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 1b3g_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 0.000 177.625 177.584 0.068 0.000 1.274 1 A CA 0.000 52.116 52.037 0.131 0.000 0.836 1 A CB 0.000 19.129 19.000 0.214 0.000 0.831 2 D N 2.087 122.535 120.400 0.080 0.000 2.485 2 D HA 0.387 5.067 4.640 0.067 0.000 0.221 2 D C -0.146 176.107 176.300 -0.078 0.000 1.112 2 D CA 0.088 54.096 54.000 0.014 0.000 0.911 2 D CB 1.385 42.212 40.800 0.045 0.000 1.019 2 D HN 0.268 nan 8.370 nan 0.000 0.516 3 V N 4.012 123.781 119.914 -0.243 0.000 2.439 3 V HA 0.125 4.285 4.120 0.067 0.000 0.271 3 V C -1.667 174.273 176.094 -0.257 0.000 1.040 3 V CA -1.198 60.783 62.300 -0.531 0.000 1.002 3 V CB 0.274 31.756 31.823 -0.567 0.000 1.000 3 V HN 0.292 nan 8.190 nan 0.000 0.477 4 P HA 0.188 nan 4.420 nan 0.000 0.267 4 P C -0.104 177.164 177.300 -0.054 0.000 1.200 4 P CA -0.023 63.047 63.100 -0.051 0.000 0.772 4 P CB 0.432 32.145 31.700 0.022 0.000 0.855 5 A N 2.445 125.249 122.820 -0.026 0.000 2.511 5 A HA 0.425 4.785 4.320 0.067 0.000 0.242 5 A C 1.558 179.138 177.584 -0.007 0.000 1.069 5 A CA 0.686 52.711 52.037 -0.019 0.000 0.763 5 A CB -1.122 17.873 19.000 -0.008 0.000 1.001 5 A HN 0.912 nan 8.150 nan 0.000 0.498 6 G N 0.430 109.226 108.800 -0.007 0.000 2.225 6 G HA2 -0.103 3.897 3.960 0.067 0.000 0.254 6 G HA3 -0.103 3.897 3.960 0.067 0.000 0.254 6 G C 0.645 175.553 174.900 0.015 0.000 0.988 6 G CA 0.649 45.753 45.100 0.006 0.000 0.625 6 G HN 2.364 nan 8.290 nan 0.000 0.527 7 V N -0.017 119.902 119.914 0.007 0.000 2.649 7 V HA 0.681 4.841 4.120 0.067 0.000 0.292 7 V C 0.231 176.339 176.094 0.024 0.000 1.055 7 V CA -0.364 61.958 62.300 0.036 0.000 1.023 7 V CB 1.539 33.405 31.823 0.071 0.000 0.992 7 V HN 0.367 nan 8.190 nan 0.000 0.480 8 Q N 4.522 124.353 119.800 0.051 0.000 2.278 8 Q HA 0.527 4.907 4.340 0.067 0.000 0.257 8 Q C -0.916 175.124 176.000 0.066 0.000 0.928 8 Q CA -0.469 55.358 55.803 0.040 0.000 0.932 8 Q CB 1.859 30.618 28.738 0.035 0.000 1.221 8 Q HN 0.798 nan 8.270 nan 0.000 0.434 9 L N 1.667 122.919 121.223 0.049 0.000 2.357 9 L HA 0.492 4.872 4.340 0.067 0.000 0.273 9 L C 0.321 177.223 176.870 0.053 0.000 1.080 9 L CA -0.644 54.243 54.840 0.080 0.000 0.803 9 L CB 1.117 43.212 42.059 0.060 0.000 1.174 9 L HN 0.619 nan 8.230 nan 0.000 0.443 10 A N 1.219 124.079 122.820 0.067 0.000 2.425 10 A HA 0.055 4.415 4.320 0.067 0.000 0.242 10 A C 0.668 178.247 177.584 -0.009 0.000 1.077 10 A CA -0.301 51.733 52.037 -0.004 0.000 0.781 10 A CB 0.154 19.143 19.000 -0.018 0.000 1.020 10 A HN 0.856 nan 8.150 nan 0.000 0.494 11 D N 0.183 120.557 120.400 -0.043 0.000 2.117 11 D HA -0.065 4.615 4.640 0.067 0.000 0.197 11 D C 0.671 176.958 176.300 -0.022 0.000 0.987 11 D CA 1.520 55.501 54.000 -0.033 0.000 0.829 11 D CB 0.101 40.870 40.800 -0.051 0.000 0.961 11 D HN 0.558 nan 8.370 nan 0.000 0.460 12 K N 1.377 121.756 120.400 -0.036 0.000 2.264 12 K HA 0.104 4.464 4.320 0.067 0.000 0.277 12 K C -0.556 176.050 176.600 0.011 0.000 1.067 12 K CA -0.263 56.012 56.287 -0.020 0.000 0.900 12 K CB 0.563 33.037 32.500 -0.044 0.000 1.124 12 K HN -0.130 nan 8.250 nan 0.000 0.469 13 Q N 3.363 123.182 119.800 0.033 0.000 2.771 13 Q HA 0.116 4.496 4.340 0.067 0.000 0.239 13 Q C -0.530 175.506 176.000 0.059 0.000 1.231 13 Q CA -0.148 55.693 55.803 0.064 0.000 1.056 13 Q CB 1.080 29.867 28.738 0.081 0.000 1.284 13 Q HN 0.698 nan 8.270 nan 0.000 0.558 14 T N -1.487 113.093 114.554 0.044 0.000 2.907 14 T HA 0.799 5.189 4.350 0.067 0.000 0.292 14 T C -0.628 174.080 174.700 0.013 0.000 1.043 14 T CA -0.894 61.218 62.100 0.019 0.000 1.003 14 T CB 1.977 70.847 68.868 0.004 0.000 1.084 14 T HN 0.256 nan 8.240 nan 0.000 0.483 15 L N 1.323 122.521 121.223 -0.041 0.000 2.434 15 L HA 0.828 5.208 4.340 0.067 0.000 0.260 15 L C -1.725 175.063 176.870 -0.138 0.000 0.983 15 L CA -0.696 54.102 54.840 -0.071 0.000 0.820 15 L CB 2.384 44.377 42.059 -0.109 0.000 1.361 15 L HN 0.710 nan 8.230 nan 0.000 0.410 16 V N 4.473 124.310 119.914 -0.128 0.000 2.483 16 V HA 0.634 4.794 4.120 0.067 0.000 0.297 16 V C -0.445 175.535 176.094 -0.190 0.000 1.027 16 V CA -0.536 61.668 62.300 -0.160 0.000 0.855 16 V CB 1.723 33.496 31.823 -0.082 0.000 0.995 16 V HN 0.728 nan 8.190 nan 0.000 0.424 17 R N 2.800 123.116 120.500 -0.306 0.000 2.599 17 R HA 0.474 4.854 4.340 0.067 0.000 0.295 17 R C -0.656 175.555 176.300 -0.149 0.000 0.963 17 R CA -0.881 55.060 56.100 -0.264 0.000 0.883 17 R CB 1.980 32.011 30.300 -0.447 0.000 1.171 17 R HN 0.679 nan 8.270 nan 0.000 0.450 18 N N 0.653 119.327 118.700 -0.043 0.000 2.530 18 N HA 0.037 4.817 4.740 0.067 0.000 0.277 18 N C -0.147 175.395 175.510 0.053 0.000 1.168 18 N CA -0.020 53.029 53.050 -0.002 0.000 0.979 18 N CB 0.821 39.321 38.487 0.021 0.000 1.141 18 N HN 0.491 nan 8.380 nan 0.000 0.459 19 N N 1.115 119.788 118.700 -0.045 0.000 2.299 19 N HA 0.237 5.017 4.740 0.067 0.000 0.246 19 N C 0.675 175.755 175.510 -0.717 0.000 1.254 19 N CA 0.522 53.483 53.050 -0.149 0.000 0.879 19 N CB 0.151 38.646 38.487 0.013 0.000 1.214 19 N HN 0.754 nan 8.380 nan 0.000 0.510 20 G N -0.179 108.104 108.800 -0.863 0.000 2.609 20 G HA2 -0.320 3.680 3.960 0.067 0.000 0.235 20 G HA3 -0.320 3.680 3.960 0.067 0.000 0.235 20 G C 0.146 174.670 174.900 -0.626 0.000 1.177 20 G CA 0.820 45.251 45.100 -1.116 0.000 0.707 20 G HN 1.025 nan 8.290 nan 0.000 0.513 21 S N -1.177 114.209 115.700 -0.523 0.000 2.655 21 S HA 0.566 5.076 4.470 0.067 0.000 0.266 21 S C -1.050 173.458 174.600 -0.154 0.000 1.149 21 S CA 0.088 58.108 58.200 -0.299 0.000 0.818 21 S CB 2.086 65.059 63.200 -0.378 0.000 1.130 21 S HN 0.999 nan 8.310 nan 0.000 0.476 22 E N 1.321 121.524 120.200 0.004 0.000 2.338 22 E HA 0.443 4.833 4.350 0.067 0.000 0.272 22 E C 0.169 176.872 176.600 0.172 0.000 1.029 22 E CA -0.546 55.916 56.400 0.103 0.000 0.872 22 E CB 0.858 30.648 29.700 0.150 0.000 1.015 22 E HN 0.830 nan 8.360 nan 0.000 0.417 23 V N 2.482 122.483 119.914 0.145 0.000 2.924 23 V HA 0.068 4.228 4.120 0.067 0.000 0.305 23 V C 1.058 177.299 176.094 0.245 0.000 1.073 23 V CA -0.129 62.264 62.300 0.155 0.000 1.098 23 V CB 1.120 32.921 31.823 -0.036 0.000 1.000 23 V HN 0.851 nan 8.190 nan 0.000 0.484 24 Q N 1.410 121.349 119.800 0.232 0.000 2.124 24 Q HA 0.066 4.447 4.340 0.067 0.000 0.202 24 Q C 1.016 177.117 176.000 0.168 0.000 0.977 24 Q CA 1.687 57.588 55.803 0.163 0.000 0.850 24 Q CB 0.169 28.966 28.738 0.099 0.000 0.901 24 Q HN 0.973 nan 8.270 nan 0.000 0.429 25 S N -2.299 113.488 115.700 0.144 0.000 2.627 25 S HA 0.270 4.780 4.470 0.067 0.000 0.268 25 S C -0.989 173.600 174.600 -0.019 0.000 1.130 25 S CA -0.774 57.513 58.200 0.144 0.000 0.819 25 S CB 0.228 63.479 63.200 0.086 0.000 1.100 25 S HN 0.166 nan 8.310 nan 0.000 0.465 26 L N 1.392 122.556 121.223 -0.098 0.000 2.728 26 L HA 0.387 4.767 4.340 0.067 0.000 0.238 26 L C 0.214 176.996 176.870 -0.148 0.000 1.143 26 L CA -0.096 54.622 54.840 -0.203 0.000 0.937 26 L CB 0.150 42.008 42.059 -0.334 0.000 1.225 26 L HN 0.564 nan 8.230 nan 0.000 0.507 27 D N 1.639 121.960 120.400 -0.131 0.000 2.325 27 D HA 0.115 4.795 4.640 0.067 0.000 0.251 27 D C -1.640 174.630 176.300 -0.049 0.000 1.196 27 D CA -2.007 51.976 54.000 -0.028 0.000 0.866 27 D CB 1.871 42.756 40.800 0.142 0.000 1.101 27 D HN -0.120 nan 8.370 nan 0.000 0.476 28 P HA -0.113 nan 4.420 nan 0.000 0.220 28 P C 0.278 177.517 177.300 -0.100 0.000 1.144 28 P CA 1.290 64.245 63.100 -0.240 0.000 0.800 28 P CB 0.038 31.471 31.700 -0.445 0.000 0.772 29 H N -1.712 117.360 119.070 0.004 0.000 2.551 29 H HA 0.208 4.804 4.556 0.067 0.000 0.271 29 H C 1.088 176.444 175.328 0.047 0.000 0.984 29 H CA -0.043 56.016 56.048 0.019 0.000 1.164 29 H CB 0.377 30.146 29.762 0.012 0.000 1.437 29 H HN -0.035 nan 8.280 nan 0.000 0.550 30 K N 1.146 121.635 120.400 0.148 0.000 2.438 30 K HA 0.212 4.572 4.320 0.067 0.000 0.205 30 K C 0.057 176.710 176.600 0.088 0.000 1.033 30 K CA 0.059 56.411 56.287 0.108 0.000 1.089 30 K CB 0.944 33.505 32.500 0.101 0.000 0.857 30 K HN 0.376 nan 8.250 nan 0.000 0.522 31 I N -1.628 119.005 120.570 0.105 0.000 2.797 31 I HA 0.344 4.554 4.170 0.067 0.000 0.307 31 I C 0.461 176.712 176.117 0.224 0.000 1.033 31 I CA -0.641 60.725 61.300 0.109 0.000 1.071 31 I CB 1.893 39.916 38.000 0.039 0.000 1.255 31 I HN -0.012 nan 8.210 nan 0.000 0.445 32 E N 2.461 122.797 120.200 0.226 0.000 2.744 32 E HA 0.314 4.704 4.350 0.067 0.000 0.210 32 E C 0.105 176.876 176.600 0.285 0.000 0.950 32 E CA -0.396 56.248 56.400 0.408 0.000 1.282 32 E CB 0.757 30.631 29.700 0.290 0.000 1.123 32 E HN 0.863 nan 8.360 nan 0.000 0.544 33 G N 0.501 109.442 108.800 0.235 0.000 2.820 33 G HA2 0.396 4.396 3.960 0.067 0.000 0.291 33 G HA3 0.396 4.396 3.960 0.067 0.000 0.291 33 G C 0.773 175.775 174.900 0.170 0.000 1.323 33 G CA -0.393 44.898 45.100 0.319 0.000 1.055 33 G HN -0.049 nan 8.290 nan 0.000 0.520 34 V N 1.030 121.038 119.914 0.157 0.000 2.307 34 V HA -0.068 4.093 4.120 0.067 0.000 0.245 34 V C -0.148 175.952 176.094 0.010 0.000 1.045 34 V CA 2.139 64.466 62.300 0.045 0.000 1.024 34 V CB -0.918 30.951 31.823 0.077 0.000 0.651 34 V HN 0.501 nan 8.190 nan 0.000 0.449 35 P HA -0.139 nan 4.420 nan 0.000 0.215 35 P C 1.467 178.680 177.300 -0.144 0.000 1.153 35 P CA 1.327 64.330 63.100 -0.162 0.000 0.853 35 P CB 0.038 31.515 31.700 -0.370 0.000 0.788 36 E N -0.668 119.517 120.200 -0.024 0.000 2.051 36 E HA -0.115 4.275 4.350 0.067 0.000 0.192 36 E C 2.127 178.633 176.600 -0.157 0.000 0.991 36 E CA 1.566 57.925 56.400 -0.068 0.000 0.799 36 E CB -1.029 28.691 29.700 0.033 0.000 0.748 36 E HN 0.153 nan 8.360 nan 0.000 0.449 37 S N 0.802 116.411 115.700 -0.151 0.000 2.423 37 S HA -0.071 4.439 4.470 0.067 0.000 0.231 37 S C 1.545 175.997 174.600 -0.246 0.000 1.014 37 S CA 0.625 58.692 58.200 -0.222 0.000 0.965 37 S CB -0.244 62.803 63.200 -0.254 0.000 0.785 37 S HN 0.229 nan 8.310 nan 0.000 0.495 38 N N 1.641 120.200 118.700 -0.234 0.000 2.069 38 N HA -0.070 4.710 4.740 0.067 0.000 0.191 38 N C 1.714 176.946 175.510 -0.463 0.000 1.031 38 N CA 1.094 53.980 53.050 -0.274 0.000 0.852 38 N CB -0.703 37.666 38.487 -0.197 0.000 1.018 38 N HN 0.231 nan 8.380 nan 0.000 0.423 39 V N 0.176 119.722 119.914 -0.613 0.000 2.379 39 V HA -0.121 4.039 4.120 0.067 0.000 0.245 39 V C 2.451 178.335 176.094 -0.350 0.000 1.044 39 V CA 1.470 63.352 62.300 -0.697 0.000 1.036 39 V CB -0.725 30.681 31.823 -0.694 0.000 0.664 39 V HN 0.294 nan 8.190 nan 0.000 0.453 40 S N -0.385 115.176 115.700 -0.233 0.000 2.370 40 S HA -0.241 4.269 4.470 0.067 0.000 0.226 40 S C 2.175 176.749 174.600 -0.043 0.000 1.033 40 S CA 1.676 59.842 58.200 -0.057 0.000 1.011 40 S CB -0.277 62.876 63.200 -0.078 0.000 0.852 40 S HN 0.536 nan 8.310 nan 0.000 0.457 41 R N 0.493 120.900 120.500 -0.155 0.000 2.127 41 R HA -0.070 4.310 4.340 0.067 0.000 0.238 41 R C 1.565 177.855 176.300 -0.016 0.000 1.134 41 R CA 1.565 57.575 56.100 -0.149 0.000 0.975 41 R CB -0.312 29.670 30.300 -0.530 0.000 0.865 41 R HN 0.440 nan 8.270 nan 0.000 0.447 42 D N 0.078 120.443 120.400 -0.058 0.000 2.249 42 D HA -0.025 4.655 4.640 0.067 0.000 0.205 42 D C 1.828 178.123 176.300 -0.009 0.000 0.962 42 D CA 0.830 54.859 54.000 0.048 0.000 0.860 42 D CB 0.228 41.024 40.800 -0.007 0.000 0.955 42 D HN 0.216 nan 8.370 nan 0.000 0.505 43 L N -1.140 120.003 121.223 -0.135 0.000 2.316 43 L HA 0.126 4.506 4.340 0.067 0.000 0.207 43 L C 0.066 176.626 176.870 -0.517 0.000 1.070 43 L CA 0.431 55.046 54.840 -0.375 0.000 0.820 43 L CB 0.218 41.915 42.059 -0.605 0.000 0.992 43 L HN -0.161 nan 8.230 nan 0.000 0.466 44 F N -0.001 119.970 119.950 0.036 0.000 2.493 44 F HA 0.383 4.949 4.527 0.066 0.000 0.329 44 F C 0.099 175.935 175.800 0.061 0.000 1.126 44 F CA -0.899 57.133 58.000 0.053 0.000 0.937 44 F CB 1.452 40.495 39.000 0.072 0.000 1.146 44 F HN -0.173 nan 8.300 nan 0.000 0.442 45 E N 1.985 122.322 120.200 0.227 0.000 2.158 45 E HA 0.606 4.996 4.350 0.067 0.000 0.271 45 E C 0.102 176.865 176.600 0.272 0.000 0.911 45 E CA -0.548 55.999 56.400 0.246 0.000 0.767 45 E CB 1.425 31.293 29.700 0.280 0.000 1.120 45 E HN 0.810 nan 8.360 nan 0.000 0.405 46 G N 2.972 111.943 108.800 0.285 0.000 2.509 46 G HA2 0.112 4.112 3.960 0.067 0.000 0.269 46 G HA3 0.112 4.112 3.960 0.067 0.000 0.269 46 G C 0.827 175.865 174.900 0.230 0.000 1.416 46 G CA -0.454 44.863 45.100 0.361 0.000 1.052 46 G HN 0.602 nan 8.290 nan 0.000 0.542 47 L N -1.365 119.844 121.223 -0.024 0.000 2.056 47 L HA 0.112 4.492 4.340 0.067 0.000 0.207 47 L C 0.501 177.274 176.870 -0.161 0.000 1.078 47 L CA 0.667 55.310 54.840 -0.329 0.000 0.749 47 L CB -0.391 41.235 42.059 -0.721 0.000 0.901 47 L HN 0.100 nan 8.230 nan 0.000 0.433 48 L N -1.112 120.040 121.223 -0.119 0.000 2.323 48 L HA 0.559 4.939 4.340 0.067 0.000 0.265 48 L C -0.317 176.605 176.870 0.087 0.000 1.012 48 L CA -0.478 54.338 54.840 -0.040 0.000 0.820 48 L CB 2.060 44.039 42.059 -0.132 0.000 1.334 48 L HN -0.055 nan 8.230 nan 0.000 0.427 49 I N -3.256 117.391 120.570 0.128 0.000 3.174 49 I HA 0.657 4.867 4.170 0.067 0.000 0.313 49 I C -0.608 175.598 176.117 0.148 0.000 1.155 49 I CA -0.726 60.653 61.300 0.131 0.000 0.977 49 I CB 2.275 40.221 38.000 -0.092 0.000 1.248 49 I HN 0.340 nan 8.210 nan 0.000 0.453 50 S N 2.044 117.881 115.700 0.228 0.000 2.565 50 S HA 0.212 4.722 4.470 0.067 0.000 0.274 50 S C -0.407 174.276 174.600 0.139 0.000 1.309 50 S CA -0.574 57.766 58.200 0.233 0.000 1.043 50 S CB 0.742 64.131 63.200 0.314 0.000 0.939 50 S HN 0.797 nan 8.310 nan 0.000 0.504 51 D N 0.981 121.473 120.400 0.153 0.000 2.398 51 D HA 0.009 4.689 4.640 0.067 0.000 0.264 51 D C 1.635 178.001 176.300 0.110 0.000 1.263 51 D CA -0.529 53.546 54.000 0.125 0.000 1.037 51 D CB -0.308 