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 1b51_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADVPAGVQLA DKQTLVRNNG SEVQSLDPHK IEGVPESNVS RDLFEGLLIS DATA SEQUENCE DVEGHPSPGV AEKWENKDFK VWTFHLRENA KWSDGTPVTA HDFVYSWQRL DATA SEQUENCE ADPNTASPYA SYLQYGHIAN IDDIIAGKKP ATDLGVKALD DHTFEVTLSE DATA SEQUENCE PVPYFYKLLV HPSVSPVPKS AVEKFGDKWT QPANIVTNGA YKLKNWVVNE DATA SEQUENCE RIVLERNPQY WDNAKTVINQ VTYLPISSEV TDVNRYRSGE IDMTYNNMPI DATA SEQUENCE ELFQKLKKEI PNEVRVDPYL cTYYYEINNQ KAPFNDVRVR TALKLALDRD DATA SEQUENCE IIVNKVKNQG DLPAYSYTPP YTDGAKLVEP EWFKWSQQKR NEEAKKLLAE DATA SEQUENCE AGFTADKPLT FDLLYNTSDL HKKLAIAVAS IWKKNLGVNV NLENQEWKTF DATA SEQUENCE LDTRHQGTFD VARAGWcADY NEPTSFLNTM LSDSSNNTAH YKSPAFDKLI DATA SEQUENCE ADTLKVADDT QRSELYAKAE QQLDKDSAIV PVYYYVNARL VKPWVGGYTG DATA SEQUENCE KDPLDNIYVK NLYIIKH 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 0.000 177.623 177.584 0.065 0.000 1.274 1 A CA 0.000 52.115 52.037 0.129 0.000 0.836 1 A CB 0.000 19.128 19.000 0.212 0.000 0.831 2 D N 1.955 122.400 120.400 0.075 0.000 2.477 2 D HA 0.406 5.086 4.640 0.066 0.000 0.239 2 D C -0.290 175.962 176.300 -0.081 0.000 1.102 2 D CA 0.046 54.052 54.000 0.011 0.000 0.901 2 D CB 1.533 42.361 40.800 0.046 0.000 1.026 2 D HN 0.282 nan 8.370 nan 0.000 0.515 3 V N 3.958 123.733 119.914 -0.233 0.000 2.470 3 V HA 0.143 4.302 4.120 0.066 0.000 0.276 3 V C -1.699 174.249 176.094 -0.245 0.000 1.040 3 V CA -1.201 60.800 62.300 -0.498 0.000 1.008 3 V CB 0.253 31.774 31.823 -0.504 0.000 0.990 3 V HN 0.301 nan 8.190 nan 0.000 0.477 4 P HA 0.192 nan 4.420 nan 0.000 0.266 4 P C -0.031 177.238 177.300 -0.052 0.000 1.195 4 P CA -0.056 63.013 63.100 -0.052 0.000 0.768 4 P CB 0.407 32.118 31.700 0.018 0.000 0.838 5 A N 2.717 125.521 122.820 -0.026 0.000 2.584 5 A HA 0.368 4.727 4.320 0.066 0.000 0.239 5 A C 1.615 179.193 177.584 -0.010 0.000 1.043 5 A CA 0.783 52.808 52.037 -0.019 0.000 0.756 5 A CB -1.271 17.725 19.000 -0.007 0.000 0.963 5 A HN 0.966 nan 8.150 nan 0.000 0.511 6 G N 0.447 109.241 108.800 -0.010 0.000 2.205 6 G HA2 -0.095 3.905 3.960 0.066 0.000 0.261 6 G HA3 -0.095 3.905 3.960 0.066 0.000 0.261 6 G C 0.662 175.568 174.900 0.011 0.000 0.980 6 G CA 0.715 45.816 45.100 0.002 0.000 0.632 6 G HN 2.409 nan 8.290 nan 0.000 0.533 7 V N -0.738 119.177 119.914 0.003 0.000 2.649 7 V HA 0.663 4.823 4.120 0.066 0.000 0.292 7 V C 0.287 176.396 176.094 0.024 0.000 1.055 7 V CA -0.430 61.890 62.300 0.033 0.000 1.023 7 V CB 1.575 33.436 31.823 0.063 0.000 0.992 7 V HN 0.346 nan 8.190 nan 0.000 0.480 8 Q N 4.280 124.112 119.800 0.053 0.000 2.296 8 Q HA 0.491 4.870 4.340 0.066 0.000 0.257 8 Q C -0.776 175.265 176.000 0.068 0.000 0.942 8 Q CA -0.415 55.414 55.803 0.042 0.000 0.939 8 Q CB 1.687 30.448 28.738 0.038 0.000 1.198 8 Q HN 0.791 nan 8.270 nan 0.000 0.429 9 L N 1.712 122.964 121.223 0.048 0.000 2.395 9 L HA 0.388 4.767 4.340 0.066 0.000 0.269 9 L C 0.463 177.367 176.870 0.056 0.000 1.133 9 L CA -0.546 54.340 54.840 0.077 0.000 0.812 9 L CB 0.811 42.903 42.059 0.056 0.000 1.125 9 L HN 0.612 nan 8.230 nan 0.000 0.452 10 A N 1.339 124.203 122.820 0.073 0.000 2.445 10 A HA 0.057 4.416 4.320 0.066 0.000 0.242 10 A C 0.648 178.232 177.584 0.001 0.000 1.075 10 A CA -0.350 51.696 52.037 0.014 0.000 0.777 10 A CB 0.183 19.189 19.000 0.010 0.000 1.013 10 A HN 0.849 nan 8.150 nan 0.000 0.493 11 D N 0.188 120.567 120.400 -0.035 0.000 2.117 11 D HA -0.058 4.622 4.640 0.066 0.000 0.197 11 D C 0.667 176.956 176.300 -0.018 0.000 0.987 11 D CA 1.539 55.522 54.000 -0.028 0.000 0.829 11 D CB 0.087 40.859 40.800 -0.046 0.000 0.961 11 D HN 0.574 nan 8.370 nan 0.000 0.460 12 K N 1.275 121.656 120.400 -0.031 0.000 2.264 12 K HA 0.110 4.470 4.320 0.066 0.000 0.277 12 K C -0.527 176.080 176.600 0.011 0.000 1.067 12 K CA -0.303 55.974 56.287 -0.017 0.000 0.900 12 K CB 0.598 33.075 32.500 -0.039 0.000 1.124 12 K HN -0.183 nan 8.250 nan 0.000 0.469 13 Q N 3.288 123.108 119.800 0.033 0.000 2.771 13 Q HA 0.108 4.488 4.340 0.066 0.000 0.239 13 Q C -0.632 175.401 176.000 0.055 0.000 1.231 13 Q CA -0.125 55.716 55.803 0.062 0.000 1.056 13 Q CB 0.979 29.764 28.738 0.078 0.000 1.284 13 Q HN 0.717 nan 8.270 nan 0.000 0.558 14 T N -1.538 113.040 114.554 0.040 0.000 2.893 14 T HA 0.765 5.155 4.350 0.066 0.000 0.291 14 T C -0.695 174.011 174.700 0.009 0.000 1.028 14 T CA -0.878 61.231 62.100 0.016 0.000 0.995 14 T CB 1.869 70.738 68.868 0.002 0.000 1.051 14 T HN 0.231 nan 8.240 nan 0.000 0.470 15 L N 1.976 123.174 121.223 -0.042 0.000 2.422 15 L HA 0.828 5.207 4.340 0.066 0.000 0.264 15 L C -1.546 175.242 176.870 -0.137 0.000 0.984 15 L CA -0.715 54.080 54.840 -0.074 0.000 0.819 15 L CB 2.370 44.358 42.059 -0.120 0.000 1.330 15 L HN 0.719 nan 8.230 nan 0.000 0.410 16 V N 4.817 124.658 119.914 -0.121 0.000 2.444 16 V HA 0.617 4.776 4.120 0.066 0.000 0.294 16 V C -0.350 175.635 176.094 -0.183 0.000 1.022 16 V CA -0.569 61.639 62.300 -0.153 0.000 0.850 16 V CB 1.649 33.427 31.823 -0.075 0.000 0.992 16 V HN 0.710 nan 8.190 nan 0.000 0.426 17 R N 2.868 123.189 120.500 -0.298 0.000 2.562 17 R HA 0.473 4.853 4.340 0.066 0.000 0.298 17 R C -0.615 175.602 176.300 -0.138 0.000 0.961 17 R CA -0.849 55.096 56.100 -0.259 0.000 0.881 17 R CB 1.915 31.945 30.300 -0.451 0.000 1.159 17 R HN 0.683 nan 8.270 nan 0.000 0.450 18 N N 0.674 119.353 118.700 -0.035 0.000 2.524 18 N HA 0.046 4.825 4.740 0.066 0.000 0.283 18 N C -0.153 175.394 175.510 0.061 0.000 1.142 18 N CA -0.104 52.950 53.050 0.007 0.000 0.984 18 N CB 0.905 39.409 38.487 0.027 0.000 1.155 18 N HN 0.493 nan 8.380 nan 0.000 0.467 19 N N 1.127 119.800 118.700 -0.045 0.000 2.241 19 N HA 0.230 5.009 4.740 0.066 0.000 0.238 19 N C 0.690 175.765 175.510 -0.725 0.000 1.244 19 N CA 0.538 53.495 53.050 -0.155 0.000 0.880 19 N CB 0.169 38.658 38.487 0.003 0.000 1.179 19 N HN 0.760 nan 8.380 nan 0.000 0.513 20 G N -0.165 108.133 108.800 -0.837 0.000 2.507 20 G HA2 -0.314 3.686 3.960 0.066 0.000 0.240 20 G HA3 -0.314 3.686 3.960 0.066 0.000 0.240 20 G C 0.122 174.664 174.900 -0.597 0.000 1.119 20 G CA 0.836 45.306 45.100 -1.049 0.000 0.664 20 G HN 1.036 nan 8.290 nan 0.000 0.516 21 S N -1.161 114.245 115.700 -0.491 0.000 2.636 21 S HA 0.565 5.075 4.470 0.066 0.000 0.266 21 S C -1.015 173.504 174.600 -0.135 0.000 1.147 21 S CA 0.075 58.111 58.200 -0.273 0.000 0.815 21 S CB 2.109 65.116 63.200 -0.322 0.000 1.119 21 S HN 0.988 nan 8.310 nan 0.000 0.470 22 E N 1.456 121.661 120.200 0.008 0.000 2.344 22 E HA 0.404 4.793 4.350 0.066 0.000 0.270 22 E C 0.284 176.970 176.600 0.144 0.000 1.021 22 E CA -0.475 55.980 56.400 0.091 0.000 0.887 22 E CB 0.667 30.449 29.700 0.137 0.000 0.997 22 E HN 0.844 nan 8.360 nan 0.000 0.429 23 V N 2.579 122.555 119.914 0.104 0.000 3.096 23 V HA 0.014 4.173 4.120 0.066 0.000 0.306 23 V C 1.131 177.342 176.094 0.196 0.000 1.088 23 V CA -0.059 62.307 62.300 0.110 0.000 1.129 23 V CB 0.896 32.674 31.823 -0.074 0.000 1.014 23 V HN 0.850 nan 8.190 nan 0.000 0.486 24 Q N 1.351 121.264 119.800 0.188 0.000 2.084 24 Q HA 0.060 4.439 4.340 0.066 0.000 0.202 24 Q C 1.071 177.151 176.000 0.134 0.000 0.978 24 Q CA 1.757 57.640 55.803 0.135 0.000 0.844 24 Q CB 0.147 28.932 28.738 0.079 0.000 0.898 24 Q HN 0.980 nan 8.270 nan 0.000 0.426 25 S N -2.486 113.268 115.700 0.090 0.000 2.643 25 S HA 0.288 4.797 4.470 0.066 0.000 0.266 25 S C -0.979 173.567 174.600 -0.091 0.000 1.130 25 S CA -0.783 57.467 58.200 0.083 0.000 0.817 25 S CB 0.193 63.425 63.200 0.053 0.000 1.107 25 S HN 0.166 nan 8.310 nan 0.000 0.471 26 L N 1.252 122.375 121.223 -0.166 0.000 2.693 26 L HA 0.389 4.769 4.340 0.066 0.000 0.235 26 L C 0.088 176.842 176.870 -0.194 0.000 1.127 26 L CA -0.038 54.649 54.840 -0.255 0.000 0.914 26 L CB 0.293 42.116 42.059 -0.394 0.000 1.193 26 L HN 0.577 nan 8.230 nan 0.000 0.502 27 D N 1.371 121.662 120.400 -0.181 0.000 2.325 27 D HA 0.120 4.799 4.640 0.066 0.000 0.251 27 D C -1.696 174.540 176.300 -0.106 0.000 1.196 27 D CA -1.938 52.007 54.000 -0.092 0.000 0.866 27 D CB 1.949 42.809 40.800 0.100 0.000 1.101 27 D HN -0.121 nan 8.370 nan 0.000 0.476 28 P HA -0.116 nan 4.420 nan 0.000 0.218 28 P C 0.386 177.621 177.300 -0.108 0.000 1.146 28 P CA 1.295 64.231 63.100 -0.273 0.000 0.813 28 P CB 0.060 31.483 31.700 -0.462 0.000 0.778 29 H N -1.562 117.495 119.070 -0.022 0.000 2.539 29 H HA 0.164 4.760 4.556 0.066 0.000 0.267 29 H C 0.897 176.240 175.328 0.025 0.000 0.982 29 H CA 0.073 56.120 56.048 -0.001 0.000 1.146 29 H CB 0.282 30.048 29.762 0.007 0.000 1.382 29 H HN -0.022 nan 8.280 nan 0.000 0.577 30 K N 1.161 121.636 120.400 0.126 0.000 2.478 30 K HA 0.218 4.578 4.320 0.066 0.000 0.205 30 K C -0.037 176.601 176.600 0.064 0.000 1.033 30 K CA 0.036 56.375 56.287 0.088 0.000 1.091 30 K CB 0.780 33.329 32.500 0.082 0.000 0.844 30 K HN 0.384 nan 8.250 nan 0.000 0.507 31 I N -2.042 118.574 120.570 0.076 0.000 2.846 31 I HA 0.359 4.568 4.170 0.066 0.000 0.307 31 I C 0.492 176.724 176.117 0.193 0.000 1.053 31 I CA -0.697 60.651 61.300 0.080 0.000 1.050 31 I CB 2.046 40.050 38.000 0.006 0.000 1.239 31 I HN -0.016 nan 8.210 nan 0.000 0.439 32 E N 2.310 122.641 120.200 0.219 0.000 2.712 32 E HA 0.302 4.692 4.350 0.066 0.000 0.221 32 E C 0.285 177.069 176.600 0.306 0.000 0.943 32 E CA -0.336 56.309 56.400 0.408 0.000 1.259 32 E CB 0.919 30.828 29.700 0.348 0.000 1.167 32 E HN 0.833 nan 8.360 nan 0.000 0.569 33 G N 0.700 109.656 108.800 0.260 0.000 2.552 33 G HA2 0.384 4.384 3.960 0.066 0.000 0.324 33 G HA3 0.384 4.384 3.960 0.066 0.000 0.324 33 G C 0.830 175.842 174.900 0.186 0.000 1.217 33 G CA -0.461 44.859 45.100 0.368 0.000 0.989 33 G HN -0.049 nan 8.290 nan 0.000 0.490 34 V N 1.212 121.221 119.914 0.159 0.000 2.295 34 V HA -0.094 4.066 4.120 0.066 0.000 0.246 34 V C -0.094 176.001 176.094 0.002 0.000 1.049 34 V CA 2.209 64.535 62.300 0.044 0.000 1.024 34 V CB -0.886 30.982 31.823 0.075 0.000 0.648 34 V HN 0.525 nan 8.190 nan 0.000 0.447 35 P HA -0.125 nan 4.420 nan 0.000 0.216 35 P C 1.445 178.649 177.300 -0.161 0.000 1.150 35 P CA 1.258 64.251 63.100 -0.178 0.000 0.837 35 P CB 0.043 31.527 31.700 -0.359 0.000 0.786 36 E N -0.808 119.362 120.200 -0.050 0.000 2.047 36 E HA -0.096 4.293 4.350 0.066 0.000 0.191 36 E C 2.144 178.640 176.600 -0.173 0.000 0.987 36 E CA 1.392 57.737 56.400 -0.091 0.000 0.799 36 E CB -1.022 28.684 29.700 0.010 0.000 0.752 36 E HN 0.120 nan 8.360 nan 0.000 0.449 37 S N 0.781 116.387 115.700 -0.156 0.000 2.402 37 S HA -0.077 4.432 4.470 0.066 0.000 0.229 37 S C 1.557 176.009 174.600 -0.247 0.000 1.021 37 S CA 0.637 58.703 58.200 -0.223 0.000 0.974 37 S CB -0.243 62.815 63.200 -0.237 0.000 0.800 37 S HN 0.238 nan 8.310 nan 0.000 0.484 38 N N 1.513 120.071 118.700 -0.236 0.000 2.069 38 N HA -0.071 4.708 4.740 0.066 0.000 0.191 38 N C 1.706 176.936 175.510 -0.467 0.000 1.031 38 N CA 1.116 54.002 53.050 -0.274 0.000 0.852 38 N CB -0.652 37.722 38.487 -0.189 0.000 1.018 38 N HN 0.235 nan 8.380 nan 0.000 0.423 39 V N 0.150 119.688 119.914 -0.626 0.000 2.379 39 V HA -0.102 4.057 4.120 0.066 0.000 0.245 39 V C 2.443 178.321 176.094 -0.360 0.000 1.044 39 V CA 1.402 63.275 62.300 -0.711 0.000 1.036 39 V CB -0.729 30.664 31.823 -0.717 0.000 0.664 39 V HN 0.286 nan 8.190 nan 0.000 0.453 40 S N -0.251 115.301 115.700 -0.247 0.000 2.387 40 S HA -0.248 4.261 4.470 0.066 0.000 0.230 40 S C 2.185 176.747 174.600 -0.064 0.000 1.035 40 S CA 1.711 59.867 58.200 -0.074 0.000 1.014 40 S CB -0.277 62.869 63.200 -0.091 0.000 0.836 40 S HN 0.543 nan 8.310 nan 0.000 0.466 41 R N 0.441 120.831 120.500 -0.183 0.000 2.120 41 R HA -0.060 4.320 4.340 0.066 0.000 0.234 41 R C 1.585 177.833 176.300 -0.087 0.000 1.123 41 R CA 1.531 57.502 56.100 -0.215 0.000 0.975 41 R CB -0.334 29.611 30.300 -0.593 0.000 0.866 41 R HN 0.434 nan 8.270 nan 0.000 0.446 42 D N 0.171 120.517 120.400 -0.090 0.000 2.234 42 D HA -0.033 4.647 4.640 0.066 0.000 0.205 42 D C 1.810 178.103 176.300 -0.011 0.000 0.962 42 D CA 0.876 54.898 54.000 0.036 0.000 0.855 42 D CB 0.224 41.018 40.800 -0.011 0.000 0.951 42 D HN 0.220 nan 8.370 nan 0.000 0.500 43 L N -1.356 119.783 121.223 -0.141 0.000 2.316 43 L HA 0.152 4.531 4.340 0.066 0.000 0.207 43 L C 0.044 176.590 176.870 -0.540 0.000 1.070 43 L CA 0.368 54.984 54.840 -0.374 0.000 0.820 43 L CB 0.231 41.935 42.059 -0.592 0.000 0.992 43 L HN -0.169 nan 8.230 nan 0.000 0.466 44 F N -0.037 119.927 119.950 0.023 0.000 2.493 44 F HA 0.403 4.969 4.527 0.065 0.000 0.329 44 F C 0.029 175.862 175.800 0.055 0.000 1.126 44 F CA -0.814 57.215 58.000 0.048 0.000 0.937 44 F CB 1.594 40.635 39.000 0.068 0.000 1.146 44 F HN -0.182 nan 8.300 nan 0.000 0.442 45 E N 1.985 122.317 120.200 0.221 0.000 2.176 45 E HA 0.612 5.002 4.350 0.066 0.000 0.267 45 E C -0.077 176.698 176.600 0.290 0.000 0.893 45 E CA -0.540 56.011 56.400 0.252 0.000 0.761 45 E CB 1.495 31.368 29.700 0.288 0.000 1.133 45 E HN 0.819 nan 8.360 nan 0.000 0.409 46 G N 2.974 111.961 108.800 0.312 0.000 2.543 46 G HA2 0.146 4.145 3.960 0.066 0.000 0.267 46 G HA3 0.146 4.145 3.960 0.066 0.000 0.267 46 G C 0.857 175.911 174.900 0.257 0.000 1.406 46 G CA -0.484 44.861 45.100 0.408 0.000 1.048 46 G HN 0.594 nan 8.290 nan 0.000 0.548 47 L N -1.309 119.920 121.223 0.010 0.000 2.017 47 L HA 0.055 4.434 4.340 0.066 0.000 0.208 47 L C 0.533 177.336 176.870 -0.111 0.000 1.073 47 L CA 0.785 55.450 54.840 -0.292 0.000 0.745 47 L CB -0.463 41.194 42.059 -0.670 0.000 0.894 47 L HN 0.110 nan 8.230 nan 0.000 0.432 48 L N -1.248 119.928 121.223 -0.079 0.000 2.301 48 L HA 0.550 4.929 4.340 0.066 0.000 0.264 48 L C -0.273 176.669 176.870 0.119 0.000 1.016 48 L CA -0.496 54.345 54.840 0.001 0.000 0.821 48 L CB 1.932 43.931 42.059 -0.099 0.000 1.346 48 L HN -0.029 nan 8.230 nan 0.000 0.429 49 I N -3.244 117.420 120.570 0.156 0.000 3.145 49 I HA 0.692 4.901 4.170 0.066 0.000 0.313 49 I C -0.555 175.650 176.117 0.146 0.000 1.122 49 I CA -0.734 60.659 61.300 0.154 0.000 0.987 49 I CB 2.269 40.249 38.000 -0.034 0.000 1.236 49 I HN 0.348 nan 8.210 nan 0.000 0.453 50 S N 1.918 117.733 115.700 0.191 0.000 2.562 50 S HA 0.244 4.753 4.470 0.066 0.000 0.275 50 S C -0.482 174.161 174.600 0.072 0.000 1.281 50 S CA -0.644 57.673 58.200 0.196 0.000 1.045 50 S CB 0.805 64.177 63.200 0.286 0.000 0.962 50 S HN 0.789 nan 8.310 nan 0.000 0.503 51 D N 0.868 121.335 120.400 0.112 0.000 2.376 51 D HA 0.030 4.710 4.640 0.066 0.000 0.268 51 D C 1.619 177.965 176.300 0.076 0.000 1.252 51 D CA -0.570 53.480 54.000 0.083 0.000 1.041 51 D CB -0.385 40.512 40.800 0.162 0.000 1.109 51 D HN 0.276 nan 8.370 nan 0.000 0.552 52 V N -3.308 116.653 119.914 0.078 0.000 3.078 52 V HA -0.056 4.104 4.120 0.066 0.000 0.265 52 V C 1.234 177.330 176.094 0.003 0.000 1.122 52 V CA 1.407 63.749 62.300 0.071 0.000 1.141 52 V CB -1.162 30.710 31.823 0.081 0.000 0.735 52 V HN 0.519 nan 8.190 nan 0.000 0.498 53 E N 0.367 120.528 120.200 -0.064 0.000 2.526 53 E HA 0.402 4.791 4.350 0.066 0.000 0.208 53 E C 1.573 177.986 176.600 -0.313 0.000 0.997 53 E CA 0.434 56.718 56.400 -0.193 0.000 0.961 53 E CB 0.800 30.374 29.700 -0.210 0.000 1.030 53 E HN 0.739 nan 8.360 nan 0.000 0.483 54 G N 1.897 110.593 108.800 -0.173 0.000 2.175 54 G HA2 -0.212 3.787 3.960 0.066 0.000 0.244 54 G HA3 -0.212 3.787 3.960 0.066 0.000 0.244 54 G C 0.039 174.913 174.900 -0.043 0.000 0.982 54 G CA -0.255 44.799 45.100 -0.077 0.000 0.641 54 G HN 0.333 nan 8.290 nan 0.000 0.527 55 H N 1.210 120.368 119.070 0.147 0.000 2.764 55 H HA 0.319 4.897 4.556 0.036 0.000 0.341 55 H C -2.302 173.153 175.328 0.212 0.000 1.072 55 H CA -1.483 54.671 56.048 0.178 0.000 1.444 55 H CB 0.430 30.295 29.762 0.171 0.000 1.458 55 H HN 0.123 nan 8.280 nan 0.000 0.572 56 P HA -0.027 nan 4.420 nan 0.000 0.264 56 P C -0.357 177.188 177.300 0.408 0.000 1.193 56 P CA 0.463 63.782 63.100 0.364 0.000 0.763 56 P CB 0.645 32.623 31.700 0.465 0.000 0.810 57 S N 2.787 118.702 115.700 0.359 0.000 2.625 57 S HA 0.679 5.188 4.470 0.066 0.000 0.271 57 S C -3.181 171.670 174.600 0.419 0.000 1.161 57 S CA -2.275 56.165 58.200 0.401 0.000 0.820 57 S CB 0.939 64.310 63.200 0.285 0.000 1.137 57 S HN 0.032 nan 8.310 nan 0.000 0.470 58 P HA 0.289 nan 4.420 nan 0.000 0.264 58 P C 0.323 177.821 177.300 0.330 0.000 1.193 58 P CA 0.408 63.779 63.100 0.453 0.000 0.763 58 P CB 0.387 32.283 31.700 0.326 0.000 0.810 59 G N 1.549 110.508 108.800 0.265 0.000 3.110 59 G HA2 0.111 4.110 3.960 0.066 0.000 0.207 59 G HA3 0.111 4.110 3.960 0.066 0.000 0.207 59 G C 1.022 176.042 174.900 0.200 0.000 1.841 59 G CA -0.241 45.037 45.100 0.297 0.000 0.751 59 G HN 0.263 nan 8.290 nan 0.000 0.771 60 V N 1.881 121.885 119.914 0.150 0.000 2.515 60 V HA 0.161 4.321 4.120 0.066 0.000 0.250 60 V C 1.865 177.918 176.094 -0.067 0.000 1.058 60 V CA 1.375 63.686 62.300 0.018 0.000 1.064 60 V CB -0.729 31.176 31.823 0.137 0.000 0.675 60 V HN 0.599 nan 8.190 nan 0.000 0.461 61 A N 0.906 123.728 122.820 0.004 0.000 2.404 61 A HA 0.265 4.624 4.320 0.066 0.000 0.273 61 A C 1.256 178.990 177.584 0.249 0.000 1.144 61 A CA -0.072 52.058 52.037 0.155 0.000 0.806 61 A CB 0.069 19.250 19.000 0.301 0.000 1.080 61 A HN 0.660 nan 8.150 nan 0.000 0.509 62 E N 2.907 123.190 120.200 0.140 0.000 2.318 62 E HA 0.025 4.415 4.350 0.066 0.000 0.193 62 E C 0.314 176.980 176.600 0.109 0.000 0.998 62 E CA 0.539 56.979 56.400 0.066 0.000 0.859 62 E CB 0.020 29.664 29.700 -0.093 0.000 0.812 62 E HN 0.609 nan 8.360 nan 0.000 0.492 63 K N 0.097 120.630 120.400 0.221 0.000 2.556 63 K HA 0.412 4.771 4.320 0.066 0.000 0.274 63 K C -1.806 175.008 176.600 0.356 0.000 0.966 63 K CA -0.854 55.443 56.287 0.016 0.000 0.865 63 K CB 1.232 33.666 32.500 -0.109 0.000 1.444 63 K HN 0.184 nan 8.250 nan 0.000 0.433 64 W N -0.054 121.337 121.300 0.151 0.000 3.213 64 W HA 0.673 5.368 4.660 0.058 0.000 0.318 64 W C -1.360 175.132 176.519 -0.045 0.000 1.248 64 W CA -0.586 56.768 57.345 0.015 0.000 1.187 64 W CB 0.967 30.386 29.460 -0.069 0.000 1.403 64 W HN 0.598 nan 8.180 nan 0.000 0.556 65 E N 1.324 