 0.000 0.280 417 K C -0.713 175.934 176.600 0.079 0.000 1.020 417 K CA 0.270 56.610 56.287 0.089 0.000 1.008 417 K CB 0.144 32.675 32.500 0.053 0.000 0.917 417 K HN 0.617 nan 8.250 nan 0.000 0.478 418 R N 2.041 122.577 120.500 0.060 0.000 2.604 418 R HA 0.333 4.673 4.340 -0.000 0.000 0.281 418 R C -1.076 175.246 176.300 0.038 0.000 1.020 418 R CA -0.985 55.133 56.100 0.030 0.000 0.899 418 R CB 0.834 31.122 30.300 -0.021 0.000 1.205 418 R HN 0.325 nan 8.270 nan 0.000 0.450 419 D N 1.687 122.105 120.400 0.031 0.000 2.400 419 D HA 0.031 4.671 4.640 -0.000 0.000 0.238 419 D C -0.963 175.384 176.300 0.077 0.000 1.157 419 D CA 0.395 54.426 54.000 0.051 0.000 0.889 419 D CB 0.510 41.322 40.800 0.019 0.000 1.199 419 D HN 0.397 nan 8.370 nan 0.000 0.436 420 F N 1.662 121.594 119.950 -0.030 0.000 2.411 420 F HA 0.364 4.891 4.527 -0.000 0.000 0.352 420 F C -0.383 175.401 175.800 -0.026 0.000 1.123 420 F CA -0.928 57.052 58.000 -0.034 0.000 1.044 420 F CB 1.034 40.018 39.000 -0.027 0.000 1.135 420 F HN -0.072 nan 8.300 nan 0.000 0.461 421 K N 4.934 124.783 120.400 -0.918 0.000 2.579 421 K HA 0.328 4.648 4.320 -0.000 0.000 0.250 421 K C -1.197 174.862 176.600 -0.900 0.000 0.952 421 K CA -0.458 55.394 56.287 -0.725 0.000 0.857 421 K CB 1.543 33.845 32.500 -0.330 0.000 1.123 421 K HN 0.526 nan 8.250 nan 0.000 0.433 422 S N 2.817 118.006 115.700 -0.852 0.000 2.548 422 S HA 0.233 4.703 4.470 -0.000 0.000 0.277 422 S C -0.294 174.191 174.600 -0.192 0.000 1.315 422 S CA -0.310 57.637 58.200 -0.421 0.000 1.050 422 S CB 0.420 63.592 63.200 -0.047 0.000 0.918 422 S HN 0.576 nan 8.310 nan 0.000 0.497 423 D N 3.008 123.338 120.400 -0.115 0.000 2.501 423 D HA 0.260 4.900 4.640 -0.000 0.000 0.226 423 D C 0.395 176.678 176.300 -0.028 0.000 1.198 423 D CA 0.013 53.971 54.000 -0.070 0.000 0.830 423 D CB -0.069 40.691 40.800 -0.067 0.000 1.014 423 D HN 0.676 nan 8.370 nan 0.000 0.496 424 I N -3.393 117.172 120.570 -0.008 0.000 3.133 424 I HA 0.615 4.785 4.170 -0.000 0.000 0.311 424 I C -0.378 175.746 176.117 0.011 0.000 1.072 424 I CA -0.835 60.470 61.300 0.009 0.000 1.015 424 I CB 2.328 40.344 38.000 0.027 0.000 1.233 424 I HN -0.462 nan 8.210 nan 0.000 0.473 425 K N 3.077 123.485 120.400 0.013 0.000 2.950 425 K HA 0.498 4.818 4.320 -0.000 0.000 0.199 425 K C -1.304 175.304 176.600 0.014 0.000 1.144 425 K CA -0.245 56.050 56.287 0.013 0.000 0.983 425 K CB 0.690 33.194 32.500 0.006 0.000 1.187 425 K HN 0.975 nan 8.250 nan 0.000 0.595 426 R N 0.000 120.511 120.500 0.019 0.000 2.786 426 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 426 R CA 0.000 56.110 56.100 0.017 0.000 0.921 426 R CB 0.000 30.309 30.300 0.015 0.000 0.687 426 R HN 0.000 nan 8.270 nan 0.000 0.535