40.610 40.800 0.197 0.000 1.101 51 D HN 0.273 nan 8.370 nan 0.000 0.551 52 V N -3.050 116.922 119.914 0.097 0.000 2.913 52 V HA -0.069 4.091 4.120 0.067 0.000 0.260 52 V C 1.399 177.488 176.094 -0.008 0.000 1.098 52 V CA 1.452 63.797 62.300 0.073 0.000 1.121 52 V CB -1.155 30.712 31.823 0.073 0.000 0.714 52 V HN 0.527 nan 8.190 nan 0.000 0.487 53 E N 0.363 120.523 120.200 -0.066 0.000 2.501 53 E HA 0.390 4.781 4.350 0.067 0.000 0.201 53 E C 1.614 178.021 176.600 -0.321 0.000 1.016 53 E CA 0.454 56.724 56.400 -0.217 0.000 0.920 53 E CB 0.699 30.239 29.700 -0.266 0.000 1.023 53 E HN 0.753 nan 8.360 nan 0.000 0.474 54 G N 1.557 110.267 108.800 -0.151 0.000 2.194 54 G HA2 -0.243 3.758 3.960 0.067 0.000 0.236 54 G HA3 -0.243 3.758 3.960 0.067 0.000 0.236 54 G C -0.101 174.800 174.900 0.002 0.000 0.987 54 G CA -0.052 45.012 45.100 -0.059 0.000 0.635 54 G HN 0.420 nan 8.290 nan 0.000 0.520 55 H N 1.524 120.682 119.070 0.146 0.000 2.652 55 H HA 0.444 5.021 4.556 0.035 0.000 0.349 55 H C -2.261 173.194 175.328 0.212 0.000 1.099 55 H CA -1.422 54.731 56.048 0.176 0.000 1.417 55 H CB 0.633 30.497 29.762 0.170 0.000 1.457 55 H HN 0.115 nan 8.280 nan 0.000 0.568 56 P HA -0.023 nan 4.420 nan 0.000 0.263 56 P C -0.765 176.774 177.300 0.399 0.000 1.195 56 P CA 0.424 63.738 63.100 0.357 0.000 0.762 56 P CB 0.711 32.689 31.700 0.463 0.000 0.799 57 S N 3.281 119.187 115.700 0.343 0.000 2.685 57 S HA 0.692 5.202 4.470 0.067 0.000 0.282 57 S C -3.103 171.738 174.600 0.400 0.000 1.159 57 S CA -2.338 56.096 58.200 0.390 0.000 0.833 57 S CB 0.886 64.256 63.200 0.282 0.000 1.151 57 S HN 0.049 nan 8.310 nan 0.000 0.485 58 P HA 0.278 nan 4.420 nan 0.000 0.264 58 P C 0.305 177.788 177.300 0.306 0.000 1.193 58 P CA 0.375 63.748 63.100 0.455 0.000 0.763 58 P CB 0.361 32.274 31.700 0.355 0.000 0.810 59 G N 1.509 110.442 108.800 0.223 0.000 3.157 59 G HA2 0.112 4.112 3.960 0.067 0.000 0.206 59 G HA3 0.112 4.112 3.960 0.067 0.000 0.206 59 G C 1.027 176.023 174.900 0.159 0.000 1.903 59 G CA -0.247 44.998 45.100 0.242 0.000 0.771 59 G HN 0.265 nan 8.290 nan 0.000 0.750 60 V N 1.910 121.886 119.914 0.104 0.000 2.515 60 V HA 0.156 4.316 4.120 0.067 0.000 0.250 60 V C 1.886 177.921 176.094 -0.097 0.000 1.058 60 V CA 1.292 63.577 62.300 -0.025 0.000 1.064 60 V CB -0.800 31.083 31.823 0.100 0.000 0.675 60 V HN 0.595 nan 8.190 nan 0.000 0.461 61 A N 1.055 123.863 122.820 -0.019 0.000 2.396 61 A HA 0.237 4.598 4.320 0.067 0.000 0.279 61 A C 1.250 178.993 177.584 0.264 0.000 1.165 61 A CA -0.102 52.026 52.037 0.151 0.000 0.824 61 A CB -0.009 19.138 19.000 0.245 0.000 1.100 61 A HN 0.668 nan 8.150 nan 0.000 0.516 62 E N 2.812 123.110 120.200 0.165 0.000 2.318 62 E HA 0.051 4.441 4.350 0.067 0.000 0.193 62 E C 0.367 177.054 176.600 0.145 0.000 0.998 62 E CA 0.694 57.148 56.400 0.090 0.000 0.859 62 E CB -0.077 29.576 29.700 -0.079 0.000 0.812 62 E HN 0.710 nan 8.360 nan 0.000 0.492 63 K N -0.289 120.274 120.400 0.271 0.000 2.597 63 K HA 0.422 4.782 4.320 0.067 0.000 0.282 63 K C -2.027 174.798 176.600 0.374 0.000 0.975 63 K CA -1.031 55.270 56.287 0.023 0.000 0.867 63 K CB 1.100 33.516 32.500 -0.140 0.000 1.465 63 K HN 0.144 nan 8.250 nan 0.000 0.417 64 W N 0.141 121.515 121.300 0.123 0.000 3.074 64 W HA 0.689 5.384 4.660 0.059 0.000 0.332 64 W C -1.521 174.956 176.519 -0.070 0.000 1.253 64 W CA -0.608 56.714 57.345 -0.039 0.000 1.180 64 W CB 1.014 30.380 29.460 -0.157 0.000 1.445 64 W HN 0.658 nan 8.180 nan 0.000 0.573 65 E N 0.965 121.170 120.200 0.008 0.000 2.446 65 E HA 0.507 4.897 4.350 0.067 0.000 0.276 65 E C -1.338 175.088 176.600 -0.290 0.000 0.969 65 E CA -1.169 55.160 56.400 -0.119 0.000 0.800 65 E CB 2.005 31.627 29.700 -0.130 0.000 1.341 65 E HN 0.536 nan 8.360 nan 0.000 0.460 66 N N -0.809 117.591 118.700 -0.499 0.000 2.284 66 N HA 0.592 5.373 4.740 0.067 0.000 0.289 66 N C -1.553 173.579 175.510 -0.630 0.000 1.179 66 N CA -1.066 51.453 53.050 -0.885 0.000 0.774 66 N CB 1.658 39.066 38.487 -1.799 0.000 1.548 66 N HN 0.183 nan 8.380 nan 0.000 0.473 67 K N 0.854 120.904 120.400 -0.582 0.000 2.425 67 K HA 0.351 4.711 4.320 0.067 0.000 0.259 67 K C -1.004 175.322 176.600 -0.456 0.000 0.978 67 K CA -0.278 55.748 56.287 -0.434 0.000 0.883 67 K CB 0.202 32.530 32.500 -0.286 0.000 1.110 67 K HN 0.648 nan 8.250 nan 0.000 0.436 68 D N 4.451 124.533 120.400 -0.531 0.000 2.983 68 D HA -0.244 4.436 4.640 0.067 0.000 0.225 68 D C -0.519 175.571 176.300 -0.350 0.000 1.174 68 D CA 1.335 55.062 54.000 -0.455 0.000 0.831 68 D CB -1.347 39.331 40.800 -0.204 0.000 1.104 68 D HN 0.720 nan 8.370 nan 0.000 0.421 69 F N -2.333 117.493 119.950 -0.207 0.000 3.034 69 F HA -0.319 4.247 4.527 0.066 0.000 0.286 69 F C 1.584 177.451 175.800 0.111 0.000 0.804 69 F CA 1.410 59.385 58.000 -0.041 0.000 1.161 69 F CB -2.145 36.961 39.000 0.177 0.000 1.317 69 F HN 0.223 nan 8.300 nan 0.000 0.453 70 K N -1.121 119.263 120.400 -0.027 0.000 2.462 70 K HA 0.410 4.770 4.320 0.067 0.000 0.201 70 K C 0.077 176.680 176.600 0.005 0.000 1.268 70 K CA 0.582 56.897 56.287 0.048 0.000 0.933 70 K CB 1.318 33.813 32.500 -0.008 0.000 1.162 70 K HN -0.011 nan 8.250 nan 0.000 0.527 71 V N 1.780 121.589 119.914 -0.176 0.000 2.378 71 V HA 0.276 4.436 4.120 0.067 0.000 0.288 71 V C -1.530 174.389 176.094 -0.292 0.000 1.016 71 V CA -0.709 61.508 62.300 -0.138 0.000 0.840 71 V CB 0.775 32.511 31.823 -0.145 0.000 0.994 71 V HN 0.169 nan 8.190 nan 0.000 0.431 72 W N 2.589 123.821 121.300 -0.113 0.000 2.417 72 W HA 0.630 5.330 4.660 0.065 0.000 0.315 72 W C 0.249 176.564 176.519 -0.341 0.000 1.045 72 W CA -0.391 56.855 57.345 -0.164 0.000 1.221 72 W CB 1.911 31.440 29.460 0.114 0.000 1.309 72 W HN 0.374 nan 8.180 nan 0.000 0.453 73 T N 4.442 118.793 114.554 -0.338 0.000 2.770 73 T HA 0.472 4.862 4.350 0.067 0.000 0.283 73 T C -1.033 173.322 174.700 -0.575 0.000 0.988 73 T CA -0.493 61.384 62.100 -0.371 0.000 0.957 73 T CB 0.284 68.978 68.868 -0.290 0.000 0.930 73 T HN -0.037 nan 8.240 nan 0.000 0.443 74 F N 2.974 122.871 119.950 -0.089 0.000 2.411 74 F HA 0.326 4.892 4.527 0.064 0.000 0.352 74 F C 0.947 176.658 175.800 -0.148 0.000 1.123 74 F CA -0.990 57.009 58.000 -0.002 0.000 1.044 74 F CB 1.007 40.049 39.000 0.070 0.000 1.135 74 F HN 0.501 nan 8.300 nan 0.000 0.461 75 H N 5.463 124.699 119.070 0.276 0.000 2.761 75 H HA 0.316 4.911 4.556 0.066 0.000 0.284 75 H C -0.229 175.178 175.328 0.133 0.000 1.105 75 H CA -0.377 55.769 56.048 0.163 0.000 1.352 75 H CB 0.782 30.598 29.762 0.090 0.000 1.423 75 H HN 0.460 nan 8.280 nan 0.000 0.464 76 L N 4.164 125.500 121.223 0.189 0.000 2.331 76 L HA 0.266 4.647 4.340 0.067 0.000 0.278 76 L C 1.164 178.019 176.870 -0.024 0.000 1.106 76 L CA -0.721 54.166 54.840 0.078 0.000 0.824 76 L CB 0.629 42.752 42.059 0.108 0.000 1.142 76 L HN 0.479 nan 8.230 nan 0.000 0.443 77 R N 2.341 122.746 120.500 -0.159 0.000 2.585 77 R HA 0.025 4.405 4.340 0.067 0.000 0.275 77 R C 0.236 176.359 176.300 -0.295 0.000 1.018 77 R CA -0.251 55.685 56.100 -0.273 0.000 1.072 77 R CB 0.682 30.684 30.300 -0.497 0.000 0.953 77 R HN 0.655 nan 8.270 nan 0.000 0.419 78 E N 1.762 121.755 120.200 -0.345 0.000 2.204 78 E HA -0.175 4.215 4.350 0.067 0.000 0.194 78 E C 0.574 177.039 176.600 -0.226 0.000 0.989 78 E CA 1.275 57.398 56.400 -0.462 0.000 0.824 78 E CB -0.020 29.465 29.700 -0.357 0.000 0.756 78 E HN 0.761 nan 8.360 nan 0.000 0.477 79 N N 0.884 119.491 118.700 -0.155 0.000 2.313 79 N HA 0.055 4.835 4.740 0.067 0.000 0.207 79 N C -0.207 175.296 175.510 -0.012 0.000 1.141 79 N CA 0.013 53.033 53.050 -0.049 0.000 0.830 79 N CB 0.066 38.547 38.487 -0.010 0.000 1.008 79 N HN -0.090 nan 8.380 nan 0.000 0.481 80 A N 0.750 123.526 122.820 -0.073 0.000 2.492 80 A HA 0.362 4.722 4.320 0.067 0.000 0.254 80 A C 0.070 177.679 177.584 0.042 0.000 1.091 80 A CA -0.011 52.020 52.037 -0.009 0.000 0.768 80 A CB 0.218 19.181 19.000 -0.062 0.000 1.028 80 A HN 0.374 nan 8.150 nan 0.000 0.498 81 K N 1.374 121.817 120.400 0.072 0.000 2.482 81 K HA 0.416 4.776 4.320 0.067 0.000 0.257 81 K C -1.261 175.361 176.600 0.038 0.000 0.969 81 K CA -0.524 55.816 56.287 0.088 0.000 0.842 81 K CB 1.643 34.232 32.500 0.148 0.000 1.359 81 K HN 0.758 nan 8.250 nan 0.000 0.441 82 W N 0.404 121.791 121.300 0.145 0.000 2.089 82 W HA 0.034 4.736 4.660 0.070 0.000 0.362 82 W C 1.699 178.281 176.519 0.106 0.000 1.362 82 W CA -0.067 57.355 57.345 0.130 0.000 1.460 82 W CB 0.682 30.209 29.460 0.113 0.000 1.204 82 W HN 0.731 nan 8.180 nan 0.000 0.657 83 S N -0.545 115.384 115.700 0.382 0.000 2.474 83 S HA -0.215 4.295 4.470 0.067 0.000 0.235 83 S C 0.904 175.617 174.600 0.188 0.000 0.997 83 S CA 1.369 59.702 58.200 0.221 0.000 0.949 83 S CB -0.495 62.806 63.200 0.168 0.000 0.766 83 S HN 0.606 nan 8.310 nan 0.000 0.517 84 D N 0.311 120.838 120.400 0.212 0.000 2.328 84 D HA 0.290 4.970 4.640 0.067 0.000 0.226 84 D C 1.370 177.757 176.300 0.146 0.000 1.066 84 D CA 0.465 54.552 54.000 0.144 0.000 0.861 84 D CB -0.602 40.262 40.800 0.106 0.000 0.912 84 D HN 0.508 nan 8.370 nan 0.000 0.521 85 G N 0.172 109.083 108.800 0.185 0.000 2.199 85 G HA2 -0.282 3.718 3.960 0.067 0.000 0.254 85 G HA3 -0.282 3.718 3.960 0.067 0.000 0.254 85 G C 0.530 175.542 174.900 0.187 0.000 0.982 85 G CA 0.498 45.695 45.100 0.162 0.000 0.632 85 G HN 0.792 nan 8.290 nan 0.000 0.529 86 T N -0.253 114.443 114.554 0.238 0.000 2.904 86 T HA 0.600 4.990 4.350 0.067 0.000 0.290 86 T C -2.225 172.693 174.700 0.362 0.000 1.018 86 T CA -1.401 60.849 62.100 0.250 0.000 1.075 86 T CB 2.090 71.071 68.868 0.188 0.000 0.986 86 T HN 0.072 nan 8.240 nan 0.000 0.523 87 P HA 0.220 nan 4.420 nan 0.000 0.269 87 P C -0.676 176.842 177.300 0.363 0.000 1.209 87 P CA -0.488 62.778 63.100 0.277 0.000 0.776 87 P CB 0.391 32.243 31.700 0.253 0.000 0.876 88 V N 3.181 123.205 119.914 0.183 0.000 2.432 88 V HA 0.357 4.517 4.120 0.067 0.000 0.275 88 V C 0.830 177.066 176.094 0.236 0.000 1.043 88 V CA 0.140 62.502 62.300 0.103 0.000 0.925 88 V CB 0.680 32.402 31.823 -0.170 0.000 0.985 88 V HN 0.729 nan 8.190 nan 0.000 0.466 89 T N 1.867 116.590 114.554 0.282 0.000 2.883 89 T HA 0.674 5.064 4.350 0.067 0.000 0.284 89 T C 1.118 175.939 174.700 0.201 0.000 1.041 89 T CA -0.056 62.181 62.100 0.228 0.000 1.007 89 T CB 1.913 70.919 68.868 0.230 0.000 1.220 89 T HN 0.576 nan 8.240 nan 0.000 0.552 90 A N -0.194 122.649 122.820 0.038 0.000 2.019 90 A HA -0.062 4.298 4.320 0.067 0.000 0.219 90 A C 2.059 179.623 177.584 -0.034 0.000 1.164 90 A CA 1.131 53.171 52.037 0.004 0.000 0.644 90 A CB -1.244 17.746 19.000 -0.016 0.000 0.805 90 A HN 0.936 nan 8.150 nan 0.000 0.449 91 H N 0.019 119.188 119.070 0.165 0.000 2.462 91 H HA -0.076 4.521 4.556 0.067 0.000 0.292 91 H C 1.176 176.591 175.328 0.146 0.000 1.049 91 H CA 1.205 57.343 56.048 0.151 0.000 1.334 91 H CB -0.206 29.616 29.762 0.101 0.000 1.404 91 H HN 0.473 nan 8.280 nan 0.000 0.544 92 D N 0.835 121.364 120.400 0.216 0.000 2.104 92 D HA -0.136 4.544 4.640 0.067 0.000 0.194 92 D C 2.002 178.282 176.300 -0.033 0.000 0.994 92 D CA 0.922 55.005 54.000 0.138 0.000 0.830 92 D CB -0.436 40.463 40.800 0.165 0.000 0.959 92 D HN 0.265 nan 8.370 nan 0.000 0.452 93 F N 0.814 120.654 119.950 -0.185 0.000 2.134 93 F HA -0.156 4.410 4.527 0.066 0.000 0.299 93 F C 2.576 178.170 175.800 -0.342 0.000 1.097 93 F CA 0.461 58.110 58.000 -0.586 0.000 1.264 93 F CB -0.665 37.300 39.000 -1.724 0.000 1.001 93 F HN -0.180 nan 8.300 nan 0.000 0.479 94 V N -0.547 119.451 119.914 0.140 0.000 2.255 94 V HA -0.349 3.811 4.120 0.067 0.000 0.247 94 V C 2.090 178.339 176.094 0.258 0.000 1.051 94 V CA 2.180 64.667 62.300 0.312 0.000 1.018 94 V CB -0.918 31.097 31.823 0.321 0.000 0.641 94 V HN 0.420 nan 8.190 nan 0.000 0.445 95 Y N 1.393 121.774 120.300 0.135 0.000 2.097 95 Y HA -0.287 4.303 4.550 0.066 0.000 0.282 95 Y C 2.756 178.739 175.900 0.138 0.000 1.152 95 Y CA 2.032 60.196 58.100 0.106 0.000 1.136 95 Y CB -0.649 37.845 38.460 0.057 0.000 0.975 95 Y HN 0.207 nan 8.280 nan 0.000 0.498 96 S N -0.276 115.452 115.700 0.048 0.000 2.353 96 S HA -0.233 4.277 4.470 0.067 0.000 0.222 96 S C 1.538 176.284 174.600 0.243 0.000 1.035 96 S CA 1.663 59.925 58.200 0.103 0.000 1.025 96 S CB -0.774 62.556 63.200 0.218 0.000 0.902 96 S HN 0.679 nan 8.310 nan 0.000 0.440 97 W N 2.138 123.466 121.300 0.047 0.000 2.425 97 W HA 0.047 4.745 4.660 0.064 0.000 0.277 97 W C 2.385 178.877 176.519 -0.045 0.000 1.231 97 W CA -0.054 57.325 57.345 0.056 0.000 1.248 97 W CB -1.080 28.519 29.460 0.232 0.000 1.117 97 W HN 0.448 nan 8.180 nan 0.000 0.568 98 Q N -0.178 119.711 119.800 0.149 0.000 2.083 98 Q HA -0.152 4.229 4.340 0.067 0.000 0.198 98 Q C 2.302 178.224 176.000 -0.131 0.000 0.969 98 Q CA 1.463 57.279 55.803 0.022 0.000 0.838 98 Q CB -0.409 28.342 28.738 0.020 0.000 0.900 98 Q HN 0.234 nan 8.270 nan 0.000 0.436 99 R N 0.583 120.902 120.500 -0.303 0.000 2.096 99 R HA -0.163 4.217 4.340 0.067 0.000 0.235 99 R C 2.174 178.201 176.300 -0.455 0.000 1.127 99 R CA 0.891 56.767 56.100 -0.373 0.000 0.968 99 R CB -0.190 29.832 30.300 -0.462 0.000 0.861 99 R HN 0.214 nan 8.270 nan 0.000 0.440 100 L N 0.519 121.344 121.223 -0.663 0.000 2.083 100 L HA -0.041 4.339 4.340 0.067 0.000 0.209 100 L C 2.159 178.877 176.870 -0.253 0.000 1.083 100 L CA 2.144 56.627 54.840 -0.596 0.000 0.752 100 L CB -0.557 41.207 42.059 -0.491 0.000 0.899 100 L HN 0.230 nan 8.230 nan 0.000 0.433 101 A N -1.351 121.374 122.820 -0.157 0.000 1.968 101 A HA -0.127 4.233 4.320 0.067 0.000 0.217 101 A C 1.055 178.596 177.584 -0.072 0.000 1.169 101 A CA 0.747 52.736 52.037 -0.081 0.000 0.638 101 A CB -0.756 18.232 19.000 -0.018 0.000 0.812 101 A HN 0.507 nan 8.150 nan 0.000 0.446 102 D N -0.025 120.326 120.400 -0.082 0.000 2.434 102 