121.553 120.200 0.048 0.000 2.410 65 E HA 0.545 4.934 4.350 0.066 0.000 0.269 65 E C -1.212 175.225 176.600 -0.273 0.000 0.937 65 E CA -1.186 55.160 56.400 -0.090 0.000 0.793 65 E CB 2.023 31.663 29.700 -0.100 0.000 1.314 65 E HN 0.529 nan 8.360 nan 0.000 0.447 66 N N -0.615 117.806 118.700 -0.466 0.000 2.284 66 N HA 0.550 5.330 4.740 0.066 0.000 0.289 66 N C -1.525 173.624 175.510 -0.602 0.000 1.179 66 N CA -1.048 51.496 53.050 -0.844 0.000 0.774 66 N CB 1.535 38.989 38.487 -1.722 0.000 1.548 66 N HN 0.124 nan 8.380 nan 0.000 0.473 67 K N 1.043 121.112 120.400 -0.551 0.000 2.425 67 K HA 0.326 4.685 4.320 0.066 0.000 0.259 67 K C -0.951 175.415 176.600 -0.390 0.000 0.978 67 K CA -0.318 55.733 56.287 -0.394 0.000 0.883 67 K CB -0.066 32.278 32.500 -0.259 0.000 1.110 67 K HN 0.677 nan 8.250 nan 0.000 0.436 68 D N 4.476 124.605 120.400 -0.451 0.000 2.911 68 D HA -0.248 4.431 4.640 0.066 0.000 0.227 68 D C -0.465 175.664 176.300 -0.285 0.000 1.164 68 D CA 1.195 54.960 54.000 -0.392 0.000 0.782 68 D CB -1.167 39.531 40.800 -0.171 0.000 1.094 68 D HN 0.714 nan 8.370 nan 0.000 0.425 69 F N -2.313 117.519 119.950 -0.197 0.000 3.006 69 F HA -0.321 4.245 4.527 0.065 0.000 0.289 69 F C 1.598 177.487 175.800 0.147 0.000 0.772 69 F CA 1.456 59.439 58.000 -0.029 0.000 1.162 69 F CB -2.144 36.969 39.000 0.188 0.000 1.382 69 F HN 0.213 nan 8.300 nan 0.000 0.406 70 K N -1.079 119.349 120.400 0.046 0.000 2.424 70 K HA 0.401 4.760 4.320 0.066 0.000 0.198 70 K C 0.147 176.769 176.600 0.037 0.000 1.190 70 K CA 0.583 56.925 56.287 0.091 0.000 0.935 70 K CB 1.195 33.709 32.500 0.022 0.000 1.087 70 K HN -0.007 nan 8.250 nan 0.000 0.524 71 V N 1.857 121.677 119.914 -0.156 0.000 2.378 71 V HA 0.259 4.418 4.120 0.066 0.000 0.288 71 V C -1.476 174.454 176.094 -0.273 0.000 1.016 71 V CA -0.696 61.532 62.300 -0.119 0.000 0.840 71 V CB 0.709 32.458 31.823 -0.124 0.000 0.994 71 V HN 0.171 nan 8.190 nan 0.000 0.431 72 W N 2.654 123.892 121.300 -0.104 0.000 2.376 72 W HA 0.617 5.316 4.660 0.064 0.000 0.312 72 W C 0.267 176.582 176.519 -0.340 0.000 1.060 72 W CA -0.401 56.849 57.345 -0.160 0.000 1.221 72 W CB 1.831 31.357 29.460 0.111 0.000 1.281 72 W HN 0.371 nan 8.180 nan 0.000 0.456 73 T N 4.523 118.870 114.554 -0.344 0.000 2.772 73 T HA 0.468 4.858 4.350 0.066 0.000 0.288 73 T C -1.022 173.332 174.700 -0.577 0.000 0.994 73 T CA -0.496 61.382 62.100 -0.369 0.000 0.951 73 T CB 0.213 68.921 68.868 -0.266 0.000 0.933 73 T HN -0.033 nan 8.240 nan 0.000 0.447 74 F N 2.827 122.719 119.950 -0.098 0.000 2.427 74 F HA 0.324 4.890 4.527 0.064 0.000 0.346 74 F C 0.971 176.649 175.800 -0.203 0.000 1.120 74 F CA -1.018 56.969 58.000 -0.022 0.000 1.033 74 F CB 1.002 40.046 39.000 0.073 0.000 1.126 74 F HN 0.499 nan 8.300 nan 0.000 0.462 75 H N 5.499 124.735 119.070 0.276 0.000 2.761 75 H HA 0.307 4.902 4.556 0.065 0.000 0.284 75 H C -0.160 175.247 175.328 0.131 0.000 1.105 75 H CA -0.327 55.816 56.048 0.158 0.000 1.352 75 H CB 0.630 30.441 29.762 0.082 0.000 1.423 75 H HN 0.460 nan 8.280 nan 0.000 0.464 76 L N 3.847 125.180 121.223 0.183 0.000 2.349 76 L HA 0.256 4.636 4.340 0.066 0.000 0.275 76 L C 1.243 178.121 176.870 0.014 0.000 1.115 76 L CA -0.683 54.214 54.840 0.096 0.000 0.820 76 L CB 0.669 42.799 42.059 0.118 0.000 1.135 76 L HN 0.480 nan 8.230 nan 0.000 0.445 77 R N 2.042 122.469 120.500 -0.121 0.000 2.570 77 R HA 0.035 4.414 4.340 0.066 0.000 0.277 77 R C 0.196 176.358 176.300 -0.230 0.000 1.039 77 R CA -0.245 55.713 56.100 -0.237 0.000 1.065 77 R CB 0.635 30.659 30.300 -0.460 0.000 0.964 77 R HN 0.670 nan 8.270 nan 0.000 0.428 78 E N 1.354 121.372 120.200 -0.303 0.000 2.268 78 E HA -0.165 4.224 4.350 0.066 0.000 0.195 78 E C 0.504 177.009 176.600 -0.158 0.000 0.995 78 E CA 1.175 57.336 56.400 -0.398 0.000 0.836 78 E CB 0.033 29.511 29.700 -0.370 0.000 0.763 78 E HN 0.740 nan 8.360 nan 0.000 0.491 79 N N 0.454 119.088 118.700 -0.111 0.000 2.251 79 N HA 0.069 4.849 4.740 0.066 0.000 0.217 79 N C -0.334 175.196 175.510 0.034 0.000 1.124 79 N CA -0.080 52.962 53.050 -0.013 0.000 0.843 79 N CB 0.264 38.756 38.487 0.008 0.000 1.024 79 N HN -0.099 nan 8.380 nan 0.000 0.501 80 A N 0.755 123.565 122.820 -0.016 0.000 2.454 80 A HA 0.414 4.774 4.320 0.066 0.000 0.260 80 A C 0.046 177.674 177.584 0.073 0.000 1.106 80 A CA -0.062 51.999 52.037 0.040 0.000 0.780 80 A CB 0.314 19.293 19.000 -0.035 0.000 1.044 80 A HN 0.341 nan 8.150 nan 0.000 0.498 81 K N 1.336 121.792 120.400 0.093 0.000 2.443 81 K HA 0.414 4.773 4.320 0.066 0.000 0.251 81 K C -1.223 175.398 176.600 0.035 0.000 0.972 81 K CA -0.518 55.824 56.287 0.091 0.000 0.833 81 K CB 1.625 34.213 32.500 0.147 0.000 1.317 81 K HN 0.768 nan 8.250 nan 0.000 0.441 82 W N 0.379 121.764 121.300 0.142 0.000 2.086 82 W HA 0.019 4.720 4.660 0.069 0.000 0.355 82 W C 1.659 178.239 176.519 0.101 0.000 1.313 82 W CA -0.061 57.357 57.345 0.122 0.000 1.358 82 W CB 0.570 30.092 29.460 0.103 0.000 1.166 82 W HN 0.703 nan 8.180 nan 0.000 0.630 83 S N -0.576 115.343 115.700 0.366 0.000 2.515 83 S HA -0.198 4.311 4.470 0.066 0.000 0.231 83 S C 0.934 175.640 174.600 0.176 0.000 0.987 83 S CA 1.222 59.547 58.200 0.208 0.000 0.936 83 S CB -0.455 62.838 63.200 0.155 0.000 0.766 83 S HN 0.613 nan 8.310 nan 0.000 0.528 84 D N 0.317 120.841 120.400 0.206 0.000 2.340 84 D HA 0.268 4.948 4.640 0.066 0.000 0.220 84 D C 1.405 177.792 176.300 0.145 0.000 1.039 84 D CA 0.533 54.619 54.000 0.144 0.000 0.866 84 D CB -0.549 40.318 40.800 0.111 0.000 0.913 84 D HN 0.504 nan 8.370 nan 0.000 0.523 85 G N 0.190 109.098 108.800 0.179 0.000 2.195 85 G HA2 -0.279 3.721 3.960 0.066 0.000 0.246 85 G HA3 -0.279 3.721 3.960 0.066 0.000 0.246 85 G C 0.537 175.545 174.900 0.181 0.000 0.984 85 G CA 0.474 45.668 45.100 0.157 0.000 0.633 85 G HN 0.815 nan 8.290 nan 0.000 0.525 86 T N 0.077 114.769 114.554 0.231 0.000 2.913 86 T HA 0.584 4.974 4.350 0.066 0.000 0.297 86 T C -2.267 172.639 174.700 0.344 0.000 1.029 86 T CA -1.278 60.971 62.100 0.248 0.000 1.104 86 T CB 1.946 70.931 68.868 0.195 0.000 0.964 86 T HN 0.088 nan 8.240 nan 0.000 0.532 87 P HA 0.214 nan 4.420 nan 0.000 0.268 87 P C -0.568 176.923 177.300 0.319 0.000 1.205 87 P CA -0.479 62.775 63.100 0.257 0.000 0.771 87 P CB 0.391 32.227 31.700 0.227 0.000 0.858 88 V N 3.718 123.721 119.914 0.147 0.000 2.488 88 V HA 0.301 4.460 4.120 0.066 0.000 0.277 88 V C 0.938 177.146 176.094 0.190 0.000 1.046 88 V CA 0.247 62.586 62.300 0.066 0.000 0.986 88 V CB 0.478 32.186 31.823 -0.191 0.000 0.989 88 V HN 0.722 nan 8.190 nan 0.000 0.475 89 T N 1.936 116.627 114.554 0.229 0.000 2.910 89 T HA 0.678 5.067 4.350 0.066 0.000 0.287 89 T C 1.080 175.868 174.700 0.146 0.000 1.050 89 T CA -0.081 62.103 62.100 0.141 0.000 1.011 89 T CB 1.969 70.921 68.868 0.140 0.000 1.195 89 T HN 0.584 nan 8.240 nan 0.000 0.540 90 A N -0.184 122.624 122.820 -0.019 0.000 2.015 90 A HA -0.050 4.310 4.320 0.066 0.000 0.219 90 A C 2.092 179.646 177.584 -0.050 0.000 1.163 90 A CA 1.095 53.117 52.037 -0.025 0.000 0.646 90 A CB -1.252 17.726 19.000 -0.037 0.000 0.806 90 A HN 0.944 nan 8.150 nan 0.000 0.448 91 H N 0.364 119.516 119.070 0.137 0.000 2.421 91 H HA -0.099 4.496 4.556 0.066 0.000 0.298 91 H C 1.217 176.618 175.328 0.121 0.000 1.087 91 H CA 1.447 57.569 56.048 0.124 0.000 1.330 91 H CB -0.239 29.570 29.762 0.079 0.000 1.388 91 H HN 0.489 nan 8.280 nan 0.000 0.526 92 D N 0.479 120.997 120.400 0.197 0.000 2.144 92 D HA -0.112 4.567 4.640 0.066 0.000 0.199 92 D C 1.995 178.268 176.300 -0.045 0.000 0.984 92 D CA 0.739 54.812 54.000 0.121 0.000 0.834 92 D CB -0.379 40.524 40.800 0.171 0.000 0.955 92 D HN 0.280 nan 8.370 nan 0.000 0.465 93 F N 0.731 120.560 119.950 -0.201 0.000 2.206 93 F HA -0.124 4.441 4.527 0.065 0.000 0.298 93 F C 2.533 178.087 175.800 -0.410 0.000 1.090 93 F CA 0.372 57.995 58.000 -0.629 0.000 1.323 93 F CB -0.564 37.443 39.000 -1.656 0.000 1.028 93 F HN -0.192 nan 8.300 nan 0.000 0.492 94 V N -0.585 119.384 119.914 0.092 0.000 2.261 94 V HA -0.343 3.817 4.120 0.066 0.000 0.246 94 V C 2.094 178.338 176.094 0.250 0.000 1.047 94 V CA 2.119 64.590 62.300 0.284 0.000 1.015 94 V CB -0.870 31.140 31.823 0.311 0.000 0.642 94 V HN 0.420 nan 8.190 nan 0.000 0.446 95 Y N 1.394 121.766 120.300 0.120 0.000 2.128 95 Y HA -0.260 4.329 4.550 0.065 0.000 0.284 95 Y C 2.719 178.698 175.900 0.132 0.000 1.154 95 Y CA 2.020 60.178 58.100 0.098 0.000 1.149 95 Y CB -0.429 38.058 38.460 0.046 0.000 0.976 95 Y HN 0.230 nan 8.280 nan 0.000 0.505 96 S N -0.367 115.432 115.700 0.165 0.000 2.356 96 S HA -0.206 4.303 4.470 0.066 0.000 0.223 96 S C 1.520 176.295 174.600 0.291 0.000 1.032 96 S CA 1.492 59.810 58.200 0.197 0.000 1.005 96 S CB -0.714 62.651 63.200 0.276 0.000 0.867 96 S HN 0.647 nan 8.310 nan 0.000 0.449 97 W N 2.185 123.520 121.300 0.058 0.000 2.402 97 W HA 0.059 4.757 4.660 0.063 0.000 0.286 97 W C 2.428 178.924 176.519 -0.038 0.000 1.221 97 W CA -0.052 57.332 57.345 0.064 0.000 1.257 97 W CB -1.104 28.493 29.460 0.229 0.000 1.120 97 W HN 0.413 nan 8.180 nan 0.000 0.551 98 Q N -0.195 119.698 119.800 0.154 0.000 2.119 98 Q HA -0.170 4.210 4.340 0.066 0.000 0.201 98 Q C 2.308 178.231 176.000 -0.130 0.000 0.972 98 Q CA 1.533 57.348 55.803 0.020 0.000 0.847 98 Q CB -0.372 28.374 28.738 0.014 0.000 0.903 98 Q HN 0.262 nan 8.270 nan 0.000 0.433 99 R N 0.550 120.877 120.500 -0.287 0.000 2.075 99 R HA -0.160 4.219 4.340 0.066 0.000 0.232 99 R C 2.195 178.236 176.300 -0.432 0.000 1.126 99 R CA 0.932 56.813 56.100 -0.366 0.000 0.963 99 R CB -0.208 29.823 30.300 -0.449 0.000 0.858 99 R HN 0.223 nan 8.270 nan 0.000 0.435 100 L N 0.688 121.531 121.223 -0.633 0.000 2.046 100 L HA -0.057 4.323 4.340 0.066 0.000 0.208 100 L C 2.205 178.918 176.870 -0.262 0.000 1.077 100 L CA 2.193 56.667 54.840 -0.610 0.000 0.747 100 L CB -0.582 41.174 42.059 -0.504 0.000 0.896 100 L HN 0.247 nan 8.230 nan 0.000 0.432 101 A N -1.384 121.341 122.820 -0.158 0.000 1.968 101 A HA -0.136 4.224 4.320 0.066 0.000 0.217 101 A C 1.057 178.595 177.584 -0.076 0.000 1.169 101 A CA 0.767 52.752 52.037 -0.086 0.000 0.638 101 A CB -0.778 18.208 19.000 -0.024 0.000 0.812 101 A HN 0.510 nan 8.150 nan 0.000 0.446 102 D N -0.007 120.340 120.400 -0.089 0.000 2.434 102 D HA 0.123 4.803 4.640 0.066 0.000 0.252 102 D C -1.574 174.693 176.300 -0.057 0.000 1.185 102 D CA -1.825 52.137 54.000 -0.064 0.000 0.886 102 D CB 1.041 41.798 40.800 -0.071 0.000 1.148 102 D HN 0.040 nan 8.370 nan 0.000 0.483 103 P HA -0.133 nan 4.420 nan 0.000 0.217 103 P C 0.839 178.124 177.300 -0.025 0.000 1.148 103 P CA 0.808 63.889 63.100 -0.032 0.000 0.828 103 P CB 0.259 31.947 31.700 -0.021 0.000 0.783 104 N N -1.259 117.430 118.700 -0.019 0.000 2.364 104 N HA -0.083 4.696 4.740 0.066 0.000 0.183 104 N C 1.404 176.910 175.510 -0.006 0.000 1.022 104 N CA 1.291 54.335 53.050 -0.009 0.000 0.883 104 N CB -1.045 37.440 38.487 -0.003 0.000 0.965 104 N HN 0.205 nan 8.380 nan 0.000 0.438 105 T N 0.253 114.795 114.554 -0.020 0.000 3.023 105 T HA 0.167 4.556 4.350 0.066 0.000 0.266 105 T C 0.983 175.679 174.700 -0.006 0.000 1.093 105 T CA 0.701 62.798 62.100 -0.006 0.000 1.129 105 T CB -0.191 68.652 68.868 -0.042 0.000 0.899 105 T HN 0.358 nan 8.240 nan 0.000 0.491 106 A N 1.727 124.530 122.820 -0.027 0.000 2.687 106 A HA -0.164 4.196 4.320 0.066 0.000 0.299 106 A C 0.726 178.280 177.584 -0.050 0.000 1.497 106 A CA 0.281 52.294 52.037 -0.040 0.000 0.751 106 A CB -2.298 16.682 19.000 -0.034 0.000 1.048 106 A HN 0.417 nan 8.150 nan 0.000 0.464 107 S N 1.070 116.745 115.700 -0.042 0.000 2.564 107 S HA 0.421 4.931 4.470 0.066 0.000 0.278 107 S C -0.408 174.159 174.600 -0.056 0.000 1.333 107 S CA -0.325 57.865 58.200 -0.016 0.000 1.048 107 S CB 0.863 64.066 63.200 0.005 0.000 0.900 107 S HN 0.574 nan 8.310 nan 0.000 0.505 108 P HA -0.081 nan 4.420 nan 0.000 0.222 108 P C 0.117 177.360 177.300 -0.096 0.000 1.147 108 P CA 1.164 64.175 63.100 -0.148 0.000 0.790 108 P CB 0.052 31.667 31.700 -0.142 0.000 0.780 109 Y N -0.760 119.531 120.300 -0.015 0.000 2.607 109 Y HA 0.444 5.034 4.550 0.067 0.000 0.266 109 Y C 2.287 178.135 175.900 -0.087 0.000 1.178 109 Y CA -0.193 57.897 58.100 -0.017 0.000 1.226 109 Y CB -0.445 38.019 38.460 0.006 0.000 1.144 109 Y HN -0.068 nan 8.280 nan 0.000 0.528 110 A N -0.530 122.285 122.820 -0.008 0.000 1.927 110 A HA -0.242 4.118 4.320 0.066 0.000 0.220 110 A C 2.330 179.837 177.584 -0.129 0.000 1.185 110 A CA 2.411 54.404 52.037 -0.074 0.000 0.639 110 A CB -0.753 18.199 19.000 -0.081 0.000 0.820 110 A HN 0.346 nan 8.150 nan 0.000 0.451 111 S N -2.026 113.551 115.700 -0.205 0.000 2.547 111 S HA -0.079 4.430 4.470 0.066 0.000 0.235 111 S C 1.495 175.570 174.600 -0.875 0.000 0.980 111 S CA 0.744 58.696 58.200 -0.413 0.000 0.941 111 S CB -0.505 62.487 63.200 -0.346 0.000 0.763 111 S HN 0.638 nan 8.310 nan 0.000 0.532 112 Y N 2.247 122.111 120.300 -0.726 0.000 2.256 112 Y HA -0.089 4.499 4.550 0.064 0.000 0.288 112 Y C 1.647 177.299 175.900 -0.413 0.000 1.155 112 Y CA 1.059 58.790 58.100 -0.615 0.000 1.203 112 Y CB -0.321 38.044 38.460 -0.159 0.000 0.980 112 Y HN 0.229 nan 8.280 nan 0.000 0.530 113 L N -0.744 120.328 121.223 -0.251 0.000 2.291 113 L HA -0.189 4.190 4.340 0.066 0.000 0.214 113 L C 2.178 178.924 176.870 -0.207 0.000 1.120 113 L CA 0.995 55.716 54.840 -0.198 0.000 0.799 113 L CB -0.455 41.536 42.059 -0.112 0.000 0.925 113 L HN 0.233 nan 8.230 nan 0.000 0.446 114 Q N -1.011 118.628 119.800 -0.267 0.000 2.123 114 Q HA -0.147 4.232 4.340 0.066 0.000 0.199 114 Q C 2.067 177.855 176.000 -0.353 0.000 0.966 114 Q CA 1.148 56.802 55.803 -0.248 0.000 0.845 114 Q CB -0.099 28.561 28.738 -0.131 0.000 0.907 114 Q HN 0.424 nan 8.270 nan 0.000 0.439 115 Y N 0.116 120.230 120.300 -0.310 0.000 2.224 115 Y HA -0.071 4.518 4.550 0.065 0.000 0.289 115 Y C 2.394 178.103 175.900 -0.318 0.000 1.146 115 Y CA 1.122 59.051 58.100 -0.285 0.000 1.182 115 Y CB -1.039 37.307 38.460 -0.188 0.000 0.983 115 Y HN 0.145 nan 8.280 nan 0.000 0.524 116 G N -2.164 106.542 108.800 -0.156 0.000 2.880 116 G HA2 -0.060 3.939 3.960 0.066 0.000 0.209 116 G HA3 -0.060 3.939 3.960 0.066 0.000 0.209 116 G C -0.012 174.905 174.900 0.028 0.000 1.157 116 G CA 0.297 45.422 45.100 0.042 0.000 0.779 116 G HN 0.628 nan 8.290 nan 0.000 0.539 117 H N -1.160 117.913 119.070 0.004 0.000 2.826 117 H HA -0.127 4.468 4.556 0.065 0.000 0.306 117 H C -0.060 175.244 175.328 -0.041 0.000 1.235 117 H CA 0.426 56.467 56.048 -0.011 0.000 1.150 117 H CB -1.914 27.840 29.762 -0.014 0.000 1.409 117 H HN 0.248 nan 8.280 nan 0.000 0.420 118 I N 0.875 121.456 120.570 0.018 0.000 2.648 118 I HA 0.137 4.346 4.170 0.066 0.000 0.284 118 I C 1.422 177.571 176.117 0.054 0.000 1.153 118 I CA 0.579 61.905 61.300 0.043 0.000 1.426 118 I CB 0.506 38.581 38.000 0.125 0.000 1.381 118 I HN 0.417 nan 8.210 nan 0.000 0.571 119 A N 5.783 128.632 122.820 0.049 0.000 2.531 119 A HA 0.141 4.500 4.320 0.066 0.000 0.236 119 A C 1.088 178.701 177.584 0.049 0.000 1.062 119 A CA 0.033 52.098 52.037 0.046 0.000 0.760 119 A CB -0.311 18.709 19.000 0.034 0.000 0.995 119 A HN 0.893 nan 8.150 nan 0.000 0.501 120 N N -0.469 118.256 118.700 0.042 0.000 2.828 120 N HA -0.223 4.557 4.740 0.066 0.000 0.248 120 N C 0.544 176.073 175.510 0.032 0.000 1.044 120 N CA 1.210 54.282 53.050 0.037 0.000 0.851 120 N CB -1.417 37.091 38.487 0.036 0.000 1.136 120 N HN 0.775 nan 8.380 nan 0.000 0.572 121 I N 1.550 122.138 120.570 0.030 0.000 2.315 121 I HA -0.159 4.050 4.170 0.066 0.000 0.248 121 I C 1.657 177.777 176.117 0.004 0.000 1.117 121 I CA 1.723 63.031 61.300 0.012 0.000 1.404 121 I CB -0.068 37.928 38.000 -0.006 0.000 1.071 121 I HN 0.038 nan 8.210 nan 0.000 0.419 122 D N 0.704 121.112 120.400 0.013 0.000 2.104 122 D HA -0.195 4.485 4.640 0.066 0.000 0.194 122 D C 1.816 178.123 176.300 0.011 0.000 0.994 122 D CA 1.550 55.559 54.000 0.014 0.000 0.830 122 D CB -0.438 40.379 40.800 0.028 0.000 0.959 122 D HN 0.366 nan 8.370 nan 0.000 0.452 123 D N -0.090 120.319 120.400 0.016 0.000 2.178 123 D HA -0.056 4.623 4.640 0.066 0.000 0.201 123 D C 2.223 178.529 176.300 0.009 0.000 0.980 123 D CA 0.293 54.301 54.000 0.013 0.000 0.842 123 D CB -0.145 40.665 40.800 0.017 0.000 0.948 123 D HN 0.274 nan 8.370 nan 0.000 0.472 124 I N 0.363 120.938 120.570 0.008 0.000 2.233 124 I HA -0.179 4.030 4.170 0.066 0.000 0.243 124 I C 2.343 178.456 176.117 -0.006 0.000 1.093 124 I CA 0.605 61.907 61.300 0.004 0.000 1.380 124 I CB -0.030 37.975 38.000 0.008 0.000 1.067 124 I HN -0.057 nan 8.210 nan 0.000 0.413 125 I N 0.857 121.421 120.570 -0.011 0.000 2.208 125 I HA -0.291 3.918 4.170 0.066 0.000 0.245 125 I C 2.517 178.627 176.117 -0.012 0.000 1.097 125 I CA 1.406 62.695 61.300 -0.019 0.000 1.363 125 I CB -0.431 37.554 38.000 -0.026 0.000 1.051 125 I HN 0.192 nan 8.210 nan 0.000 0.413 126 A N 0.218 123.035 122.820 -0.004 0.000 2.239 126 A HA 0.183 4.543 4.320 0.066 0.000 0.209 126 A C 1.905 179.489 177.584 0.000 0.000 1.171 126 A CA 0.934 52.971 52.037 -0.001 0.000 0.768 126 A CB -0.726 18.276 19.000 0.004 0.000 0.790 126 A HN 0.620 nan 8.150 nan 0.000 0.478 127 G N -0.691 108.109 108.800 -0.001 0.000 2.159 127 G HA2 -0.309 3.691 3.960 0.066 0.000 0.256 127 G HA3 -0.309 3.691 3.960 0.066 0.000 0.256 127 G C 0.928 175.831 174.900 0.004 0.000 0.977 127 G CA 0.831 45.931 45.100 0.001 0.000 0.652 127 G HN 0.553 nan 8.290 nan 0.000 0.531 128 K N -0.399 120.004 120.400 0.006 0.000 2.243 128 K HA 0.104 4.464 4.320 0.066 0.000 0.201 128 K C 1.007 177.612 176.600 0.010 0.000 1.051 128 K CA 0.876 57.168 56.287 0.008 0.000 0.970 128 K CB 0.153 32.658 32.500 0.009 0.000 0.755 128 K HN 0.377 nan 8.250 nan 0.000 0.465 129 K N 0.626 121.032 120.400 0.011 0.000 2.477 129 K HA 0.301 4.660 4.320 0.066 0.000 0.255 129 K C -2.772 173.836 176.600 0.013 0.000 0.952 129 K CA -2.214 54.081 56.287 0.014 0.000 0.826 129 K CB 2.124 34.634 32.500 0.017 0.000 1.331 129 K HN -0.184 nan 8.250 nan 0.000 0.437 130 P HA 0.013 nan 4.420 nan 0.000 