D HA 0.114 4.794 4.640 0.067 0.000 0.252 102 D C -1.553 174.717 176.300 -0.050 0.000 1.185 102 D CA -1.847 52.119 54.000 -0.056 0.000 0.886 102 D CB 1.056 41.821 40.800 -0.060 0.000 1.148 102 D HN 0.032 nan 8.370 nan 0.000 0.483 103 P HA -0.127 nan 4.420 nan 0.000 0.218 103 P C 0.799 178.087 177.300 -0.020 0.000 1.148 103 P CA 0.839 63.924 63.100 -0.026 0.000 0.822 103 P CB 0.276 31.967 31.700 -0.016 0.000 0.784 104 N N -1.141 117.551 118.700 -0.013 0.000 2.381 104 N HA -0.066 4.714 4.740 0.067 0.000 0.182 104 N C 1.431 176.942 175.510 0.001 0.000 1.025 104 N CA 1.231 54.280 53.050 -0.002 0.000 0.888 104 N CB -0.974 37.516 38.487 0.006 0.000 0.965 104 N HN 0.205 nan 8.380 nan 0.000 0.438 105 T N 0.503 115.050 114.554 -0.012 0.000 2.951 105 T HA 0.117 4.507 4.350 0.067 0.000 0.268 105 T C 1.039 175.741 174.700 0.003 0.000 1.073 105 T CA 0.819 62.921 62.100 0.004 0.000 1.134 105 T CB -0.195 68.655 68.868 -0.031 0.000 0.884 105 T HN 0.378 nan 8.240 nan 0.000 0.479 106 A N 1.646 124.454 122.820 -0.020 0.000 2.739 106 A HA -0.145 4.215 4.320 0.067 0.000 0.296 106 A C 0.873 178.429 177.584 -0.047 0.000 1.488 106 A CA 0.620 52.635 52.037 -0.036 0.000 0.746 106 A CB -2.253 16.728 19.000 -0.031 0.000 1.047 106 A HN 0.490 nan 8.150 nan 0.000 0.477 107 S N 0.336 116.014 115.700 -0.037 0.000 2.549 107 S HA 0.456 4.967 4.470 0.067 0.000 0.279 107 S C -0.060 174.506 174.600 -0.058 0.000 1.321 107 S CA -0.654 57.539 58.200 -0.011 0.000 1.054 107 S CB 0.614 63.823 63.200 0.014 0.000 0.899 107 S HN 0.449 nan 8.310 nan 0.000 0.497 108 P HA -0.059 nan 4.420 nan 0.000 0.221 108 P C 0.165 177.388 177.300 -0.128 0.000 1.150 108 P CA 1.119 64.117 63.100 -0.170 0.000 0.800 108 P CB -0.021 31.604 31.700 -0.126 0.000 0.787 109 Y N -0.476 119.816 120.300 -0.014 0.000 2.625 109 Y HA 0.416 5.007 4.550 0.068 0.000 0.285 109 Y C 2.246 178.094 175.900 -0.086 0.000 1.168 109 Y CA -0.276 57.812 58.100 -0.021 0.000 1.250 109 Y CB -0.635 37.818 38.460 -0.012 0.000 1.130 109 Y HN -0.059 nan 8.280 nan 0.000 0.526 110 A N -0.622 122.193 122.820 -0.009 0.000 1.917 110 A HA -0.223 4.137 4.320 0.067 0.000 0.219 110 A C 2.318 179.826 177.584 -0.128 0.000 1.182 110 A CA 2.336 54.331 52.037 -0.070 0.000 0.633 110 A CB -0.715 18.239 19.000 -0.077 0.000 0.819 110 A HN 0.349 nan 8.150 nan 0.000 0.448 111 S N -1.864 113.717 115.700 -0.200 0.000 2.547 111 S HA -0.067 4.443 4.470 0.067 0.000 0.235 111 S C 1.481 175.556 174.600 -0.876 0.000 0.980 111 S CA 0.692 58.649 58.200 -0.405 0.000 0.941 111 S CB -0.500 62.507 63.200 -0.323 0.000 0.763 111 S HN 0.627 nan 8.310 nan 0.000 0.532 112 Y N 2.315 122.190 120.300 -0.709 0.000 2.256 112 Y HA -0.073 4.516 4.550 0.065 0.000 0.288 112 Y C 1.668 177.303 175.900 -0.441 0.000 1.155 112 Y CA 1.043 58.764 58.100 -0.631 0.000 1.203 112 Y CB -0.336 37.999 38.460 -0.209 0.000 0.980 112 Y HN 0.223 nan 8.280 nan 0.000 0.530 113 L N -0.668 120.390 121.223 -0.276 0.000 2.291 113 L HA -0.190 4.190 4.340 0.067 0.000 0.214 113 L C 2.176 178.918 176.870 -0.212 0.000 1.120 113 L CA 0.961 55.674 54.840 -0.213 0.000 0.799 113 L CB -0.454 41.531 42.059 -0.124 0.000 0.925 113 L HN 0.243 nan 8.230 nan 0.000 0.446 114 Q N -0.964 118.671 119.800 -0.275 0.000 2.123 114 Q HA -0.160 4.220 4.340 0.067 0.000 0.199 114 Q C 2.029 177.813 176.000 -0.359 0.000 0.966 114 Q CA 1.282 56.934 55.803 -0.251 0.000 0.845 114 Q CB -0.087 28.569 28.738 -0.136 0.000 0.907 114 Q HN 0.441 nan 8.270 nan 0.000 0.439 115 Y N -0.194 119.919 120.300 -0.312 0.000 2.242 115 Y HA -0.014 4.575 4.550 0.066 0.000 0.291 115 Y C 2.382 178.077 175.900 -0.341 0.000 1.137 115 Y CA 0.987 58.909 58.100 -0.298 0.000 1.181 115 Y CB -0.995 37.364 38.460 -0.168 0.000 0.989 115 Y HN 0.122 nan 8.280 nan 0.000 0.527 116 G N -2.030 106.660 108.800 -0.184 0.000 2.880 116 G HA2 -0.071 3.929 3.960 0.067 0.000 0.209 116 G HA3 -0.071 3.929 3.960 0.067 0.000 0.209 116 G C 0.030 174.946 174.900 0.025 0.000 1.157 116 G CA 0.306 45.420 45.100 0.023 0.000 0.779 116 G HN 0.596 nan 8.290 nan 0.000 0.539 117 H N -1.238 117.835 119.070 0.006 0.000 2.839 117 H HA -0.130 4.465 4.556 0.066 0.000 0.298 117 H C 0.174 175.480 175.328 -0.037 0.000 1.224 117 H CA 0.581 56.623 56.048 -0.009 0.000 1.144 117 H CB -1.939 27.816 29.762 -0.012 0.000 1.372 117 H HN 0.297 nan 8.280 nan 0.000 0.408 118 I N 0.813 121.404 120.570 0.034 0.000 2.710 118 I HA 0.100 4.310 4.170 0.067 0.000 0.286 118 I C 1.416 177.569 176.117 0.060 0.000 1.181 118 I CA 0.849 62.178 61.300 0.049 0.000 1.430 118 I CB 0.532 38.610 38.000 0.130 0.000 1.367 118 I HN 0.398 nan 8.210 nan 0.000 0.577 119 A N 5.624 128.474 122.820 0.050 0.000 2.540 119 A HA 0.140 4.500 4.320 0.067 0.000 0.239 119 A C 1.094 178.707 177.584 0.049 0.000 1.061 119 A CA 0.096 52.161 52.037 0.046 0.000 0.758 119 A CB -0.284 18.734 19.000 0.030 0.000 0.991 119 A HN 0.909 nan 8.150 nan 0.000 0.502 120 N N -0.508 118.218 118.700 0.044 0.000 2.965 120 N HA -0.217 4.563 4.740 0.067 0.000 0.232 120 N C 0.574 176.105 175.510 0.035 0.000 0.913 120 N CA 1.213 54.286 53.050 0.038 0.000 0.981 120 N CB -1.529 36.980 38.487 0.037 0.000 1.077 120 N HN 0.820 nan 8.380 nan 0.000 0.589 121 I N 1.710 122.301 120.570 0.036 0.000 2.226 121 I HA -0.173 4.037 4.170 0.067 0.000 0.245 121 I C 1.640 177.764 176.117 0.011 0.000 1.100 121 I CA 1.876 63.187 61.300 0.018 0.000 1.374 121 I CB -0.138 37.861 38.000 -0.001 0.000 1.057 121 I HN 0.044 nan 8.210 nan 0.000 0.413 122 D N 0.781 121.193 120.400 0.020 0.000 2.104 122 D HA -0.204 4.476 4.640 0.067 0.000 0.194 122 D C 1.854 178.163 176.300 0.015 0.000 0.994 122 D CA 1.597 55.609 54.000 0.020 0.000 0.830 122 D CB -0.459 40.361 40.800 0.034 0.000 0.959 122 D HN 0.399 nan 8.370 nan 0.000 0.452 123 D N -0.145 120.267 120.400 0.019 0.000 2.144 123 D HA -0.059 4.621 4.640 0.067 0.000 0.199 123 D C 2.259 178.566 176.300 0.012 0.000 0.984 123 D CA 0.308 54.317 54.000 0.016 0.000 0.834 123 D CB -0.152 40.660 40.800 0.019 0.000 0.955 123 D HN 0.266 nan 8.370 nan 0.000 0.465 124 I N 0.393 120.970 120.570 0.011 0.000 2.163 124 I HA -0.204 4.006 4.170 0.067 0.000 0.240 124 I C 2.342 178.457 176.117 -0.002 0.000 1.081 124 I CA 0.660 61.964 61.300 0.007 0.000 1.353 124 I CB -0.048 37.958 38.000 0.010 0.000 1.054 124 I HN -0.064 nan 8.210 nan 0.000 0.407 125 I N 0.777 121.343 120.570 -0.008 0.000 2.208 125 I HA -0.291 3.919 4.170 0.067 0.000 0.245 125 I C 2.501 178.613 176.117 -0.007 0.000 1.097 125 I CA 1.393 62.684 61.300 -0.015 0.000 1.363 125 I CB -0.395 37.592 38.000 -0.021 0.000 1.051 125 I HN 0.187 nan 8.210 nan 0.000 0.413 126 A N 0.199 123.019 122.820 -0.000 0.000 2.239 126 A HA 0.182 4.543 4.320 0.067 0.000 0.209 126 A C 1.921 179.507 177.584 0.004 0.000 1.171 126 A CA 0.913 52.952 52.037 0.003 0.000 0.768 126 A CB -0.796 18.208 19.000 0.008 0.000 0.790 126 A HN 0.618 nan 8.150 nan 0.000 0.478 127 G N -0.674 108.128 108.800 0.003 0.000 2.148 127 G HA2 -0.311 3.689 3.960 0.067 0.000 0.254 127 G HA3 -0.311 3.689 3.960 0.067 0.000 0.254 127 G C 0.876 175.781 174.900 0.007 0.000 0.981 127 G CA 0.843 45.945 45.100 0.004 0.000 0.670 127 G HN 0.578 nan 8.290 nan 0.000 0.528 128 K N -0.443 119.962 120.400 0.008 0.000 2.262 128 K HA 0.134 4.494 4.320 0.067 0.000 0.200 128 K C 0.980 177.587 176.600 0.012 0.000 1.049 128 K CA 0.736 57.029 56.287 0.010 0.000 0.979 128 K CB 0.233 32.739 32.500 0.011 0.000 0.773 128 K HN 0.339 nan 8.250 nan 0.000 0.474 129 K N 1.146 121.554 120.400 0.013 0.000 2.426 129 K HA 0.309 4.669 4.320 0.067 0.000 0.251 129 K C -2.767 173.843 176.600 0.016 0.000 0.941 129 K CA -2.220 54.077 56.287 0.016 0.000 0.808 129 K CB 2.114 34.626 32.500 0.019 0.000 1.265 129 K HN -0.169 nan 8.250 nan 0.000 0.432 130 P HA 0.029 nan 4.420 nan 0.000 0.274 130 P C -0.019 177.295 177.300 0.024 0.000 1.237 130 P CA -0.108 63.004 63.100 0.020 0.000 0.793 130 P CB 1.009 32.723 31.700 0.023 0.000 0.977 131 A N 1.946 124.779 122.820 0.022 0.000 2.019 131 A HA -0.139 4.221 4.320 0.067 0.000 0.219 131 A C 1.944 179.556 177.584 0.047 0.000 1.164 131 A CA 2.198 54.250 52.037 0.025 0.000 0.644 131 A CB -1.944 17.059 19.000 0.005 0.000 0.805 131 A HN 0.689 nan 8.150 nan 0.000 0.449 132 T N -2.240 112.344 114.554 0.050 0.000 2.977 132 T HA -0.121 4.269 4.350 0.067 0.000 0.271 132 T C 0.843 175.579 174.700 0.059 0.000 1.105 132 T CA 1.445 63.583 62.100 0.063 0.000 1.116 132 T CB -0.417 68.486 68.868 0.059 0.000 0.878 132 T HN 0.350 nan 8.240 nan 0.000 0.509 133 D N 0.674 121.103 120.400 0.048 0.000 2.363 133 D HA 0.213 4.893 4.640 0.067 0.000 0.226 133 D C 0.479 176.811 176.300 0.054 0.000 1.020 133 D CA -0.165 53.862 54.000 0.045 0.000 0.892 133 D CB -0.409 40.412 40.800 0.035 0.000 0.900 133 D HN 0.360 nan 8.370 nan 0.000 0.531 134 L N 0.468 121.734 121.223 0.071 0.000 2.483 134 L HA 0.243 4.623 4.340 0.067 0.000 0.276 134 L C 1.294 178.217 176.870 0.089 0.000 1.213 134 L CA 0.157 55.051 54.840 0.090 0.000 0.843 134 L CB 0.790 42.927 42.059 0.129 0.000 1.107 134 L HN 0.024 nan 8.230 nan 0.000 0.487 135 G N 5.081 113.930 108.800 0.083 0.000 3.263 135 G HA2 0.388 4.388 3.960 0.067 0.000 0.246 135 G HA3 0.388 4.388 3.960 0.067 0.000 0.246 135 G C -0.390 174.525 174.900 0.025 0.000 0.982 135 G CA 0.376 45.506 45.100 0.050 0.000 1.897 135 G HN 0.738 nan 8.290 nan 0.000 0.624 136 V N -2.030 117.898 119.914 0.022 0.000 2.735 136 V HA 0.949 5.109 4.120 0.067 0.000 0.310 136 V C -0.633 175.420 176.094 -0.068 0.000 1.061 136 V CA -1.411 60.825 62.300 -0.106 0.000 0.913 136 V CB 1.973 33.800 31.823 0.006 0.000 1.005 136 V HN 0.475 nan 8.190 nan 0.000 0.428 137 K N 2.842 123.138 120.400 -0.172 0.000 2.532 137 K HA 0.889 5.249 4.320 0.067 0.000 0.265 137 K C -0.964 175.632 176.600 -0.008 0.000 0.948 137 K CA -0.616 55.656 56.287 -0.024 0.000 0.842 137 K CB 2.483 34.978 32.500 -0.008 0.000 1.392 137 K HN 1.183 nan 8.250 nan 0.000 0.436 138 A N 2.802 125.664 122.820 0.070 0.000 2.252 138 A HA 0.380 4.740 4.320 0.067 0.000 0.309 138 A C 0.631 178.219 177.584 0.006 0.000 1.285 138 A CA -0.901 51.133 52.037 -0.005 0.000 0.900 138 A CB -0.153 18.656 19.000 -0.318 0.000 1.157 138 A HN 0.792 nan 8.150 nan 0.000 0.536 139 L N 1.031 122.253 121.223 -0.001 0.000 2.270 139 L HA 0.133 4.513 4.340 0.067 0.000 0.210 139 L C 0.460 177.348 176.870 0.029 0.000 1.104 139 L CA 0.856 55.706 54.840 0.016 0.000 0.804 139 L CB -0.406 41.659 42.059 0.010 0.000 0.937 139 L HN 0.938 nan 8.230 nan 0.000 0.450 140 D N -4.574 115.826 120.400 -0.000 0.000 2.851 140 D HA 0.055 4.735 4.640 0.067 0.000 0.339 140 D C -0.050 176.180 176.300 -0.117 0.000 1.347 140 D CA -0.616 53.382 54.000 -0.003 0.000 0.888 140 D CB 0.187 40.995 40.800 0.013 0.000 1.431 140 D HN -0.345 nan 8.370 nan 0.000 0.509 141 D N -1.496 118.806 120.400 -0.164 0.000 2.218 141 D HA -0.088 4.592 4.640 0.067 0.000 0.204 141 D C 0.505 176.526 176.300 -0.465 0.000 0.976 141 D CA 1.253 55.053 54.000 -0.334 0.000 0.853 141 D CB -0.071 40.469 40.800 -0.434 0.000 0.939 141 D HN 0.389 nan 8.370 nan 0.000 0.481 142 H N -1.229 117.875 119.070 0.057 0.000 2.512 142 H HA 0.320 4.917 4.556 0.067 0.000 0.276 142 H C -0.207 175.171 175.328 0.084 0.000 1.126 142 H CA 0.064 56.151 56.048 0.066 0.000 1.060 142 H CB 0.314 30.117 29.762 0.068 0.000 1.646 142 H HN -0.139 nan 8.280 nan 0.000 0.571 143 T N 1.411 116.030 114.554 0.108 0.000 3.050 143 T HA 0.198 4.588 4.350 0.067 0.000 0.310 143 T C -1.151 173.612 174.700 0.105 0.000 0.978 143 T CA -0.528 61.633 62.100 0.102 0.000 1.013 143 T CB 1.152 70.074 68.868 0.089 0.000 1.000 143 T HN 0.057 nan 8.240 nan 0.000 0.447 144 F N 3.036 122.956 119.950 -0.049 0.000 2.427 144 F HA 0.585 5.152 4.527 0.066 0.000 0.346 144 F C 0.080 175.906 175.800 0.043 0.000 1.120 144 F CA -1.130 56.834 58.000 -0.059 0.000 1.033 144 F CB 1.019 39.906 39.000 -0.188 0.000 1.126 144 F HN 0.505 nan 8.300 nan 0.000 0.462 145 E N 5.785 125.740 120.200 -0.409 0.000 2.176 145 E HA 0.552 4.942 4.350 0.067 0.000 0.267 145 E C -1.850 174.514 176.600 -0.393 0.000 0.893 145 E CA -0.683 55.546 56.400 -0.284 0.000 0.761 145 E CB 1.809 31.411 29.700 -0.163 0.000 1.133 145 E HN 0.511 nan 8.360 nan 0.000 0.409 146 V N 3.499 123.323 119.914 -0.149 0.000 2.495 146 V HA 0.377 4.537 4.120 0.067 0.000 0.298 146 V C -0.211 175.886 176.094 0.005 0.000 1.031 146 V CA -0.619 61.632 62.300 -0.082 0.000 0.871 146 V CB 2.019 33.957 31.823 0.192 0.000 0.988 146 V HN 0.717 nan 8.190 nan 0.000 0.432 147 T N 6.347 120.888 114.554 -0.021 0.000 2.786 147 T HA 0.623 5.013 4.350 0.067 0.000 0.283 147 T C -0.313 174.377 174.700 -0.016 0.000 0.992 147 T CA -0.273 61.820 62.100 -0.013 0.000 0.954 147 T CB 0.668 69.524 68.868 -0.021 0.000 0.934 147 T HN 0.347 nan 8.240 nan 0.000 0.440 148 L N 2.106 123.316 121.223 -0.021 0.000 2.375 148 L HA 0.446 4.826 4.340 0.067 0.000 0.268 148 L C 1.680 178.555 176.870 0.009 0.000 1.058 148 L CA -0.820 54.005 54.840 -0.026 0.000 0.803 148 L CB 1.281 43.306 42.059 -0.057 0.000 1.212 148 L HN 0.718 nan 8.230 nan 0.000 0.451 149 S N -0.677 115.041 115.700 0.030 0.000 2.562 149 S HA 0.040 4.550 4.470 0.067 0.000 0.221 149 S C 0.224 174.816 174.600 -0.014 0.000 0.975 149 S CA -0.052 58.158 58.200 0.018 0.000 0.918 149 S CB -0.350 62.877 63.200 0.044 0.000 0.772 149 S HN 0.791 nan 8.310 nan 0.000 0.531 150 E N -0.640 119.542 120.200 -0.031 0.000 2.416 150 E HA 0.453 4.843 4.350 0.067 0.000 0.280 150 E C -3.573 173.022 176.600 -0.009 0.000 1.055 150 E CA -2.634 53.734 56.400 -0.053 0.000 0.825 150 E CB 0.298 29.915 29.700 -0.139 0.000 1.312 150 E HN -0.038 nan 8.360 nan 0.000 0.452 151 P HA 0.127 nan 4.420 nan 0.000 0.271 151 P C -0.754 176.593 177.300 0.078 0.000 1.226 151 P CA -0.288 62.902 63.100 0.150 0.000 0.765 151 P CB 0.688 32.512 31.700 0.205 0.000 0.835 152 V N 7.133 127.134 119.914 0.145 0.000 2.380 152 V HA 0.171 4.331 4.120 0.067 0.000 0.272 152 V C -1.691 174.386 176.094 -0.029 0.000 1.011 152 V CA -1.264 60.959 62.300 -0.128 0.000 0.826 152 V CB 1.611 33.320 31.823 -0.190 0.000 1.040 152 V HN 0.412 nan 8.190 nan 0.000 0.441 153 P HA -0.122 nan 4.420 nan 0.000 0.220 153 P C 0.924 178.341 177.300 0.195 0.000 1.148 153 P CA 1.255 64.217 63.100 -0.230 0.000 0.803 153 P CB -0.008 31.399 31.700 -0.487 0.000 0.782 154 Y N -4.796 115.574 120.300 0.115 0.000 2.493 154 Y HA 0.334 4.924 4.550 0.066 0.000 0.275 154 Y C 1.726 177.481 175.900 -0.240 0.000 1.183 154 Y CA -1.030 57.053 58.100 -0.029 0.000 1.258 154 Y CB -1.441 37.005 38.460 -0.024 0.000 1.108 154 Y HN -0.202 nan 8.280 nan 0.000 0.521 155 F N 2.532 122.219 119.950 -0.439 0.000 2.087 155 F HA -0.336 4.232 4.527 0.070 0.000 0.299 155 F C 2.398 177.821 175.800 -0.628 0.000 1.100 155 F CA 2.004 59.621 58.000 -0.638 0.000 1.226 155 F CB -0.823 37.644 39.000 -0.889 0.000 0.983 155 F HN 0.319 nan 8.300 nan 0.000 0.479 156 Y N -0.130 119.739 120.300 -0.718 0.000 2.333 156 Y HA -0.080 4.507 4.550 0.062 0.000 0.290 156 Y C 2.038 177.725 175.900 -0.354 0.000 1.144 156 Y CA 1.281 59.042 58.100 -0.566 0.000 1.228 156 Y CB -1.492 36.825 38.460 -0.240 0.000 0.985 156 Y HN 0.036 nan 8.280 nan 0.000 0.542 157 K N 0.175 119.933 120.400 -1.069 0.000 2.211 157 K HA -0.122 4.238 4.320 0.067 0.000 0.204 157 K C 1.656 178.068 176.600 -0.314 0.000 1.047 157 K CA 1.453 57.405 56.287 -0.557 0.000 0.935 157 K CB -0.272 31.993 32.500 -0.392 0.000 0.728 157 K HN 0.285 nan 8.250 nan 0.000 0.452 158 L N 0.664 121.559 121.223 -0.546 0.000 2.201 158 L HA -0.115 4.265 4.340 0.067 0.000 0.212 158 L C 1.736 178.539 176.870 -0.111 0.000 1.105 158 L CA 1.374 55.964 54.840 -0.417 0.000 0.775 158 L CB -0.380 41.200 42.059 -0.798 0.000 0.913 158 L HN 0.139 nan 8.230 nan 0.000 0.440 159 L N -0.634 120.432 121.223 -0.263 0.000 2.622 159 L HA -0.050 4.331 4.340 0.067 0.000 0.233 159 L C 1.931 178.798 176.870 -0.006 0.000 1.156 159 L CA 0.133 54.880 54.840 -0.154 0.000 0.866 159 L CB -0.653 41.218 42.059 -0.313 0.000 0.980 159 L HN 0.255 nan 8.230 nan 0.000 0.448 160 V N -4.903 115.043 119.914 0.053 0.000 3.541 160 V HA 0.019 4.180 4.120 0.067 0.000 0.267 160 V C 1.325 177.472 176.094 0.088 0.000 1.213 160 V CA 0.001 62.368 62.300 0.111 0.000 1.149 160 V CB -0.848 31.066 31.823 0.151 0.000 0.822 160 V HN 0.338 nan 8.190 nan 0.000 0.462 161 H N 1.847 120.889 119.070 -0.048 0.000 2.732 161 H HA 0.209 4.805 4.556 0.066 0.000 0.351 161 H C -1.810 173.370 175.328 -0.245 0.000 1.090 161 H CA -1.155 54.756 56.048 -0.230 0.000 1.431 161 H CB 2.046 31.509 29.762 -0.500 0.000 1.447 161 H HN 0.113 nan 8.280 nan 0.000 0.582 162 P HA -0.166 nan 4.420 nan 0.000 0.218 162 P C 1.549 178.681 177.300 -0.281 0.000 1.148 162 P CA 1.838 64.685 63.100 -0.421 0.000 0.822 162 P CB 0.116 31.517 31.700 -0.498 0.000 0.784 163 S N -0.813 114.711 115.700 -0.292 0.000 2.442 163 S HA -0.104 4.406 4.470 0.067 0.000 0.236 163 S C 1.509 176.093 174.600 -0.027 0.000 1.007 163 S CA 1.415 59.553 58.200 -0.103 0.000 0.965 163 S CB -1.585 61.499 63.200 -0.194 0.000 0.773 163 S HN 0.150 nan 8.310 nan 0.000 0.504 164 V N -1.060 118.821 119.914 -0.055 0.000 3.249 164 V HA 0.433 4.593 4.120 0.067 0.000 0.338 164 V C 0.344 176.663 176.094 0.375 0.000 1.363 164 V CA -0.676 61.642 62.300 0.029 0.000 1.205 164 V CB -0.718 30.987 31.823 -0.197 0.000 1.164 164 V HN 0.260 nan 8.190 nan 0.000 0.458 165 S N 3.187 118.994 115.700 0.178 0.000 2.617 165 S HA 0.493 5.003 4.470 0.067 0.000 0.269 165 S C -2.272 172.348 174.600 0.032 0.000 1.292 165 S CA -0.590 57.703 58.200 0.155 0.000 1.010 165 S CB 1.163 64.413 63.200 0.083 0.000 0.944 165 S HN 0.475 nan 8.310 nan 0.000 0.536 166 P HA 0.294 nan 4.420 nan 0.000 0.278 166 P C -0.913 176.425 177.300 0.063 0.000 1.238 166 P CA -0.424 62.540 63.100 -0.226 0.000 0.794 166 P CB 0.721 32.077 31.700 -0.572 0.000 0.955 167 V N -1.004 118.940 119.914 0.050 0.000 2.769 167 V HA 0.649 4.809 4.120 0.067 0.000 0.312 167 V C -2.650 173.369 176.094 -0.124 0.000 1.061 167 V CA -3.064 59.173 62.300 -0.105 0.000 0.931 167 V CB 1.739 33.280 31.823 -0.470 0.000 1.010 167 V HN 0.356 nan 8.190 nan 0.000 0.433 168 P HA 0.244 nan 4.420 nan 0.000 0.284 168 P C 0.290 177.252 177.300 -0.564 0.000 1.343 168 P CA -0.261 62.379 63.100 -0.767 0.000 0.826 168 P CB 1.385 32.526 31.700 -0.932 0.000 0.956 169 K N 3.695 123.763 120.400 -0.553 0.000 2.044 169 K HA -0.199 4.162 4.320 0.067 0.000 0.210 169 K C 1.823 178.141 176.600 -0.471 0.000 1.049 169 K CA 2.383 58.223 56.287 -0.745 0.000 0.927 169 K CB -0.348 31.369 32.500 -1.305 0.000 0.713 169 K HN 0.410 nan 8.250 nan 0.000 0.443 170 S N 0.462 115.931 115.700 -0.384 0.000 2.359 170 S HA -0.150 4.360 4.470 0.067 0.000 0.224 170 S C 2.266 176.768 174.600 -0.164 0.000 1.035 170 S CA 1.075 59.125 58.200 -0.249 0.000 1.018 170 S CB -0.640 62.440 63.200 -0.201 0.000 0.876 170 S HN 0.453 nan 8.310 nan 0.000 0.448 171 A N 1.527 124.272 122.820 -0.124 0.000 1.902 171 A HA 0.066 4.426 4.320 0.067 0.000 0.217 171 A C 2.466 180.111 177.584 0.102 0.000 1.181 171 A CA 1.656 53.772 52.037 0.133 0.000 0.623 171 A CB -1.215 17.907 19.000 0.203 0.000 0.818 171 A HN 0.460 nan 8.150 nan 0.000 0.443 172 V N -0.117 119.642 119.914 -0.258 0.000 2.287 172 V HA -0.290 3.870 4.120 0.067 0.000 0.248 172 V C 2.467 178.516 176.094 -0.074 0.000 1.053 172 V CA 2.448 64.550 62.300 -0.330 0.000 1.027 172 V CB -0.763 30.768 31.823 -0.485 0.000 0.646 172 V HN 0.659 nan 8.190 nan 0.000 0.447 173 E N -0.529 119.600 120.200 -0.118 0.000 2.106 173 E HA -0.227 4.163 4.350 0.067 0.000 0.192 173 E C 2.303 178.833 176.600 -0.118 0.000 0.984 173 E CA 1.150 57.494 56.400 -0.093 0.000 0.806 173 E CB -0.053 29.569 29.700 -0.130 0.000 0.750 173 E HN 0.498 nan 8.360 nan 0.000 0.458 174 K N -0.409 119.872 120.400 -0.198 0.000 2.116 174 K HA -0.055 4.305 4.320 0.067 0.000 0.203 174 K C 0.951 177.253 176.600 -0.497 0.000 1.052 174 K CA 0.898 56.930 56.287 -0.426 0.000 0.952 174 K CB 0.182 32.275 32.500 -0.679 0.000 0.729 174 K HN 0.051 nan 8.250 nan 0.000 0.446 175 F N -0.028 119.968 119.950 0.078 0.000 2.704 175 F HA 0.297 4.864 4.527 0.067 0.000 0.304 175 F C 1.360 177.248 175.800 0.146 0.000 1.094 175 F CA 0.269 58.339 58.000 0.117 0.000 1.275 175 F CB 0.608 39.705 39.000 0.161 0.000 1.073 175 F HN 0.256 nan 8.300 nan 0.000 0.586 176 G N 1.848 110.811 108.800 0.272 0.000 2.583 176 G HA2 -0.443 3.557 3.960 0.067 0.000 0.292 176 G HA3 -0.443 3.557 3.960 0.067 0.000 0.292 176 G C 0.596 175.714 174.900 0.364 0.000 1.203 176 G CA 0.683 45.929 45.100 0.243 0.000 0.987 176 G HN 0.383 nan 8.290 nan 0.000 0.554 177 D N 0.584 121.138 120.400 0.257 0.000 2.363 177 D HA 0.136 4.816 4.640 0.067 0.000 0.226 177 D C 1.573 177.964 176.300 0.151 0.000 1.020 177 D CA 1.138 55.272 54.000 0.223 0.000 0.892 177 D CB 0.063 40.941 40.800 0.131 0.000 0.900 177 D HN 0.590 nan 8.370 nan 0.000 0.531 178 K N 0.216 120.732 120.400 0.194 0.000 2.373 178 K HA 0.094 4.454 4.320 0.067 0.000 0.202 178 K C 1.218 177.882 176.600 0.107 0.000 1.025 178 K CA -0.369 55.975 56.287 0.095 0.000 1.115 178 K CB 0.003 32.558 32.500 0.093 0.000 0.858 178 K HN 0.331 nan 8.250 nan 0.000 0.525 179 W N 1.540 122.923 121.300 0.137 0.000 2.364 179 W HA -0.180 4.519 4.660 0.065 0.000 0.281 179 W C 0.945 177.508 176.519 0.074 0.000 1.219 179 W CA 1.677 59.098 57.345 0.126 0.000 1.220 179 W CB -1.000 28.571 29.460 0.184 0.000 1.127 179 W HN -0.039 nan 8.180 nan 0.000 0.556 180 T N -0.973 113.278 114.554 -0.504 0.000 3.129 180 T HA 0.022 4.412 4.350 0.067 0.000 0.251 180 T C 0.898 175.550 174.700 -0.080 0.000 1.117 180 T CA 0.014 61.816 62.100 -0.496 0.000 1.034 180 T CB -0.137 68.356 68.868 -0.625 0.000 0.968 180 T HN -0.083 nan 8.240 nan 0.000 0.526 181 Q N 1.923 121.686 119.800 -0.062 0.000 2.432 181 Q HA 0.198 4.578 4.340 0.067 0.000 0.264 181 Q C -1.611 174.380 176.000 -0.015 0.000 1.035 181 Q CA -2.095 53.700 55.803 -0.015 0.000 0.908 181 Q CB 0.980 29.665 28.738 -0.088 0.000 1.280 181 Q HN 0.141 nan 8.270 nan 0.000 0.455 182 P HA -0.122 nan 4.420 nan 0.000 0.217 182 P C 0.526 177.814 177.300 -0.021 0.000 1.150 182 P CA 1.843 64.955 63.100 0.020 0.000 0.832 182 P CB 0.141 31.867 31.700 0.044 0.000 0.787 183 A N -0.928 121.856 122.820 -0.059 0.000 2.168 183 A HA -0.110 4.250 4.320 0.067 0.000 0.215 183 A C 1.791 179.279 177.584 -0.159 0.000 1.152 183 A CA 1.368 53.354 52.037 -0.084 0.000 0.716 183 A CB -0.801 18.150 19.000 -0.082 0.000 0.794 183 A HN 0.152 nan 8.150 nan 0.000 0.465 184 N N -1.201 117.358 118.700 -0.234 0.000 2.397 184 N HA 0.187 4.967 4.740 0.067 0.000 0.190 184 N C 0.501 175.991 175.510 -0.034 0.000 1.099 184 N CA -0.207 52.635 53.050 -0.347 0.000 0.876 184 N CB 0.136 38.140 38.487 -0.805 0.000 1.143 184 N HN 0.489 nan 8.380 nan 0.000 0.468 185 I N 1.846 122.441 120.570 0.041 0.000 2.836 185 I HA 0.001 4.211 4.170 0.067 0.000 0.285 185 I C -0.662 175.582 176.117 0.213 0.000 1.174 185 I CA 0.102 61.527 61.300 0.208 0.000 1.405 185 I CB 0.713 38.767 38.000 0.091 0.000 1.385 185 I HN -0.295 nan 8.210 nan 0.000 0.594 186 V N 5.505 125.614 119.914 0.324 0.000 2.577 186 V HA 0.448 4.608 4.120 0.067 0.000 0.303 186 V C -0.197 176.165 176.094 0.447 0.000 1.042 186 V CA -0.440 62.018 62.300 0.264 0.000 0.872 186 V CB 1.992 33.866 31.823 0.085 0.000 0.998 186 V HN 0.894 nan 8.190 nan 0.000 0.423 187 T N 0.082 114.870 114.554 0.390 0.000 2.906 187 T HA 0.465 4.855 4.350 0.067 0.000 0.295 187 T C 0.145 175.017 174.700 0.288 0.000 1.075 187 T CA -0.645 61.613 62.100 0.264 0.000 1.005 187 T CB 2.098 70.788 68.868 -0.296 0.000 1.136 187 T HN 0.633 nan 8.240 nan 0.000 0.498 188 N N -0.256 118.461 118.700 0.028 0.000 2.170 188 N HA 0.214 4.994 4.740 0.067 0.000 0.222 188 N C 0.652 176.148 175.510 -0.023 0.000 1.218 188 N CA -0.294 52.675 53.050 -0.134 0.000 0.889 188 N CB 0.396 38.470 38.487 -0.688 0.000 1.083 188 N HN 0.812 nan 8.380 nan 0.000 0.520 189 G N 0.116 108.839 108.800 -0.129 0.000 2.509 189 G HA2 0.501 4.501 3.960 0.067 0.000 0.269 189 G HA3 0.501 4.501 3.960 0.067 0.000 0.269 189 G C 0.812 175.336 174.900 -0.626 0.000 1.416 189 G CA 0.035 44.974 45.100 -0.269 0.000 1.052 189 G HN 0.213 nan 8.290 nan 0.000 0.542 190 A N -1.816 120.431 122.820 -0.954 0.000 2.121 190 A HA 0.294 4.654 4.320 0.067 0.000 0.218 190 A C 0.314 177.373 177.584 -0.874 0.000 1.154 190 A CA 0.861 52.239 52.037 -1.098 0.000 0.679 190 A CB -0.341 18.088 19.000 -0.952 0.000 0.795 190 A HN 0.439 nan 8.150 nan 0.000 0.458 191 Y N -0.952 119.206 120.300 -0.237 0.000 2.598 191 Y HA 0.560 5.148 4.550 0.063 0.000 0.340 191 Y C 0.186 176.003 175.900 -0.139 0.000 1.038 191 Y CA -0.978 57.038 58.100 -0.139 0.000 1.100 191 Y CB 1.661 40.056 38.460 -0.109 0.000 1.281 191 Y HN -0.026 nan 8.280 nan 0.000 0.488 192 K N 1.119 121.555 120.400 0.059 0.000 2.350 192 K HA 0.574 4.934 4.320 0.067 0.000 0.241 192 K C -1.769 174.838 176.600 0.011 0.000 0.994 192 K CA -1.243 55.047 56.287 0.005 0.000 0.839 192 K CB 2.300 34.815 32.500 0.025 0.000 1.244 192 K HN 0.379 nan 8.250 nan 0.000 0.443 193 L N 2.234 123.445 121.223 -0.021 0.000 2.281 193 L HA 0.177 4.557 4.340 0.067 0.000 0.285 193 L C 0.973 177.853 176.870 0.016 0.000 1.074 193 L CA 0.548 55.375 54.840 -0.022 0.000 0.817 193 L CB 0.666 42.699 42.059 -0.043 0.000 1.168 193 L HN 0.696 nan 8.230 nan 0.000 0.434 194 K N 3.589 124.004 120.400 0.026 0.000 2.121 194 K HA 0.196 4.556 4.320 0.067 0.000 0.203 194 K C -0.200 176.428 176.600 0.047 0.000 1.041 194 K CA 0.457 56.765 56.287 0.036 0.000 0.969 194 K CB 0.392 32.913 32.500 0.037 0.000 0.799 194 K HN 0.768 nan 8.250 nan 0.000 0.456 195 N N -0.854 117.882 118.700 0.060 0.000 2.331 195 N HA 0.098 4.878 4.740 0.067 0.000 0.280 195 N C -2.059 173.556 175.510 0.176 0.000 1.155 195 N CA -0.539 52.568 53.050 0.096 0.000 0.822 195 N CB 1.559 40.090 38.487 0.074 0.000 1.619 195 N HN 0.062 nan 8.380 nan 0.000 0.476 196 W N 2.453 123.737 121.300 -0.026 0.000 2.728 196 W HA 0.445 5.147 4.660 0.070 0.000 0.324 196 W C -2.055 174.448 176.519 -0.026 0.000 1.012 196 W CA -0.639 56.688 57.345 -0.029 0.000 1.279 196 W CB 0.515 29.948 29.460 -0.046 0.000 1.289 196 W HN 0.128 nan 8.180 nan 0.000 0.418 197 V N 6.932 127.033 119.914 0.311 0.000 2.313 197 V HA 0.225 4.385 4.120 0.067 0.000 0.278 197 V C 0.335 176.506 176.094 0.129 0.000 1.017 197 V CA -1.001 61.361 62.300 0.105 0.000 0.823 197 V CB 1.113 32.978 31.823 0.070 0.000 1.010 197 V HN 0.201 nan 8.190 nan 0.000 0.443 198 V N 5.649 125.531 119.914 -0.053 0.000 2.644 198 V HA -0.003 4.157 4.120 0.067 0.000 0.305 198 V C 1.279 177.402 176.094 0.050 0.000 1.053 198 V CA 0.984 63.281 62.300 -0.005 0.000 1.186 198 V CB -0.573 31.159 31.823 -0.151 0.000 0.895 198 V HN 1.150 nan 8.190 nan 0.000 0.490 199 N N 1.924 120.682 118.700 0.097 0.000 2.800 199 N HA -0.216 4.564 4.740 0.067 0.000 0.250 199 N C 0.898 176.440 175.510 0.053 0.000 1.078 199 N CA 1.158 54.246 53.050 0.064 0.000 0.804 199 N CB -0.418 38.090 38.487 0.035 0.000 1.135 199 N HN 0.902 nan 8.380 nan 0.000 0.565 200 E N -0.263 119.982 120.200 0.075 0.000 3.441 200 E HA 0.245 4.636 4.350 0.067 0.000 0.195 200 E C -0.031 176.608 176.600 0.065 0.000 1.172 200 E CA 0.099 56.533 56.400 0.056 0.000 1.457 200 E CB 0.756 30.484 29.700 0.046 0.000 1.388 200 E HN 0.357 nan 8.360 nan 0.000 0.551 201 R N -0.170 120.392 120.500 0.103 0.000 2.690 201 R HA 0.477 4.857 4.340 0.067 0.000 0.269 201 R C -1.643 174.729 176.300 0.119 0.000 1.037 201 R CA -0.694 55.458 56.100 0.085 0.000 0.877 201 R CB 0.600 30.930 30.300 0.049 0.000 1.255 201 R HN -0.020 nan 8.270 nan 0.000 0.467 202 I N 1.989 122.592 120.570 0.055 0.000 2.418 202 I HA 0.370 4.580 4.170 0.067 0.000 0.287 202 I C -0.767 175.363 176.117 0.021 0.000 1.008 202 I CA -1.201 60.092 61.300 -0.011 0.000 1.104 202 I CB 2.289 40.174 38.000 -0.192 0.000 1.264 202 I HN 0.313 nan 8.210 nan 0.000 0.438 203 V N 7.344 127.269 119.914 0.018 0.000 2.417 203 V HA 0.488 4.648 4.120 0.067 0.000 0.291 203 V C -0.028 176.069 176.094 0.005 0.000 1.024 203 V CA -0.548 61.757 62.300 0.009 0.000 0.861 203 V CB 1.732 33.564 31.823 0.016 0.000 0.985 203 V HN 0.469 nan 8.190 nan 0.000 0.436 204 L N 4.893 126.113 121.223 -0.005 0.000 2.334 204 L HA 0.742 5.122 4.340 0.067 0.000 0.273 204 L C -0.074 176.849 176.870 0.088 0.000 1.013 204 L CA -0.600 54.252 54.840 0.020 0.000 0.816 204 L CB 2.048 44.084 42.059 -0.038 0.000 1.278 204 L HN 0.794 nan 8.230 nan 0.000 0.431 205 E N 1.572 121.873 120.200 0.168 0.000 2.312 205 E HA 0.429 4.819 4.350 0.067 0.000 0.267 205 E C -0.821 175.920 176.600 0.236 0.000 0.894 205 E CA -1.135 55.383 56.400 0.196 0.000 0.773 205 E CB 2.132 31.889 29.700 0.094 0.000 1.241 205 E HN 0.431 nan 8.360 nan 0.000 0.432 206 R N 1.637 122.222 120.500 0.142 0.000 2.566 206 R HA -0.098 4.282 4.340 0.067 0.000 0.273 206 R C -0.632 175.594 176.300 -0.124 0.000 0.981 206 R CA 0.198 56.204 56.100 -0.158 0.000 1.091 206 R CB 0.218 30.461 30.300 -0.094 0.000 0.924 206 R HN 0.605 nan 8.270 nan 0.000 0.411 207 N N 6.037 124.598 118.700 -0.232 0.000 2.485 207 N HA 0.187 4.967 4.740 0.067 0.000 0.243 207 N C -2.008 173.481 175.510 -0.036 0.000 0.987 207 N CA -2.364 50.634 53.050 -0.087 0.000 0.940 207 N CB 1.509 39.943 38.487 -0.088 0.000 1.122 207 N HN 0.374 nan 8.380 nan 0.000 0.509 208 P HA -0.068 nan 4.420 nan 0.000 0.233 208 P C 0.375 177.701 177.300 0.043 0.000 1.167 208 P CA 0.904 64.012 63.100 0.013 0.000 0.770 208 P CB 0.522 32.230 31.700 0.014 0.000 0.837 209 Q N -1.551 118.293 119.800 0.073 0.000 2.425 209 Q HA -0.003 4.377 4.340 0.067 0.000 0.204 209 Q C 0.511 176.588 176.000 0.128 0.000 0.933 209 Q CA -0.201 55.661 55.803 0.099 0.000 0.939 209 Q CB -0.627 28.186 28.738 0.126 0.000 1.044 209 Q HN 0.324 nan 8.270 nan 0.000 0.513 210 Y N 2.364 122.642 120.300 -0.036 0.000 2.811 210 Y HA -0.195 4.393 4.550 0.062 0.000 0.334 210 Y C 1.350 177.224 175.900 -0.043 0.000 1.247 210 Y CA -0.392 57.662 58.100 -0.077 0.000 1.526 210 Y CB 0.330 38.658 38.460 -0.219 0.000 1.284 210 Y HN 0.232 nan 8.280 nan 0.000 0.586 211 W N 3.837 124.809 121.300 -0.547 0.000 2.363 211 W HA -0.149 4.549 4.660 0.063 0.000 0.296 211 W C 0.317 176.536 176.519 -0.501 0.000 1.212 211 W CA 1.246 58.320 57.345 -0.451 0.000 1.260 211 W CB -0.410 28.825 29.460 -0.376 0.000 1.131 211 W HN 0.516 nan 8.180 nan 0.000 0.530 212 D N 0.921 120.213 120.400 -1.847 0.000 2.460 212 D HA -0.014 4.666 4.640 0.067 0.000 0.229 212 D C 1.434 177.412 176.300 -0.537 0.000 1.170 212 D CA 0.025 53.244 54.000 -1.302 0.000 0.827 212 D CB -0.657 38.984 40.800 -1.932 0.000 0.973 212 D HN 0.002 nan 8.370 nan 0.000 0.496 213 N N 0.475 118.996 118.700 -0.298 0.000 2.094 213 N HA -0.213 4.567 4.740 0.067 0.000 0.191 213 N C 1.701 177.168 175.510 -0.071 0.000 1.023 213 N CA 1.753 54.763 53.050 -0.066 0.000 0.857 213 N CB -0.049 38.420 38.487 -0.030 0.000 1.013 213 N HN 0.168 nan 8.380 nan 0.000 0.426 214 A N 0.126 122.898 122.820 -0.080 0.000 2.024 214 A HA -0.144 4.216 4.320 0.067 0.000 0.220 214 A C 1.864 179.421 177.584 -0.046 0.000 1.164 214 A CA 1.431 53.438 52.037 -0.049 0.000 0.643 214 A CB -0.317 18.661 19.000 -0.037 0.000 0.806 214 A HN 0.420 nan 8.150 nan 0.000 0.451 215 K N -0.582 119.779 120.400 -0.065 0.000 2.393 215 K HA 0.069 4.429 4.320 0.067 0.000 0.193 215 K C -0.170 176.424 176.600 -0.011 0.000 1.026 215 K CA 0.112 56.375 56.287 -0.040 0.000 1.064 215 K CB 0.172 32.641 32.500 -0.053 0.000 0.833 215 K HN 0.278 nan 8.250 nan 0.000 0.521 216 T N 0.974 115.517 114.554 -0.017 0.000 2.901 216 T HA 0.076 4.466 4.350 0.067 0.000 0.301 216 T C 1.206 175.925 174.700 0.032 0.000 1.012 216 T CA -0.133 61.967 62.100 0.000 0.000 1.135 216 T CB 1.726 70.543 68.868 -0.084 0.000 0.936 216 T HN -0.182 nan 8.240 nan 0.000 0.539 217 V N 3.001 122.971 119.914 0.092 0.000 2.996 217 V HA 0.180 4.340 4.120 0.067 0.000 0.235 217 V C 0.900 177.074 176.094 0.132 0.000 1.205 217 V CA 0.105 62.468 62.300 0.105 0.000 1.225 217 V CB 0.214 32.118 31.823 0.136 0.000 0.995 217 V HN 0.718 nan 8.190 nan 0.000 0.484 218 I N 2.816 123.498 120.570 0.187 0.000 2.598 218 I HA 0.056 4.266 4.170 0.067 0.000 0.284 218 I C 0.993 177.249 176.117 0.232 0.000 1.140 218 I CA 0.598 62.012 61.300 0.190 0.000 1.420 218 I CB 0.371 38.474 38.000 0.172 0.000 1.387 218 I HN 0.327 nan 8.210 nan 0.000 0.553 219 N N 4.543 123.336 118.700 0.155 0.000 2.415 219 N HA -0.022 4.758 4.740 0.067 0.000 0.176 219 N C 0.453 176.070 175.510 0.179 0.000 1.042 219 N CA 0.462 53.598 53.050 0.143 0.000 0.902 219 N CB 0.585 39.117 38.487 0.075 0.000 0.986 219 N HN 0.667 nan 8.380 nan 0.000 0.447 220 Q N 0.275 120.151 119.800 0.127 0.000 2.320 220 Q HA 0.433 4.813 4.340 0.067 0.000 0.272 220 Q C -2.160 173.804 176.000 -0.060 0.000 1.023 220 Q CA -0.495 55.342 55.803 0.057 0.000 0.855 220 Q CB 2.358 31.114 28.738 0.030 0.000 1.367 220 Q HN -0.110 nan 8.270 nan 0.000 0.406 221 V N 2.479 122.292 119.914 -0.168 0.000 2.760 221 V HA 0.701 4.861 4.120 0.067 0.000 0.309 221 V C -1.366 174.581 176.094 -0.245 0.000 1.077 221 V CA -0.055 62.080 62.300 -0.276 0.000 0.910 221 V CB 2.460 34.015 31.823 -0.448 0.000 1.008 221 V HN 0.902 nan 8.190 nan 0.000 0.424 222 T N 6.507 120.898 114.554 -0.270 0.000 2.824 222 T HA 0.618 5.008 4.350 0.067 0.000 0.280 222 T C -1.327 173.176 174.700 -0.329 0.000 0.995 222 T CA 0.071 62.063 62.100 -0.181 0.000 1.009 222 T CB 0.960 69.761 68.868 -0.110 0.000 0.955 222 T HN 0.565 nan 8.240 nan 0.000 0.452 223 Y N 2.222 122.450 120.300 -0.120 0.000 2.341 223 Y HA 0.584 5.172 4.550 0.064 0.000 0.337 223 Y C 0.147 175.988 175.900 -0.098 0.000 1.014 223 Y CA -0.922 57.104 58.100 -0.124 0.000 1.111 223 Y CB 1.013 39.374 38.460 -0.165 0.000 1.194 223 Y HN 0.400 nan 8.280 nan 0.000 0.462 224 L N 5.511 126.751 121.223 0.028 0.000 2.332 224 L HA 0.571 4.951 4.340 0.067 0.000 0.269 224 L C -2.105 174.751 176.870 -0.023 0.000 1.016 224 L CA -1.951 52.891 54.840 0.004 0.000 0.809 224 L CB 2.148 44.196 42.059 -0.017 0.000 1.280 224 L HN 0.428 nan 8.230 nan 0.000 0.447 225 P HA 0.298 nan 4.420 nan 0.000 0.253 225 P C -0.585 176.667 177.300 -0.081 0.000 1.872 225 P CA -0.093 62.965 63.100 -0.070 0.000 1.148 225 P CB 0.064 31.759 31.700 -0.009 0.000 1.753 226 I N 1.209 121.727 120.570 -0.086 0.000 2.322 226 I HA 0.068 4.278 4.170 0.067 0.000 0.292 226 I C 1.659 177.719 176.117 -0.094 0.000 1.060 226 I CA 0.056 61.318 61.300 -0.063 0.000 1.309 226 I CB 0.997 38.978 38.000 -0.032 0.000 1.415 226 I HN 0.039 nan 8.210 nan 0.000 0.492 227 S N 2.240 117.897 115.700 -0.071 0.000 2.524 227 S HA -0.003 4.507 4.470 0.067 0.000 0.216 227 S C 0.975 175.560 174.600 -0.025 0.000 0.987 227 S CA -0.351 57.805 58.200 -0.073 0.000 0.909 227 S CB 0.118 63.290 63.200 -0.047 0.000 0.781 227 S HN 0.596 nan 8.310 nan 0.000 0.521 228 S N 1.363 117.055 115.700 -0.013 0.000 2.422 228 S HA 0.238 4.748 4.470 0.067 0.000 0.283 228 S C 0.700 175.299 174.600 -0.002 0.000 1.163 228 S CA -0.520 57.680 58.200 -0.001 0.000 1.054 228 S CB 0.641 63.844 63.200 0.005 0.000 0.967 228 S HN 0.364 nan 8.310 nan 0.000 0.499 229 E N 3.590 123.787 120.200 -0.004 0.000 2.153 229 E HA -0.094 4.296 4.350 0.067 0.000 0.194 229 E C 1.890 178.491 176.600 0.001 0.000 0.988 229 E CA 1.132 57.533 56.400 0.001 0.000 0.811 229 E CB -0.193 29.498 29.700 -0.016 0.000 0.746 229 E HN 0.580 nan 8.360 nan 0.000 0.466 230 V N 0.731 120.645 119.914 0.001 0.000 2.295 230 V HA -0.278 3.882 4.120 0.067 0.000 0.246 230 V C 2.123 178.224 176.094 0.012 0.000 1.049 230 V CA 2.238 64.542 62.300 0.006 0.000 1.024 230 V CB -0.809 31.017 31.823 0.006 0.000 0.648 230 V HN 0.355 nan 8.190 nan 0.000 0.447 231 T N -0.452 114.109 114.554 0.011 0.000 2.759 231 T HA -0.231 4.159 4.350 0.067 0.000 0.269 231 T C 1.767 176.480 174.700 0.023 0.000 1.042 231 T CA 1.755 63.864 62.100 0.015 0.000 1.140 231 T CB -0.393 68.481 68.868 0.010 0.000 0.864 231 T HN 0.543 nan 8.240 nan 0.000 0.455 232 D N 0.992 121.403 120.400 0.019 0.000 2.097 232 D HA -0.086 4.594 4.640 0.067 0.000 0.195 232 D C 2.173 178.501 176.300 0.046 0.000 0.989 232 D CA 0.788 54.804 54.000 0.027 0.000 0.827 232 D CB -0.496 40.316 40.800 0.021 0.000 0.966 232 D HN 0.190 nan 8.370 nan 0.000 0.456 233 V N 1.119 121.046 119.914 0.022 0.000 2.343 233 V HA -0.238 3.922 4.120 0.067 0.000 0.247 233 V C 2.235 178.383 176.094 0.090 0.000 1.051 233 V CA 1.762 64.076 62.300 0.024 0.000 1.036 233 V CB -0.632 31.185 31.823 -0.009 0.000 0.654 233 V HN 0.245 nan 8.190 nan 0.000 0.451 234 N N 0.456 119.192 118.700 0.060 0.000 2.120 234 N HA -0.146 4.634 4.740 0.067 0.000 0.188 234 N C 1.914 177.466 175.510 0.069 0.000 1.024 234 N CA 1.388 54.473 53.050 0.058 0.000 0.852 234 N CB -0.351 38.157 38.487 0.034 0.000 1.003 234 N HN 0.492 nan 8.380 nan 0.000 0.424 235 R N -0.758 119.784 120.500 0.069 0.000 2.236 235 R HA -0.019 4.361 4.340 0.067 0.000 0.208 235 R C 1.720 178.068 176.300 0.079 0.000 1.036 235 R CA 0.205 56.339 56.100 0.056 0.000 1.001 235 R CB -0.187 30.136 30.300 0.037 0.000 0.896 235 R HN 0.343 nan 8.270 nan 0.000 0.464 236 Y N 1.732 122.019 120.300 -0.021 0.000 2.109 236 Y HA -0.137 4.451 4.550 0.064 0.000 0.285 236 Y C 2.080 177.968 175.900 -0.019 0.000 1.131 236 Y CA 1.427 59.507 58.100 -0.035 0.000 1.121 236 Y CB 0.071 38.495 38.460 -0.061 0.000 0.987 236 Y HN -0.207 nan 8.280 nan 0.000 0.495 237 R N 0.005 120.604 120.500 0.164 0.000 2.148 237 R HA -0.104 4.276 4.340 0.067 0.000 0.227 237 R C 2.472 178.772 176.300 -0.000 0.000 1.103 237 R CA 1.234 57.372 56.100 0.063 0.000 0.983 237 R CB -0.534 29.838 30.300 0.122 0.000 0.874 237 R HN 0.502 nan 8.270 nan 0.000 0.451 238 S N -0.747 114.959 115.700 0.010 0.000 2.474 238 S HA 0.001 4.511 4.470 0.067 0.000 0.235 238 S C 1.541 176.136 174.600 -0.008 0.000 0.997 238 S CA 1.028 59.230 58.200 0.004 0.000 0.949 238 S CB 0.314 63.521 63.200 0.011 0.000 0.766 238 S HN 0.523 nan 8.310 nan 0.000 0.517 239 G N 0.787 109.564 108.800 -0.038 0.000 2.253 239 G HA2 -0.265 3.735 3.960 0.067 0.000 0.209 239 G HA3 -0.265 3.735 3.960 0.067 0.000 0.209 239 G C 0.673 175.569 174.900 -0.008 0.000 0.997 239 G CA 0.466 45.556 45.100 -0.016 0.000 0.640 239 G HN 0.511 nan 8.290 nan 0.000 0.496 240 E N 0.059 120.252 120.200 -0.012 0.000 2.077 240 E HA 0.063 4.453 4.350 0.067 0.000 0.193 240 E C 0.841 177.437 176.600 -0.006 0.000 0.989 240 E CA 0.628 57.026 56.400 -0.003 0.000 0.800 240 E CB -0.057 29.643 29.700 0.001 0.000 0.746 240 E HN 0.599 nan 8.360 nan 0.000 0.452 241 I N 1.743 122.306 120.570 -0.012 0.000 2.336 241 I HA 0.056 4.266 4.170 0.067 0.000 0.292 241 I C 0.280 176.373 176.117 -0.039 0.000 0.991 241 I CA -0.543 60.762 61.300 0.008 0.000 1.227 241 I CB 1.538 39.587 38.000 0.082 0.000 1.366 241 I HN 0.006 nan 8.210 nan 0.000 0.466 242 D N 5.613 125.997 120.400 -0.027 0.000 2.301 242 D HA 0.134 4.815 4.640 0.067 0.000 0.206 242 D C 0.272 176.571 176.300 -0.002 0.000 0.979 242 D CA 1.282 55.235 54.000 -0.078 0.000 0.874 242 D CB 0.573 41.354 40.800 -0.033 0.000 0.968 242 D HN 0.418 nan 8.370 nan 0.000 0.510 243 M N 0.860 120.463 119.600 0.005 0.000 2.165 243 M HA 0.150 4.670 4.480 0.067 0.000 0.283 243 M C -0.170 176.096 176.300 -0.057 0.000 0.978 243 M CA -0.439 54.818 55.300 -0.072 0.000 0.948 243 M CB 2.712 35.186 32.600 -0.210 0.000 1.599 243 M HN -0.206 nan 8.290 nan 0.000 0.450 244 T N -0.440 114.041 114.554 -0.122 0.000 2.698 244 T HA 0.265 4.655 4.350 0.067 0.000 0.295 244 T C -0.151 174.526 174.700 -0.038 0.000 1.007 244 T CA -0.246 61.805 62.100 -0.082 0.000 0.980 244 T CB 0.808 69.570 68.868 -0.176 0.000 1.036 244 T HN 0.474 nan 8.240 nan 0.000 0.526 245 Y N 1.858 122.090 120.300 -0.113 0.000 2.330 245 Y HA 0.253 4.844 4.550 0.069 0.000 0.341 245 Y C 0.960 176.799 175.900 -0.102 0.000 1.278 245 Y CA -1.082 56.957 58.100 -0.101 0.000 1.453 245 Y CB 0.451 38.857 38.460 -0.089 0.000 1.342 245 Y HN 0.799 nan 8.280 nan 0.000 0.590 246 N N 2.934 121.191 118.700 -0.739 0.000 3.271 246 N HA 0.155 4.935 4.740 0.067 0.000 0.303 246 N C -1.758 173.519 175.510 -0.388 0.000 1.415 246 N CA -0.256 52.499 53.050 -0.492 0.000 1.159 246 N CB -0.622 37.604 38.487 -0.435 0.000 1.432 246 N HN 0.401 nan 8.380 nan 0.000 0.521 247 N N 1.013 119.603 118.700 -0.184 0.000 2.500 247 N HA 0.312 5.092 4.740 0.067 0.000 0.291 247 N C -1.041 174.445 175.510 -0.040 0.000 1.092 247 N CA -0.286 52.758 53.050 -0.009 0.000 0.890 247 N CB 1.456 40.021 38.487 0.130 0.000 1.466 247 N HN 0.219 nan 8.380 nan 0.000 0.507 248 M N 2.628 122.167 119.600 -0.101 0.000 2.336 248 M HA 0.479 4.999 4.480 0.067 0.000 0.342 248 M C -2.283 173.954 176.300 -0.104 0.000 1.128 248 M CA -2.186 53.052 55.300 -0.103 0.000 1.016 248 M CB 1.522 34.007 32.600 -0.190 0.000 1.665 248 M HN 0.206 nan 8.290 nan 0.000 0.445 249 P HA 0.153 nan 4.420 nan 0.000 0.276 249 P C 0.697 177.988 177.300 -0.016 0.000 1.230 249 P CA -0.368 62.712 63.100 -0.033 0.000 0.776 249 P CB 1.071 32.767 31.700 -0.007 0.000 0.888 250 I N 2.419 122.962 120.570 -0.045 0.000 2.226 250 I HA -0.221 3.989 4.170 0.067 0.000 0.245 250 I C 1.982 178.102 176.117 0.005 0.000 1.100 250 I CA 1.712 62.991 61.300 -0.034 0.000 1.374 250 I CB -1.441 36.526 38.000 -0.055 0.000 1.057 250 I HN 0.378 nan 8.210 nan 0.000 0.413 251 E N 0.929 121.129 120.200 -0.001 0.000 2.049 251 E HA -0.187 