0.272 130 P C -0.120 177.192 177.300 0.020 0.000 1.230 130 P CA -0.104 63.006 63.100 0.016 0.000 0.788 130 P CB 0.949 32.660 31.700 0.019 0.000 0.949 131 A N 1.847 124.677 122.820 0.016 0.000 2.019 131 A HA -0.121 4.238 4.320 0.066 0.000 0.219 131 A C 1.807 179.415 177.584 0.040 0.000 1.164 131 A CA 2.041 54.089 52.037 0.019 0.000 0.644 131 A CB -1.848 17.150 19.000 -0.003 0.000 0.805 131 A HN 0.676 nan 8.150 nan 0.000 0.449 132 T N -2.663 111.917 114.554 0.043 0.000 3.155 132 T HA -0.037 4.352 4.350 0.066 0.000 0.264 132 T C 0.585 175.319 174.700 0.057 0.000 1.160 132 T CA 1.188 63.323 62.100 0.059 0.000 1.075 132 T CB -0.239 68.662 68.868 0.056 0.000 0.921 132 T HN 0.321 nan 8.240 nan 0.000 0.533 133 D N 0.378 120.807 120.400 0.048 0.000 2.339 133 D HA 0.233 4.913 4.640 0.066 0.000 0.217 133 D C 0.510 176.843 176.300 0.055 0.000 1.050 133 D CA -0.291 53.737 54.000 0.045 0.000 0.856 133 D CB -0.210 40.611 40.800 0.035 0.000 0.922 133 D HN 0.337 nan 8.370 nan 0.000 0.518 134 L N 0.905 122.171 121.223 0.071 0.000 2.514 134 L HA 0.201 4.581 4.340 0.066 0.000 0.280 134 L C 1.217 178.143 176.870 0.093 0.000 1.223 134 L CA 0.278 55.174 54.840 0.093 0.000 0.864 134 L CB 0.689 42.828 42.059 0.134 0.000 1.118 134 L HN 0.036 nan 8.230 nan 0.000 0.494 135 G N 5.449 114.300 108.800 0.087 0.000 3.197 135 G HA2 0.429 4.428 3.960 0.066 0.000 0.257 135 G HA3 0.429 4.428 3.960 0.066 0.000 0.257 135 G C -0.495 174.430 174.900 0.043 0.000 0.835 135 G CA 0.377 45.511 45.100 0.057 0.000 2.001 135 G HN 0.773 nan 8.290 nan 0.000 0.625 136 V N -1.732 118.205 119.914 0.039 0.000 2.876 136 V HA 0.978 5.138 4.120 0.066 0.000 0.312 136 V C -0.722 175.344 176.094 -0.046 0.000 1.085 136 V CA -1.462 60.790 62.300 -0.080 0.000 0.945 136 V CB 2.112 33.951 31.823 0.027 0.000 1.017 136 V HN 0.578 nan 8.190 nan 0.000 0.428 137 K N 2.498 122.808 120.400 -0.151 0.000 2.568 137 K HA 0.875 5.235 4.320 0.066 0.000 0.273 137 K C -1.059 175.543 176.600 0.003 0.000 0.951 137 K CA -0.466 55.815 56.287 -0.011 0.000 0.854 137 K CB 2.323 34.820 32.500 -0.004 0.000 1.424 137 K HN 1.403 nan 8.250 nan 0.000 0.427 138 A N 3.215 126.086 122.820 0.085 0.000 2.269 138 A HA 0.390 4.749 4.320 0.066 0.000 0.302 138 A C 0.665 178.258 177.584 0.015 0.000 1.266 138 A CA -0.937 51.111 52.037 0.018 0.000 0.894 138 A CB -0.129 18.735 19.000 -0.226 0.000 1.147 138 A HN 0.788 nan 8.150 nan 0.000 0.537 139 L N 1.028 122.253 121.223 0.004 0.000 2.240 139 L HA 0.117 4.496 4.340 0.066 0.000 0.211 139 L C 0.488 177.380 176.870 0.038 0.000 1.106 139 L CA 0.873 55.726 54.840 0.022 0.000 0.793 139 L CB -0.469 41.597 42.059 0.013 0.000 0.927 139 L HN 0.929 nan 8.230 nan 0.000 0.446 140 D N -4.447 115.961 120.400 0.014 0.000 2.779 140 D HA 0.049 4.728 4.640 0.066 0.000 0.331 140 D C -0.075 176.172 176.300 -0.089 0.000 1.331 140 D CA -0.612 53.403 54.000 0.025 0.000 0.866 140 D CB 0.178 41.012 40.800 0.057 0.000 1.409 140 D HN -0.337 nan 8.370 nan 0.000 0.486 141 D N -1.435 118.901 120.400 -0.107 0.000 2.263 141 D HA -0.084 4.596 4.640 0.066 0.000 0.208 141 D C 0.523 176.539 176.300 -0.473 0.000 0.971 141 D CA 1.200 55.011 54.000 -0.315 0.000 0.867 141 D CB -0.058 40.507 40.800 -0.393 0.000 0.929 141 D HN 0.385 nan 8.370 nan 0.000 0.492 142 H N -1.101 117.994 119.070 0.042 0.000 2.581 142 H HA 0.296 4.891 4.556 0.066 0.000 0.275 142 H C -0.204 175.164 175.328 0.067 0.000 1.126 142 H CA 0.124 56.204 56.048 0.053 0.000 1.097 142 H CB 0.496 30.294 29.762 0.061 0.000 1.626 142 H HN -0.123 nan 8.280 nan 0.000 0.565 143 T N 1.337 115.953 114.554 0.102 0.000 2.949 143 T HA 0.205 4.594 4.350 0.066 0.000 0.300 143 T C -1.167 173.591 174.700 0.097 0.000 0.988 143 T CA -0.517 61.634 62.100 0.085 0.000 0.993 143 T CB 1.240 70.151 68.868 0.073 0.000 0.984 143 T HN 0.048 nan 8.240 nan 0.000 0.442 144 F N 2.983 122.900 119.950 -0.056 0.000 2.426 144 F HA 0.567 5.133 4.527 0.065 0.000 0.348 144 F C 0.023 175.852 175.800 0.049 0.000 1.124 144 F CA -1.170 56.795 58.000 -0.059 0.000 1.008 144 F CB 1.053 39.942 39.000 -0.185 0.000 1.139 144 F HN 0.507 nan 8.300 nan 0.000 0.452 145 E N 5.493 125.434 120.200 -0.433 0.000 2.158 145 E HA 0.559 4.948 4.350 0.066 0.000 0.271 145 E C -1.730 174.601 176.600 -0.449 0.000 0.911 145 E CA -0.713 55.497 56.400 -0.316 0.000 0.767 145 E CB 1.772 31.366 29.700 -0.176 0.000 1.120 145 E HN 0.504 nan 8.360 nan 0.000 0.405 146 V N 3.592 123.401 119.914 -0.174 0.000 2.495 146 V HA 0.344 4.503 4.120 0.066 0.000 0.298 146 V C -0.208 175.898 176.094 0.019 0.000 1.031 146 V CA -0.641 61.617 62.300 -0.071 0.000 0.871 146 V CB 1.937 33.890 31.823 0.217 0.000 0.988 146 V HN 0.708 nan 8.190 nan 0.000 0.432 147 T N 6.587 121.135 114.554 -0.009 0.000 2.770 147 T HA 0.634 5.024 4.350 0.066 0.000 0.283 147 T C -0.249 174.447 174.700 -0.006 0.000 0.988 147 T CA -0.265 61.835 62.100 -0.000 0.000 0.957 147 T CB 0.656 69.517 68.868 -0.010 0.000 0.930 147 T HN 0.350 nan 8.240 nan 0.000 0.443 148 L N 1.998 123.213 121.223 -0.014 0.000 2.387 148 L HA 0.463 4.842 4.340 0.066 0.000 0.266 148 L C 1.580 178.460 176.870 0.018 0.000 1.059 148 L CA -0.864 53.963 54.840 -0.022 0.000 0.801 148 L CB 1.228 43.248 42.059 -0.067 0.000 1.223 148 L HN 0.698 nan 8.230 nan 0.000 0.456 149 S N -1.132 114.592 115.700 0.041 0.000 2.558 149 S HA 0.073 4.582 4.470 0.066 0.000 0.217 149 S C 0.176 174.782 174.600 0.009 0.000 0.975 149 S CA -0.163 58.057 58.200 0.034 0.000 0.912 149 S CB -0.357 62.878 63.200 0.058 0.000 0.776 149 S HN 0.784 nan 8.310 nan 0.000 0.526 150 E N -0.530 119.666 120.200 -0.007 0.000 2.401 150 E HA 0.408 4.798 4.350 0.066 0.000 0.280 150 E C -3.576 173.023 176.600 -0.002 0.000 1.039 150 E CA -2.507 53.876 56.400 -0.030 0.000 0.814 150 E CB 0.263 29.905 29.700 -0.096 0.000 1.275 150 E HN -0.064 nan 8.360 nan 0.000 0.448 151 P HA 0.098 nan 4.420 nan 0.000 0.267 151 P C -0.692 176.636 177.300 0.047 0.000 1.209 151 P CA -0.214 62.973 63.100 0.144 0.000 0.763 151 P CB 0.607 32.430 31.700 0.205 0.000 0.816 152 V N 6.848 126.820 119.914 0.097 0.000 2.380 152 V HA 0.182 4.341 4.120 0.066 0.000 0.272 152 V C -1.692 174.347 176.094 -0.091 0.000 1.011 152 V CA -1.314 60.882 62.300 -0.174 0.000 0.826 152 V CB 1.665 33.337 31.823 -0.251 0.000 1.040 152 V HN 0.398 nan 8.190 nan 0.000 0.441 153 P HA -0.100 nan 4.420 nan 0.000 0.220 153 P C 0.942 178.305 177.300 0.105 0.000 1.148 153 P CA 1.121 64.012 63.100 -0.348 0.000 0.803 153 P CB -0.016 31.268 31.700 -0.693 0.000 0.782 154 Y N -4.377 115.948 120.300 0.042 0.000 2.470 154 Y HA 0.332 4.921 4.550 0.065 0.000 0.284 154 Y C 1.735 177.443 175.900 -0.320 0.000 1.188 154 Y CA -1.072 56.957 58.100 -0.119 0.000 1.269 154 Y CB -1.461 36.947 38.460 -0.088 0.000 1.094 154 Y HN -0.210 nan 8.280 nan 0.000 0.518 155 F N 2.507 122.126 119.950 -0.551 0.000 2.087 155 F HA -0.303 4.266 4.527 0.069 0.000 0.299 155 F C 2.381 177.789 175.800 -0.654 0.000 1.100 155 F CA 1.876 59.451 58.000 -0.709 0.000 1.226 155 F CB -0.896 37.497 39.000 -1.013 0.000 0.983 155 F HN 0.313 nan 8.300 nan 0.000 0.479 156 Y N 0.020 119.862 120.300 -0.762 0.000 2.315 156 Y HA -0.090 4.497 4.550 0.061 0.000 0.288 156 Y C 1.992 177.671 175.900 -0.369 0.000 1.154 156 Y CA 1.337 59.082 58.100 -0.592 0.000 1.229 156 Y CB -1.472 36.843 38.460 -0.241 0.000 0.980 156 Y HN 0.051 nan 8.280 nan 0.000 0.540 157 K N 0.194 120.013 120.400 -0.968 0.000 2.209 157 K HA -0.101 4.259 4.320 0.066 0.000 0.204 157 K C 1.649 178.071 176.600 -0.296 0.000 1.048 157 K CA 1.375 57.358 56.287 -0.507 0.000 0.940 157 K CB -0.249 32.027 32.500 -0.373 0.000 0.729 157 K HN 0.273 nan 8.250 nan 0.000 0.451 158 L N 0.716 121.619 121.223 -0.534 0.000 2.201 158 L HA -0.116 4.264 4.340 0.066 0.000 0.212 158 L C 1.725 178.530 176.870 -0.108 0.000 1.105 158 L CA 1.409 56.000 54.840 -0.416 0.000 0.775 158 L CB -0.385 41.210 42.059 -0.773 0.000 0.913 158 L HN 0.143 nan 8.230 nan 0.000 0.440 159 L N -0.583 120.492 121.223 -0.246 0.000 2.622 159 L HA -0.042 4.338 4.340 0.066 0.000 0.233 159 L C 1.893 178.772 176.870 0.016 0.000 1.156 159 L CA 0.110 54.871 54.840 -0.133 0.000 0.866 159 L CB -0.658 41.219 42.059 -0.303 0.000 0.980 159 L HN 0.251 nan 8.230 nan 0.000 0.448 160 V N -4.978 114.981 119.914 0.076 0.000 3.541 160 V HA 0.028 4.188 4.120 0.066 0.000 0.267 160 V C 1.288 177.449 176.094 0.112 0.000 1.213 160 V CA -0.021 62.359 62.300 0.132 0.000 1.149 160 V CB -0.851 31.075 31.823 0.171 0.000 0.822 160 V HN 0.342 nan 8.190 nan 0.000 0.462 161 H N 1.633 120.683 119.070 -0.033 0.000 2.652 161 H HA 0.227 4.821 4.556 0.064 0.000 0.349 161 H C -1.807 173.376 175.328 -0.241 0.000 1.099 161 H CA -1.243 54.677 56.048 -0.215 0.000 1.417 161 H CB 2.120 31.595 29.762 -0.479 0.000 1.457 161 H HN 0.100 nan 8.280 nan 0.000 0.568 162 P HA -0.172 nan 4.420 nan 0.000 0.218 162 P C 1.559 178.661 177.300 -0.331 0.000 1.148 162 P CA 1.861 64.683 63.100 -0.463 0.000 0.822 162 P CB 0.134 31.515 31.700 -0.531 0.000 0.784 163 S N -0.752 114.713 115.700 -0.392 0.000 2.419 163 S HA -0.114 4.395 4.470 0.066 0.000 0.233 163 S C 1.574 176.145 174.600 -0.049 0.000 1.016 163 S CA 1.476 59.589 58.200 -0.145 0.000 0.974 163 S CB -1.662 61.418 63.200 -0.200 0.000 0.786 163 S HN 0.156 nan 8.310 nan 0.000 0.492 164 V N -0.928 118.941 119.914 -0.076 0.000 3.342 164 V HA 0.414 4.574 4.120 0.066 0.000 0.322 164 V C 0.352 176.660 176.094 0.357 0.000 1.370 164 V CA -0.645 61.656 62.300 0.001 0.000 1.170 164 V CB -0.832 30.840 31.823 -0.251 0.000 1.101 164 V HN 0.273 nan 8.190 nan 0.000 0.442 165 S N 3.344 119.152 115.700 0.179 0.000 2.617 165 S HA 0.453 4.963 4.470 0.066 0.000 0.269 165 S C -2.195 172.439 174.600 0.057 0.000 1.292 165 S CA -0.540 57.764 58.200 0.173 0.000 1.010 165 S CB 1.073 64.338 63.200 0.108 0.000 0.944 165 S HN 0.510 nan 8.310 nan 0.000 0.536 166 P HA 0.291 nan 4.420 nan 0.000 0.278 166 P C -0.928 176.442 177.300 0.118 0.000 1.238 166 P CA -0.404 62.573 63.100 -0.206 0.000 0.794 166 P CB 0.757 32.092 31.700 -0.610 0.000 0.955 167 V N -1.252 118.715 119.914 0.089 0.000 2.769 167 V HA 0.635 4.794 4.120 0.066 0.000 0.312 167 V C -2.660 173.344 176.094 -0.150 0.000 1.061 167 V CA -3.035 59.225 62.300 -0.066 0.000 0.931 167 V CB 1.740 33.328 31.823 -0.390 0.000 1.010 167 V HN 0.369 nan 8.190 nan 0.000 0.433 168 P HA 0.267 nan 4.420 nan 0.000 0.284 168 P C 0.292 177.219 177.300 -0.621 0.000 1.343 168 P CA -0.268 62.349 63.100 -0.805 0.000 0.826 168 P CB 1.447 32.573 31.700 -0.957 0.000 0.956 169 K N 3.311 123.327 120.400 -0.641 0.000 2.059 169 K HA -0.206 4.153 4.320 0.066 0.000 0.212 169 K C 1.881 178.178 176.600 -0.505 0.000 1.050 169 K CA 2.456 58.242 56.287 -0.836 0.000 0.927 169 K CB -0.246 31.534 32.500 -1.200 0.000 0.714 169 K HN 0.447 nan 8.250 nan 0.000 0.447 170 S N 0.024 115.483 115.700 -0.402 0.000 2.382 170 S HA -0.114 4.396 4.470 0.066 0.000 0.228 170 S C 2.158 176.652 174.600 -0.175 0.000 1.027 170 S CA 0.977 59.021 58.200 -0.260 0.000 0.991 170 S CB -0.338 62.738 63.200 -0.205 0.000 0.823 170 S HN 0.420 nan 8.310 nan 0.000 0.469 171 A N 1.435 124.168 122.820 -0.144 0.000 1.897 171 A HA 0.160 4.519 4.320 0.066 0.000 0.215 171 A C 2.413 180.042 177.584 0.076 0.000 1.181 171 A CA 1.352 53.465 52.037 0.127 0.000 0.620 171 A CB -1.028 18.080 19.000 0.181 0.000 0.821 171 A HN 0.431 nan 8.150 nan 0.000 0.443 172 V N 0.294 120.024 119.914 -0.306 0.000 2.295 172 V HA -0.271 3.888 4.120 0.066 0.000 0.246 172 V C 2.436 178.474 176.094 -0.093 0.000 1.049 172 V CA 2.323 64.407 62.300 -0.361 0.000 1.024 172 V CB -0.808 30.720 31.823 -0.492 0.000 0.648 172 V HN 0.620 nan 8.190 nan 0.000 0.447 173 E N -0.176 119.945 120.200 -0.132 0.000 2.072 173 E HA -0.246 4.143 4.350 0.066 0.000 0.191 173 E C 2.277 178.802 176.600 -0.125 0.000 0.985 173 E CA 1.279 57.620 56.400 -0.099 0.000 0.801 173 E CB -0.097 29.524 29.700 -0.131 0.000 0.750 173 E HN 0.528 nan 8.360 nan 0.000 0.452 174 K N 0.117 120.389 120.400 -0.213 0.000 2.062 174 K HA -0.081 4.279 4.320 0.066 0.000 0.205 174 K C 1.270 177.561 176.600 -0.515 0.000 1.051 174 K CA 1.094 57.116 56.287 -0.442 0.000 0.941 174 K CB 0.098 32.177 32.500 -0.701 0.000 0.719 174 K HN 0.015 nan 8.250 nan 0.000 0.440 175 F N 0.071 120.061 119.950 0.067 0.000 2.704 175 F HA 0.311 4.878 4.527 0.066 0.000 0.304 175 F C 1.375 177.262 175.800 0.144 0.000 1.094 175 F CA 0.223 58.290 58.000 0.111 0.000 1.275 175 F CB 0.472 39.565 39.000 0.155 0.000 1.073 175 F HN 0.283 nan 8.300 nan 0.000 0.586 176 G N 1.902 110.866 108.800 0.273 0.000 2.583 176 G HA2 -0.453 3.547 3.960 0.066 0.000 0.292 176 G HA3 -0.453 3.547 3.960 0.066 0.000 0.292 176 G C 0.678 175.797 174.900 0.365 0.000 1.203 176 G CA 0.700 45.946 45.100 0.243 0.000 0.987 176 G HN 0.392 nan 8.290 nan 0.000 0.554 177 D N 0.536 121.089 120.400 0.254 0.000 2.371 177 D HA 0.051 4.730 4.640 0.066 0.000 0.221 177 D C 1.597 177.986 176.300 0.148 0.000 0.986 177 D CA 1.320 55.451 54.000 0.219 0.000 0.899 177 D CB 0.031 40.906 40.800 0.125 0.000 0.902 177 D HN 0.451 nan 8.370 nan 0.000 0.530 178 K N 0.526 121.037 120.400 0.184 0.000 2.410 178 K HA 0.050 4.410 4.320 0.066 0.000 0.200 178 K C 1.286 177.959 176.600 0.121 0.000 1.023 178 K CA -0.267 56.080 56.287 0.100 0.000 1.149 178 K CB -0.213 32.350 32.500 0.105 0.000 0.859 178 K HN 0.511 nan 8.250 nan 0.000 0.514 179 W N 1.751 123.127 121.300 0.126 0.000 2.392 179 W HA -0.146 4.553 4.660 0.064 0.000 0.279 179 W C 0.946 177.505 176.519 0.067 0.000 1.225 179 W CA 1.480 58.894 57.345 0.114 0.000 1.233 179 W CB -1.039 28.524 29.460 0.171 0.000 1.122 179 W HN -0.028 nan 8.180 nan 0.000 0.561 180 T N -0.828 113.408 114.554 -0.530 0.000 3.129 180 T HA 0.012 4.402 4.350 0.066 0.000 0.251 180 T C 0.867 175.522 174.700 -0.075 0.000 1.117 180 T CA 0.068 61.867 62.100 -0.501 0.000 1.034 180 T CB -0.172 68.329 68.868 -0.613 0.000 0.968 180 T HN -0.095 nan 8.240 nan 0.000 0.526 181 Q N 1.863 121.631 119.800 -0.053 0.000 2.421 181 Q HA 0.211 4.591 4.340 0.066 0.000 0.255 181 Q C -1.609 174.385 176.000 -0.011 0.000 1.013 181 Q CA -2.214 53.582 55.803 -0.011 0.000 0.895 181 Q CB 1.072 29.758 28.738 -0.087 0.000 1.271 181 Q HN 0.127 nan 8.270 nan 0.000 0.460 182 P HA -0.177 nan 4.420 nan 0.000 0.216 182 P C 0.591 177.877 177.300 -0.023 0.000 1.150 182 P CA 2.085 65.197 63.100 0.021 0.000 0.843 182 P CB 0.185 31.910 31.700 0.041 0.000 0.787 183 A N -0.916 121.866 122.820 -0.063 0.000 2.067 183 A HA -0.138 4.222 4.320 0.066 0.000 0.219 183 A C 1.900 179.378 177.584 -0.177 0.000 1.158 183 A CA 1.517 53.498 52.037 -0.094 0.000 0.661 183 A CB -0.804 18.136 19.000 -0.099 0.000 0.801 183 A HN 0.166 nan 8.150 nan 0.000 0.452 184 N N -1.101 117.443 118.700 -0.260 0.000 2.407 184 N HA 0.172 4.951 4.740 0.066 0.000 0.182 184 N C 0.528 175.987 175.510 -0.086 0.000 1.079 184 N CA -0.163 52.628 53.050 -0.431 0.000 0.882 184 N CB 0.142 38.087 38.487 -0.903 0.000 1.106 184 N HN 0.513 nan 8.380 nan 0.000 0.461 185 I N 1.855 122.437 120.570 0.019 0.000 2.813 185 I HA -0.027 4.182 4.170 0.066 0.000 0.287 185 I C -0.634 175.596 176.117 0.187 0.000 1.196 185 I CA 0.090 61.501 61.300 0.184 0.000 1.421 185 I CB 0.695 38.749 38.000 0.090 0.000 1.365 185 I HN -0.297 nan 8.210 nan 0.000 0.591 186 V N 5.937 126.024 119.914 0.289 0.000 2.531 186 V HA 0.455 4.615 4.120 0.066 0.000 0.301 186 V C -0.108 176.233 176.094 0.411 0.000 1.034 186 V CA -0.430 62.013 62.300 0.239 0.000 0.865 186 V CB 1.869 33.729 31.823 0.063 0.000 0.995 186 V HN 0.886 nan 8.190 nan 0.000 0.424 187 T N 0.206 114.972 114.554 0.354 0.000 2.916 187 T HA 0.476 4.865 4.350 0.066 0.000 0.292 187 T C 0.161 175.018 174.700 0.263 0.000 1.055 187 T CA -0.671 61.554 62.100 0.208 0.000 1.009 187 T CB 2.088 70.790 68.868 -0.278 0.000 1.118 187 T HN 0.627 nan 8.240 nan 0.000 0.497 188 N N -0.377 118.323 118.700 0.000 0.000 2.170 188 N HA 0.215 4.995 4.740 0.066 0.000 0.222 188 N C 0.633 176.119 175.510 -0.040 0.000 1.218 188 N CA -0.317 52.648 53.050 -0.142 0.000 0.889 188 N CB 0.363 38.450 38.487 -0.667 0.000 1.083 188 N HN 0.818 nan 8.380 nan 0.000 0.520 189 G N 0.064 108.772 108.800 -0.153 0.000 2.510 189 G HA2 0.500 4.500 3.960 0.066 0.000 0.280 189 G HA3 0.500 4.500 3.960 0.066 0.000 0.280 189 G C 0.841 175.333 174.900 -0.680 0.000 1.386 189 G CA 0.008 44.922 45.100 -0.311 0.000 1.047 189 G HN 0.214 nan 8.290 nan 0.000 0.527 190 A N -1.720 120.498 122.820 -1.003 0.000 2.121 190 A HA 0.264 4.623 4.320 0.066 0.000 0.218 190 A C 0.387 177.444 177.584 -0.878 0.000 1.154 190 A CA 0.904 52.260 52.037 -1.136 0.000 0.679 190 A CB -0.345 18.092 19.000 -0.938 0.000 0.795 190 A HN 0.457 nan 8.150 nan 0.000 0.458 191 Y N -1.085 119.068 120.300 -0.244 0.000 2.598 191 Y HA 0.576 5.162 4.550 0.061 0.000 0.340 191 Y C 0.165 175.983 175.900 -0.137 0.000 1.038 191 Y CA -0.976 57.040 58.100 -0.141 0.000 1.100 191 Y CB 1.599 39.996 38.460 -0.106 0.000 1.281 191 Y HN -0.051 nan 8.280 nan 0.000 0.488 192 K N 1.128 121.571 120.400 0.071 0.000 2.395 192 K HA 0.523 4.882 4.320 0.066 0.000 0.247 192 K C -1.770 174.841 176.600 0.018 0.000 0.973 192 K CA -1.223 55.070 56.287 0.011 0.000 0.828 192 K CB 2.532 35.047 32.500 0.024 0.000 1.272 192 K HN 0.383 nan 8.250 nan 0.000 0.439 193 L N 2.492 123.705 121.223 -0.016 0.000 2.313 193 L HA 0.151 4.531 4.340 0.066 0.000 0.282 193 L C 0.977 177.860 176.870 0.022 0.000 1.092 193 L CA 0.692 55.524 54.840 -0.013 0.000 0.831 193 L CB 0.621 42.661 42.059 -0.033 0.000 1.159 193 L HN 0.731 nan 8.230 nan 0.000 0.442 194 K N 3.478 123.898 120.400 0.033 0.000 2.172 194 K HA 0.224 4.584 4.320 0.066 0.000 0.203 194 K C -0.171 176.461 176.600 0.052 0.000 1.040 194 K CA 0.281 56.592 56.287 0.040 0.000 0.974 194 K CB 0.424 32.948 32.500 0.039 0.000 0.857 194 K HN 0.747 nan 8.250 nan 0.000 0.464 195 N N -0.667 118.074 118.700 0.068 0.000 2.277 195 N HA 0.118 4.898 4.740 0.066 0.000 0.286 195 N C -2.082 173.541 175.510 0.189 0.000 1.140 195 N CA -0.496 52.615 53.050 0.101 0.000 0.799 195 N CB 1.647 40.179 38.487 0.075 