4.203 4.350 0.067 0.000 0.198 251 E C 2.158 178.770 176.600 0.019 0.000 1.007 251 E CA 1.409 57.812 56.400 0.005 0.000 0.809 251 E CB -0.220 29.480 29.700 0.001 0.000 0.749 251 E HN 0.467 nan 8.360 nan 0.000 0.450 252 L N -1.108 120.135 121.223 0.035 0.000 2.556 252 L HA 0.174 4.554 4.340 0.067 0.000 0.226 252 L C 1.740 178.642 176.870 0.052 0.000 1.089 252 L CA -0.301 54.557 54.840 0.031 0.000 0.864 252 L CB -0.058 42.013 42.059 0.020 0.000 1.067 252 L HN 0.065 nan 8.230 nan 0.000 0.477 253 F N 1.957 121.869 119.950 -0.064 0.000 2.065 253 F HA -0.290 4.275 4.527 0.064 0.000 0.298 253 F C 2.691 178.452 175.800 -0.064 0.000 1.112 253 F CA 1.839 59.795 58.000 -0.072 0.000 1.212 253 F CB -0.052 38.899 39.000 -0.081 0.000 0.975 253 F HN 0.074 nan 8.300 nan 0.000 0.476 254 Q N 0.640 120.427 119.800 -0.022 0.000 2.112 254 Q HA -0.210 4.170 4.340 0.067 0.000 0.206 254 Q C 2.194 178.087 176.000 -0.179 0.000 0.987 254 Q CA 1.555 57.283 55.803 -0.125 0.000 0.858 254 Q CB -0.708 28.018 28.738 -0.020 0.000 0.905 254 Q HN 0.397 nan 8.270 nan 0.000 0.420 255 K N 0.676 121.003 120.400 -0.120 0.000 2.063 255 K HA -0.072 4.288 4.320 0.067 0.000 0.208 255 K C 2.347 178.858 176.600 -0.149 0.000 1.048 255 K CA 0.815 57.039 56.287 -0.105 0.000 0.928 255 K CB -0.510 31.952 32.500 -0.063 0.000 0.713 255 K HN 0.259 nan 8.250 nan 0.000 0.442 256 L N 0.997 122.097 121.223 -0.204 0.000 2.083 256 L HA -0.180 4.200 4.340 0.067 0.000 0.209 256 L C 2.519 179.214 176.870 -0.291 0.000 1.083 256 L CA 1.307 56.009 54.840 -0.231 0.000 0.752 256 L CB -0.400 41.509 42.059 -0.250 0.000 0.899 256 L HN 0.162 nan 8.230 nan 0.000 0.433 257 K N -0.078 120.060 120.400 -0.437 0.000 2.103 257 K HA -0.166 4.194 4.320 0.067 0.000 0.207 257 K C 2.126 178.601 176.600 -0.209 0.000 1.048 257 K CA 1.121 57.182 56.287 -0.376 0.000 0.930 257 K CB 0.045 32.307 32.500 -0.397 0.000 0.716 257 K HN 0.164 nan 8.250 nan 0.000 0.444 258 K N 0.598 120.894 120.400 -0.174 0.000 2.186 258 K HA -0.051 4.309 4.320 0.067 0.000 0.202 258 K C 1.830 178.377 176.600 -0.088 0.000 1.052 258 K CA 1.030 57.251 56.287 -0.110 0.000 0.965 258 K CB 0.101 32.548 32.500 -0.089 0.000 0.746 258 K HN 0.237 nan 8.250 nan 0.000 0.457 259 E N 0.524 120.669 120.200 -0.092 0.000 2.086 259 E HA 0.019 4.409 4.350 0.067 0.000 0.190 259 E C 0.733 177.299 176.600 -0.057 0.000 0.975 259 E CA 0.672 57.035 56.400 -0.062 0.000 0.813 259 E CB 0.316 29.986 29.700 -0.051 0.000 0.768 259 E HN 0.294 nan 8.360 nan 0.000 0.457 260 I N -3.054 117.470 120.570 -0.076 0.000 2.948 260 I HA 0.304 4.514 4.170 0.067 0.000 0.308 260 I C -2.308 173.758 176.117 -0.085 0.000 1.478 260 I CA -1.628 59.635 61.300 -0.060 0.000 0.843 260 I CB 1.304 39.286 38.000 -0.030 0.000 2.100 260 I HN -0.186 nan 8.210 nan 0.000 0.625 261 P HA -0.175 nan 4.420 nan 0.000 0.216 261 P C 0.823 178.078 177.300 -0.075 0.000 1.150 261 P CA 1.512 64.555 63.100 -0.095 0.000 0.843 261 P CB 0.094 31.747 31.700 -0.078 0.000 0.787 262 N N -0.045 118.619 118.700 -0.059 0.000 2.512 262 N HA -0.075 4.705 4.740 0.067 0.000 0.183 262 N C 1.501 176.974 175.510 -0.062 0.000 1.073 262 N CA 0.782 53.801 53.050 -0.050 0.000 0.911 262 N CB -0.172 38.292 38.487 -0.039 0.000 0.964 262 N HN 0.437 nan 8.380 nan 0.000 0.447 263 E N -0.117 120.039 120.200 -0.073 0.000 2.415 263 E HA 0.090 4.480 4.350 0.067 0.000 0.197 263 E C -0.137 176.396 176.600 -0.113 0.000 1.007 263 E CA 0.017 56.367 56.400 -0.083 0.000 0.890 263 E CB 0.756 30.435 29.700 -0.035 0.000 0.891 263 E HN -0.036 nan 8.360 nan 0.000 0.496 264 V N 4.017 123.867 119.914 -0.107 0.000 2.338 264 V HA 0.104 4.264 4.120 0.067 0.000 0.255 264 V C 0.068 176.138 176.094 -0.039 0.000 1.082 264 V CA -0.226 62.017 62.300 -0.096 0.000 0.951 264 V CB 0.040 31.777 31.823 -0.143 0.000 1.102 264 V HN 0.116 nan 8.190 nan 0.000 0.489 265 R N 3.933 124.419 120.500 -0.025 0.000 2.254 265 R HA 0.596 4.976 4.340 0.067 0.000 0.318 265 R C -0.805 175.513 176.300 0.030 0.000 1.031 265 R CA -0.441 55.670 56.100 0.018 0.000 0.905 265 R CB 1.564 31.910 30.300 0.077 0.000 1.050 265 R HN 0.400 nan 8.270 nan 0.000 0.456 266 V N 3.963 123.894 119.914 0.028 0.000 2.525 266 V HA 0.372 4.532 4.120 0.067 0.000 0.299 266 V C -0.452 175.645 176.094 0.006 0.000 1.034 266 V CA -0.679 61.640 62.300 0.031 0.000 0.863 266 V CB 2.114 33.976 31.823 0.066 0.000 0.999 266 V HN 0.702 nan 8.190 nan 0.000 0.423 267 D N 4.245 124.641 120.400 -0.007 0.000 2.583 267 D HA 0.445 5.125 4.640 0.067 0.000 0.248 267 D C -2.908 173.404 176.300 0.020 0.000 1.209 267 D CA -1.335 52.654 54.000 -0.018 0.000 0.848 267 D CB 3.020 43.785 40.800 -0.058 0.000 1.431 267 D HN 0.200 nan 8.370 nan 0.000 0.436 268 P HA 0.074 nan 4.420 nan 0.000 0.268 268 P C -0.987 176.464 177.300 0.251 0.000 1.208 268 P CA 0.233 63.385 63.100 0.087 0.000 0.777 268 P CB 0.286 32.001 31.700 0.026 0.000 0.875 269 Y N 1.454 121.884 120.300 0.216 0.000 2.442 269 Y HA 0.324 4.915 4.550 0.069 0.000 0.330 269 Y C -1.008 175.050 175.900 0.263 0.000 1.100 269 Y CA -1.188 57.024 58.100 0.187 0.000 1.034 269 Y CB 1.289 39.838 38.460 0.148 0.000 1.285 269 Y HN 0.154 nan 8.280 nan 0.000 0.440 270 L N 5.938 127.240 121.223 0.132 0.000 2.536 270 L HA 0.357 4.737 4.340 0.067 0.000 0.242 270 L C -0.980 175.811 176.870 -0.131 0.000 1.280 270 L CA 0.158 54.941 54.840 -0.096 0.000 1.221 270 L CB -0.514 41.490 42.059 -0.091 0.000 1.449 270 L HN 0.555 nan 8.230 nan 0.000 0.405 271 c N -0.546 117.967 118.600 -0.145 0.000 2.797 271 c HA 0.648 5.259 4.570 0.067 0.000 0.306 271 c C 0.317 174.592 174.090 0.308 0.000 1.207 271 c CA -0.685 55.581 56.329 -0.105 0.000 1.507 271 c CB 2.151 44.157 42.510 -0.840 0.000 2.028 271 c HN 0.438 nan 8.230 nan 0.000 0.475 272 T N 1.457 116.290 114.554 0.466 0.000 2.841 272 T HA 0.453 4.843 4.350 0.067 0.000 0.283 272 T C -1.282 173.788 174.700 0.617 0.000 1.000 272 T CA -0.218 62.199 62.100 0.527 0.000 0.977 272 T CB 0.980 70.094 68.868 0.410 0.000 0.979 272 T HN 0.550 nan 8.240 nan 0.000 0.446 273 Y N 4.511 124.861 120.300 0.083 0.000 2.320 273 Y HA 0.577 5.166 4.550 0.065 0.000 0.334 273 Y C -0.912 174.908 175.900 -0.133 0.000 1.055 273 Y CA -0.942 57.008 58.100 -0.250 0.000 1.143 273 Y CB 0.492 38.125 38.460 -1.378 0.000 1.193 273 Y HN 0.710 nan 8.280 nan 0.000 0.477 274 Y N 2.510 122.665 120.300 -0.241 0.000 2.656 274 Y HA 0.544 5.133 4.550 0.066 0.000 0.334 274 Y C -2.448 173.216 175.900 -0.393 0.000 1.179 274 Y CA -2.311 55.677 58.100 -0.187 0.000 1.050 274 Y CB 0.512 38.960 38.460 -0.020 0.000 1.308 274 Y HN 0.408 nan 8.280 nan 0.000 0.456 275 Y N 1.463 121.851 120.300 0.147 0.000 2.404 275 Y HA 0.300 4.891 4.550 0.068 0.000 0.344 275 Y C 0.355 176.320 175.900 0.110 0.000 0.970 275 Y CA -0.764 57.382 58.100 0.077 0.000 1.180 275 Y CB 1.221 39.820 38.460 0.230 0.000 1.138 275 Y HN 0.680 nan 8.280 nan 0.000 0.510 276 E N 4.757 124.997 120.200 0.067 0.000 2.217 276 E HA 0.258 4.648 4.350 0.067 0.000 0.279 276 E C -0.875 175.831 176.600 0.177 0.000 1.068 276 E CA -0.223 56.250 56.400 0.123 0.000 0.882 276 E CB 0.445 30.128 29.700 -0.028 0.000 1.039 276 E HN 0.617 nan 8.360 nan 0.000 0.418 277 I N 4.099 124.716 120.570 0.078 0.000 2.440 277 I HA 0.069 4.279 4.170 0.067 0.000 0.294 277 I C 0.480 176.516 176.117 -0.135 0.000 0.995 277 I CA -0.731 60.506 61.300 -0.105 0.000 1.306 277 I CB 1.029 38.943 38.000 -0.142 0.000 1.407 277 I HN 0.502 nan 8.210 nan 0.000 0.501 278 N N 5.621 124.058 118.700 -0.438 0.000 2.508 278 N HA 0.060 4.840 4.740 0.067 0.000 0.253 278 N C 0.553 175.929 175.510 -0.224 0.000 1.145 278 N CA 0.286 52.997 53.050 -0.565 0.000 0.973 278 N CB -0.020 37.682 38.487 -1.308 0.000 1.305 278 N HN 0.490 nan 8.380 nan 0.000 0.506 279 N N 1.939 120.603 118.700 -0.060 0.000 2.443 279 N HA -0.132 4.648 4.740 0.067 0.000 0.184 279 N C 0.181 175.693 175.510 0.004 0.000 1.037 279 N CA 0.888 53.950 53.050 0.019 0.000 0.896 279 N CB 0.297 38.842 38.487 0.097 0.000 0.959 279 N HN 0.708 nan 8.380 nan 0.000 0.442 280 Q N 0.394 120.167 119.800 -0.047 0.000 2.319 280 Q HA 0.077 4.457 4.340 0.067 0.000 0.202 280 Q C -0.107 175.847 176.000 -0.078 0.000 0.896 280 Q CA 0.119 55.886 55.803 -0.060 0.000 0.942 280 Q CB 0.497 29.182 28.738 -0.087 0.000 1.083 280 Q HN 0.086 nan 8.270 nan 0.000 0.510 281 K N 0.757 121.117 120.400 -0.065 0.000 2.358 281 K HA 0.524 4.884 4.320 0.067 0.000 0.260 281 K C -0.844 175.771 176.600 0.026 0.000 0.956 281 K CA -0.481 55.785 56.287 -0.034 0.000 0.834 281 K CB 1.321 33.769 32.500 -0.087 0.000 1.102 281 K HN -0.002 nan 8.250 nan 0.000 0.431 282 A N 4.964 127.759 122.820 -0.042 0.000 2.498 282 A HA 0.231 4.591 4.320 0.067 0.000 0.239 282 A C -1.612 175.845 177.584 -0.213 0.000 1.068 282 A CA -0.878 51.090 52.037 -0.115 0.000 0.766 282 A CB -0.211 18.738 19.000 -0.085 0.000 1.003 282 A HN 0.840 nan 8.150 nan 0.000 0.497 283 P HA 0.134 nan 4.420 nan 0.000 0.258 283 P C 0.074 177.049 177.300 -0.541 0.000 1.416 283 P CA 0.247 63.092 63.100 -0.425 0.000 0.927 283 P CB -0.034 31.478 31.700 -0.312 0.000 1.444 284 F N 1.647 121.519 119.950 -0.131 0.000 2.802 284 F HA 0.009 4.576 4.527 0.067 0.000 0.300 284 F C 1.850 177.582 175.800 -0.114 0.000 1.168 284 F CA 0.374 58.273 58.000 -0.168 0.000 1.433 284 F CB -0.945 37.914 39.000 -0.234 0.000 1.115 284 F HN 0.057 nan 8.300 nan 0.000 0.582 285 N N -0.821 117.876 118.700 -0.005 0.000 2.398 285 N HA -0.079 4.701 4.740 0.067 0.000 0.188 285 N C -0.230 175.271 175.510 -0.015 0.000 1.122 285 N CA 0.286 53.334 53.050 -0.004 0.000 0.866 285 N CB -0.338 38.137 38.487 -0.020 0.000 0.970 285 N HN 0.116 nan 8.380 nan 0.000 0.462 286 D N 0.648 121.027 120.400 -0.034 0.000 2.274 286 D HA 0.050 4.730 4.640 0.067 0.000 0.239 286 D C 0.859 177.152 176.300 -0.012 0.000 1.104 286 D CA -0.470 53.515 54.000 -0.026 0.000 0.840 286 D CB 2.331 43.108 40.800 -0.037 0.000 1.100 286 D HN -0.173 nan 8.370 nan 0.000 0.477 287 V N 5.736 125.652 119.914 0.003 0.000 2.594 287 V HA -0.210 3.950 4.120 0.067 0.000 0.253 287 V C 2.207 178.298 176.094 -0.005 0.000 1.069 287 V CA 1.727 64.032 62.300 0.008 0.000 1.082 287 V CB -0.203 31.634 31.823 0.024 0.000 0.680 287 V HN 0.526 nan 8.190 nan 0.000 0.469 288 R N -0.790 119.708 120.500 -0.002 0.000 2.081 288 R HA -0.122 4.258 4.340 0.067 0.000 0.235 288 R C 2.168 178.453 176.300 -0.025 0.000 1.131 288 R CA 1.759 57.858 56.100 -0.001 0.000 0.960 288 R CB -0.563 29.747 30.300 0.017 0.000 0.856 288 R HN 0.488 nan 8.270 nan 0.000 0.436 289 V N 1.161 121.050 119.914 -0.042 0.000 2.307 289 V HA -0.226 3.934 4.120 0.067 0.000 0.245 289 V C 2.301 178.327 176.094 -0.114 0.000 1.045 289 V CA 1.706 63.939 62.300 -0.111 0.000 1.024 289 V CB -0.501 31.218 31.823 -0.174 0.000 0.651 289 V HN 0.319 nan 8.190 nan 0.000 0.449 290 R N 0.011 120.476 120.500 -0.058 0.000 2.091 290 R HA -0.148 4.232 4.340 0.067 0.000 0.238 290 R C 2.318 178.572 176.300 -0.077 0.000 1.136 290 R CA 1.942 58.012 56.100 -0.050 0.000 0.959 290 R CB -0.969 29.321 30.300 -0.017 0.000 0.856 290 R HN 0.480 nan 8.270 nan 0.000 0.437 291 T N 1.067 115.578 114.554 -0.073 0.000 2.821 291 T HA -0.071 4.319 4.350 0.067 0.000 0.267 291 T C 1.991 176.623 174.700 -0.114 0.000 1.046 291 T CA 1.266 63.304 62.100 -0.103 0.000 1.139 291 T CB -0.145 68.681 68.868 -0.069 0.000 0.871 291 T HN 0.389 nan 8.240 nan 0.000 0.454 292 A N 1.380 124.144 122.820 -0.093 0.000 1.873 292 A HA 0.044 4.404 4.320 0.067 0.000 0.215 292 A C 2.283 179.803 177.584 -0.107 0.000 1.186 292 A CA 1.085 53.070 52.037 -0.086 0.000 0.616 292 A CB -0.824 18.116 19.000 -0.100 0.000 0.823 292 A HN 0.458 nan 8.150 nan 0.000 0.442 293 L N -0.525 120.579 121.223 -0.199 0.000 2.012 293 L HA -0.234 4.146 4.340 0.067 0.000 0.210 293 L C 2.666 179.617 176.870 0.135 0.000 1.073 293 L CA 2.076 56.748 54.840 -0.280 0.000 0.748 293 L CB -0.470 41.303 42.059 -0.476 0.000 0.891 293 L HN 0.486 nan 8.230 nan 0.000 0.431 294 K N 0.644 121.062 120.400 0.030 0.000 2.026 294 K HA -0.180 4.180 4.320 0.067 0.000 0.208 294 K C 2.135 178.677 176.600 -0.097 0.000 1.048 294 K CA 1.422 57.709 56.287 -0.000 0.000 0.929 294 K CB -0.080 32.308 32.500 -0.187 0.000 0.713 294 K HN 0.222 nan 8.250 nan 0.000 0.439 295 L N 0.229 121.337 121.223 -0.192 0.000 2.109 295 L HA -0.046 4.334 4.340 0.067 0.000 0.207 295 L C 2.531 179.445 176.870 0.073 0.000 1.086 295 L CA 0.926 55.664 54.840 -0.170 0.000 0.760 295 L CB -0.408 41.576 42.059 -0.125 0.000 0.910 295 L HN 0.259 nan 8.230 nan 0.000 0.437 296 A N -0.129 122.786 122.820 0.158 0.000 2.121 296 A HA -0.045 4.315 4.320 0.067 0.000 0.218 296 A C 1.238 179.014 177.584 0.320 0.000 1.154 296 A CA 0.246 52.433 52.037 0.250 0.000 0.679 296 A CB -0.466 18.686 19.000 0.252 0.000 0.795 296 A HN 0.302 nan 8.150 nan 0.000 0.458 297 L N 0.697 122.137 121.223 0.362 0.000 2.455 297 L HA 0.130 4.510 4.340 0.067 0.000 0.272 297 L C -0.561 176.380 176.870 0.117 0.000 1.174 297 L CA -0.305 54.620 54.840 0.142 0.000 0.869 297 L CB 0.546 42.685 42.059 0.134 0.000 1.130 297 L HN 0.133 nan 8.230 nan 0.000 0.474 298 D N 4.505 124.936 120.400 0.051 0.000 2.467 298 D HA 0.185 4.865 4.640 0.067 0.000 0.220 298 D C 0.965 177.300 176.300 0.058 0.000 1.103 298 D CA -0.275 53.766 54.000 0.069 0.000 0.886 298 D CB 0.878 41.705 40.800 0.044 0.000 1.025 298 D HN 0.513 nan 8.370 nan 0.000 0.514 299 R N 2.228 122.796 120.500 0.114 0.000 2.115 299 R HA -0.097 4.283 4.340 0.067 0.000 0.230 299 R C 1.351 177.690 176.300 0.065 0.000 1.111 299 R CA 1.154 57.325 56.100 0.119 0.000 0.976 299 R CB 0.052 30.486 30.300 0.223 0.000 0.870 299 R HN 0.390 nan 8.270 nan 0.000 0.445 300 D N 0.862 121.290 120.400 0.047 0.000 2.097 300 D HA -0.138 4.542 4.640 0.067 0.000 0.195 300 D C 1.728 178.025 176.300 -0.003 0.000 0.989 300 