0.000 1.596 195 N HN 0.098 nan 8.380 nan 0.000 0.473 196 W N 2.622 123.906 121.300 -0.028 0.000 2.740 196 W HA 0.434 5.136 4.660 0.069 0.000 0.316 196 W C -2.062 174.440 176.519 -0.029 0.000 1.020 196 W CA -0.646 56.680 57.345 -0.032 0.000 1.278 196 W CB 0.341 29.772 29.460 -0.049 0.000 1.224 196 W HN 0.107 nan 8.180 nan 0.000 0.393 197 V N 6.830 126.905 119.914 0.269 0.000 2.334 197 V HA 0.254 4.413 4.120 0.066 0.000 0.281 197 V C 0.328 176.473 176.094 0.085 0.000 1.016 197 V CA -1.013 61.325 62.300 0.064 0.000 0.832 197 V CB 1.112 32.970 31.823 0.058 0.000 0.999 197 V HN 0.198 nan 8.190 nan 0.000 0.439 198 V N 5.678 125.541 119.914 -0.085 0.000 2.617 198 V HA 0.029 4.188 4.120 0.066 0.000 0.304 198 V C 1.228 177.348 176.094 0.044 0.000 1.040 198 V CA 0.865 63.162 62.300 -0.005 0.000 1.149 198 V CB -0.428 31.316 31.823 -0.131 0.000 0.914 198 V HN 1.152 nan 8.190 nan 0.000 0.487 199 N N 1.932 120.687 118.700 0.092 0.000 2.800 199 N HA -0.216 4.564 4.740 0.066 0.000 0.250 199 N C 0.919 176.460 175.510 0.051 0.000 1.078 199 N CA 1.147 54.234 53.050 0.061 0.000 0.804 199 N CB -0.461 38.047 38.487 0.035 0.000 1.135 199 N HN 0.902 nan 8.380 nan 0.000 0.565 200 E N -0.057 120.186 120.200 0.071 0.000 3.100 200 E HA 0.240 4.630 4.350 0.066 0.000 0.191 200 E C 0.010 176.648 176.600 0.062 0.000 1.097 200 E CA 0.135 56.567 56.400 0.053 0.000 1.339 200 E CB 0.755 30.482 29.700 0.044 0.000 1.330 200 E HN 0.359 nan 8.360 nan 0.000 0.511 201 R N -0.203 120.357 120.500 0.100 0.000 2.709 201 R HA 0.422 4.801 4.340 0.066 0.000 0.270 201 R C -1.772 174.608 176.300 0.133 0.000 1.038 201 R CA -0.677 55.477 56.100 0.090 0.000 0.872 201 R CB 0.430 30.761 30.300 0.053 0.000 1.259 201 R HN -0.006 nan 8.270 nan 0.000 0.473 202 I N 2.153 122.768 120.570 0.074 0.000 2.418 202 I HA 0.388 4.598 4.170 0.066 0.000 0.287 202 I C -0.799 175.341 176.117 0.038 0.000 1.008 202 I CA -1.207 60.103 61.300 0.017 0.000 1.104 202 I CB 2.281 40.189 38.000 -0.153 0.000 1.264 202 I HN 0.319 nan 8.210 nan 0.000 0.438 203 V N 7.360 127.293 119.914 0.031 0.000 2.409 203 V HA 0.472 4.631 4.120 0.066 0.000 0.291 203 V C -0.052 176.049 176.094 0.013 0.000 1.020 203 V CA -0.551 61.759 62.300 0.017 0.000 0.848 203 V CB 1.770 33.605 31.823 0.021 0.000 0.990 203 V HN 0.472 nan 8.190 nan 0.000 0.430 204 L N 5.027 126.250 121.223 -0.001 0.000 2.325 204 L HA 0.727 5.106 4.340 0.066 0.000 0.278 204 L C 0.054 176.977 176.870 0.089 0.000 1.023 204 L CA -0.510 54.343 54.840 0.022 0.000 0.811 204 L CB 1.898 43.935 42.059 -0.037 0.000 1.249 204 L HN 0.801 nan 8.230 nan 0.000 0.431 205 E N 2.485 122.785 120.200 0.166 0.000 2.288 205 E HA 0.401 4.791 4.350 0.066 0.000 0.268 205 E C -0.743 176.000 176.600 0.238 0.000 0.885 205 E CA -1.100 55.415 56.400 0.193 0.000 0.767 205 E CB 2.141 31.898 29.700 0.094 0.000 1.220 205 E HN 0.456 nan 8.360 nan 0.000 0.427 206 R N 1.617 122.216 120.500 0.165 0.000 2.538 206 R HA -0.122 4.257 4.340 0.066 0.000 0.273 206 R C -0.584 175.647 176.300 -0.115 0.000 0.967 206 R CA 0.303 56.325 56.100 -0.131 0.000 1.101 206 R CB 0.216 30.471 30.300 -0.076 0.000 0.908 206 R HN 0.591 nan 8.270 nan 0.000 0.411 207 N N 5.663 124.236 118.700 -0.211 0.000 2.485 207 N HA 0.194 4.974 4.740 0.066 0.000 0.243 207 N C -2.014 173.477 175.510 -0.031 0.000 0.987 207 N CA -2.375 50.626 53.050 -0.083 0.000 0.940 207 N CB 1.507 39.941 38.487 -0.089 0.000 1.122 207 N HN 0.360 nan 8.380 nan 0.000 0.509 208 P HA -0.079 nan 4.420 nan 0.000 0.226 208 P C 0.503 177.828 177.300 0.042 0.000 1.153 208 P CA 0.944 64.052 63.100 0.014 0.000 0.777 208 P CB 0.522 32.233 31.700 0.018 0.000 0.794 209 Q N -1.619 118.223 119.800 0.070 0.000 2.451 209 Q HA -0.012 4.367 4.340 0.066 0.000 0.206 209 Q C 0.439 176.515 176.000 0.125 0.000 0.947 209 Q CA -0.130 55.731 55.803 0.097 0.000 0.937 209 Q CB -0.747 28.064 28.738 0.122 0.000 1.025 209 Q HN 0.341 nan 8.270 nan 0.000 0.511 210 Y N 2.301 122.577 120.300 -0.040 0.000 2.717 210 Y HA -0.169 4.418 4.550 0.061 0.000 0.330 210 Y C 1.327 177.187 175.900 -0.068 0.000 1.217 210 Y CA -0.574 57.473 58.100 -0.088 0.000 1.506 210 Y CB 0.281 38.609 38.460 -0.221 0.000 1.268 210 Y HN 0.244 nan 8.280 nan 0.000 0.561 211 W N 4.271 125.278 121.300 -0.488 0.000 2.325 211 W HA -0.208 4.489 4.660 0.062 0.000 0.299 211 W C 0.213 176.410 176.519 -0.537 0.000 1.215 211 W CA 1.426 58.506 57.345 -0.441 0.000 1.244 211 W CB -0.372 28.882 29.460 -0.344 0.000 1.140 211 W HN 0.527 nan 8.180 nan 0.000 0.523 212 D N 0.753 119.974 120.400 -1.965 0.000 2.427 212 D HA -0.019 4.660 4.640 0.066 0.000 0.224 212 D C 1.464 177.429 176.300 -0.557 0.000 1.157 212 D CA 0.054 53.258 54.000 -1.326 0.000 0.828 212 D CB -0.642 39.071 40.800 -1.811 0.000 0.974 212 D HN 0.017 nan 8.370 nan 0.000 0.498 213 N N 0.419 118.922 118.700 -0.328 0.000 2.137 213 N HA -0.198 4.581 4.740 0.066 0.000 0.190 213 N C 1.677 177.142 175.510 -0.074 0.000 1.017 213 N CA 1.611 54.613 53.050 -0.079 0.000 0.859 213 N CB -0.024 38.440 38.487 -0.039 0.000 1.002 213 N HN 0.162 nan 8.380 nan 0.000 0.428 214 A N 0.136 122.906 122.820 -0.085 0.000 2.024 214 A HA -0.129 4.231 4.320 0.066 0.000 0.220 214 A C 1.915 179.472 177.584 -0.046 0.000 1.164 214 A CA 1.411 53.418 52.037 -0.050 0.000 0.643 214 A CB -0.316 18.661 19.000 -0.038 0.000 0.806 214 A HN 0.411 nan 8.150 nan 0.000 0.451 215 K N -0.405 119.956 120.400 -0.065 0.000 2.444 215 K HA 0.068 4.427 4.320 0.066 0.000 0.193 215 K C -0.186 176.409 176.600 -0.008 0.000 1.024 215 K CA 0.162 56.426 56.287 -0.038 0.000 1.077 215 K CB 0.142 32.613 32.500 -0.048 0.000 0.833 215 K HN 0.297 nan 8.250 nan 0.000 0.517 216 T N 0.779 115.324 114.554 -0.014 0.000 2.901 216 T HA 0.071 4.460 4.350 0.066 0.000 0.301 216 T C 1.218 175.941 174.700 0.037 0.000 1.012 216 T CA -0.225 61.880 62.100 0.008 0.000 1.135 216 T CB 1.781 70.605 68.868 -0.074 0.000 0.936 216 T HN -0.186 nan 8.240 nan 0.000 0.539 217 V N 2.700 122.671 119.914 0.095 0.000 2.911 217 V HA 0.174 4.333 4.120 0.066 0.000 0.237 217 V C 0.934 177.107 176.094 0.131 0.000 1.156 217 V CA 0.151 62.515 62.300 0.107 0.000 1.180 217 V CB 0.165 32.072 31.823 0.141 0.000 0.932 217 V HN 0.718 nan 8.190 nan 0.000 0.483 218 I N 2.744 123.425 120.570 0.184 0.000 2.533 218 I HA 0.084 4.293 4.170 0.066 0.000 0.284 218 I C 1.010 177.266 176.117 0.232 0.000 1.109 218 I CA 0.549 61.961 61.300 0.186 0.000 1.412 218 I CB 0.493 38.596 38.000 0.171 0.000 1.396 218 I HN 0.320 nan 8.210 nan 0.000 0.543 219 N N 4.444 123.237 118.700 0.156 0.000 2.395 219 N HA -0.032 4.747 4.740 0.066 0.000 0.175 219 N C 0.486 176.104 175.510 0.180 0.000 1.029 219 N CA 0.544 53.682 53.050 0.146 0.000 0.897 219 N CB 0.561 39.095 38.487 0.077 0.000 0.991 219 N HN 0.659 nan 8.380 nan 0.000 0.441 220 Q N 0.443 120.314 119.800 0.118 0.000 2.320 220 Q HA 0.418 4.798 4.340 0.066 0.000 0.272 220 Q C -2.118 173.845 176.000 -0.062 0.000 1.023 220 Q CA -0.442 55.392 55.803 0.051 0.000 0.855 220 Q CB 2.416 31.171 28.738 0.028 0.000 1.367 220 Q HN -0.110 nan 8.270 nan 0.000 0.406 221 V N 2.643 122.455 119.914 -0.170 0.000 2.735 221 V HA 0.731 4.891 4.120 0.066 0.000 0.310 221 V C -1.305 174.644 176.094 -0.242 0.000 1.061 221 V CA -0.054 62.077 62.300 -0.282 0.000 0.913 221 V CB 2.436 33.977 31.823 -0.470 0.000 1.005 221 V HN 0.907 nan 8.190 nan 0.000 0.428 222 T N 6.325 120.714 114.554 -0.275 0.000 2.807 222 T HA 0.594 4.983 4.350 0.066 0.000 0.279 222 T C -1.414 173.094 174.700 -0.319 0.000 0.993 222 T CA 0.046 62.036 62.100 -0.183 0.000 0.970 222 T CB 0.968 69.772 68.868 -0.105 0.000 0.950 222 T HN 0.556 nan 8.240 nan 0.000 0.441 223 Y N 2.669 122.901 120.300 -0.113 0.000 2.331 223 Y HA 0.545 5.133 4.550 0.063 0.000 0.338 223 Y C 0.161 176.004 175.900 -0.094 0.000 0.976 223 Y CA -0.890 57.138 58.100 -0.120 0.000 1.137 223 Y CB 0.887 39.251 38.460 -0.161 0.000 1.172 223 Y HN 0.395 nan 8.280 nan 0.000 0.478 224 L N 5.995 127.238 121.223 0.034 0.000 2.352 224 L HA 0.527 4.906 4.340 0.066 0.000 0.269 224 L C -1.975 174.884 176.870 -0.019 0.000 1.034 224 L CA -1.956 52.889 54.840 0.009 0.000 0.806 224 L CB 1.887 43.939 42.059 -0.012 0.000 1.244 224 L HN 0.417 nan 8.230 nan 0.000 0.447 225 P HA 0.275 nan 4.420 nan 0.000 0.253 225 P C -0.471 176.783 177.300 -0.076 0.000 1.863 225 P CA -0.079 62.983 63.100 -0.063 0.000 1.145 225 P CB 0.018 31.715 31.700 -0.006 0.000 1.666 226 I N 1.080 121.603 120.570 -0.079 0.000 2.337 226 I HA 0.061 4.271 4.170 0.066 0.000 0.291 226 I C 1.667 177.729 176.117 -0.091 0.000 1.046 226 I CA 0.044 61.309 61.300 -0.059 0.000 1.324 226 I CB 1.021 39.004 38.000 -0.029 0.000 1.409 226 I HN 0.010 nan 8.210 nan 0.000 0.494 227 S N 2.245 117.902 115.700 -0.071 0.000 2.503 227 S HA -0.014 4.495 4.470 0.066 0.000 0.217 227 S C 1.008 175.587 174.600 -0.036 0.000 0.999 227 S CA -0.304 57.851 58.200 -0.075 0.000 0.914 227 S CB 0.102 63.273 63.200 -0.048 0.000 0.782 227 S HN 0.604 nan 8.310 nan 0.000 0.520 228 S N 1.363 117.051 115.700 -0.019 0.000 2.455 228 S HA 0.239 4.748 4.470 0.066 0.000 0.278 228 S C 0.669 175.262 174.600 -0.010 0.000 1.216 228 S CA -0.520 57.675 58.200 -0.009 0.000 1.055 228 S CB 0.700 63.900 63.200 0.000 0.000 0.939 228 S HN 0.353 nan 8.310 nan 0.000 0.494 229 E N 3.559 123.748 120.200 -0.017 0.000 2.150 229 E HA -0.078 4.311 4.350 0.066 0.000 0.193 229 E C 1.883 178.477 176.600 -0.010 0.000 0.985 229 E CA 1.017 57.409 56.400 -0.014 0.000 0.814 229 E CB -0.147 29.530 29.700 -0.038 0.000 0.752 229 E HN 0.577 nan 8.360 nan 0.000 0.466 230 V N 0.678 120.587 119.914 -0.008 0.000 2.295 230 V HA -0.276 3.884 4.120 0.066 0.000 0.246 230 V C 2.123 178.223 176.094 0.009 0.000 1.049 230 V CA 2.231 64.532 62.300 0.001 0.000 1.024 230 V CB -0.751 31.073 31.823 0.001 0.000 0.648 230 V HN 0.352 nan 8.190 nan 0.000 0.447 231 T N -0.530 114.029 114.554 0.008 0.000 2.746 231 T HA -0.225 4.164 4.350 0.066 0.000 0.267 231 T C 1.774 176.486 174.700 0.021 0.000 1.039 231 T CA 1.747 63.855 62.100 0.014 0.000 1.142 231 T CB -0.398 68.475 68.868 0.009 0.000 0.866 231 T HN 0.524 nan 8.240 nan 0.000 0.444 232 D N 0.985 121.395 120.400 0.016 0.000 2.092 232 D HA -0.096 4.584 4.640 0.066 0.000 0.193 232 D C 2.181 178.507 176.300 0.043 0.000 0.994 232 D CA 0.855 54.871 54.000 0.026 0.000 0.828 232 D CB -0.506 40.305 40.800 0.019 0.000 0.963 232 D HN 0.184 nan 8.370 nan 0.000 0.450 233 V N 1.215 121.139 119.914 0.017 0.000 2.287 233 V HA -0.265 3.895 4.120 0.066 0.000 0.248 233 V C 2.277 178.423 176.094 0.086 0.000 1.053 233 V CA 1.857 64.169 62.300 0.021 0.000 1.027 233 V CB -0.672 31.145 31.823 -0.009 0.000 0.646 233 V HN 0.249 nan 8.190 nan 0.000 0.447 234 N N 0.452 119.187 118.700 0.058 0.000 2.069 234 N HA -0.172 4.608 4.740 0.066 0.000 0.191 234 N C 1.949 177.500 175.510 0.069 0.000 1.031 234 N CA 1.535 54.619 53.050 0.057 0.000 0.852 234 N CB -0.386 38.122 38.487 0.034 0.000 1.018 234 N HN 0.497 nan 8.380 nan 0.000 0.423 235 R N -0.730 119.811 120.500 0.069 0.000 2.193 235 R HA -0.044 4.336 4.340 0.066 0.000 0.213 235 R C 1.859 178.210 176.300 0.086 0.000 1.055 235 R CA 0.371 56.507 56.100 0.060 0.000 0.995 235 R CB -0.227 30.097 30.300 0.041 0.000 0.893 235 R HN 0.341 nan 8.270 nan 0.000 0.459 236 Y N 1.623 121.913 120.300 -0.018 0.000 2.133 236 Y HA -0.138 4.450 4.550 0.063 0.000 0.287 236 Y C 1.989 177.879 175.900 -0.017 0.000 1.134 236 Y CA 1.429 59.510 58.100 -0.031 0.000 1.133 236 Y CB 0.076 38.501 38.460 -0.058 0.000 0.987 236 Y HN -0.198 nan 8.280 nan 0.000 0.502 237 R N -0.032 120.585 120.500 0.196 0.000 2.189 237 R HA -0.094 4.286 4.340 0.066 0.000 0.223 237 R C 2.429 178.739 176.300 0.016 0.000 1.092 237 R CA 1.182 57.333 56.100 0.085 0.000 0.989 237 R CB -0.504 29.869 30.300 0.122 0.000 0.876 237 R HN 0.488 nan 8.270 nan 0.000 0.457 238 S N -0.726 114.986 115.700 0.021 0.000 2.481 238 S HA 0.032 4.541 4.470 0.066 0.000 0.231 238 S C 1.542 176.143 174.600 0.002 0.000 0.996 238 S CA 0.886 59.094 58.200 0.013 0.000 0.942 238 S CB 0.394 63.605 63.200 0.018 0.000 0.768 238 S HN 0.507 nan 8.310 nan 0.000 0.520 239 G N 0.797 109.583 108.800 -0.023 0.000 2.231 239 G HA2 -0.259 3.741 3.960 0.066 0.000 0.206 239 G HA3 -0.259 3.741 3.960 0.066 0.000 0.206 239 G C 0.646 175.549 174.900 0.004 0.000 0.996 239 G CA 0.453 45.552 45.100 -0.000 0.000 0.645 239 G HN 0.516 nan 8.290 nan 0.000 0.498 240 E N -0.037 120.161 120.200 -0.003 0.000 2.072 240 E HA 0.093 4.482 4.350 0.066 0.000 0.191 240 E C 0.872 177.472 176.600 -0.001 0.000 0.985 240 E CA 0.554 56.956 56.400 0.003 0.000 0.801 240 E CB -0.032 29.671 29.700 0.006 0.000 0.750 240 E HN 0.602 nan 8.360 nan 0.000 0.452 241 I N 1.641 122.208 120.570 -0.006 0.000 2.359 241 I HA 0.057 4.267 4.170 0.066 0.000 0.294 241 I C 0.339 176.432 176.117 -0.040 0.000 0.987 241 I CA -0.573 60.733 61.300 0.010 0.000 1.225 241 I CB 1.581 39.629 38.000 0.081 0.000 1.366 241 I HN -0.001 nan 8.210 nan 0.000 0.466 242 D N 5.414 125.797 120.400 -0.028 0.000 2.240 242 D HA 0.131 4.810 4.640 0.066 0.000 0.206 242 D C 0.244 176.540 176.300 -0.006 0.000 0.963 242 D CA 1.341 55.290 54.000 -0.085 0.000 0.863 242 D CB 0.508 41.289 40.800 -0.031 0.000 0.973 242 D HN 0.413 nan 8.370 nan 0.000 0.501 243 M N 0.887 120.489 119.600 0.004 0.000 2.165 243 M HA 0.166 4.685 4.480 0.066 0.000 0.283 243 M C -0.177 176.093 176.300 -0.050 0.000 0.978 243 M CA -0.473 54.790 55.300 -0.061 0.000 0.948 243 M CB 2.591 35.059 32.600 -0.220 0.000 1.599 243 M HN -0.216 nan 8.290 nan 0.000 0.450 244 T N -0.624 113.869 114.554 -0.103 0.000 2.726 244 T HA 0.264 4.653 4.350 0.066 0.000 0.294 244 T C -0.235 174.435 174.700 -0.049 0.000 1.013 244 T CA -0.265 61.787 62.100 -0.079 0.000 0.996 244 T CB 0.873 69.633 68.868 -0.181 0.000 1.016 244 T HN 0.477 nan 8.240 nan 0.000 0.529 245 Y N 1.815 122.044 120.300 -0.118 0.000 2.299 245 Y HA 0.268 4.858 4.550 0.068 0.000 0.335 245 Y C 0.926 176.761 175.900 -0.108 0.000 1.287 245 Y CA -1.191 56.844 58.100 -0.108 0.000 1.424 245 Y CB 0.522 38.923 38.460 -0.097 0.000 1.326 245 Y HN 0.788 nan 8.280 nan 0.000 0.567 246 N N 2.897 121.074 118.700 -0.872 0.000 3.324 246 N HA 0.140 4.920 4.740 0.066 0.000 0.302 246 N C -1.721 173.548 175.510 -0.402 0.000 1.360 246 N CA -0.230 52.500 53.050 -0.533 0.000 1.190 246 N CB -0.653 37.550 38.487 -0.473 0.000 1.462 246 N HN 0.388 nan 8.380 nan 0.000 0.532 247 N N 1.034 119.605 118.700 -0.215 0.000 2.480 247 N HA 0.306 5.086 4.740 0.066 0.000 0.289 247 N C -0.912 174.553 175.510 -0.076 0.000 1.073 247 N CA -0.280 52.748 53.050 -0.038 0.000 0.885 247 N CB 1.395 39.938 38.487 0.094 0.000 1.421 247 N HN 0.228 nan 8.380 nan 0.000 0.503 248 M N 2.603 122.119 119.600 -0.141 0.000 2.363 248 M HA 0.471 4.990 4.480 0.066 0.000 0.343 248 M C -2.259 173.955 176.300 -0.143 0.000 1.165 248 M CA -2.075 53.131 55.300 -0.156 0.000 1.046 248 M CB 1.556 33.971 32.600 -0.309 0.000 1.648 248 M HN 0.190 nan 8.290 nan 0.000 0.452 249 P HA 0.226 nan 4.420 nan 0.000 0.276 249 P C 0.575 177.856 177.300 -0.032 0.000 1.230 249 P CA -0.115 62.955 63.100 -0.050 0.000 0.776 249 P CB 1.024 32.715 31.700 -0.016 0.000 0.888 250 I N 1.752 122.290 120.570 -0.054 0.000 2.394 250 I HA -0.245 3.964 4.170 0.066 0.000 0.251 250 I C 1.979 178.099 176.117 0.005 0.000 1.136 250 I CA 1.468 62.746 61.300 -0.036 0.000 1.425 250 I CB -0.375 37.588 38.000 -0.062 0.000 1.079 250 I HN 0.340 nan 8.210 nan 0.000 0.425 251 E N 0.793 120.992 120.200 -0.001 0.000 2.085 251 E HA -0.177 4.213 4.350 0.066 0.000 0.194 251 E C 1.906 178.519 176.600 0.021 0.000 0.994 251 E CA 1.332 57.736 56.400 0.006 0.000 0.801 251 E CB -0.024 29.676 29.700 0.001 0.000 0.743 251 E HN 0.469 nan 8.360 nan 0.000 0.453 252 L N -1.495 119.753 121.223 0.040 0.000 2.781 252 L HA 0.196 4.575 4.340 0.066 0.000 0.245 252 L C 1.505 178.414 176.870 0.066 0.000 1.118 252 L CA -0.274 54.590 54.840 0.040 0.000 0.918 252 L CB 0.062 42.138 42.059 0.028 0.000 1.246 252 L HN 0.070 nan 8.230 nan 0.000 0.526 253 F N 1.894 121.806 119.950 -0.063 0.000 2.126 253 F HA -0.242 4.323 4.527 0.063 0.000 0.299 253 F C 2.622 178.384 175.800 -0.063 0.000 1.096 253 F CA 1.716 59.673 58.000 -0.071 0.000 1.255 253 F CB 0.056 39.008 39.000 -0.079 0.000 0.997 253 F HN 0.062 nan 8.300 nan 0.000 0.479 254 Q N 0.736 120.521 119.800 -0.024 0.000 2.084 254 Q HA -0.208 4.171 4.340 0.066 0.000 0.202 254 Q C 2.135 178.029 176.000 -0.177 0.000 0.978 254 Q CA 1.877 57.597 55.803 -0.138 0.000 0.844 254 Q CB -0.615 28.106 28.738 -0.029 0.000 0.898 254 Q HN 0.457 nan 8.270 nan 0.000 0.426 255 K N 0.460 120.793 120.400 -0.112 0.000 2.057 255 K HA -0.064 4.295 4.320 0.066 0.000 0.207 255 K C 2.297 178.815 176.600 -0.135 0.000 1.049 255 K CA 0.914 57.143 56.287 -0.097 0.000 0.931 255 K CB -0.240 32.228 32.500 -0.054 0.000 0.714 255 K HN 0.090 nan 8.250 nan 0.000 0.440 256 L N 1.435 122.554 121.223 -0.174 0.000 2.083 256 L HA -0.212 4.167 4.340 0.066 0.000 0.209 256 L C 2.430 179.145 176.870 -0.258 0.000 1.083 256 L CA 1.445 56.171 54.840 -0.190 0.000 0.752 256 L CB -0.535 41.411 42.059 -0.188 0.000 0.899 256 L HN 0.233 nan 8.230 nan 0.000 0.433 257 K N -0.482 119.674 120.400 -0.407 0.000 2.283 257 K HA -0.121 4.239 4.320 0.066 0.000 0.202 257 K C 1.838 178.315 176.600 -0.206 0.000 1.048 257 K CA 1.000 57.075 56.287 -0.354 0.000 0.948 257 K CB 0.038 32.248 32.500 -0.483 0.000 0.742 257 K HN 0.046 nan 8.250 nan 0.000 0.458 258 K N 0.994 121.292 120.400 -0.170 0.000 2.323 258 K HA 0.057 4.417 4.320 0.066 0.000 0.197 258 K C 1.580 178.129 176.600 -0.084 0.000 1.043 258 K CA 0.932 57.154 56.287 -0.109 0.000 0.997 258 K CB 0.325 32.771 32.500 -0.090 0.000 0.807 258 K HN 0.410 nan 8.250 nan 0.000 0.497 259 E N 0.573 120.721 120.200 -0.087 0.000 2.102 259 E HA 0.055 4.445 4.350 0.066 0.000 0.190 259 E C 0.778 177.347 176.600 -0.051 0.000 0.971 259 E CA 0.648 57.013 56.400 -0.058 0.000 0.821 259 E CB 0.305 29.977 29.700 -0.047 0.000 0.777 259 E HN 0.267 nan 8.360 nan 0.000 0.460 260 I N -2.383 118.146 120.570 -0.067 0.000 2.948 260 I HA 0.267 4.477 4.170 0.066 0.000 0.308 260 I C -2.312 173.759 176.117 -0.075 0.000 1.478 260 I CA -1.722 59.547 61.300 -0.052 0.000 0.843 260 I CB 1.124 39.111 38.000 -0.023 0.000 2.100 260 I HN -0.224 nan 8.210 nan 0.000 0.625 261 P HA -0.211 nan 4.420 nan 0.000 0.216 261 P C 0.854 178.111 177.300 -0.072 0.000 1.154 261 P CA 1.688 64.735 63.100 -0.088 0.000 0.865 261 P CB 0.031 31.688 31.700 -0.071 0.000 0.789 262 N N -0.298 118.369 118.700 -0.055 0.000 2.520 262 N HA -0.093 4.686 4.740 0.066 0.000 0.185 262 N C 1.548 177.026 175.510 -0.053 0.000 1.068 262 N CA 0.824 53.847 53.050 -0.046 0.000 0.911 262 N CB -0.314 38.151 38.487 -0.036 0.000 0.961 262 N HN 0.448 nan 8.380 nan 0.000 0.446 263 E N -0.374 119.789 120.200 -0.061 0.000 2.431 263 E HA 0.107 4.497 4.350 0.066 0.000 0.200 263 E C -0.228 176.316 176.600 -0.094 0.000 0.995 263 E CA -0.025 56.334 56.400 -0.067 0.000 0.915 263 E CB 0.803 30.489 29.700 -0.023 0.000 0.930 263 E HN -0.040 nan 8.360 nan 0.000 0.496 264 V N 3.929 123.788 119.914 -0.093 0.000 2.387 264 V HA 0.098 4.257 4.120 0.066 0.000 0.260 264 V C 0.113 176.186 176.094 -0.036 0.000 1.054 264 V CA -0.107 62.144 62.300 -0.083 0.000 0.967 264 V CB 0.172 31.921 31.823 -0.125 0.000 1.036 264 V HN 0.116 nan 8.190 nan 0.000 0.481 265 R N 4.162 124.651 120.500 -0.017 0.000 2.265 265 R HA 0.614 4.993 4.340 0.066 0.000 0.319 265 R C -0.914 175.401 176.300 0.024 0.000 1.006 265 R CA -0.544 55.565 56.100 0.015 0.000 0.880 265 R CB 1.673 32.021 30.300 0.080 0.000 1.077 265 R HN 0.424 nan 8.270 nan 0.000 0.454 266 V N 4.132 124.057 119.914 0.018 0.000 2.447 266 V HA 0.339 4.499 4.120 0.066 0.000 0.292 266 V C -0.440 175.653 176.094 -0.002 0.000 1.021 266 V CA -0.668 61.647 62.300 0.025 0.000 0.850 266 V CB 1.864 33.725 31.823 0.064 0.000 1.005 266 V HN 0.682 nan 8.190 nan 0.000 0.426 267 D N 4.474 124.864 120.400 -0.016 0.000 2.559 267 D HA 0.482 5.161 4.640 0.066 0.000 0.250 267 D C -2.855 173.453 176.300 0.015 0.000 1.135 267 D CA -1.479 52.505 54.000 -0.027 0.000 0.955 267 D CB 2.859 43.614 40.800 -0.074 0.000 1.442 267 D HN 0.190 nan 8.370 nan 0.000 0.471 268 P HA 0.080 nan 4.420 nan 0.000 0.269 268 P C -1.016 176.428 177.300 0.239 0.000 1.209 268 P CA 0.247 63.396 63.100 0.082 0.000 0.776 268 P CB 0.277 31.994 31.700 0.029 0.000 0.876 269 Y N 1.966 122.385 120.300 0.198 0.000 2.401 269 Y HA 0.320 4.911 4.550 0.068 0.000 0.330 269 Y C -0.901 175.160 175.900 0.268 0.000 1.071 269 Y CA -1.158 57.051 58.100 0.181 0.000 1.049 269 Y CB 1.255 39.798 38.460 0.139 0.000 1.239 269 Y HN 0.156 nan 8.280 nan 0.000 0.437 270 L N 6.125 127.445 121.223 0.161 0.000 2.480 270 L HA 0.314 4.693 4.340 0.066 0.000 0.243 270 L C -0.849 175.939 176.870 -0.137 0.000 1.315 270 L CA 0.215 55.009 54.840 -0.075 0.000 1.231 270 L CB -0.666 41.347 42.059 -0.077 0.000 1.444 270 L HN 0.550 nan 8.230 nan 0.000 0.409 271 c N -0.623 117.885 118.600 -0.153 0.000 2.898 271 c HA 0.680 5.290 4.570 0.066 0.000 0.304 271 c C 0.317 174.587 174.090 0.299 0.000 1.237 271 c CA -0.669 55.579 56.329 -0.136 0.000 1.529 271 c CB 2.226 44.179 42.510 -0.928 0.000 2.021 271 c HN 0.432 nan 8.230 nan 0.000 0.474 272 T N 1.207 116.025 114.554 0.441 0.000 2.848 272 T HA 0.425 4.814 4.350 0.066 0.000 0.285 272 T C -1.351 173.711 174.700 0.603 0.000 0.995 272 T CA -0.175 62.225 62.100 0.500 0.000 0.970 272 T CB 0.831 69.900 68.868 0.335 0.000 0.976 272 T HN 0.541 nan 8.240 nan 0.000 0.441 273 Y N 4.848 125.220 120.300 0.121 0.000 2.326 273 Y HA 0.562 5.150 4.550 0.064 0.000 0.337 273 Y C -0.843 174.973 175.900 -0.139 0.000 1.023 273 Y CA -0.827 57.134 58.100 -0.231 0.000 1.143 273 Y CB 0.423 38.063 38.460 -1.366 0.000 1.183 273 Y HN 0.697 nan 8.280 nan 0.000 0.485 274 Y N 2.454 122.617 120.300 -0.228 0.000 2.670 274 Y HA 0.575 5.164 4.550 0.065 0.000 0.334 274 Y C -2.360 173.303 175.900 -0.394 0.000 1.185 274 Y CA -2.432 55.570 58.100 -0.164 0.000 1.053 274 Y CB 0.557 39.011 38.460 -0.010 0.000 1.298 274 Y HN 0.399 nan 8.280 nan 0.000 0.459 275 Y N 1.250 121.668 120.300 0.196 0.000 2.367 275 Y HA 0.312 4.902 4.550 0.067 0.000 0.342 275 Y C 0.323 176.312 175.900 0.148 0.000 0.979 275 Y CA -0.711 57.462 58.100 0.122 0.000 1.161 275 Y CB 1.313 39.933 38.460 0.267 0.000 1.155 275 Y HN 0.681 nan 8.280 nan 0.000 0.503 276 E N 4.583 124.840 120.200 0.095 0.000 2.223 276 E HA 0.293 4.683 4.350 0.066 0.000 0.282 276 E C -0.958 175.763 176.600 0.203 0.000 1.046 276 E CA -0.229 56.260 56.400 0.148 0.000 0.857 276 E CB 0.495 30.193 29.700 -0.003 0.000 1.055 276 E HN 0.612 nan 8.360 nan 0.000 0.409 277 I N 4.169 124.794 120.570 0.093 0.000 2.385 277 I HA 0.090 4.300 4.170 0.066 0.000 0.294 277 I C 0.374 176.395 176.117 -0.160 0.000 0.988 277 I CA -0.806 60.437 61.300 -0.095 0.000 1.265 277 I CB 1.188 39.114 38.000 -0.123 0.000 1.388 277 I HN 0.497 nan 8.210 nan 0.000 0.480 278 N N 5.696 124.089 118.700 -0.512 0.000 2.421 278 N HA 0.052 4.831 4.740 0.066 0.000 0.260 278 N C 0.523 175.880 175.510 -0.257 0.000 1.173 278 N CA 0.381 53.062 53.050 -0.615 0.000 0.960 278 N CB 0.064 37.801 38.487 -1.250 0.000 1.273 278 N HN 0.507 nan 8.380 nan 0.000 0.497 279 N N 2.061 120.714 118.700 -0.078 0.000 2.520 279 N HA -0.097 4.682 4.740 0.066 0.000 0.185 279 N C 0.270 175.774 175.510 -0.009 0.000 1.068 279 N CA 0.736 53.789 53.050 0.005 0.000 0.911 279 N CB 0.327 38.866 38.487 0.087 0.000 0.961 279 N HN 0.693 nan 8.380 nan 0.000 0.446 280 Q N 0.158 119.921 119.800 -0.062 0.000 2.319 280 Q HA 0.131 4.511 4.340 0.066 0.000 0.202 280 Q C 0.079 176.030 176.000 -0.083 0.000 0.896 280 Q CA 0.218 55.980 55.803 -0.069 0.000 0.942 280 Q CB 0.655 29.337 28.738 -0.093 0.000 1.083 280 Q HN 0.087 nan 8.270 nan 0.000 0.510 281 K N 1.122 121.480 120.400 -0.070 0.000 2.358 281 K HA 0.484 4.844 4.320 0.066 0.000 0.260 281 K C -1.018 175.610 176.600 0.047 0.000 0.956 281 K CA -0.390 55.882 56.287 -0.025 0.000 0.834 281 K CB 1.333 33.797 32.500 -0.060 0.000 1.102 281 K HN -0.012 nan 8.250 nan 0.000 0.431 282 A N 4.944 127.743 122.820 -0.035 0.000 2.511 282 A HA 0.194 4.554 4.320 0.066 0.000 0.242 282 A C -1.707 175.746 177.584 -0.219 0.000 1.069 282 A CA -0.846 51.121 52.037 -0.116 0.000 0.763 282 A CB -0.056 18.895 19.000 -0.082 0.000 1.001 282 A HN 0.676 nan 8.150 nan 0.000 0.498 283 P HA 0.152 nan 4.420 nan 0.000 0.258 283 P C 0.047 177.005 177.300 -0.571 0.000 1.416 283 P CA 0.199 63.032 63.100 -0.445 0.000 0.927 283 P CB -0.060 31.430 31.700 -0.349 0.000 1.444 284 F N 1.517 121.375 119.950 -0.154 0.000 2.802 284 F HA 0.005 4.572 4.527 0.066 0.000 0.300 284 F C 1.818 177.539 175.800 -0.132 0.000 1.168 284 F CA 0.369 58.254 58.000 -0.192 0.000 1.433 284 F CB -0.966 37.881 39.000 -0.256 0.000 1.115 284 F HN 0.050 nan 8.300 nan 0.000 0.582 285 N N -0.764 117.929 118.700 -0.012 0.000 2.461 285 N HA -0.089 4.690 4.740 0.066 0.000 0.188 285 N C -0.282 175.212 175.510 -0.028 0.000 1.134 285 N CA 0.319 53.360 53.050 -0.015 0.000 0.878 285 N CB -0.397 38.072 38.487 -0.029 0.000 0.972 285 N HN 0.119 nan 8.380 nan 0.000 0.456 286 D N 0.537 120.908 120.400 -0.049 0.000 2.329 286 D HA 0.052 4.732 4.640 0.066 0.000 0.232 286 D C 0.855 177.138 176.300 -0.028 0.000 1.088 286 D CA -0.527 53.450 54.000 -0.040 0.000 0.835 286 D CB 2.188 42.958 40.800 -0.050 0.000 1.078 286 D HN -0.167 nan 8.370 nan 0.000 0.495 287 V N 5.734 125.641 119.914 -0.011 0.000 2.568 287 V HA -0.243 3.917 4.120 0.066 0.000 0.253 287 V C 2.115 178.197 176.094 -0.021 0.000 1.072 287 V CA 1.840 64.135 62.300 -0.007 0.000 1.084 287 V CB -0.202 31.627 31.823 0.010 0.000 0.676 287 V HN 0.521 nan 8.190 nan 0.000 0.469 288 R N -0.824 119.666 120.500 -0.017 0.000 2.075 288 R HA -0.098 4.282 4.340 0.066 0.000 0.232 288 R C 2.154 178.429 176.300 -0.042 0.000 1.126 288 R CA 1.582 57.672 56.100 -0.016 0.000 0.963 288 R CB -0.582 29.720 30.300 0.003 0.000 0.858 288 R HN 0.487 nan 8.270 nan 0.000 0.435 289 V N 1.315 121.193 119.914 -0.060 0.000 2.295 289 V HA -0.244 3.915 4.120 0.066 0.000 0.246 289 V C 2.324 178.334 176.094 -0.140 0.000 1.049 289 V CA 1.774 63.995 62.300 -0.131 0.000 1.024 289 V CB -0.508 31.195 31.823 -0.200 0.000 0.648 289 V HN 0.308 nan 8.190 nan 0.000 0.447 290 R N -0.049 120.399 120.500 -0.087 0.000 2.073 290 R HA -0.144 4.235 4.340 0.066 0.000 0.234 290 R C 2.359 178.601 176.300 -0.097 0.000 1.134 290 R CA 1.948 58.002 56.100 -0.076 0.000 0.952 290 R CB -0.987 29.291 30.300 -0.037 0.000 0.850 290 R HN 0.493 nan 8.270 nan 0.000 0.433 291 T N 1.201 115.700 114.554 -0.092 0.000 2.788 291 T HA -0.134 4.256 4.350 0.066 0.000 0.268 291 T C 2.015 176.640 174.700 -0.125 0.000 1.044 291 T CA 1.415 63.442 62.100 -0.122 0.000 1.139 291 T CB -0.237 68.578 68.868 -0.088 0.000 0.867 291 T HN 0.402 nan 8.240 nan 0.000 0.454 292 A N 1.321 124.080 122.820 -0.101 0.000 1.877 292 A HA 0.004 4.364 4.320 0.066 0.000 0.216 292 A C 2.320 179.839 177.584 -0.110 0.000 1.186 292 A CA 1.206 53.189 52.037 -0.090 0.000 0.620 292 A CB -0.884 18.054 19.000 -0.104 0.000 0.822 292 A HN 0.466 nan 8.150 nan 0.000 0.443 293 L N -0.632 120.471 121.223 -0.200 0.000 2.046 293 L HA -0.226 4.153 4.340 0.066 0.000 0.208 293 L C 2.680 179.632 176.870 0.135 0.000 1.077 293 L CA 2.029 56.712 54.840 -0.262 0.000 0.747 293 L CB -0.445 41.356 42.059 -0.431 0.000 0.896 293 L HN 0.502 nan 8.230 nan 0.000 0.432 294 K N 0.655 121.068 120.400 0.021 0.000 2.026 294 K HA -0.188 4.171 4.320 0.066 0.000 0.208 294 K C 2.124 178.674 176.600 -0.084 0.000 1.048 294 K CA 1.430 57.711 56.287 -0.011 0.000 0.929 294 K CB -0.090 32.290 32.500 -0.201 0.000 0.713 294 K HN 0.234 nan 8.250 nan 0.000 0.439 295 L N 0.208 121.333 121.223 -0.164 0.000 2.156 295 L HA -0.071 4.309 4.340 0.066 0.000 0.208 295 L C 2.520 179.456 176.870 0.109 0.000 1.095 295 L CA 0.971 55.743 54.840 -0.112 0.000 0.770 295 L CB -0.405 41.606 42.059 -0.080 0.000 0.914 295 L HN 0.273 nan 8.230 nan 0.000 0.439 296 A N -0.187 122.745 122.820 0.187 0.000 2.119 296 A HA -0.007 4.352 4.320 0.066 0.000 0.216 296 A C 1.212 178.991 177.584 0.325 0.000 1.152 296 A CA 0.102 52.301 52.037 0.272 0.000 0.708 296 A CB -0.345 18.828 19.000 0.287 0.000 0.805 296 A HN 0.296 nan 8.150 nan 0.000 0.460 297 L N 0.886 122.327 121.223 0.363 0.000 2.410 297 L HA 0.150 4.530 4.340 0.066 0.000 0.273 297 L C -0.597 176.349 176.870 0.127 0.000 1.144 297 L CA -0.354 54.566 54.840 0.133 0.000 0.863 297 L CB 0.524 42.669 42.059 0.143 0.000 1.140 297 L HN 0.119 nan 8.230 nan 0.000 0.463 298 D N 4.642 125.079 120.400 0.060 0.000 2.456 298 D HA 0.151 4.830 4.640 0.066 0.000 0.219 298 D C 1.010 177.351 176.300 0.069 0.000 1.126 298 D CA -0.218 53.830 54.000 0.080 0.000 0.890 298 D CB 0.882 41.712 40.800 0.051 0.000 1.025 298 D HN 0.544 nan 8.370 nan 0.000 0.511 299 R N 2.268 122.843 120.500 0.125 0.000 2.115 299 R HA -0.099 4.281 4.340 0.066 0.000 0.230 299 R C 1.448 177.792 176.300 0.073 0.000 1.111 299 R CA 1.234 57.410 56.100 0.127 0.000 0.976 299 R CB 0.057 30.492 30.300 0.226 0.000 0.870 299 R HN 0.413 nan 8.270 nan 0.000 0.445 300 D N 0.685 121.115 120.400 0.050 0.000 2.117 300 D HA -0.117 4.562 4.640 0.066 0.000 0.197 300 D C 1.691 177.992 176.300 0.002 0.000 0.987 300 D CA 1.055 55.066 54.000 0.018 0.000 0.829 300 D CB 0.099 40.901 40.800 0.003 0.000 0.961 300 D HN 0.137 nan 8.370 nan 0.000 0.460 301 I N -0.140 120.431 120.570 0.003 0.000 2.179 301 I HA -0.213 3.996 4.170 0.066 0.000 0.242 301 I C 2.105 178.203 176.117 -0.031 0.000 1.088 301 I CA 0.648 61.940 61.300 -0.014 0.000 1.357 301 I CB -0.210 37.781 38.000 -0.015 0.000 1.051 301 I HN 0.118 nan 8.210 nan 0.000 0.409 302 I N -0.018 120.536 120.570 -0.027 0.000 2.142 302 I HA -0.236 3.973 4.170 0.066 0.000 0.240 302 I C 2.397 178.468 176.117 -0.077 0.000 1.078 302 I CA 1.371 62.644 61.300 -0.045 0.000 1.343 302 I CB -0.333 37.656 38.000 -0.018 0.000 1.046 302 I HN -0.051 nan 8.210 nan 0.000 0.405 303 V N 0.669 120.547 119.914 -0.060 0.000 2.323 303 V HA -0.225 3.934 4.120 0.066 0.000 0.244 303 V C 1.621 177.640 176.094 -0.125 0.000 1.041 303 V CA 2.386 64.605 62.300 -0.135 0.000 1.025 303 V CB -0.924 30.855 31.823 -0.073 0.000 0.656 303 V HN 0.490 nan 8.190 nan 0.000 0.451 304 N N -0.930 117.731 118.700 -0.067 0.000 2.388 304 N HA 0.047 4.827 4.740 0.066 0.000 0.176 304 N C 1.639 177.122 175.510 -0.045 0.000 1.062 304 N CA 0.213 53.232 53.050 -0.052 0.000 0.895 304 N CB 0.216 38.686 38.487 -0.028 0.000 1.018 304 N HN 0.413 nan 8.380 nan 0.000 0.456 305 K N 0.388 120.761 120.400 -0.045 0.000 2.157 305 K HA 0.108 4.467 4.320 0.066 0.000 0.207 305 K C 2.005 178.576 176.600 -0.048 0.000 1.030 305 K CA 0.598 56.862 56.287 -0.038 0.000 0.965 305 K CB -0.234 32.249 32.500 -0.028 0.000 0.877 305 K HN -0.012 nan 8.250 nan 0.000 0.460 306 V N 1.322 121.200 119.914 -0.060 0.000 2.488 306 V HA -0.101 4.058 4.120 0.066 0.000 0.246 306 V C 1.951 177.990 176.094 -0.092 0.000 1.046 306 V CA 1.719 63.978 62.300 -0.068 0.000 1.053 306 V CB 0.026 31.808 31.823 -0.069 0.000 0.679 306 V HN 0.229 nan 8.190 nan 0.000 0.458 307 K N 0.166 120.487 120.400 -0.131 0.000 2.161 307 K HA 0.072 4.431 4.320 0.066 0.000 0.205 307 K C 1.031 177.534 176.600 -0.162 0.000 1.035 307 K CA 0.641 56.816 56.287 -0.186 0.000 0.970 307 K CB -0.071 32.250 32.500 -0.299 0.000 0.866 307 K HN 0.566 nan 8.250 nan 0.000 0.461 308 N N 1.425 120.035 118.700 -0.150 0.000 2.669 308 N HA -0.209 4.570 4.740 0.066 0.000 0.266 308 N C -0.644 174.840 175.510 -0.043 0.000 1.024 308 N CA 0.444 53.443 53.050 -0.084 0.000 0.766 308 N CB -0.420 38.051 38.487 -0.025 0.000 0.898 308 N HN 0.474 nan 8.380 nan 0.000 0.548 309 Q N -0.557 119.145 119.800 -0.165 0.000 2.149 309 Q HA 0.226 4.606 4.340 0.066 0.000 0.221 309 Q C 1.261 177.201 176.000 -0.100 0.000 0.807 309 Q CA 0.455 56.136 55.803 -0.204 0.000 1.000 309 Q CB 0.907 29.230 28.738 -0.692 0.000 1.157 309 Q HN 0.625 nan 8.270 nan 0.000 0.487 310 G N 1.043 109.789 108.800 -0.089 0.000 2.163 310 G HA2 -0.168 3.832 3.960 0.066 0.000 0.213 310 G HA3 -0.168 3.832 3.960 0.066 0.000 0.213 310 G C -0.197 174.653 174.900 -0.083 0.000 0.991 310 G CA -0.257 44.812 45.100 -0.051 0.000 0.653 310 G HN 0.276 nan 8.290 nan 0.000 0.518 311 D N -0.037 120.243 120.400 -0.200 0.000 2.361 311 D HA 0.435 5.115 4.640 0.066 0.000 0.239 311 D C 0.216 176.478 176.300 -0.064 0.000 1.200 311 D CA 0.266 54.145 54.000 -0.203 0.000 0.915 311 D CB 1.194 41.568 40.800 -0.710 0.000 1.170 311 D HN 0.079 nan 8.370 nan 0.000 0.444 312 L N 1.732 123.009 121.223 0.089 0.000 2.341 312 L HA 0.317 4.696 4.340 0.066 0.000 0.278 312 L C -2.275 174.698 176.870 0.171 0.000 1.005 312 L CA -2.013 52.933 54.840 0.175 0.000 0.818 312 L CB 1.492 43.735 42.059 0.307 0.000 1.259 312 L HN 0.071 nan 8.230 nan 0.000 0.418 313 P HA 0.179 nan 4.420 nan 0.000 0.265 313 P C -1.104 176.241 177.300 0.075 0.000 1.193 313 P CA -0.186 63.049 63.100 0.226 0.000 0.765 313 P CB 0.640 32.568 31.700 0.380 0.000 0.823 314 A N 3.258 125.947 122.820 -0.219 0.000 2.337 314 A HA 0.588 4.948 4.320 0.066 0.000 0.329 314 A C -0.416 176.972 177.584 -0.328 0.000 1.146 314 A CA -0.468 51.102 52.037 -0.777 0.000 0.800 314 A CB 0.496 18.800 19.000 -1.160 0.000 1.220 314 A HN 0.670 nan 8.150 nan 0.000 0.472 315 Y N 0.100 120.197 120.300 -0.338 0.000 2.672 315 Y HA 0.485 5.075 4.550 0.066 0.000 0.252 315 Y C 0.232 176.104 175.900 -0.047 0.000 1.132 315 Y CA -0.212 57.699 58.100 -0.316 0.000 1.228 315 Y CB -0.433 37.375 38.460 -1.085 0.000 1.310 315 Y HN 0.669 nan 8.280 nan 0.000 0.549 316 S N -1.845 113.727 115.700 -0.214 0.000 2.671 316 S HA 0.345 4.854 4.470 0.066 0.000 0.277 316 S C -0.345 174.258 174.600 0.005 0.000 1.165 316 S CA -0.546 57.624 58.200 -0.051 0.000 0.822 316 S CB 1.385 64.489 63.200 -0.160 0.000 1.150 316 S HN 0.099 nan 8.310 nan 0.000 0.479 317 Y N 1.943 122.144 120.300 -0.164 0.000 2.205 317 Y HA 0.286 4.877 4.550 0.068 0.000 0.292 317 Y C 1.178 176.882 175.900 -0.327 0.000 1.119 317 Y CA 1.201 59.174 58.100 -0.211 0.000 1.117 317 Y CB -0.868 37.464 38.460 -0.214 0.000 1.037 317 Y HN 0.721 nan 8.280 nan 0.000 0.510 318 T N 5.190 119.433 114.554 -0.517 0.000 2.867 318 T HA 0.125 4.514 4.350 0.066 0.000 0.297 318 T C -2.582 171.575 174.700 -0.906 0.000 0.989 318 T CA -0.832 60.647 62.100 -1.035 0.000 1.159 318 T CB 0.682 69.192 68.868 -0.596 0.000 0.928 318 T HN 0.084 nan 8.240 nan 0.000 0.538 319 P HA 0.131 nan 4.420 nan 0.000 0.268 319 P C -1.760 174.921 177.300 -1.032 0.000 1.204 319 P CA -1.461 60.918 63.100 -1.202 0.000 0.768 319 P CB 0.241 31.152 31.700 -1.315 0.000 0.842 320 P HA -0.144 nan 4.420 nan 0.000 0.225 320 P C 0.490 177.656 177.300 -0.223 0.000 1.148 320 P CA 1.516 64.365 63.100 -0.420 0.000 0.779 320 P CB -0.429 31.123 31.700 -0.246 0.000 0.780 321 Y N -2.780 117.337 120.300 -0.305 0.000 2.493 321 Y HA 0.400 4.987 4.550 0.062 0.000 0.275 321 Y C 0.485 176.289 175.900 -0.159 0.000 1.183 321 Y CA -1.113 56.878 58.100 -0.182 0.000 1.258 321 Y CB -1.733 36.641 38.460 -0.143 0.000 1.108 321 Y HN -0.332 nan 8.280 nan 0.000 0.521 322 T N 2.339 116.641 114.554 -0.420 0.000 2.940 322 T HA -0.094 4.296 4.350 0.066 0.000 0.309 322 T C -0.108 174.503 174.700 -0.149 0.000 1.056 322 T CA -0.081 61.832 62.100 -0.312 0.000 1.137 322 T CB 0.281 68.895 68.868 -0.423 0.000 0.976 322 T HN 0.285 nan 8.240 nan 0.000 0.547 323 D N 1.241 121.591 120.400 -0.084 0.000 2.451 323 D HA 0.180 4.859 4.640 0.066 0.000 0.254 323 D C 1.292 177.567 176.300 -0.042 0.000 1.204 323 D CA 1.450 55.434 54.000 -0.028 0.000 0.896 323 D CB -0.165 40.640 40.800 0.009 0.000 1.136 323 D HN 0.865 nan 8.370 nan 0.000 0.499 324 G N 2.461 111.257 108.800 -0.006 0.000 2.179 324 G HA2 -0.117 3.883 3.960 0.066 0.000 0.220 324 G HA3 -0.117 3.883 3.960 0.066 0.000 0.220 324 G C 0.329 175.256 174.900 0.045 0.000 0.990 324 G CA 0.194 45.316 45.100 0.037 0.000 0.646 324 G HN 0.898 nan 8.290 nan 0.000 0.517 325 A N 0.230 123.027 122.820 -0.039 0.000 2.328 325 A HA 0.755 5.114 4.320 0.066 0.000 0.284 325 A C 