D CA 1.211 55.220 54.000 0.015 0.000 0.827 300 D CB 0.055 40.858 40.800 0.005 0.000 0.966 300 D HN 0.120 nan 8.370 nan 0.000 0.456 301 I N 0.313 120.881 120.570 -0.002 0.000 2.113 301 I HA -0.243 3.967 4.170 0.067 0.000 0.238 301 I C 2.207 178.301 176.117 -0.039 0.000 1.070 301 I CA 0.540 61.828 61.300 -0.020 0.000 1.332 301 I CB -0.263 37.726 38.000 -0.019 0.000 1.044 301 I HN 0.173 nan 8.210 nan 0.000 0.402 302 I N 0.462 121.010 120.570 -0.037 0.000 2.099 302 I HA -0.233 3.977 4.170 0.067 0.000 0.239 302 I C 2.598 178.658 176.117 -0.095 0.000 1.066 302 I CA 1.703 62.967 61.300 -0.060 0.000 1.324 302 I CB -1.058 36.921 38.000 -0.035 0.000 1.037 302 I HN 0.082 nan 8.210 nan 0.000 0.401 303 V N 1.176 121.043 119.914 -0.078 0.000 2.283 303 V HA -0.208 3.952 4.120 0.067 0.000 0.243 303 V C 1.904 177.914 176.094 -0.139 0.000 1.039 303 V CA 2.121 64.331 62.300 -0.150 0.000 1.016 303 V CB -0.958 30.811 31.823 -0.089 0.000 0.650 303 V HN 0.440 nan 8.190 nan 0.000 0.449 304 N N -0.497 118.157 118.700 -0.076 0.000 2.402 304 N HA -0.016 4.764 4.740 0.067 0.000 0.174 304 N C 1.725 177.201 175.510 -0.056 0.000 1.027 304 N CA 0.406 53.419 53.050 -0.061 0.000 0.891 304 N CB 0.104 38.572 38.487 -0.032 0.000 1.016 304 N HN 0.403 nan 8.380 nan 0.000 0.439 305 K N 0.753 121.122 120.400 -0.052 0.000 2.056 305 K HA 0.068 4.428 4.320 0.067 0.000 0.205 305 K C 2.184 178.750 176.600 -0.056 0.000 1.035 305 K CA 0.765 57.026 56.287 -0.044 0.000 0.955 305 K CB -0.888 31.593 32.500 -0.033 0.000 0.769 305 K HN 0.058 nan 8.250 nan 0.000 0.447 306 V N 1.608 121.480 119.914 -0.069 0.000 2.488 306 V HA -0.111 4.049 4.120 0.067 0.000 0.246 306 V C 2.228 178.261 176.094 -0.102 0.000 1.046 306 V CA 1.767 64.021 62.300 -0.076 0.000 1.053 306 V CB -0.070 31.709 31.823 -0.073 0.000 0.679 306 V HN 0.279 nan 8.190 nan 0.000 0.458 307 K N 0.296 120.607 120.400 -0.147 0.000 2.102 307 K HA 0.073 4.433 4.320 0.067 0.000 0.206 307 K C 1.094 177.585 176.600 -0.180 0.000 1.031 307 K CA 0.758 56.920 56.287 -0.207 0.000 0.962 307 K CB -0.098 32.200 32.500 -0.336 0.000 0.811 307 K HN 0.568 nan 8.250 nan 0.000 0.453 308 N N 1.001 119.595 118.700 -0.177 0.000 2.714 308 N HA -0.203 4.577 4.740 0.067 0.000 0.253 308 N C -0.869 174.587 175.510 -0.090 0.000 1.024 308 N CA 0.356 53.340 53.050 -0.111 0.000 0.726 308 N CB -0.522 37.938 38.487 -0.045 0.000 0.908 308 N HN 0.450 nan 8.380 nan 0.000 0.542 309 Q N -0.603 119.065 119.800 -0.221 0.000 2.135 309 Q HA 0.272 4.652 4.340 0.067 0.000 0.222 309 Q C 1.229 177.121 176.000 -0.179 0.000 0.808 309 Q CA 0.395 56.024 55.803 -0.289 0.000 1.049 309 Q CB 0.916 29.160 28.738 -0.824 0.000 1.168 309 Q HN 0.577 nan 8.270 nan 0.000 0.483 310 G N 0.667 109.393 108.800 -0.124 0.000 2.179 310 G HA2 -0.178 3.822 3.960 0.067 0.000 0.220 310 G HA3 -0.178 3.822 3.960 0.067 0.000 0.220 310 G C -0.175 174.664 174.900 -0.102 0.000 0.990 310 G CA -0.292 44.764 45.100 -0.075 0.000 0.646 310 G HN 0.322 nan 8.290 nan 0.000 0.517 311 D N 0.109 120.376 120.400 -0.220 0.000 2.361 311 D HA 0.438 5.118 4.640 0.067 0.000 0.239 311 D C 0.147 176.406 176.300 -0.069 0.000 1.200 311 D CA 0.229 54.102 54.000 -0.212 0.000 0.915 311 D CB 1.286 41.645 40.800 -0.736 0.000 1.170 311 D HN 0.068 nan 8.370 nan 0.000 0.444 312 L N 1.873 123.151 121.223 0.092 0.000 2.341 312 L HA 0.316 4.696 4.340 0.067 0.000 0.278 312 L C -2.301 174.647 176.870 0.132 0.000 1.005 312 L CA -2.038 52.903 54.840 0.168 0.000 0.818 312 L CB 1.361 43.602 42.059 0.304 0.000 1.259 312 L HN 0.040 nan 8.230 nan 0.000 0.418 313 P HA 0.143 nan 4.420 nan 0.000 0.264 313 P C -1.029 176.270 177.300 -0.001 0.000 1.183 313 P CA -0.053 63.155 63.100 0.179 0.000 0.763 313 P CB 0.556 32.463 31.700 0.345 0.000 0.807 314 A N 3.467 126.131 122.820 -0.260 0.000 2.324 314 A HA 0.550 4.911 4.320 0.067 0.000 0.330 314 A C -0.450 176.928 177.584 -0.344 0.000 1.165 314 A CA -0.422 51.136 52.037 -0.797 0.000 0.813 314 A CB 0.331 18.703 19.000 -1.047 0.000 1.197 314 A HN 0.679 nan 8.150 nan 0.000 0.484 315 Y N 0.512 120.587 120.300 -0.373 0.000 2.675 315 Y HA 0.509 5.100 4.550 0.067 0.000 0.248 315 Y C 0.240 176.081 175.900 -0.098 0.000 1.161 315 Y CA -0.301 57.563 58.100 -0.392 0.000 1.203 315 Y CB -0.472 37.230 38.460 -1.263 0.000 1.262 315 Y HN 0.679 nan 8.280 nan 0.000 0.544 316 S N -1.894 113.687 115.700 -0.198 0.000 2.671 316 S HA 0.337 4.847 4.470 0.067 0.000 0.277 316 S C -0.407 174.199 174.600 0.010 0.000 1.165 316 S CA -0.542 57.627 58.200 -0.051 0.000 0.822 316 S CB 1.267 64.365 63.200 -0.170 0.000 1.150 316 S HN 0.117 nan 8.310 nan 0.000 0.479 317 Y N 1.970 122.170 120.300 -0.166 0.000 2.230 317 Y HA 0.303 4.894 4.550 0.069 0.000 0.294 317 Y C 1.114 176.832 175.900 -0.304 0.000 1.120 317 Y CA 1.204 59.174 58.100 -0.218 0.000 1.129 317 Y CB -0.768 37.547 38.460 -0.240 0.000 1.040 317 Y HN 0.731 nan 8.280 nan 0.000 0.519 318 T N 5.153 119.404 114.554 -0.505 0.000 2.870 318 T HA 0.174 4.564 4.350 0.067 0.000 0.300 318 T C -2.585 171.558 174.700 -0.930 0.000 0.989 318 T CA -0.974 60.494 62.100 -1.053 0.000 1.139 318 T CB 0.879 69.369 68.868 -0.630 0.000 0.920 318 T HN 0.065 nan 8.240 nan 0.000 0.537 319 P HA 0.118 nan 4.420 nan 0.000 0.268 319 P C -1.720 174.956 177.300 -1.041 0.000 1.204 319 P CA -1.433 60.911 63.100 -1.260 0.000 0.768 319 P CB 0.201 31.034 31.700 -1.445 0.000 0.842 320 P HA -0.132 nan 4.420 nan 0.000 0.225 320 P C 0.372 177.552 177.300 -0.199 0.000 1.148 320 P CA 1.508 64.371 63.100 -0.395 0.000 0.779 320 P CB -0.363 31.216 31.700 -0.200 0.000 0.780 321 Y N -2.475 117.638 120.300 -0.311 0.000 2.524 321 Y HA 0.401 4.989 4.550 0.063 0.000 0.266 321 Y C 0.533 176.331 175.900 -0.169 0.000 1.180 321 Y CA -1.248 56.739 58.100 -0.188 0.000 1.244 321 Y CB -1.735 36.636 38.460 -0.147 0.000 1.125 321 Y HN -0.327 nan 8.280 nan 0.000 0.524 322 T N 2.158 116.475 114.554 -0.395 0.000 2.930 322 T HA -0.077 4.313 4.350 0.067 0.000 0.306 322 T C -0.130 174.477 174.700 -0.154 0.000 1.045 322 T CA -0.147 61.766 62.100 -0.312 0.000 1.134 322 T CB 0.384 68.991 68.868 -0.435 0.000 0.961 322 T HN 0.271 nan 8.240 nan 0.000 0.545 323 D N 1.167 121.512 120.400 -0.090 0.000 2.389 323 D HA 0.224 4.904 4.640 0.067 0.000 0.263 323 D C 1.237 177.507 176.300 -0.049 0.000 1.255 323 D CA 1.269 55.249 54.000 -0.034 0.000 0.914 323 D CB -0.285 40.515 40.800 0.001 0.000 1.116 323 D HN 0.856 nan 8.370 nan 0.000 0.502 324 G N 2.501 111.291 108.800 -0.015 0.000 2.184 324 G HA2 -0.085 3.915 3.960 0.067 0.000 0.206 324 G HA3 -0.085 3.915 3.960 0.067 0.000 0.206 324 G C 0.302 175.227 174.900 0.041 0.000 0.995 324 G CA 0.097 45.217 45.100 0.033 0.000 0.651 324 G HN 0.891 nan 8.290 nan 0.000 0.511 325 A N 0.365 123.158 122.820 -0.045 0.000 2.320 325 A HA 0.737 5.097 4.320 0.067 0.000 0.287 325 A C 0.359 177.931 177.584 -0.020 0.000 1.181 325 A CA 0.157 52.157 52.037 -0.061 0.000 0.831 325 A CB 0.415 19.300 19.000 -0.191 0.000 1.102 325 A HN 0.336 nan 8.150 nan 0.000 0.513 326 K N 3.541 123.949 120.400 0.013 0.000 2.920 326 K HA 0.332 4.692 4.320 0.067 0.000 0.175 326 K C -1.041 175.570 176.600 0.018 0.000 1.099 326 K CA -0.003 56.292 56.287 0.014 0.000 0.939 326 K CB 0.844 33.354 32.500 0.017 0.000 1.148 326 K HN 0.688 nan 8.250 nan 0.000 0.613 327 L N 1.142 122.376 121.223 0.018 0.000 2.395 327 L HA 0.366 4.746 4.340 0.067 0.000 0.269 327 L C 0.237 177.121 176.870 0.025 0.000 1.133 327 L CA -1.052 53.814 54.840 0.043 0.000 0.812 327 L CB 0.935 43.041 42.059 0.078 0.000 1.125 327 L HN 0.019 nan 8.230 nan 0.000 0.452 328 V N 1.732 121.647 119.914 0.002 0.000 2.350 328 V HA 0.114 4.275 4.120 0.067 0.000 0.276 328 V C 0.319 176.305 176.094 -0.180 0.000 1.028 328 V CA -0.565 61.693 62.300 -0.070 0.000 0.860 328 V CB 1.245 33.040 31.823 -0.046 0.000 0.990 328 V HN 0.737 nan 8.190 nan 0.000 0.453 329 E N 8.158 128.132 120.200 -0.377 0.000 2.265 329 E HA 0.170 4.560 4.350 0.067 0.000 0.272 329 E C -2.066 174.201 176.600 -0.554 0.000 1.067 329 E CA -1.449 54.457 56.400 -0.824 0.000 0.900 329 E CB 0.803 30.020 29.700 -0.806 0.000 1.017 329 E HN 0.485 nan 8.360 nan 0.000 0.431 330 P HA -0.055 nan 4.420 nan 0.000 0.268 330 P C 0.147 177.114 177.300 -0.555 0.000 1.208 330 P CA 0.009 62.801 63.100 -0.514 0.000 0.777 330 P CB 0.871 32.205 31.700 -0.611 0.000 0.875 331 E N 1.585 121.567 120.200 -0.363 0.000 2.150 331 E HA -0.127 4.263 4.350 0.067 0.000 0.193 331 E C 1.905 178.092 176.600 -0.688 0.000 0.985 331 E CA 1.183 57.395 56.400 -0.313 0.000 0.814 331 E CB -0.462 29.198 29.700 -0.065 0.000 0.752 331 E HN 0.717 nan 8.360 nan 0.000 0.466 332 W N -0.154 120.583 121.300 -0.938 0.000 2.364 332 W HA -0.172 4.528 4.660 0.067 0.000 0.281 332 W C 1.514 177.709 176.519 -0.542 0.000 1.219 332 W CA 0.247 56.764 57.345 -1.380 0.000 1.220 332 W CB -1.041 27.884 29.460 -0.891 0.000 1.127 332 W HN -0.044 nan 8.180 nan 0.000 0.556 333 F N 2.973 122.474 119.950 -0.749 0.000 2.710 333 F HA 0.059 4.626 4.527 0.067 0.000 0.298 333 F C 1.821 177.500 175.800 -0.200 0.000 1.137 333 F CA 1.107 58.789 58.000 -0.529 0.000 1.444 333 F CB -0.070 38.335 39.000 -0.991 0.000 1.111 333 F HN -0.221 nan 8.300 nan 0.000 0.580 334 K N -1.171 119.115 120.400 -0.190 0.000 2.353 334 K HA 0.032 4.392 4.320 0.067 0.000 0.195 334 K C -0.002 176.673 176.600 0.125 0.000 1.031 334 K CA -0.262 55.976 56.287 -0.082 0.000 1.079 334 K CB -0.115 32.370 32.500 -0.025 0.000 0.857 334 K HN -0.012 nan 8.250 nan 0.000 0.535 335 W N 2.819 124.138 121.300 0.031 0.000 2.034 335 W HA 0.104 4.805 4.660 0.068 0.000 0.357 335 W C 1.059 177.594 176.519 0.027 0.000 1.326 335 W CA -1.417 55.962 57.345 0.057 0.000 1.318 335 W CB -0.189 29.344 29.460 0.122 0.000 1.193 335 W HN -0.039 nan 8.180 nan 0.000 0.620 336 S N 0.147 116.008 115.700 0.268 0.000 2.632 336 S HA 0.061 4.571 4.470 0.067 0.000 0.267 336 S C 0.781 175.490 174.600 0.181 0.000 1.276 336 S CA -0.431 57.857 58.200 0.147 0.000 0.998 336 S CB 1.360 64.609 63.200 0.081 0.000 0.953 336 S HN 0.408 nan 8.310 nan 0.000 0.547 337 Q N 0.466 120.343 119.800 0.128 0.000 2.124 337 Q HA -0.158 4.222 4.340 0.067 0.000 0.202 337 Q C 2.196 178.275 176.000 0.130 0.000 0.977 337 Q CA 1.832 57.719 55.803 0.140 0.000 0.850 337 Q CB -0.526 28.270 28.738 0.098 0.000 0.901 337 Q HN 0.846 nan 8.270 nan 0.000 0.429 338 Q N 0.493 120.348 119.800 0.091 0.000 2.045 338 Q HA -0.276 4.104 4.340 0.067 0.000 0.206 338 Q C 1.973 178.010 176.000 0.063 0.000 0.991 338 Q CA 2.267 58.109 55.803 0.064 0.000 0.851 338 Q CB -0.257 28.503 28.738 0.036 0.000 0.911 338 Q HN 0.443 nan 8.270 nan 0.000 0.418 339 K N -0.109 120.326 120.400 0.059 0.000 2.097 339 K HA -0.139 4.221 4.320 0.067 0.000 0.205 339 K C 2.263 178.943 176.600 0.134 0.000 1.050 339 K CA 0.946 57.230 56.287 -0.005 0.000 0.938 339 K CB -0.016 32.399 32.500 -0.142 0.000 0.718 339 K HN 0.145 nan 8.250 nan 0.000 0.442 340 R N 0.419 121.108 120.500 0.315 0.000 2.083 340 R HA -0.108 4.272 4.340 0.067 0.000 0.237 340 R C 2.092 178.516 176.300 0.207 0.000 1.137 340 R CA 1.803 58.126 56.100 0.372 0.000 0.951 340 R CB -0.357 30.143 30.300 0.333 0.000 0.851 340 R HN 0.290 nan 8.270 nan 0.000 0.434 341 N N 0.550 119.338 118.700 0.148 0.000 2.120 341 N HA -0.158 4.622 4.740 0.067 0.000 0.188 341 N C 1.621 177.178 175.510 0.078 0.000 1.024 341 N CA 1.070 54.184 53.050 0.107 0.000 0.852 341 N CB -0.242 38.299 38.487 0.090 0.000 1.003 341 N HN 0.193 nan 8.380 nan 0.000 0.424 342 E N 0.895 121.130 120.200 0.059 0.000 2.051 342 E HA -0.188 4.202 4.350 0.067 0.000 0.192 342 E C 1.839 178.462 176.600 0.038 0.000 0.991 342 E CA 0.816 57.234 56.400 0.030 0.000 0.799 342 E CB -0.189 29.509 29.700 -0.003 0.000 0.748 342 E HN 0.403 nan 8.360 nan 0.000 0.449 343 E N 0.885 121.123 120.200 0.062 0.000 2.077 343 E HA -0.138 4.252 4.350 0.067 0.000 0.193 343 E C 1.861 178.511 176.600 0.083 0.000 0.989 343 E CA 1.507 57.962 56.400 0.092 0.000 0.800 343 E CB -0.294 29.533 29.700 0.212 0.000 0.746 343 E HN 0.185 nan 8.360 nan 0.000 0.452 344 A N 0.840 123.709 122.820 0.080 0.000 1.865 344 A HA -0.243 4.117 4.320 0.067 0.000 0.217 344 A C 2.115 179.715 177.584 0.026 0.000 1.191 344 A CA 2.060 54.122 52.037 0.042 0.000 0.623 344 A CB -0.528 18.501 19.000 0.047 0.000 0.826 344 A HN 0.250 nan 8.150 nan 0.000 0.444 345 K N -0.370 120.051 120.400 0.035 0.000 2.057 345 K HA -0.166 4.194 4.320 0.067 0.000 0.207 345 K C 2.238 178.859 176.600 0.034 0.000 1.049 345 K CA 1.579 57.884 56.287 0.030 0.000 0.931 345 K CB -0.174 32.346 32.500 0.032 0.000 0.714 345 K HN 0.557 nan 8.250 nan 0.000 0.440 346 K N 1.548 121.968 120.400 0.033 0.000 2.032 346 K HA -0.168 4.192 4.320 0.067 0.000 0.209 346 K C 2.080 178.702 176.600 0.036 0.000 1.048 346 K CA 1.282 57.587 56.287 0.031 0.000 0.927 346 K CB -0.148 32.368 32.500 0.027 0.000 0.712 346 K HN 0.040 nan 8.250 nan 0.000 0.441 347 L N 0.980 122.226 121.223 0.038 0.000 2.012 347 L HA -0.214 4.166 4.340 0.067 0.000 0.210 347 L C 2.537 179.437 176.870 0.051 0.000 1.073 347 L CA 1.181 56.044 54.840 0.037 0.000 0.748 347 L CB -0.379 41.696 42.059 0.027 0.000 0.891 347 L HN 0.276 nan 8.230 nan 0.000 0.431 348 L N -0.759 120.495 121.223 0.052 0.000 2.093 348 L HA -0.168 4.212 4.340 0.067 0.000 0.208 348 L C 2.835 179.809 176.870 0.173 0.000 1.085 348 L CA 0.989 55.899 54.840 0.118 0.000 0.755 348 L CB -0.656 41.425 42.059 0.036 0.000 0.904 348 L HN 0.261 nan 8.230 nan 0.000 0.435 349 A N 0.038 122.916 122.820 0.096 0.000 1.933 349 A HA -0.214 4.146 4.320 0.067 0.000 0.218 349 A C 2.105 179.714 177.584 0.042 0.000 1.175 349 A CA 1.528 53.608 52.037 0.072 0.000 0.628 349 A CB -0.367 18.659 19.000 0.044 0.000 0.814 349 A HN 0.450 nan 8.150 nan 0.000 0.444 350 E N -0.217 120.005 120.200 0.037 0.000 2.153 