0.378 177.953 177.584 -0.015 0.000 1.160 325 A CA 0.115 52.121 52.037 -0.051 0.000 0.818 325 A CB 0.558 19.452 19.000 -0.176 0.000 1.087 325 A HN 0.323 nan 8.150 nan 0.000 0.504 326 K N 3.314 123.722 120.400 0.013 0.000 2.992 326 K HA 0.318 4.678 4.320 0.066 0.000 0.178 326 K C -1.201 175.411 176.600 0.021 0.000 1.122 326 K CA -0.015 56.281 56.287 0.015 0.000 0.926 326 K CB 0.782 33.294 32.500 0.019 0.000 1.121 326 K HN 0.698 nan 8.250 nan 0.000 0.610 327 L N 1.310 122.547 121.223 0.022 0.000 2.375 327 L HA 0.414 4.793 4.340 0.066 0.000 0.271 327 L C 0.256 177.149 176.870 0.037 0.000 1.107 327 L CA -1.153 53.717 54.840 0.049 0.000 0.806 327 L CB 1.233 43.341 42.059 0.080 0.000 1.146 327 L HN -0.007 nan 8.230 nan 0.000 0.447 328 V N 1.738 121.664 119.914 0.019 0.000 2.364 328 V HA 0.107 4.266 4.120 0.066 0.000 0.272 328 V C 0.370 176.373 176.094 -0.151 0.000 1.036 328 V CA -0.538 61.732 62.300 -0.049 0.000 0.880 328 V CB 1.168 32.973 31.823 -0.030 0.000 0.991 328 V HN 0.734 nan 8.190 nan 0.000 0.460 329 E N 8.097 128.094 120.200 -0.337 0.000 2.299 329 E HA 0.185 4.575 4.350 0.066 0.000 0.272 329 E C -2.146 174.160 176.600 -0.490 0.000 1.043 329 E CA -1.454 54.492 56.400 -0.756 0.000 0.895 329 E CB 0.972 30.208 29.700 -0.774 0.000 1.011 329 E HN 0.472 nan 8.360 nan 0.000 0.432 330 P HA 0.019 nan 4.420 nan 0.000 0.272 330 P C 0.193 177.207 177.300 -0.477 0.000 1.223 330 P CA -0.161 62.688 63.100 -0.418 0.000 0.784 330 P CB 0.949 32.387 31.700 -0.437 0.000 0.923 331 E N 1.606 121.631 120.200 -0.292 0.000 2.118 331 E HA -0.150 4.240 4.350 0.066 0.000 0.195 331 E C 1.901 178.097 176.600 -0.674 0.000 0.992 331 E CA 1.366 57.610 56.400 -0.260 0.000 0.804 331 E CB -0.536 29.170 29.700 0.010 0.000 0.741 331 E HN 0.715 nan 8.360 nan 0.000 0.458 332 W N 0.094 120.818 121.300 -0.959 0.000 2.331 332 W HA -0.197 4.503 4.660 0.066 0.000 0.291 332 W C 1.733 177.902 176.519 -0.583 0.000 1.214 332 W CA 0.435 56.905 57.345 -1.459 0.000 1.228 332 W CB -1.207 27.660 29.460 -0.988 0.000 1.135 332 W HN -0.037 nan 8.180 nan 0.000 0.537 333 F N 2.887 122.230 119.950 -1.011 0.000 2.234 333 F HA -0.026 4.540 4.527 0.066 0.000 0.299 333 F C 2.215 177.845 175.800 -0.283 0.000 1.087 333 F CA 1.798 59.361 58.000 -0.730 0.000 1.340 333 F CB -0.262 38.146 39.000 -0.987 0.000 1.031 333 F HN -0.233 nan 8.300 nan 0.000 0.500 334 K N -0.838 119.418 120.400 -0.240 0.000 2.418 334 K HA -0.074 4.285 4.320 0.066 0.000 0.195 334 K C 0.335 176.990 176.600 0.092 0.000 1.035 334 K CA 0.027 56.249 56.287 -0.108 0.000 1.003 334 K CB -0.180 32.303 32.500 -0.029 0.000 0.793 334 K HN 0.087 nan 8.250 nan 0.000 0.494 335 W N 2.266 123.574 121.300 0.013 0.000 1.900 335 W HA 0.027 4.727 4.660 0.067 0.000 0.357 335 W C 1.205 177.733 176.519 0.015 0.000 1.390 335 W CA -1.194 56.177 57.345 0.045 0.000 1.428 335 W CB -0.517 29.011 29.460 0.112 0.000 1.295 335 W HN -0.071 nan 8.180 nan 0.000 0.666 336 S N -0.074 115.796 115.700 0.285 0.000 2.632 336 S HA 0.110 4.619 4.470 0.066 0.000 0.271 336 S C 0.731 175.447 174.600 0.192 0.000 1.260 336 S CA -0.458 57.835 58.200 0.154 0.000 1.010 336 S CB 1.643 64.895 63.200 0.087 0.000 0.965 336 S HN 0.383 nan 8.310 nan 0.000 0.534 337 Q N 0.565 120.447 119.800 0.136 0.000 2.124 337 Q HA -0.159 4.221 4.340 0.066 0.000 0.202 337 Q C 2.169 178.255 176.000 0.143 0.000 0.977 337 Q CA 1.885 57.778 55.803 0.150 0.000 0.850 337 Q CB -0.520 28.281 28.738 0.104 0.000 0.901 337 Q HN 0.868 nan 8.270 nan 0.000 0.429 338 Q N 0.183 120.043 119.800 0.100 0.000 2.061 338 Q HA -0.254 4.125 4.340 0.066 0.000 0.204 338 Q C 1.958 178.001 176.000 0.072 0.000 0.984 338 Q CA 2.075 57.921 55.803 0.072 0.000 0.846 338 Q CB -0.165 28.597 28.738 0.041 0.000 0.902 338 Q HN 0.422 nan 8.270 nan 0.000 0.421 339 K N -0.035 120.408 120.400 0.071 0.000 2.097 339 K HA -0.133 4.227 4.320 0.066 0.000 0.205 339 K C 2.122 178.810 176.600 0.148 0.000 1.050 339 K CA 0.962 57.253 56.287 0.006 0.000 0.938 339 K CB 0.009 32.428 32.500 -0.135 0.000 0.718 339 K HN 0.118 nan 8.250 nan 0.000 0.442 340 R N 0.335 121.044 120.500 0.347 0.000 2.075 340 R HA -0.059 4.321 4.340 0.066 0.000 0.232 340 R C 2.062 178.500 176.300 0.231 0.000 1.126 340 R CA 1.473 57.824 56.100 0.419 0.000 0.963 340 R CB -0.291 30.243 30.300 0.390 0.000 0.858 340 R HN 0.273 nan 8.270 nan 0.000 0.435 341 N N 0.703 119.504 118.700 0.168 0.000 2.069 341 N HA -0.159 4.620 4.740 0.066 0.000 0.191 341 N C 1.597 177.161 175.510 0.091 0.000 1.031 341 N CA 1.199 54.322 53.050 0.121 0.000 0.852 341 N CB -0.208 38.340 38.487 0.101 0.000 1.018 341 N HN 0.194 nan 8.380 nan 0.000 0.423 342 E N 0.794 121.036 120.200 0.070 0.000 2.077 342 E HA -0.182 4.208 4.350 0.066 0.000 0.193 342 E C 1.866 178.495 176.600 0.048 0.000 0.989 342 E CA 0.744 57.168 56.400 0.040 0.000 0.800 342 E CB -0.295 29.408 29.700 0.006 0.000 0.746 342 E HN 0.440 nan 8.360 nan 0.000 0.452 343 E N 1.258 121.504 120.200 0.076 0.000 2.085 343 E HA -0.156 4.234 4.350 0.066 0.000 0.194 343 E C 1.908 178.560 176.600 0.087 0.000 0.994 343 E CA 1.542 58.003 56.400 0.102 0.000 0.801 343 E CB -0.295 29.540 29.700 0.225 0.000 0.743 343 E HN 0.184 nan 8.360 nan 0.000 0.453 344 A N 0.989 123.861 122.820 0.086 0.000 1.865 344 A HA -0.272 4.088 4.320 0.066 0.000 0.217 344 A C 2.120 179.722 177.584 0.030 0.000 1.191 344 A CA 2.187 54.251 52.037 0.045 0.000 0.623 344 A CB -0.617 18.415 19.000 0.053 0.000 0.826 344 A HN 0.266 nan 8.150 nan 0.000 0.444 345 K N -0.412 120.011 120.400 0.040 0.000 2.063 345 K HA -0.212 4.147 4.320 0.066 0.000 0.208 345 K C 2.241 178.863 176.600 0.036 0.000 1.048 345 K CA 1.735 58.043 56.287 0.035 0.000 0.928 345 K CB -0.202 32.321 32.500 0.038 0.000 0.713 345 K HN 0.573 nan 8.250 nan 0.000 0.442 346 K N 1.434 121.855 120.400 0.035 0.000 2.032 346 K HA -0.149 4.210 4.320 0.066 0.000 0.209 346 K C 2.075 178.695 176.600 0.033 0.000 1.048 346 K CA 1.187 57.492 56.287 0.031 0.000 0.927 346 K CB -0.078 32.439 32.500 0.028 0.000 0.712 346 K HN 0.046 nan 8.250 nan 0.000 0.441 347 L N 0.885 122.128 121.223 0.034 0.000 2.093 347 L HA -0.158 4.221 4.340 0.066 0.000 0.208 347 L C 2.468 179.364 176.870 0.043 0.000 1.085 347 L CA 0.813 55.672 54.840 0.030 0.000 0.755 347 L CB -0.284 41.786 42.059 0.019 0.000 0.904 347 L HN 0.259 nan 8.230 nan 0.000 0.435 348 L N -0.600 120.652 121.223 0.048 0.000 2.056 348 L HA -0.173 4.206 4.340 0.066 0.000 0.207 348 L C 2.854 179.819 176.870 0.158 0.000 1.078 348 L CA 1.226 56.132 54.840 0.111 0.000 0.749 348 L CB -0.646 41.444 42.059 0.051 0.000 0.901 348 L HN 0.266 nan 8.230 nan 0.000 0.433 349 A N -0.123 122.749 122.820 0.088 0.000 1.908 349 A HA -0.242 4.118 4.320 0.066 0.000 0.218 349 A C 2.074 179.675 177.584 0.028 0.000 1.181 349 A CA 1.678 53.750 52.037 0.059 0.000 0.627 349 A CB -0.440 18.583 19.000 0.037 0.000 0.818 349 A HN 0.448 nan 8.150 nan 0.000 0.445 350 E N -0.493 119.723 120.200 0.027 0.000 2.153 350 E HA -0.079 4.310 4.350 0.066 0.000 0.194 350 E C 2.029 178.623 176.600 -0.010 0.000 0.988 350 E CA 0.844 57.248 56.400 0.006 0.000 0.811 350 E CB -0.214 29.493 29.700 0.011 0.000 0.746 350 E HN 0.628 nan 8.360 nan 0.000 0.466 351 A N -0.189 122.644 122.820 0.022 0.000 2.206 351 A HA 0.197 4.556 4.320 0.066 0.000 0.211 351 A C 1.691 179.160 177.584 -0.191 0.000 1.158 351 A CA 1.018 53.052 52.037 -0.004 0.000 0.761 351 A CB -0.011 19.075 19.000 0.144 0.000 0.801 351 A HN 0.359 nan 8.150 nan 0.000 0.473 352 G N -2.511 106.154 108.800 -0.225 0.000 2.205 352 G HA2 -0.141 3.859 3.960 0.066 0.000 0.180 352 G HA3 -0.141 3.859 3.960 0.066 0.000 0.180 352 G C -0.107 174.470 174.900 -0.537 0.000 1.004 352 G CA -0.243 44.612 45.100 -0.409 0.000 0.670 352 G HN 0.262 nan 8.290 nan 0.000 0.496 353 F N 2.362 122.284 119.950 -0.047 0.000 2.394 353 F HA 0.658 5.225 4.527 0.066 0.000 0.340 353 F C 1.087 176.872 175.800 -0.025 0.000 1.105 353 F CA 0.423 58.400 58.000 -0.039 0.000 1.124 353 F CB 1.767 40.740 39.000 -0.045 0.000 1.145 353 F HN 0.199 nan 8.300 nan 0.000 0.505 354 T N -1.259 113.378 114.554 0.139 0.000 2.864 354 T HA 0.663 5.053 4.350 0.066 0.000 0.289 354 T C 0.734 175.481 174.700 0.079 0.000 1.082 354 T CA -0.391 61.755 62.100 0.075 0.000 1.009 354 T CB 1.525 70.409 68.868 0.026 0.000 1.234 354 T HN 0.546 nan 8.240 nan 0.000 0.526 355 A N 0.158 123.008 122.820 0.050 0.000 1.933 355 A HA -0.023 4.337 4.320 0.066 0.000 0.218 355 A C 1.917 179.524 177.584 0.040 0.000 1.175 355 A CA 2.125 54.188 52.037 0.043 0.000 0.628 355 A CB -1.218 17.800 19.000 0.030 0.000 0.814 355 A HN 0.950 nan 8.150 nan 0.000 0.444 356 D N -0.310 120.109 120.400 0.033 0.000 2.097 356 D HA -0.064 4.616 4.640 0.066 0.000 0.197 356 D C 0.587 176.910 176.300 0.037 0.000 0.984 356 D CA 1.057 55.073 54.000 0.026 0.000 0.826 356 D CB -0.002 40.808 40.800 0.016 0.000 0.973 356 D HN 0.323 nan 8.370 nan 0.000 0.460 357 K N 1.302 121.733 120.400 0.051 0.000 2.533 357 K HA 0.280 4.639 4.320 0.066 0.000 0.207 357 K C -2.451 174.255 176.600 0.177 0.000 1.052 357 K CA -1.565 54.768 56.287 0.077 0.000 1.030 357 K CB 2.103 34.620 32.500 0.029 0.000 1.522 357 K HN 0.263 nan 8.250 nan 0.000 0.543 358 P HA 0.103 nan 4.420 nan 0.000 0.277 358 P C -0.545 176.847 177.300 0.152 0.000 1.271 358 P CA -0.807 62.387 63.100 0.156 0.000 0.795 358 P CB 0.795 32.535 31.700 0.065 0.000 1.101 359 L N 0.522 121.695 121.223 -0.084 0.000 2.265 359 L HA 0.456 4.835 4.340 0.066 0.000 0.288 359 L C -0.661 176.179 176.870 -0.049 0.000 1.058 359 L CA 0.612 55.263 54.840 -0.315 0.000 0.809 359 L CB 0.187 41.777 42.059 -0.782 0.000 1.179 359 L HN 0.283 nan 8.230 nan 0.000 0.429 360 T N 6.686 121.270 114.554 0.051 0.000 2.879 360 T HA 0.727 5.116 4.350 0.066 0.000 0.290 360 T C -0.941 173.876 174.700 0.194 0.000 0.993 360 T CA -0.161 61.962 62.100 0.038 0.000 0.975 360 T CB 0.841 69.720 68.868 0.019 0.000 0.981 360 T HN 0.503 nan 8.240 nan 0.000 0.439 361 F N -0.441 119.542 119.950 0.055 0.000 2.779 361 F HA 0.706 5.272 4.527 0.065 0.000 0.316 361 F C -1.431 174.432 175.800 0.104 0.000 1.164 361 F CA -1.353 56.722 58.000 0.125 0.000 0.924 361 F CB 0.804 39.982 39.000 0.296 0.000 1.348 361 F HN 0.226 nan 8.300 nan 0.000 0.467 362 D N 1.660 122.230 120.400 0.284 0.000 2.225 362 D HA 0.413 5.093 4.640 0.066 0.000 0.249 362 D C -1.069 175.389 176.300 0.262 0.000 1.052 362 D CA -0.053 54.052 54.000 0.175 0.000 0.909 362 D CB 2.551 43.460 40.800 0.182 0.000 1.186 362 D HN 0.687 nan 8.370 nan 0.000 0.431 363 L N 2.682 124.024 121.223 0.199 0.000 2.353 363 L HA 0.279 4.658 4.340 0.066 0.000 0.270 363 L C -1.296 175.761 176.870 0.312 0.000 1.003 363 L CA -0.865 54.145 54.840 0.283 0.000 0.862 363 L CB 1.027 43.222 42.059 0.227 0.000 1.221 363 L HN 0.161 nan 8.230 nan 0.000 0.430 364 L N 6.084 127.497 121.223 0.316 0.000 2.312 364 L HA 0.562 4.941 4.340 0.066 0.000 0.281 364 L C -0.997 176.098 176.870 0.375 0.000 1.070 364 L CA 0.084 55.086 54.840 0.269 0.000 0.805 364 L CB 1.052 43.238 42.059 0.211 0.000 1.174 364 L HN 0.523 nan 8.230 nan 0.000 0.434 365 Y N 2.435 122.806 120.300 0.118 0.000 2.571 365 Y HA 0.551 5.140 4.550 0.065 0.000 0.341 365 Y C -0.929 174.711 175.900 -0.434 0.000 1.076 365 Y CA -1.595 56.438 58.100 -0.112 0.000 1.029 365 Y CB 0.708 39.171 38.460 0.006 0.000 1.308 365 Y HN 0.718 nan 8.280 nan 0.000 0.461 366 N N 0.821 119.000 118.700 -0.869 0.000 2.514 366 N HA 0.095 4.875 4.740 0.066 0.000 0.277 366 N C -0.582 174.895 175.510 -0.055 0.000 1.126 366 N CA -0.256 52.422 53.050 -0.621 0.000 0.978 366 N CB 1.198 39.309 38.487 -0.628 0.000 1.106 366 N HN 0.802 nan 8.380 nan 0.000 0.461 367 T N 1.389 115.892 114.554 -0.086 0.000 2.718 367 T HA 0.042 4.431 4.350 0.066 0.000 0.265 367 T C 0.287 175.074 174.700 0.145 0.000 1.014 367 T CA 0.722 62.850 62.100 0.046 0.000 1.172 367 T CB -0.480 68.389 68.868 0.001 0.000 1.007 367 T HN 0.745 nan 8.240 nan 0.000 0.500 368 S N 2.024 117.855 115.700 0.218 0.000 2.606 368 S HA 0.151 4.661 4.470 0.066 0.000 0.290 368 S C 0.287 174.920 174.600 0.055 0.000 1.103 368 S CA -0.838 57.419 58.200 0.095 0.000 0.870 368 S CB 1.230 64.459 63.200 0.048 0.000 1.077 368 S HN 0.592 nan 8.310 nan 0.000 0.448 369 D N 1.489 121.878 120.400 -0.018 0.000 2.084 369 D HA -0.078 4.602 4.640 0.066 0.000 0.196 369 D C 1.916 178.166 176.300 -0.083 0.000 0.985 369 D CA 1.460 55.441 54.000 -0.031 0.000 0.826 369 D CB 0.022 40.800 40.800 -0.036 0.000 0.978 369 D HN 0.433 nan 8.370 nan 0.000 0.456 370 L N 1.482 122.614 121.223 -0.152 0.000 1.989 370 L HA -0.202 4.178 4.340 0.066 0.000 0.211 370 L C 2.241 179.022 176.870 -0.148 0.000 1.071 370 L CA 1.922 56.647 54.840 -0.191 0.000 0.749 370 L CB -0.889 41.001 42.059 -0.283 0.000 0.890 370 L HN 0.112 nan 8.230 nan 0.000 0.431 371 H N -0.375 118.705 119.070 0.015 0.000 2.423 371 H HA -0.126 4.469 4.556 0.065 0.000 0.297 371 H C 2.186 177.287 175.328 -0.380 0.000 1.075 371 H CA 1.494 57.523 56.048 -0.031 0.000 1.342 371 H CB -0.206 29.608 29.762 0.086 0.000 1.395 371 H HN 0.463 nan 8.280 nan 0.000 0.530 372 K N 1.547 121.748 120.400 -0.332 0.000 2.025 372 K HA -0.112 4.247 4.320 0.066 0.000 0.207 372 K C 2.044 178.484 176.600 -0.266 0.000 1.049 372 K CA 1.109 57.071 56.287 -0.541 0.000 0.933 372 K CB 0.178 32.594 32.500 -0.141 0.000 0.714 372 K HN 0.080 nan 8.250 nan 0.000 0.438 373 K N 0.563 120.878 120.400 -0.142 0.000 2.063 373 K HA -0.139 4.221 4.320 0.066 0.000 0.208 373 K C 2.169 178.712 176.600 -0.095 0.000 1.048 373 K CA 1.675 57.903 56.287 -0.099 0.000 0.928 373 K CB -0.201 32.252 32.500 -0.078 0.000 0.713 373 K HN 0.188 nan 8.250 nan 0.000 0.442 374 L N 0.313 121.491 121.223 -0.075 0.000 2.046 374 L HA -0.170 4.210 4.340 0.066 0.000 0.208 374 L C 2.582 179.429 176.870 -0.039 0.000 1.077 374 L CA 1.142 55.959 54.840 -0.038 0.000 0.747 374 L CB -0.576 41.496 42.059 0.022 0.000 0.896 374 L HN 0.187 nan 8.230 nan 0.000 0.432 375 A N 0.152 122.923 122.820 -0.081 0.000 1.930 375 A HA -0.134 4.225 4.320 0.066 0.000 0.217 375 A C 2.234 179.735 177.584 -0.138 0.000 1.175 375 A CA 1.325 53.293 52.037 -0.114 0.000 0.627 375 A CB -0.596 18.281 19.000 -0.205 0.000 0.815 375 A HN 0.352 nan 8.150 nan 0.000 0.443 376 I N -0.355 120.139 120.570 -0.127 0.000 2.252 376 I HA -0.256 3.953 4.170 0.066 0.000 0.245 376 I C 2.943 179.003 176.117 -0.096 0.000 1.102 376 I CA 0.962 62.208 61.300 -0.089 0.000 1.385 376 I CB -0.263 37.696 38.000 -0.069 0.000 1.064 376 I HN 0.359 nan 8.210 nan 0.000 0.414 377 A N 0.311 123.067 122.820 -0.106 0.000 1.902 377 A HA -0.141 4.219 4.320 0.066 0.000 0.217 377 A C 2.414 179.896 177.584 -0.171 0.000 1.181 377 A CA 1.626 53.596 52.037 -0.111 0.000 0.623 377 A CB -0.900 18.043 19.000 -0.096 0.000 0.818 377 A HN 0.231 nan 8.150 nan 0.000 0.443 378 V N -0.166 119.594 119.914 -0.257 0.000 2.358 378 V HA -0.216 3.943 4.120 0.066 0.000 0.246 378 V C 3.045 178.869 176.094 -0.451 0.000 1.047 378 V CA 1.795 63.789 62.300 -0.510 0.000 1.035 378 V CB -1.164 30.221 31.823 -0.731 0.000 0.658 378 V HN 0.615 nan 8.190 nan 0.000 0.452 379 A N -0.628 122.053 122.820 -0.230 0.000 1.908 379 A HA -0.255 4.104 4.320 0.066 0.000 0.218 379 A C 2.571 180.146 177.584 -0.016 0.000 1.181 379 A CA 2.357 54.359 52.037 -0.059 0.000 0.627 379 A CB -0.820 18.154 19.000 -0.045 0.000 0.818 379 A HN 0.488 nan 8.150 nan 0.000 0.445 380 S N -0.563 115.106 115.700 -0.052 0.000 2.368 380 S HA -0.108 4.402 4.470 0.066 0.000 0.224 380 S C 1.911 176.510 174.600 -0.002 0.000 1.029 380 S CA 1.369 59.556 58.200 -0.021 0.000 0.988 380 S CB -0.522 62.658 63.200 -0.033 0.000 0.838 380 S HN 0.470 nan 8.310 nan 0.000 0.462 381 I N 0.074 120.611 120.570 -0.054 0.000 2.179 381 I HA -0.174 4.036 4.170 0.066 0.000 0.242 381 I C 2.180 178.355 176.117 0.096 0.000 1.088 381 I CA 1.138 62.419 61.300 -0.032 0.000 1.357 381 I CB -0.350 37.568 38.000 -0.137 0.000 1.051 381 I HN 0.420 nan 8.210 nan 0.000 0.409 382 W N 1.365 122.657 121.300 -0.014 0.000 2.388 382 W HA -0.164 4.535 4.660 0.066 0.000 0.294 382 W C 2.655 179.168 176.519 -0.011 0.000 1.212 382 W CA 0.970 58.311 57.345 -0.006 0.000 1.271 382 W CB -0.818 28.638 29.460 -0.007 0.000 1.126 382 W HN 0.089 nan 8.180 nan 0.000 0.535 383 K N 1.329 121.846 120.400 0.196 0.000 2.002 383 K HA -0.203 4.156 4.320 0.066 0.000 0.209 383 K C 2.022 178.671 176.600 0.082 0.000 1.048 383 K CA 2.068 58.414 56.287 0.100 0.000 0.930 383 K CB -0.756 31.777 32.500 0.055 0.000 0.714 383 K HN -0.044 nan 8.250 nan 0.000 0.438 384 K N -0.311 120.135 120.400 0.076 0.000 2.062 384 K HA -0.091 4.269 4.320 0.066 0.000 0.205 384 K C 1.367 178.011 176.600 0.074 0.000 1.051 384 K CA 1.535 57.858 56.287 0.060 0.000 0.941 384 K CB -0.101 32.425 32.500 0.044 0.000 0.719 384 K HN 0.128 nan 8.250 nan 0.000 0.440 385 N N 0.433 119.196 118.700 0.106 0.000 2.333 385 N HA -0.071 4.708 4.740 0.066 0.000 0.178 385 N C 1.236 176.810 175.510 0.107 0.000 1.018 385 N CA 0.706 53.823 53.050 0.113 0.000 0.882 385 N CB 0.200 38.777 38.487 0.150 0.000 0.984 385 N HN 0.174 nan 8.380 nan 0.000 0.434 386 L N -1.499 119.792 121.223 0.113 0.000 3.086 386 L HA 0.426 4.806 4.340 0.066 0.000 0.274 386 L C 0.721 177.612 176.870 0.035 0.000 1.184 386 L CA 0.470 55.349 54.840 0.065 0.000 1.002 386 L CB 0.171 42.258 42.059 0.047 0.000 1.383 386 L HN 0.196 nan 8.230 nan 0.000 0.582 387 G N 0.575 109.403 108.800 0.047 0.000 2.147 387 G HA2 -0.216 3.783 3.960 0.066 0.000 0.244 387 G HA3 -0.216 3.783 3.960 0.066 0.000 0.244 387 G C 0.202 175.107 174.900 0.009 0.000 1.005 387 G CA 0.473 45.591 45.100 0.030 0.000 0.713 387 G HN 0.881 nan 8.290 nan 0.000 0.515 388 V N -2.447 117.472 119.914 0.007 0.000 2.617 388 V HA 0.805 4.964 4.120 0.066 0.000 0.298 388 V C -0.035 176.037 176.094 -0.038 0.000 1.048 388 V CA -1.594 60.688 62.300 -0.031 0.000 0.964 388 V CB 1.829 33.623 31.823 -0.047 0.000 1.004 388 V HN 0.191 nan 8.190 nan 0.000 0.466 389 N N 2.528 121.171 118.700 -0.096 0.000 2.399 389 N HA 0.658 5.438 4.740 0.066 0.000 0.295 389 N C -1.109 174.224 175.510 -0.294 0.000 1.048 389 N CA -0.282 52.696 53.050 -0.120 0.000 0.886 389 N CB 2.147 40.592 38.487 -0.071 0.000 1.185 389 N HN 0.643 nan 8.380 nan 0.000 0.487 390 V N 2.187 121.952 119.914 -0.247 0.000 2.735 390 V HA 0.359 4.518 4.120 0.066 0.000 0.310 390 V C -0.702 175.296 176.094 -0.161 0.000 1.061 390 V CA -0.840 61.237 62.300 -0.371 0.000 0.913 390 V CB 2.094 33.715 31.823 -0.337 0.000 1.005 390 V HN 0.627 nan 8.190 nan 0.000 0.428 391 N N 4.050 122.678 118.700 -0.121 0.000 2.444 391 N HA 0.543 5.322 4.740 0.066 0.000 0.262 391 N C -1.133 174.402 175.510 0.041 0.000 0.974 391 N CA -0.595 52.444 53.050 -0.019 0.000 0.933 391 N CB 1.490 39.978 38.487 0.003 0.000 1.137 391 N HN 0.387 nan 8.380 nan 0.000 0.498 392 L N 2.177 123.448 121.223 0.079 0.000 2.397 392 L HA 0.276 4.656 4.340 0.066 0.000 0.271 392 L C 0.081 177.050 176.870 0.166 0.000 1.148 392 L CA 0.462 55.408 54.840 0.177 0.000 0.825 392 L CB 0.533 42.725 42.059 0.222 0.000 1.117 392 L HN 0.531 nan 8.230 nan 0.000 0.456 393 E N 2.700 122.998 120.200 0.165 0.000 2.263 393 E HA 0.297 4.687 4.350 0.066 0.000 0.268 393 E C -1.188 175.244 176.600 -0.281 0.000 0.884 393 E CA -0.793 55.612 56.400 0.009 0.000 0.766 393 E CB 1.616 31.337 29.700 0.035 0.000 1.196 393 E HN 0.579 nan 8.360 nan 0.000 0.416 394 N N 2.745 121.188 118.700 -0.429 0.000 2.456 394 N HA 0.286 5.066 4.740 0.066 0.000 0.296 394 N C -0.680 174.641 175.510 -0.314 0.000 1.102 394 N CA -0.552 52.045 53.050 -0.754 0.000 0.924 394 N CB 1.991 40.052 38.487 -0.710 0.000 1.186 394 N HN 0.432 nan 8.380 nan 0.000 0.492 395 Q N 0.099 119.748 119.800 -0.251 0.000 2.389 395 Q HA 0.249 4.628 4.340 0.066 0.000 0.277 395 Q C -1.007 174.972 176.000 -0.036 0.000 1.082 395 Q CA -0.848 54.911 55.803 -0.073 0.000 0.810 395 Q CB 2.269 31.030 28.738 0.038 0.000 1.374 395 Q HN 0.537 nan 8.270 nan 0.000 0.422 396 E N 1.044 121.260 120.200 0.026 0.000 2.418 396 E HA -0.115 4.274 4.350 0.066 0.000 0.261 396 E C 0.455 177.167 176.600 0.187 0.000 1.070 396 E CA 0.135 56.586 56.400 0.085 0.000 0.931 396 E CB 0.442 30.191 29.700 0.081 0.000 0.954 396 E HN 0.726 nan 8.360 nan 0.000 0.439 397 W N 3.307 124.611 121.300 0.006 0.000 2.290 397 W HA -0.364 4.336 4.660 0.067 0.000 0.328 397 W C 1.854 178.465 176.519 0.152 0.000 1.272 397 W CA 2.165 59.557 57.345 0.078 0.000 1.262 397 W CB -0.019 29.459 29.460 0.031 0.000 1.151 397 W HN 0.578 nan 8.180 nan 0.000 0.473 398 K N -0.462 120.018 120.400 0.132 0.000 2.063 398 K HA -0.182 4.177 4.320 0.066 0.000 0.208 398 K C 1.946 178.520 176.600 -0.044 0.000 1.048 398 K CA 2.287 58.555 56.287 -0.031 0.000 0.928 398 K CB -0.437 32.108 32.500 0.074 0.000 0.713 398 K HN 0.011 nan 8.250 nan 0.000 0.442 399 T N 0.737 115.308 114.554 0.027 0.000 2.777 399 T HA -0.129 4.261 4.350 0.066 0.000 0.266 399 T C 1.339 176.045 174.700 0.009 0.000 1.040 399 T CA 1.253 63.364 62.100 0.019 0.000 1.141 399 T CB -0.361 68.532 68.868 0.042 0.000 0.868 399 T HN 0.326 nan 8.240 nan 0.000 0.444 400 F N 2.064 121.926 119.950 -0.146 0.000 2.126 400 F HA -0.050 4.516 4.527 0.065 0.000 0.299 400 F C 1.833 177.455 175.800 -0.297 0.000 1.096 400 F CA 1.157 59.034 58.000 -0.204 0.000 1.255 400 F CB -0.559 38.340 39.000 -0.168 0.000 0.997 400 F HN 0.053 nan 8.300 nan 0.000 0.479 401 L N -0.148 120.803 121.223 -0.453 0.000 2.056 401 L HA -0.195 4.185 4.340 0.066 0.000 0.207 401 L C 2.188 178.899 176.870 -0.265 0.000 1.078 401 L CA 1.410 55.924 54.840 -0.543 0.000 0.749 401 L CB -0.936 40.839 42.059 -0.473 0.000 0.901 401 L HN 0.074 nan 8.230 nan 0.000 0.433 402 D N -0.347 119.965 120.400 -0.147 0.000 2.117 402 D HA -0.146 4.534 4.640 0.066 0.000 0.197 402 D C 2.198 178.462 176.300 -0.060 0.000 0.987 402 D CA 1.561 55.535 54.000 -0.043 0.000 0.829 402 D CB -0.186 40.593 40.800 -0.035 0.000 0.961 402 D HN 0.209 nan 8.370 nan 0.000 0.460 403 T N 0.772 115.247 114.554 -0.132 0.000 2.720 403 T HA -0.144 4.246 4.350 0.066 0.000 0.268 403 T C 2.013 176.607 174.700 -0.177 0.000 1.037 403 T CA 1.089 63.118 62.100 -0.118 0.000 1.144 403 T CB -0.035 68.754 68.868 -0.132 0.000 0.864 403 T HN 0.157 nan 8.240 nan 0.000 0.444 404 R N 0.051 120.266 120.500 -0.475 0.000 2.073 404 R HA -0.065 4.315 4.340 0.066 0.000 0.234 404 R C 2.524 178.746 176.300 -0.129 0.000 1.134 404 R CA 1.283 57.017 56.100 -0.609 0.000 0.952 404 R CB -0.386 29.333 30.300 -0.968 0.000 0.850 404 R HN 0.500 nan 8.270 nan 0.000 0.433 405 H N 0.745 119.767 119.070 -0.081 0.000 2.387 405 H HA -0.115 4.480 4.556 0.065 0.000 0.299 405 H C 1.990 177.397 175.328 0.132 0.000 1.099 405 H CA 1.478 57.535 56.048 0.014 0.000 1.315 405 H CB 0.087 29.811 29.762 -0.063 0.000 1.380 405 H HN 0.367 nan 8.280 nan 0.000 0.513 406 Q N -0.492 119.417 119.800 0.182 0.000 2.297 406 Q HA 0.004 4.384 4.340 0.066 0.000 0.204 406 Q C 1.208 177.267 176.000 0.099 0.000 0.962 406 Q CA 0.652 56.531 55.803 0.127 0.000 0.879 406 Q CB 0.388 29.168 28.738 0.071 0.000 0.947 406 Q HN 0.636 nan 8.270 nan 0.000 0.462 407 G N 1.409 110.308 108.800 0.166 0.000 2.160 407 G HA2 -0.264 3.736 3.960 0.066 0.000 0.244 407 G HA3 -0.264 3.736 3.960 0.066 0.000 0.244 407 G C 0.285 175.196 174.900 0.017 0.000 1.022 407 G CA 0.500 45.565 45.100 -0.058 0.000 0.741 407 G HN 0.395 nan 8.290 nan 0.000 0.508 408 T N -1.269 113.393 114.554 0.179 0.000 3.379 408 T HA 0.646 5.036 4.350 0.066 0.000 0.274 408 T C -0.059 174.774 174.700 0.222 0.000 1.555 408 T CA -0.010 62.158 62.100 0.113 0.000 1.297 408 T CB -0.539 68.371 68.868 0.069 0.000 1.132 408 T HN 1.646 nan 8.240 nan 0.000 0.722 409 F N -1.524 118.383 119.950 -0.072 0.000 2.779 409 F HA 0.729 5.295 4.527 0.066 0.000 0.316 409 F C -0.994 174.750 175.800 -0.094 0.000 1.164 409 F CA -1.290 56.674 58.000 -0.060 0.000 0.924 409 F CB 0.613 39.565 39.000 -0.079 0.000 1.348 409 F HN -0.095 nan 8.300 nan 0.000 0.467 410 D N 0.420 120.771 120.400 -0.083 0.000 2.999 410 D HA 0.317 4.997 4.640 0.066 0.000 0.273 410 D C -0.471 175.480 176.300 -0.581 0.000 1.485 410 D CA 1.028 54.767 54.000 -0.436 0.000 1.101 410 D CB 0.694 41.458 40.800 -0.060 0.000 1.109 410 D HN 0.250 nan 8.370 nan 0.000 0.368 411 V N 0.553 120.436 119.914 -0.051 0.000 2.735 411 V HA 0.766 4.925 4.120 0.066 0.000 0.310 411 V C -0.749 175.579 176.094 0.391 0.000 1.061 411 V CA -0.866 61.510 62.300 0.128 0.000 0.913 411 V CB 1.800 33.704 31.823 0.136 0.000 1.005 411 V HN 0.338 nan 8.190 nan 0.000 0.428 412 A N 4.034 127.067 122.820 0.353 0.000 2.393 412 A HA 0.777 5.136 4.320 0.066 0.000 0.306 412 A C -0.300 177.405 177.584 0.201 0.000 1.050 412 A CA -0.751 51.408 52.037 0.204 0.000 0.724 412 A CB 1.605 20.443 19.000 -0.270 0.000 1.248 412 A HN 0.742 nan 8.150 nan 0.000 0.424 413 R N 1.278 121.934 120.500 0.261 0.000 2.734 413 R HA 0.512 4.892 4.340 0.066 0.000 0.266 413 R C -0.371 175.738 176.300 -0.319 0.000 1.044 413 R CA 1.072 57.097 56.100 -0.125 0.000 1.128 413 R CB 0.549 30.852 30.300 0.004 0.000 1.010 413 R HN 1.378 nan 8.270 nan 0.000 0.461 414 A N 1.391 123.748 122.820 -0.773 0.000 2.612 414 A HA 0.652 5.011 4.320 0.066 0.000 0.293 414 A C -1.095 176.002 177.584 -0.811 0.000 1.075 414 A CA -0.150 51.421 52.037 -0.776 0.000 0.680 414 A CB 1.874 20.128 19.000 -1.244 0.000 1.279 414 A HN 0.810 nan 8.150 nan 0.000 0.411 415 G N -0.125 108.522 108.800 -0.256 0.000 2.731 415 G HA2 0.564 4.563 3.960 0.066 0.000 0.298 415 G HA3 0.564 4.563 3.960 0.066 0.000 0.298 415 G C -1.457 173.654 174.900 0.353 0.000 1.424 415 G CA -0.231 44.933 45.100 0.107 0.000 1.029 415 G HN 0.894 nan 8.290 nan 0.000 0.518 416 W N 2.408 123.843 121.300 0.225 0.000 2.739 416 W HA 0.554 5.255 4.660 0.070 0.000 0.331 416 W C -1.202 175.176 176.519 -0.234 0.000 1.049 416 W CA -0.805 56.517 57.345 -0.039 0.000 1.234 416 W CB 2.113 31.499 29.460 -0.124 0.000 1.404 416 W HN 0.548 nan 8.180 nan 0.000 0.477 417 c N 3.635 121.719 118.600 -0.859 0.000 2.493 417 c HA 0.700 5.309 4.570 0.066 0.000 0.326 417 c C 0.818 174.392 174.090 -0.860 0.000 1.200 417 c CA -0.549 55.371 56.329 -0.681 0.000 1.739 417 c CB 0.789 42.946 42.510 -0.588 0.000 2.300 417 c HN 0.705 nan 8.230 nan 0.000 0.500 418 A N 1.743 124.314 122.820 -0.415 0.000 2.483 418 A HA 0.220 4.580 4.320 0.066 0.000 0.238 418 A C 0.785 178.211 177.584 -0.263 0.000 1.070 418 A CA 0.374 52.222 52.037 -0.315 0.000 0.770 418 A CB 0.182 19.146 19.000 -0.060 0.000 1.008 418 A HN 0.939 nan 8.150 nan 0.000 0.497 419 D N -0.884 119.403 120.400 -0.188 0.000 2.338 419 D HA 0.157 4.837 4.640 0.066 0.000 0.208 419 D C -0.380 176.047 176.300 0.212 0.000 0.997 419 D CA 1.398 55.430 54.000 0.054 0.000 0.880 419 D CB 0.206 41.085 40.800 0.132 0.000 0.980 419 D HN 0.669 nan 8.370 nan 0.000 0.509 420 Y N -1.419 118.907 120.300 0.043 0.000 2.544 420 Y HA 0.468 5.055 4.550 0.063 0.000 0.342 420 Y C -0.566 175.322 175.900 -0.020 0.000 1.062 420 Y CA -1.547 56.562 58.100 0.015 0.000 1.023 420 Y CB 0.418 38.877 38.460 -0.002 0.000 1.308 420 Y HN -0.403 nan 8.280 nan 0.000 0.457 421 N N 3.212 121.953 118.700 0.068 0.000 2.739 421 N HA 0.159 4.939 4.740 0.066 0.000 0.266 421 N C -1.053 174.415 175.510 -0.069 0.000 1.168 421 N CA 0.514 53.548 53.050 -0.027 0.000 1.055 421 N CB -0.271 38.233 38.487 0.027 0.000 1.393 421 N HN 0.778 nan 8.380 nan 0.000 0.514 422 E N 2.381 122.451 120.200 -0.217 0.000 2.400 422 E HA 0.227 4.616 4.350 0.066 0.000 0.285 422 E C -2.404 173.939 176.600 -0.428 0.000 1.005 422 E CA -1.421 54.814 56.400 -0.276 0.000 0.816 422 E CB 1.720 31.261 29.700 -0.266 0.000 1.220 422 E HN 0.061 nan 8.360 nan 0.000 0.426 423 P HA -0.126 nan 4.420 nan 0.000 0.219 423 P C 1.139 178.086 177.300 -0.588 0.000 1.146 423 P CA 2.005 64.732 63.100 -0.622 0.000 0.808 423 P CB 0.099 31.251 31.700 -0.913 0.000 0.779 424 T N -4.792 109.392 114.554 -0.617 0.000 3.072 424 T HA -0.046 4.343 4.350 0.066 0.000 0.266 424 T C 1.942 176.445 174.700 -0.328 0.000 1.127 424 T CA 1.042 62.936 62.100 -0.343 0.000 1.107 424 T CB -1.053 67.763 68.868 -0.087 0.000 0.910 424 T HN -0.023 nan 8.240 nan 0.000 0.513 425 S N -0.172 115.170 115.700 -0.597 0.000 2.419 425 S HA 0.011 4.521 4.470 0.066 0.000 0.233 425 S C 1.245 175.696 174.600 -0.247 0.000 1.016 425 S CA 0.709 58.496 58.200 -0.688 0.000 0.974 425 S CB -0.535 62.016 63.200 -1.082 0.000 0.786 425 S HN 0.572 nan 8.310 nan 0.000 0.492 426 F N 0.922 120.674 119.950 -0.329 0.000 2.222 426 F HA 0.322 4.887 4.527 0.063 0.000 0.285 426 F C 1.980 177.636 175.800 -0.239 0.000 1.068 426 F CA 0.509 58.291 58.000 -0.364 0.000 1.265 426 F CB -0.623 38.024 39.000 -0.588 0.000 1.087 426 F HN 0.084 nan 8.300 nan 0.000 0.511 427 L N 0.203 121.443 121.223 0.029 0.000 2.127 427 L HA -0.260 4.120 4.340 0.066 0.000 0.211 427 L C 1.882 178.833 176.870 0.136 0.000 1.089 427 L CA 1.035 55.977 54.840 0.170 0.000 0.757 427 L CB -0.689 41.401 42.059 0.052 0.000 0.899 427 L HN 0.174 nan 8.230 nan 0.000 0.434 428 N N -0.544 118.073 118.700 -0.138 0.000 2.381 428 N HA -0.133 4.646 4.740 0.066 0.000 0.182 428 N C 1.885 177.269 175.510 -0.210 0.000 1.025 428 N CA 1.689 54.581 53.050 -0.264 0.000 0.888 428 N CB -0.409 37.532 38.487 -0.909 0.000 0.965 428 N HN 0.465 nan 8.380 nan 0.000 0.438 429 T N -2.270 112.134 114.554 -0.250 0.000 3.072 429 T HA 0.040 4.429 4.350 0.066 0.000 0.266 429 T C 1.398 175.991 174.700 -0.178 0.000 1.127 429 T CA 0.612 62.559 62.100 -0.254 0.000 1.107 429 T CB -0.008 68.474 68.868 -0.644 0.000 0.910 429 T HN -0.011 nan 8.240 nan 0.000 0.513 430 M N 0.745 120.296 119.600 -0.081 0.000 2.383 430 M HA 0.415 4.934 4.480 0.066 0.000 0.247 430 M C 0.236 176.563 176.300 0.044 0.000 1.117 430 M CA -0.147 55.055 55.300 -0.164 0.000 0.995 430 M CB -0.493 31.780 32.600 -0.545 0.000 1.480 430 M HN 0.289 nan 8.290 nan 0.000 0.485 431 L N 0.167 121.517 121.223 0.212 0.000 2.485 431 L HA 0.029 4.409 4.340 0.066 0.000 0.275 431 L C 1.801 178.732 176.870 0.101 0.000 1.207 431 L CA -0.292 54.695 54.840 0.245 0.000 0.855 431 L CB 0.329 42.518 42.059 0.216 0.000 1.114 431 L HN 0.189 nan 8.230 nan 0.000 0.485 432 S N 1.126 116.867 115.700 0.068 0.000 2.381 432 S HA -0.211 4.298 4.470 0.066 0.000 0.230 432 S C 1.157 175.757 174.600 -0.000 0.000 1.052 432 S CA 2.005 60.202 58.200 -0.006 0.000 1.068 432 S CB -0.272 62.922 63.200 -0.010 0.000 0.918 432 S HN 0.926 nan 8.310 nan 0.000 0.448 433 D N 0.422 120.839 120.400 0.027 0.000 2.342 433 D HA 0.151 4.831 4.640 0.066 0.000 0.221 433 D C 0.283 176.595 176.300 0.021 0.000 1.101 433 D CA -0.046 53.965 54.000 0.018 0.000 0.837 433 D CB -0.293 40.522 40.800 0.025 0.000 0.938 433 D HN 0.174 nan 8.370 nan 0.000 0.508 434 S N 0.327 116.049 115.700 0.036 0.000 2.549 434 S HA 0.126 4.636 4.470 0.066 0.000 0.279 434 S C 1.546 176.137 174.600 -0.014 0.000 1.321 434 S CA 0.057 58.290 58.200 0.054 0.000 1.054 434 S CB 0.911 64.169 63.200 0.097 0.000 0.899 434 S HN 0.279 nan 8.310 nan 0.000 0.497 435 S N 3.792 119.473 115.700 -0.032 0.000 2.474 435 S HA -0.077 4.433 4.470 0.066 0.000 0.235 435 S C 0.949 175.531 174.600 -0.031 0.000 0.997 435 S CA 1.107 59.276 58.200 -0.051 0.000 0.949 435 S CB -0.638 62.510 63.200 -0.088 0.000 0.766 435 S HN 0.854 nan 8.310 nan 0.000 0.517 436 N N 1.634 120.289 118.700 -0.076 0.000 2.336 436 N HA 0.143 4.922 4.740 0.066 0.000 0.189 436 N C 0.013 175.380 175.510 -0.239 0.000 1.113 436 N CA -0.069 52.890 53.050 -0.152 0.000 0.858 436 N CB -0.029 38.286 38.487 -0.287 0.000 0.970 436 N HN 0.244 nan 8.380 nan 0.000 0.471 437 N N 1.175 119.754 118.700 -0.202 0.000 2.605 437 N HA 0.010 4.789 4.740 0.066 0.000 0.258 437 N C 0.462 175.725 175.510 -0.412 0.000 1.156 437 N CA 0.164 53.051 53.050 -0.272 0.000 1.008 437 N CB 0.293 38.664 38.487 -0.193 0.000 1.354 437 N HN 0.193 nan 8.380 nan 0.000 0.509 438 T N -1.203 113.111 114.554 -0.400 0.000 3.100 438 T HA 0.115 4.504 4.350 0.066 0.000 0.253 438 T C 1.580 176.235 174.700 -0.074 0.000 1.118 438 T CA 0.410 62.275 62.100 -0.392 0.000 1.058 438 T CB 0.178 68.763 68.868 -0.471 0.000 0.953 438 T HN 0.287 nan 8.240 nan 0.000 0.515 439 A N 1.128 123.884 122.820 -0.106 0.000 2.067 439 A HA 0.044 4.403 4.320 0.066 0.000 0.217 439 A C 0.950 178.606 177.584 0.121 0.000 1.156 439 A CA 0.423 52.480 52.037 0.035 0.000 0.683 439 A CB -0.787 18.153 19.000 -0.100 0.000 0.808 439 A HN 0.728 nan 8.150 nan 0.000 0.455 440 H N -3.220 115.837 119.070 -0.020 0.000 2.839 440 H HA -0.225 4.370 4.556 0.066 0.000 0.298 440 H C -0.549 174.779 175.328 0.000 0.000 1.224 440 H CA 1.052 57.087 56.048 -0.023 0.000 1.144 440 H CB -1.973 27.760 29.762 -0.048 0.000 1.372 440 H HN 0.697 nan 8.280 nan 0.000 0.408 441 Y N 1.616 121.856 120.300 -0.101 0.000 2.327 441 Y HA 0.384 4.974 4.550 0.066 0.000 0.336 441 Y C -0.113 175.713 175.900 -0.123 0.000 1.035 441 Y CA -0.307 57.711 58.100 -0.137 0.000 1.165 441 Y CB 0.817 39.132 38.460 -0.241 0.000 1.181 441 Y HN 0.038 nan 8.280 nan 0.000 0.494 442 K N 5.125 125.187 120.400 -0.563 0.000 2.656 442 K HA 0.309 4.669 4.320 0.066 0.000 0.241 442 K C -1.340 174.928 176.600 -0.554 0.000 0.967 442 K CA -0.555 55.468 56.287 -0.439 0.000 0.946 442 K CB 1.565 33.951 32.500 -0.191 0.000 1.164 442 K HN 0.543 nan 8.250 nan 0.000 0.459 443 S N 3.428 118.789 115.700 -0.565 0.000 2.756 443 S HA 0.376 4.886 4.470 0.066 0.000 0.303 443 S C -2.188 172.381 174.600 -0.051 0.000 1.135 443 S CA -1.748 56.257 58.200 -0.324 0.000 1.066 443 S CB 1.133 64.129 63.200 -0.340 0.000 1.008 443 S HN 0.211 nan 8.310 nan 0.000 0.482 444 P HA -0.020 nan 4.420 nan 0.000 0.216 444 P C 1.419 178.751 177.300 0.054 0.000 1.150 444 P CA 1.369 64.479 63.100 0.017 0.000 0.837 444 P CB 0.114 31.814 31.700 0.001 0.000 0.786 445 A N -1.059 121.801 122.820 0.067 0.000 1.877 445 A HA -0.197 4.163 4.320 0.066 0.000 0.216 445 A C 2.134 179.795 177.584 0.130 0.000 1.186 445 A CA 1.373 53.462 52.037 0.086 0.000 0.620 445 A CB -1.830 17.225 19.000 0.091 0.000 0.822 445 A HN 0.161 nan 8.150 nan 0.000 0.443 446 F N 1.270 121.252 119.950 0.053 0.000 2.102 446 F HA -0.200 4.366 4.527 0.065 0.000 0.298 446 F C 1.791 177.638 175.800 0.077 0.000 1.105 446 F CA 2.163 60.223 58.000 0.099 0.000 1.239 446 F CB -0.219 38.900 39.000 0.199 0.000 0.991 446 F HN 0.232 nan 8.300 nan 0.000 0.474 447 D N 0.455 120.988 120.400 0.221 0.000 2.123 447 D HA -0.214 4.466 4.640 0.066 0.000 0.196 447 D C 2.127 178.434 176.300 0.011 0.000 0.992 447 D CA 1.457 55.529 54.000 0.119 0.000 0.833 447 D CB -0.393 40.481 40.800 0.123 0.000 0.954 447 D HN 0.159 nan 8.370 nan 0.000 0.455 448 K N 0.820 121.227 120.400 0.012 0.000 2.026 448 K HA -0.052 4.307 4.320 0.066 0.000 0.208 448 K C 2.144 178.720 176.600 -0.041 0.000 1.048 448 K CA 0.863 57.148 56.287 -0.004 0.000 0.929 448 K CB -0.671 31.833 32.500 0.007 0.000 0.713 448 K HN 0.143 nan 8.250 nan 0.000 0.439 449 L N 0.275 121.448 121.223 -0.084 0.000 2.042 449 L HA -0.191 4.189 4.340 0.066 0.000 0.210 449 L C 2.187 178.982 176.870 -0.125 0.000 1.076 449 L CA 0.839 55.611 54.840 -0.114 0.000 0.749 449 L CB -0.466 41.507 42.059 -0.144 0.000 0.893 449 L HN 0.173 nan 8.230 nan 0.000 0.432 450 I N -0.025 120.435 120.570 -0.182 0.000 2.353 450 I HA -0.174 4.035 4.170 0.066 0.000 0.248 450 I C 2.831 178.959 176.117 0.019 0.000 1.119 450 I CA 1.387 62.643 61.300 -0.074 0.000 1.417 450 I CB -1.654 36.270 38.000 -0.126 0.000 1.078 450 I HN 0.154 nan 8.210 nan 0.000 0.421 451 A N 0.729 123.559 122.820 0.015 0.000 1.940 451 A HA -0.231 4.129 4.320 0.066 0.000 0.219 451 A C 1.947 179.534 177.584 0.004 0.000 1.176 451 A CA 2.033 54.093 52.037 0.037 0.000 0.631 451 A CB -0.647 18.375 19.000 0.036 0.000 0.814 451 A HN 0.346 nan 8.150 nan 0.000 0.446 452 D N -0.535 119.855 120.400 -0.017 0.000 2.264 452 D HA -0.101 4.578 4.640 0.066 0.000 0.208 452 D C 2.263 178.537 176.300 -0.044 0.000 0.966 452 D CA 1.743 55.724 54.000 -0.031 0.000 0.864 452 D CB -0.538 40.238 40.800 -0.041 0.000 0.933 452 D HN 0.662 nan 8.370 nan 0.000 0.499 453 T N -1.346 113.184 114.554 -0.040 0.000 2.881 453 T HA -0.112 4.277 4.350 0.066 0.000 0.270 453 T C 1.827 176.520 174.700 -0.011 0.000 1.068 453 T CA 0.721 62.786 62.100 -0.058 0.000 1.131 453 T CB -0.298 68.559 68.868 -0.018 0.000 0.871 453 T HN 0.162 nan 8.240 nan 0.000 0.479 454 L N -0.676 120.541 121.223 -0.012 0.000 2.667 454 L HA 0.395 4.775 4.340 0.066 0.000 0.232 454 L C 2.081 178.922 176.870 -0.048 0.000 1.138 454 L CA 0.097 54.912 54.840 -0.041 0.000 0.921 454 L CB 0.086 42.062 42.059 -0.139 0.000 1.180 454 L HN 0.134 nan 8.230 nan 0.000 0.487 455 K N -0.214 120.164 120.400 -0.037 0.000 2.358 455 K HA 0.118 4.477 4.320 0.066 0.000 0.197 455 K C 0.220 176.808 176.600 -0.020 0.000 1.025 455 K CA 0.007 56.277 56.287 -0.027 0.000 1.104 455 K CB 0.843 33.328 32.500 -0.025 0.000 0.855 455 K HN 0.143 nan 8.250 nan 0.000 0.531 456 V N -2.978 116.922 119.914 -0.024 0.000 2.881 456 V HA 0.749 4.909 4.120 0.066 0.000 0.316 456 V C -0.104 175.986 176.094 -0.007 0.000 1.070 456 V CA -0.998 61.290 62.300 -0.020 0.000 0.976 456 V CB 1.696 33.495 31.823 -0.039 0.000 1.038 456 V HN -0.100 nan 8.190 nan 0.000 0.446 457 A N 1.567 124.391 122.820 0.006 0.000 2.855 457 A HA 0.543 4.902 4.320 0.066 0.000 0.301 457 A C -0.122 177.475 177.584 0.022 0.000 1.076 457 A CA -0.077 51.975 52.037 0.025 0.000 1.004 457 A CB -0.633 18.398 19.000 0.052 0.000 1.152 457 A HN 0.917 nan 8.150 nan 0.000 0.531 458 D N -0.563 119.838 120.400 0.001 0.000 2.757 458 D HA 0.247 4.926 4.640 0.066 0.000 0.249 458 D C -0.376 175.914 176.300 -0.017 0.000 1.168 458 D CA -0.271 53.728 54.000 -0.002 0.000 0.870 458 D CB 1.667 42.462 40.800 -0.008 0.000 1.411 458 D HN 0.010 nan 8.370 nan 0.000 0.525 459 D N 1.649 122.049 120.400 0.000 0.000 2.144 459 D HA -0.086 4.594 4.640 0.066 0.000 0.200 459 D C 1.475 177.759 176.300 -0.028 0.000 0.978 459 D CA 1.211 55.211 54.000 -0.000 0.000 0.833 459 D CB 0.396 41.215 40.800 0.031 0.000 0.961 459 D HN 0.462 nan 8.370 nan 0.000 0.470 460 T N 0.533 115.073 114.554 -0.023 0.000 2.857 460 T HA -0.095 4.295 4.350 0.066 0.000 0.266 460 T C 1.931 176.593 174.700 -0.063 0.000 1.048 460 T CA 0.798 62.879 62.100 -0.031 0.000 1.139 460 T CB -0.068 68.791 68.868 -0.015 0.000 0.874 460 T HN 0.239 nan 8.240 nan 0.000 0.455 461 Q N 0.730 120.489 119.800 -0.068 0.000 2.079 461 Q HA -0.011 4.368 4.340 0.066 0.000 0.200 461 Q C 2.625 178.520 176.000 -0.174 0.000 0.974 461 Q CA 1.034 56.782 55.803 -0.092 0.000 0.840 461 Q CB -0.143 28.553 28.738 -0.069 0.000 0.898 461 Q HN 0.461 nan 8.270 nan 0.000 0.430 462 R N 0.113 120.482 120.500 -0.219 0.000 2.073 462 R HA -0.082 4.297 4.340 0.066 0.000 0.234 462 R C 2.508 178.393 176.300 -0.692 0.000 1.134 462 R CA 1.477 57.295 56.100 -0.471 0.000 0.952 462 R CB -0.290 29.761 30.300 -0.415 0.000 0.850 462 R HN 0.084 nan 8.270 nan 0.000 0.433 463 S N 0.826 116.328 115.700 -0.331 0.000 2.382 463 S HA -0.144 4.366 4.470 0.066 0.000 0.228 463 S C 1.688 176.231 174.600 -0.096 0.000 1.027 463 S CA 1.240 59.360 58.200 -0.132 0.000 0.991 463 S CB -0.089 63.105 63.200 -0.009 0.000 0.823 463 S HN 0.372 nan 8.310 nan 0.000 0.469 464 E N 0.695 120.827 120.200 -0.114 0.000 2.106 464 E HA -0.068 4.322 4.350 0.066 0.000 0.192 464 E C 2.002 178.555 176.600 -0.078 0.000 0.984 464 E CA 0.786 57.145 56.400 -0.068 0.000 0.806 464 E CB -0.221 29.444 29.700 -0.058 0.000 0.750 464 E HN 0.427 nan 8.360 nan 0.000 0.458 465 L N 0.089 121.214 121.223 -0.162 0.000 2.093 465 L HA -0.187 4.193 4.340 0.066 0.000 0.208 465 L C 2.319 179.148 176.870 -0.069 0.000 1.085 465 L CA 0.907 55.656 54.840 -0.151 0.000 0.755 465 L CB -0.378 41.548 42.059 -0.221 0.000 0.904 465 L HN 0.153 nan 8.230 nan 0.000 0.435 466 Y N -0.103 120.165 120.300 -0.052 0.000 2.181 466 Y HA -0.191 4.399 4.550 0.066 0.000 0.288 466 Y C 2.638 178.518 175.900 -0.034 0.000 1.146 466 Y CA 0.586 58.650 58.100 -0.059 0.000 1.164 466 Y CB -1.249 37.172 38.460 -0.065 0.000 0.982 466 Y HN 0.119 nan 8.280 nan 0.000 0.515 467 A N 0.287 123.180 122.820 0.122 0.000 1.877 467 A HA -0.230 4.129 4.320 0.066 0.000 0.216 467 A C 2.250 179.876 177.584 0.069 0.000 1.186 467 A CA 1.986 54.069 52.037 0.077 0.000 0.620 467 A CB -0.597 18.429 19.000 0.044 0.000 0.822 467 A HN 0.421 nan 8.150 nan 0.000 0.443 468 K N -0.363 120.065 120.400 0.046 0.000 2.097 468 K HA -0.019 4.341 4.320 0.066 0.000 0.206 468 K C 2.270 178.914 176.600 0.072 0.000 1.049 468 K CA 1.040 57.355 56.287 0.046 0.000 0.933 468 K CB -0.307 32.203 32.500 0.017 0.000 0.717 468 K HN 0.448 nan 8.250 nan 0.000 0.442 469 A N 1.628 124.479 122.820 0.052 0.000 1.902 469 A HA -0.186 4.174 4.320 0.066 0.000 0.217 469 A C 1.939 179.672 177.584 0.249 0.000 1.181 469 A CA 1.383 53.454 52.037 0.057 0.000 0.623 469 A CB -0.250 18.641 19.000 -0.182 0.000 0.818 469 A HN 0.169 nan 8.150 nan 0.000 0.443 470 E N -0.033 120.280 120.200 0.187 0.000 2.077 470 E HA -0.216 4.173 4.350 0.066 0.000 0.193 470 E C 2.202 178.899 176.600 0.160 0.000 0.989 470 E CA 1.383 57.891 56.400 0.178 0.000 0.800 470 E CB -0.374 29.396 29.700 0.117 0.000 0.746 470 E HN 0.776 nan 8.360 nan 0.000 0.452 471 Q N 0.313 120.196 119.800 0.137 0.000 2.096 471 Q HA -0.234 4.145 4.340 0.066 0.000 0.204 471 Q C 2.233 178.321 176.000 0.146 0.000 0.982 471 Q CA 1.622 57.501 55.803 0.126 0.000 0.850 471 Q CB -0.137 28.658 28.738 0.095 0.000 0.901 471 Q HN 0.103 nan 8.270 nan 0.000 0.422 472 Q N 0.862 120.772 119.800 0.182 0.000 2.084 472 Q HA -0.177 4.203 4.340 0.066 0.000 0.202 472 Q C 1.833 177.956 176.000 0.206 0.000 0.978 472 Q CA 1.208 57.142 55.803 0.218 0.000 0.844 472 Q CB -0.325 28.595 28.738 0.302 0.000 0.898 472 Q HN 0.337 nan 8.270 nan 0.000 0.426 473 L N 0.538 121.873 121.223 0.186 0.000 2.017 473 L HA -0.161 4.218 4.340 0.066 0.000 0.208 473 L C 1.869 178.706 176.870 -0.056 0.000 1.073 473 L CA 2.480 57.274 54.840 -0.078 0.000 0.745 473 L CB -0.823 41.139 42.059 -0.160 0.000 0.894 473 L HN 0.379 nan 8.230 nan 0.000 0.432 474 D N -0.664 119.770 120.400 0.056 0.000 2.097 474 D HA -0.270 4.409 4.640 0.066 0.000 0.195 474 D C 2.255 178.614 176.300 0.097 0.000 0.989 474 D CA 1.548 55.617 54.000 0.115 0.000 0.827 474 D CB -0.102 40.830 40.800 0.220 0.000 0.966 474 D HN 0.281 nan 8.370 nan 0.000 0.456 475 K N -0.164 120.301 120.400 0.108 0.000 2.074 475 K HA -0.173 4.186 4.320 0.066 0.000 0.209 475 K C 0.948 177.589 176.600 0.068 0.000 1.048 475 K CA 1.776 58.120 56.287 0.095 0.000 0.926 475 K CB -0.022 32.543 32.500 0.108 0.000 0.713 475 K HN 0.154 nan 8.250 nan 0.000 0.444 476 D N 0.186 120.630 120.400 0.073 0.000 2.355 476 D HA 0.012 4.691 4.640 0.066 0.000 0.218 476 D C -0.212 176.093 176.300 0.008 0.000 1.004 476 D CA 0.375 54.420 54.000 0.076 0.000 0.880 476 D CB 0.290 41.213 40.800 0.204 0.000 0.911 476 D HN 0.050 nan 8.370 nan 0.000 0.528 477 S N 0.067 115.744 115.700 -0.038 0.000 3.524 477 S HA -0.248 4.262 4.470 0.066 0.000 0.377 477 S C 1.420 175.953 174.600 -0.111 0.000 0.949 477 S CA 0.292 58.446 58.200 -0.076 0.000 1.264 477 S CB -1.198 61.956 63.200 -0.077 0.000 0.918 477 S HN 0.522 nan 8.310 nan 0.000 0.517 478 A N 0.375 123.050 122.820 -0.241 0.000 1.933 478 A HA 0.258 4.618 4.320 0.066 0.000 0.218 478 A C 0.991 178.435 177.584 -0.234 0.000 1.175 478 A CA 1.502 53.323 52.037 -0.360 0.000 0.628 478 A CB -0.407 18.021 19.000 -0.954 0.000 0.814 478 A HN 1.086 nan 8.150 nan 0.000 0.444 479 I N -5.623 114.828 120.570 -0.198 0.000 3.322 479 I HA 0.664 4.873 4.170 0.066 0.000 0.313 479 I C -1.094 175.053 176.117 0.050 0.000 1.129 479 I CA -1.310 59.959 61.300 -0.052 0.000 0.963 479 I CB 2.304 40.220 38.000 -0.139 0.000 1.273 479 I HN -0.252 nan 8.210 nan 0.000 0.473 480 V N 2.425 122.458 119.914 0.199 0.000 2.275 480 V HA 0.406 4.566 4.120 0.066 0.000 0.272 480 V C -2.394 173.871 176.094 0.285 0.000 1.028 480 V CA -1.545 60.908 62.300 0.256 0.000 0.810 480 V CB 0.549 32.620 31.823 0.414 0.000 1.043 480 V HN 0.589 nan 8.190 nan 0.000 0.453 481 P HA 0.171 nan 4.420 nan 0.000 0.267 481 P C 0.472 177.876 177.300 0.172 0.000 1.205 481 P CA 0.363 63.561 63.100 0.164 0.000 0.765 481 P CB 1.493 33.254 31.700 0.102 0.000 0.828 482 V N 2.844 122.809 119.914 0.085 0.000 2.870 482 V HA 0.195 4.355 4.120 0.066 0.000 0.232 482 V C -0.021 176.074 176.094 0.003 0.000 1.161 482 V CA 1.074 63.413 62.300 0.064 0.000 1.204 482 V CB -0.580 31.251 31.823 0.014 0.000 1.003 482 V HN 0.556 nan 8.190 nan 0.000 0.499 483 Y N -2.297 117.923 120.300 -0.133 0.000 2.609 483 Y HA 0.744 5.333 4.550 0.064 0.000 0.336 483 Y C -1.615 174.127 175.900 -0.264 0.000 1.129 483 Y CA -2.562 55.376 58.100 -0.270 0.000 1.040 483 Y CB 0.481 38.823 38.460 -0.196 0.000 1.310 483 Y HN 0.091 nan 8.280 nan 0.000 0.460 484 Y N 1.408 121.930 120.300 0.370 0.000 2.313 484 Y HA 0.435 5.024 4.550 0.066 0.000 0.332 484 Y C -0.421 175.796 175.900 0.528 0.000 1.071 484 Y CA -0.988 57.338 58.100 0.377 0.000 1.169 484 Y CB 0.274 38.930 38.460 0.327 0.000 1.192 484 Y HN 0.532 nan 8.280 nan 0.000 0.487 485 Y N 1.556 122.174 120.300 0.528 0.000 2.357 485 Y HA 0.360 4.950 4.550 0.066 0.000 0.340 485 Y C 0.534 176.654 175.900 0.367 0.000 1.260 485 Y CA -0.983 57.400 58.100 0.471 0.000 1.425 485 Y CB 0.424 39.122 38.460 0.397 0.000 1.326 485 Y HN 0.401 nan 8.280 nan 0.000 0.580 486 V N -0.094 120.076 119.914 0.427 0.000 2.850 486 V HA 0.482 4.641 4.120 0.066 0.000 0.315 486 V C -0.292 176.007 176.094 0.341 0.000 1.064 486 V CA -1.295 61.186 62.300 0.301 0.000 0.979 486 V CB 1.827 33.716 31.823 0.110 0.000 1.039 486 V HN 0.738 nan 8.190 nan 0.000 0.452 487 N N 2.459 121.244 118.700 0.141 0.000 2.602 487 N HA 0.525 5.305 4.740 0.066 0.000 0.238 487 N C -0.357 175.094 175.510 -0.098 0.000 1.084 487 N CA 0.180 53.124 53.050 -0.177 0.000 0.952 487 N CB 0.550 38.708 38.487 -0.549 0.000 1.244 487 N HN 1.157 nan 8.380 nan 0.000 0.512 488 A N 3.970 126.750 122.820 -0.067 0.000 2.303 488 A HA 0.821 5.180 4.320 0.066 0.000 0.320 488 A C -0.162 177.366 177.584 -0.094 0.000 1.192 488 A CA -0.672 51.335 52.037 -0.050 0.000 0.821 488 A CB 0.706 19.658 19.000 -0.080 0.000 1.188 488 A HN 0.805 nan 8.150 nan 0.000 0.492 489 R N 1.346 121.794 120.500 -0.086 0.000 2.747 489 R HA 0.755 5.135 4.340 0.066 0.000 0.272 489 R C -1.807 174.376 176.300 -0.195 0.000 1.032 489 R CA -0.972 55.030 56.100 -0.163 0.000 0.896 489 R CB 0.929 31.094 30.300 -0.226 0.000 1.253 489 R HN 0.415 nan 8.270 nan 0.000 0.461 490 L N 1.085 122.100 121.223 -0.348 0.000 2.325 490 L HA 0.745 5.125 4.340 0.066 0.000 0.278 490 L C -0.788 175.845 176.870 -0.394 0.000 1.023 490 L CA -1.381 53.151 54.840 -0.513 0.000 0.811 490 L CB 2.083 43.453 42.059 -1.148 0.000 1.249 490 L HN 0.338 nan 8.230 nan 0.000 0.431 491 V N 2.591 122.394 119.914 -0.184 0.000 2.569 491 V HA 0.325 4.484 4.120 0.066 0.000 0.301 491 V C -0.062 175.968 176.094 -0.108 0.000 1.044 491 V CA -1.128 61.106 62.300 -0.110 0.000 0.874 491 V CB 1.818 33.533 31.823 -0.179 0.000 1.002 491 V HN 0.604 nan 8.190 nan 0.000 0.424 492 K N 4.904 125.128 120.400 -0.294 0.000 2.380 492 K HA 0.183 4.542 4.320 0.066 0.000 0.267 492 K C -1.630 174.522 176.600 -0.746 0.000 0.990 492 K CA -1.514 54.260 56.287 -0.856 0.000 0.946 492 K CB 0.862 32.252 32.500 -1.850 0.000 0.937 492 K HN 0.298 nan 8.250 nan 0.000 0.491 493 P HA -0.087 nan 4.420 nan 0.000 0.226 493 P C 0.695 177.894 177.300 -0.170 0.000 1.153 493 P CA 1.020 63.945 63.100 -0.290 0.000 0.777 493 P CB -0.077 31.538 31.700 -0.141 0.000 0.794 494 W N -1.619 119.571 121.300 -0.184 0.000 3.256 494 W HA 0.301 5.001 4.660 0.066 0.000 0.269 494 W C -0.367 176.056 176.519 -0.161 0.000 1.310 494 W CA -0.222 57.012 57.345 -0.186 0.000 1.673 494 W CB -1.226 27.984 29.460 -0.416 0.000 1.115 494 W HN -0.394 nan 8.180 nan 0.000 0.686 495 V N 3.224 123.024 119.914 -0.191 0.000 2.372 495 V HA 0.560 4.719 4.120 0.066 0.000 0.261 495 V C 0.950 176.888 176.094 -0.261 0.000 1.055 495 V CA -0.207 61.989 62.300 -0.174 0.000 0.930 495 V CB -0.072 31.618 31.823 -0.221 0.000 1.031 495 V HN 0.205 nan 8.190 nan 0.000 0.479 496 G N 2.748 111.221 108.800 -0.545 0.000 2.437 496 G HA2 0.554 4.554 3.960 0.066 0.000 0.319 496 G HA3 0.554 4.554 3.960 0.066 0.000 0.319 496 G C 0.860 175.279 174.900 -0.802 0.000 1.158 496 G CA 0.153 44.697 45.100 -0.925 0.000 0.899 496 G HN 1.438 nan 8.290 nan 0.000 0.502 497 G N -1.202 107.399 108.800 -0.332 0.000 2.194 497 G HA2 -0.264 3.736 3.960 0.066 0.000 0.236 497 G HA3 -0.264 3.736 3.960 0.066 0.000 0.236 497 G C 0.200 175.139 174.900 0.065 0.000 0.987 497 G CA 0.646 45.736 45.100 -0.016 0.000 0.635 497 G HN 1.185 nan 8.290 nan 0.000 0.520 498 Y N 3.113 123.355 120.300 -0.096 0.000 2.594 498 Y HA 0.477 5.082 4.550 0.092 0.000 0.342 498 Y C 1.818 177.686 175.900 -0.053 0.000 1.010 498 Y CA 0.447 58.506 58.100 -0.068 0.000 1.270 498 Y CB 0.767 39.168 38.460 -0.098 0.000 1.125 498 Y HN 0.276 nan 8.280 nan 0.000 0.513 499 T N 0.696 115.050 114.554 -0.333 0.000 2.857 499 T HA 0.083 4.473 4.350 0.066 0.000 0.266 499 T C 1.714 176.160 174.700 -0.424 0.000 1.048 499 T CA 1.053 62.987 62.100 -0.277 0.000 1.139 499 T CB -0.606 68.169 68.868 -0.154 0.000 0.874 499 T HN 1.265 nan 8.240 nan 0.000 0.455 500 G N 1.185 109.548 108.800 -0.728 0.000 2.159 500 G HA2 -0.255 3.745 3.960 0.066 0.000 0.256 500 G HA3 -0.255 3.745 3.960 0.066 0.000 0.256 500 G C 0.982 175.712 174.900 -0.283 0.000 0.977 500 G CA 0.489 45.238 45.100 -0.585 0.000 0.652 500 G HN 0.495 nan 8.290 nan 0.000 0.531 501 K N 0.336 120.602 120.400 -0.224 0.000 2.228 501 K HA 0.020 4.379 4.320 0.066 0.000 0.202 501 K C 0.768 177.309 176.600 -0.099 0.000 1.051 501 K CA 0.564 56.776 56.287 -0.124 0.000 0.960 501 K CB -0.070 32.372 32.500 -0.097 0.000 0.743 501 K HN 0.495 nan 8.250 nan 0.000 0.458 502 D N 2.023 122.354 120.400 -0.115 0.000 2.339 502 D HA 0.020 4.699 4.640 0.066 0.000 0.256 502 D C -1.603 174.697 176.300 -0.001 0.000 1.214 502 D CA -2.065 51.901 54.000 -0.056 0.000 0.877 502 D CB 1.301 42.080 40.800 -0.036 0.000 1.111 502 D HN -0.044 nan 8.370 nan 0.000 0.478 503 P HA -0.042 nan 4.420 nan 0.000 0.237 503 P C 1.118 178.542 177.300 0.206 0.000 1.178 503 P CA 0.483 63.667 63.100 0.140 0.000 0.766 503 P CB 0.393 32.179 31.700 0.143 0.000 0.876 504 L N -1.094 120.211 121.223 0.137 0.000 2.554 504 L HA 0.153 4.533 4.340 0.066 0.000 0.225 504 L C 0.498 177.467 176.870 0.164 0.000 1.104 504 L CA 0.201 55.127 54.840 0.143 0.000 0.866 504 L CB -0.993 41.112 42.059 0.078 0.000 1.047 504 L HN -0.002 nan 8.230 nan 0.000 0.468 505 D N 1.596 122.053 120.400 0.096 0.000 2.689 505 D HA -0.201 4.478 4.640 0.066 0.000 0.237 505 D C 0.007 176.332 176.300 0.041 0.000 1.148 505 D CA 0.308 54.328 54.000 0.033 0.000 0.656 505 D CB -0.868 39.881 40.800 -0.084 0.000 1.050 505 D HN 0.124 nan 8.370 nan 0.000 0.426 506 N N 1.333 120.064 118.700 0.051 0.000 3.034 506 N HA 0.115 4.894 4.740 0.066 0.000 0.265 506 N C -0.026 175.487 175.510 0.005 0.000 1.166 506 N CA -0.247 52.806 53.050 0.005 0.000 1.081 506 N CB 0.122 38.662 38.487 0.087 0.000 1.378 506 N HN 0.306 nan 8.380 nan 0.000 0.520 507 I N 1.871 122.422 120.570 -0.032 0.000 2.519 507 I HA 0.116 4.325 4.170 0.066 0.000 0.287 507 I C 0.125 176.170 176.117 -0.119 0.000 1.047 507 I CA -0.561 60.770 61.300 0.050 0.000 1.381 507 I CB -0.241 37.806 38.000 0.078 0.000 1.417 507 I HN 0.187 nan 8.210 nan 0.000 0.540 508 Y N 4.160 124.508 120.300 0.080 0.000 2.328 508 Y HA 0.290 4.876 4.550 0.061 0.000 0.336 508 Y C 1.100 177.052 175.900 0.086 0.000 0.960 508 Y CA -0.677 57.470 58.100 0.078 0.000 1.134 508 Y CB 1.597 40.106 38.460 0.083 0.000 1.166 508 Y HN 0.264 nan 8.280 nan 0.000 0.464 509 V N 3.212 123.226 119.914 0.167 0.000 2.720 509 V HA -0.284 3.876 4.120 0.066 0.000 0.256 509 V C 2.105 178.355 176.094 0.261 0.000 1.082 509 V CA 2.071 64.431 62.300 0.100 0.000 1.101 509 V CB -0.524 31.197 31.823 -0.172 0.000 0.693 509 V HN 0.807 nan 8.190 nan 0.000 0.479 510 K N 0.342 120.969 120.400 0.377 0.000 2.280 510 K HA -0.173 4.187 4.320 0.066 0.000 0.202 510 K C 1.312 178.030 176.600 0.197 0.000 1.047 510 K CA 1.718 58.167 56.287 0.269 0.000 0.942 510 K CB -0.304 32.272 32.500 0.127 0.000 0.739 510 K HN 0.411 nan 8.250 nan 0.000 0.457 511 N N 0.639 119.464 118.700 0.209 0.000 2.353 511 N HA 0.145 4.925 4.740 0.066 0.000 0.185 511 N C 0.331 175.970 175.510 0.216 0.000 1.098 511 N CA 0.267 53.433 53.050 0.193 0.000 0.872 511 N CB 0.188 38.788 38.487 0.188 0.000 0.970 511 N HN 0.185 nan 8.380 nan 0.000 0.467 512 L N 0.214 121.548 121.223 0.185 0.000 2.416 512 L HA 0.442 4.821 4.340 0.066 0.000 0.263 512 L C -0.624 176.374 176.870 0.214 0.000 1.065 512 L CA -1.116 53.787 54.840 0.104 0.000 0.798 512 L CB 0.750 42.823 42.059 0.022 0.000 1.267 512 L HN 0.090 nan 8.230 nan 0.000 0.467 513 Y N -1.434 118.918 120.300 0.086 0.000 2.592 513 Y HA 0.601 5.178 4.550 0.046 0.000 0.334 513 Y C -1.278 174.686 175.900 0.106 0.000 1.136 513 Y CA -1.440 56.712 58.100 0.087 0.000 1.042 513 Y CB 0.835 39.342 38.460 0.078 0.000 1.325 513 Y HN 0.095 nan 8.280 nan 0.000 0.457 514 I N 4.141 124.872 120.570 0.267 0.000 2.330 514 I HA 0.357 4.567 4.170 0.066 0.000 0.289 514 I C 0.014 176.305 176.117 0.291 0.000 1.001 514 I CA -1.262 60.182 61.300 0.240 0.000 1.193 514 I CB 0.977 39.098 38.000 0.203 0.000 1.345 514 I HN 0.655 nan 8.210 nan 0.000 0.461 515 I N 5.183 125.942 120.570 0.315 0.000 2.529 515 I HA 0.096 4.305 4.170 0.066 0.000 0.284 515 I C 1.024 177.302 176.117 0.268 0.000 1.082 515 I CA -0.510 60.968 61.300 0.297 0.000 1.406 515 I CB 0.494 38.666 38.000 0.287 0.000 1.405 515 I HN 0.509 nan 8.210 nan 0.000 0.548 516 K N 6.722 127.221 120.400 0.165 0.000 2.511 516 K HA -0.025 4.335 4.320 0.066 0.000 0.280 516 K C -0.352 176.318 176.600 0.115 0.000 1.008 516 K CA 0.447 56.779 56.287 0.074 0.000 1.050 516 K CB 0.256 32.772 32.500 0.027 0.000 0.889 516 K HN 0.694 nan 8.250 nan 0.000 0.484 517 H N 0.000 118.991 119.070 -0.131 0.000 2.539 517 H HA 0.000 4.596 4.556 0.067 0.000 0.296 517 H CA 0.000 55.960 56.048 -0.146 0.000 1.023 517 H CB 0.000 29.650 29.762 -0.187 0.000 1.292 517 H HN 0.000 nan 8.280 nan 0.000 0.496