350 E HA -0.073 4.317 4.350 0.067 0.000 0.194 350 E C 1.975 178.577 176.600 0.004 0.000 0.988 350 E CA 0.817 57.226 56.400 0.015 0.000 0.811 350 E CB -0.256 29.454 29.700 0.018 0.000 0.746 350 E HN 0.607 nan 8.360 nan 0.000 0.466 351 A N 0.287 123.133 122.820 0.043 0.000 2.239 351 A HA 0.160 4.520 4.320 0.067 0.000 0.209 351 A C 1.691 179.175 177.584 -0.166 0.000 1.171 351 A CA 0.973 53.022 52.037 0.019 0.000 0.768 351 A CB -0.382 18.727 19.000 0.181 0.000 0.790 351 A HN 0.366 nan 8.150 nan 0.000 0.478 352 G N -2.580 106.105 108.800 -0.192 0.000 2.179 352 G HA2 -0.198 3.802 3.960 0.067 0.000 0.220 352 G HA3 -0.198 3.802 3.960 0.067 0.000 0.220 352 G C -0.096 174.511 174.900 -0.487 0.000 0.990 352 G CA -0.089 44.801 45.100 -0.349 0.000 0.646 352 G HN 0.304 nan 8.290 nan 0.000 0.517 353 F N 1.980 121.905 119.950 -0.043 0.000 2.394 353 F HA 0.674 5.242 4.527 0.067 0.000 0.340 353 F C 1.050 176.835 175.800 -0.025 0.000 1.105 353 F CA 0.426 58.404 58.000 -0.037 0.000 1.124 353 F CB 1.883 40.858 39.000 -0.042 0.000 1.145 353 F HN 0.241 nan 8.300 nan 0.000 0.505 354 T N -1.168 113.481 114.554 0.159 0.000 2.864 354 T HA 0.658 5.049 4.350 0.067 0.000 0.289 354 T C 0.750 175.500 174.700 0.084 0.000 1.082 354 T CA -0.348 61.804 62.100 0.087 0.000 1.009 354 T CB 1.451 70.340 68.868 0.034 0.000 1.234 354 T HN 0.560 nan 8.240 nan 0.000 0.526 355 A N 0.445 123.296 122.820 0.052 0.000 1.908 355 A HA -0.085 4.275 4.320 0.067 0.000 0.218 355 A C 1.946 179.553 177.584 0.039 0.000 1.181 355 A CA 2.367 54.429 52.037 0.041 0.000 0.627 355 A CB -1.348 17.669 19.000 0.027 0.000 0.818 355 A HN 0.947 nan 8.150 nan 0.000 0.445 356 D N -0.360 120.060 120.400 0.033 0.000 2.178 356 D HA -0.069 4.611 4.640 0.067 0.000 0.202 356 D C 0.391 176.713 176.300 0.036 0.000 0.974 356 D CA 1.016 55.032 54.000 0.026 0.000 0.841 356 D CB 0.032 40.840 40.800 0.014 0.000 0.953 356 D HN 0.431 nan 8.370 nan 0.000 0.478 357 K N 1.143 121.576 120.400 0.055 0.000 2.842 357 K HA 0.293 4.653 4.320 0.067 0.000 0.176 357 K C -2.600 174.112 176.600 0.187 0.000 1.080 357 K CA -1.568 54.766 56.287 0.079 0.000 0.954 357 K CB 2.080 34.595 32.500 0.025 0.000 1.203 357 K HN 0.162 nan 8.250 nan 0.000 0.611 358 P HA 0.090 nan 4.420 nan 0.000 0.275 358 P C -0.342 177.049 177.300 0.152 0.000 1.266 358 P CA -0.788 62.402 63.100 0.150 0.000 0.793 358 P CB 0.789 32.521 31.700 0.052 0.000 1.074 359 L N 0.508 121.658 121.223 -0.121 0.000 2.265 359 L HA 0.435 4.815 4.340 0.067 0.000 0.288 359 L C -0.615 176.206 176.870 -0.081 0.000 1.058 359 L CA 0.619 55.259 54.840 -0.333 0.000 0.809 359 L CB 0.059 41.638 42.059 -0.799 0.000 1.179 359 L HN 0.271 nan 8.230 nan 0.000 0.429 360 T N 6.660 121.232 114.554 0.031 0.000 2.848 360 T HA 0.756 5.146 4.350 0.067 0.000 0.285 360 T C -0.924 173.877 174.700 0.167 0.000 0.995 360 T CA -0.125 61.975 62.100 -0.000 0.000 0.970 360 T CB 0.941 69.814 68.868 0.009 0.000 0.976 360 T HN 0.510 nan 8.240 nan 0.000 0.441 361 F N -0.448 119.543 119.950 0.067 0.000 2.779 361 F HA 0.693 5.260 4.527 0.066 0.000 0.316 361 F C -1.502 174.366 175.800 0.115 0.000 1.164 361 F CA -1.383 56.701 58.000 0.139 0.000 0.924 361 F CB 0.731 39.917 39.000 0.310 0.000 1.348 361 F HN 0.238 nan 8.300 nan 0.000 0.467 362 D N 1.776 122.419 120.400 0.405 0.000 2.225 362 D HA 0.414 5.094 4.640 0.067 0.000 0.249 362 D C -1.051 175.469 176.300 0.367 0.000 1.052 362 D CA -0.069 54.092 54.000 0.268 0.000 0.909 362 D CB 2.550 43.484 40.800 0.222 0.000 1.186 362 D HN 0.708 nan 8.370 nan 0.000 0.431 363 L N 2.714 124.098 121.223 0.269 0.000 2.345 363 L HA 0.304 4.684 4.340 0.067 0.000 0.274 363 L C -1.422 175.638 176.870 0.315 0.000 0.999 363 L CA -0.905 54.125 54.840 0.317 0.000 0.849 363 L CB 1.062 43.275 42.059 0.256 0.000 1.220 363 L HN 0.147 nan 8.230 nan 0.000 0.422 364 L N 6.483 127.890 121.223 0.307 0.000 2.289 364 L HA 0.554 4.934 4.340 0.067 0.000 0.285 364 L C -0.953 176.098 176.870 0.302 0.000 1.049 364 L CA 0.004 54.989 54.840 0.242 0.000 0.804 364 L CB 1.058 43.246 42.059 0.215 0.000 1.195 364 L HN 0.534 nan 8.230 nan 0.000 0.428 365 Y N 2.647 122.934 120.300 -0.022 0.000 2.615 365 Y HA 0.614 5.204 4.550 0.066 0.000 0.341 365 Y C -0.898 174.566 175.900 -0.726 0.000 1.089 365 Y CA -1.521 56.390 58.100 -0.314 0.000 1.049 365 Y CB 0.867 39.283 38.460 -0.074 0.000 1.296 365 Y HN 0.698 nan 8.280 nan 0.000 0.470 366 N N 0.400 118.510 118.700 -0.983 0.000 2.455 366 N HA 0.125 4.905 4.740 0.067 0.000 0.280 366 N C -0.726 174.722 175.510 -0.103 0.000 1.055 366 N CA -0.357 52.269 53.050 -0.707 0.000 0.961 366 N CB 1.287 39.512 38.487 -0.436 0.000 1.121 366 N HN 0.792 nan 8.380 nan 0.000 0.476 367 T N 1.305 115.769 114.554 -0.150 0.000 2.656 367 T HA 0.037 4.427 4.350 0.067 0.000 0.258 367 T C 0.249 175.037 174.700 0.146 0.000 1.020 367 T CA 0.688 62.797 62.100 0.014 0.000 1.191 367 T CB -0.507 68.350 68.868 -0.018 0.000 1.004 367 T HN 0.724 nan 8.240 nan 0.000 0.498 368 S N 1.819 117.672 115.700 0.254 0.000 2.580 368 S HA 0.209 4.719 4.470 0.067 0.000 0.281 368 S C 0.303 174.956 174.600 0.089 0.000 1.129 368 S CA -0.864 57.428 58.200 0.153 0.000 0.862 368 S CB 1.469 64.789 63.200 0.200 0.000 1.090 368 S HN 0.570 nan 8.310 nan 0.000 0.451 369 D N 1.439 121.842 120.400 0.005 0.000 2.091 369 D HA -0.069 4.611 4.640 0.067 0.000 0.199 369 D C 1.940 178.197 176.300 -0.072 0.000 0.980 369 D CA 1.369 55.359 54.000 -0.017 0.000 0.831 369 D CB -0.034 40.750 40.800 -0.026 0.000 0.987 369 D HN 0.431 nan 8.370 nan 0.000 0.460 370 L N 1.458 122.599 121.223 -0.137 0.000 2.013 370 L HA -0.212 4.168 4.340 0.067 0.000 0.212 370 L C 2.264 179.025 176.870 -0.181 0.000 1.073 370 L CA 1.896 56.621 54.840 -0.193 0.000 0.753 370 L CB -0.742 41.160 42.059 -0.263 0.000 0.890 370 L HN 0.120 nan 8.230 nan 0.000 0.432 371 H N -0.332 118.754 119.070 0.026 0.000 2.395 371 H HA -0.124 4.472 4.556 0.066 0.000 0.299 371 H C 2.194 177.297 175.328 -0.374 0.000 1.070 371 H CA 1.507 57.534 56.048 -0.035 0.000 1.356 371 H CB -0.228 29.571 29.762 0.060 0.000 1.401 371 H HN 0.449 nan 8.280 nan 0.000 0.524 372 K N 1.629 121.806 120.400 -0.372 0.000 2.032 372 K HA -0.152 4.208 4.320 0.067 0.000 0.209 372 K C 2.012 178.471 176.600 -0.235 0.000 1.048 372 K CA 1.333 57.322 56.287 -0.497 0.000 0.927 372 K CB 0.112 32.541 32.500 -0.119 0.000 0.712 372 K HN 0.146 nan 8.250 nan 0.000 0.441 373 K N 0.555 120.877 120.400 -0.131 0.000 2.032 373 K HA -0.138 4.222 4.320 0.067 0.000 0.209 373 K C 2.212 178.757 176.600 -0.091 0.000 1.048 373 K CA 1.687 57.919 56.287 -0.092 0.000 0.927 373 K CB -0.225 32.231 32.500 -0.073 0.000 0.712 373 K HN 0.191 nan 8.250 nan 0.000 0.441 374 L N 0.384 121.564 121.223 -0.072 0.000 2.083 374 L HA -0.161 4.219 4.340 0.067 0.000 0.209 374 L C 2.599 179.453 176.870 -0.027 0.000 1.083 374 L CA 1.081 55.903 54.840 -0.031 0.000 0.752 374 L CB -0.642 41.432 42.059 0.024 0.000 0.899 374 L HN 0.181 nan 8.230 nan 0.000 0.433 375 A N 0.422 123.191 122.820 -0.084 0.000 1.930 375 A HA -0.134 4.226 4.320 0.067 0.000 0.217 375 A C 2.258 179.766 177.584 -0.127 0.000 1.175 375 A CA 1.316 53.285 52.037 -0.113 0.000 0.627 375 A CB -0.584 18.283 19.000 -0.222 0.000 0.815 375 A HN 0.327 nan 8.150 nan 0.000 0.443 376 I N -0.168 120.332 120.570 -0.116 0.000 2.127 376 I HA -0.317 3.893 4.170 0.067 0.000 0.241 376 I C 2.998 179.063 176.117 -0.088 0.000 1.075 376 I CA 1.211 62.462 61.300 -0.081 0.000 1.334 376 I CB -0.383 37.579 38.000 -0.063 0.000 1.040 376 I HN 0.363 nan 8.210 nan 0.000 0.405 377 A N 0.234 122.997 122.820 -0.095 0.000 1.902 377 A HA -0.152 4.208 4.320 0.067 0.000 0.217 377 A C 2.431 179.922 177.584 -0.155 0.000 1.181 377 A CA 1.748 53.724 52.037 -0.100 0.000 0.623 377 A CB -0.929 18.016 19.000 -0.091 0.000 0.818 377 A HN 0.260 nan 8.150 nan 0.000 0.443 378 V N -0.274 119.506 119.914 -0.224 0.000 2.358 378 V HA -0.215 3.945 4.120 0.067 0.000 0.246 378 V C 3.059 178.910 176.094 -0.405 0.000 1.047 378 V CA 1.798 63.827 62.300 -0.452 0.000 1.035 378 V CB -1.169 30.267 31.823 -0.644 0.000 0.658 378 V HN 0.625 nan 8.190 nan 0.000 0.452 379 A N -0.517 122.178 122.820 -0.207 0.000 1.883 379 A HA -0.283 4.077 4.320 0.067 0.000 0.217 379 A C 2.583 180.165 177.584 -0.004 0.000 1.186 379 A CA 2.522 54.528 52.037 -0.051 0.000 0.624 379 A CB -0.946 18.026 19.000 -0.046 0.000 0.822 379 A HN 0.502 nan 8.150 nan 0.000 0.444 380 S N -0.605 115.071 115.700 -0.039 0.000 2.368 380 S HA -0.115 4.395 4.470 0.067 0.000 0.225 380 S C 1.926 176.527 174.600 0.001 0.000 1.030 380 S CA 1.428 59.618 58.200 -0.016 0.000 0.999 380 S CB -0.535 62.646 63.200 -0.032 0.000 0.844 380 S HN 0.472 nan 8.310 nan 0.000 0.459 381 I N -0.094 120.451 120.570 -0.042 0.000 2.202 381 I HA -0.152 4.058 4.170 0.067 0.000 0.242 381 I C 2.239 178.412 176.117 0.094 0.000 1.091 381 I CA 1.081 62.366 61.300 -0.025 0.000 1.368 381 I CB -0.406 37.523 38.000 -0.118 0.000 1.058 381 I HN 0.415 nan 8.210 nan 0.000 0.410 382 W N 1.550 122.840 121.300 -0.017 0.000 2.358 382 W HA -0.195 4.505 4.660 0.067 0.000 0.303 382 W C 2.674 179.178 176.519 -0.025 0.000 1.208 382 W CA 1.101 58.438 57.345 -0.013 0.000 1.274 382 W CB -0.864 28.587 29.460 -0.016 0.000 1.138 382 W HN 0.097 nan 8.180 nan 0.000 0.515 383 K N 1.158 121.667 120.400 0.183 0.000 2.002 383 K HA -0.208 4.152 4.320 0.067 0.000 0.209 383 K C 2.065 178.707 176.600 0.071 0.000 1.048 383 K CA 2.117 58.454 56.287 0.084 0.000 0.930 383 K CB -0.726 31.799 32.500 0.041 0.000 0.714 383 K HN -0.060 nan 8.250 nan 0.000 0.438 384 K N -0.113 120.328 120.400 0.068 0.000 1.985 384 K HA -0.146 4.214 4.320 0.067 0.000 0.210 384 K C 1.652 178.291 176.600 0.066 0.000 1.047 384 K CA 1.923 58.243 56.287 0.054 0.000 0.932 384 K CB -0.246 32.278 32.500 0.041 0.000 0.716 384 K HN 0.133 nan 8.250 nan 0.000 0.439 385 N N 0.291 119.047 118.700 0.094 0.000 2.396 385 N HA -0.101 4.679 4.740 0.067 0.000 0.180 385 N C 1.174 176.743 175.510 0.099 0.000 1.028 385 N CA 0.797 53.909 53.050 0.103 0.000 0.893 385 N CB 0.183 38.755 38.487 0.142 0.000 0.967 385 N HN 0.224 nan 8.380 nan 0.000 0.440 386 L N -2.189 119.094 121.223 0.100 0.000 3.515 386 L HA 0.393 4.773 4.340 0.067 0.000 0.322 386 L C 0.685 177.569 176.870 0.023 0.000 1.225 386 L CA 0.515 55.388 54.840 0.055 0.000 1.104 386 L CB 0.203 42.288 42.059 0.043 0.000 1.506 386 L HN 0.124 nan 8.230 nan 0.000 0.624 387 G N 0.915 109.735 108.800 0.034 0.000 2.198 387 G HA2 -0.219 3.781 3.960 0.067 0.000 0.260 387 G HA3 -0.219 3.781 3.960 0.067 0.000 0.260 387 G C 0.166 175.056 174.900 -0.018 0.000 1.025 387 G CA 0.535 45.643 45.100 0.013 0.000 0.769 387 G HN 0.948 nan 8.290 nan 0.000 0.507 388 V N -2.716 117.179 119.914 -0.031 0.000 2.612 388 V HA 0.792 4.953 4.120 0.067 0.000 0.301 388 V C -0.038 175.994 176.094 -0.103 0.000 1.046 388 V CA -1.737 60.508 62.300 -0.090 0.000 0.946 388 V CB 1.880 33.629 31.823 -0.123 0.000 1.003 388 V HN 0.184 nan 8.190 nan 0.000 0.459 389 N N 2.751 121.354 118.700 -0.161 0.000 2.421 389 N HA 0.600 5.380 4.740 0.067 0.000 0.285 389 N C -0.539 174.762 175.510 -0.348 0.000 1.027 389 N CA -0.257 52.692 53.050 -0.168 0.000 0.918 389 N CB 2.048 40.474 38.487 -0.101 0.000 1.152 389 N HN 0.995 nan 8.380 nan 0.000 0.485 390 V N 0.189 119.930 119.914 -0.290 0.000 2.680 390 V HA 0.577 4.737 4.120 0.067 0.000 0.309 390 V C -0.519 175.478 176.094 -0.161 0.000 1.052 390 V CA -0.931 61.124 62.300 -0.409 0.000 0.908 390 V CB 1.958 33.542 31.823 -0.398 0.000 1.001 390 V HN 0.426 nan 8.190 nan 0.000 0.431 391 N N 4.120 122.755 118.700 -0.108 0.000 2.425 391 N HA 0.497 5.277 4.740 0.067 0.000 0.268 391 N C -0.818 174.726 175.510 0.058 0.000 0.991 391 N CA -0.283 52.763 53.050 -0.005 0.000 0.931 391 N CB 1.741 40.239 38.487 0.017 0.000 1.130 391 N HN 0.596 nan 8.380 nan 0.000 0.493 392 L N 2.037 123.312 121.223 0.086 0.000 2.371 392 L HA 0.254 4.634 4.340 0.067 0.000 0.272 392 L C 0.574 177.544 176.870 0.167 0.000 1.124 392 L CA 0.411 55.358 54.840 0.178 0.000 0.816 392 L CB 0.282 42.469 42.059 0.213 0.000 1.129 392 L HN 0.440 nan 8.230 nan 0.000 0.448 393 E N 2.580 122.879 120.200 0.165 0.000 2.290 393 E HA 0.322 4.712 4.350 0.067 0.000 0.274 393 E C -1.238 175.188 176.600 -0.291 0.000 0.889 393 E CA -0.782 55.618 56.400 0.000 0.000 0.760 393 E CB 1.896 31.616 29.700 0.033 0.000 1.206 393 E HN 0.607 nan 8.360 nan 0.000 0.419 394 N N 2.534 120.975 118.700 -0.432 0.000 2.370 394 N HA 0.331 5.111 4.740 0.067 0.000 0.303 394 N C -0.789 174.495 175.510 -0.376 0.000 1.103 394 N CA -0.653 51.911 53.050 -0.810 0.000 0.848 394 N CB 2.243 40.261 38.487 -0.782 0.000 1.235 394 N HN 0.415 nan 8.380 nan 0.000 0.496 395 Q N 0.193 119.789 119.800 -0.340 0.000 2.359 395 Q HA 0.237 4.617 4.340 0.067 0.000 0.274 395 Q C -1.041 174.905 176.000 -0.089 0.000 1.074 395 Q CA -0.812 54.911 55.803 -0.134 0.000 0.810 395 Q CB 2.308 31.042 28.738 -0.007 0.000 1.342 395 Q HN 0.528 nan 8.270 nan 0.000 0.427 396 E N 1.263 121.460 120.200 -0.004 0.000 2.418 396 E HA -0.128 4.262 4.350 0.067 0.000 0.261 396 E C 0.476 177.177 176.600 0.168 0.000 1.070 396 E CA 0.181 56.620 56.400 0.066 0.000 0.931 396 E CB 0.400 30.143 29.700 0.071 0.000 0.954 396 E HN 0.712 nan 8.360 nan 0.000 0.439 397 W N 3.732 125.038 121.300 0.010 0.000 2.290 397 W HA -0.369 4.331 4.660 0.067 0.000 0.328 397 W C 1.814 178.416 176.519 0.139 0.000 1.272 397 W CA 2.231 59.627 57.345 0.086 0.000 1.262 397 W CB -0.070 29.416 29.460 0.044 0.000 1.151 397 W HN 0.575 nan 8.180 nan 0.000 0.473 398 K N -0.515 119.966 120.400 0.135 0.000 2.032 398 K HA -0.195 4.165 4.320 0.067 0.000 0.209 398 K C 1.983 178.559 176.600 -0.039 0.000 1.048 398 K CA 2.441 58.715 56.287 -0.021 0.000 0.927 398 K CB -0.498 32.050 32.500 0.080 0.000 0.712 398 K HN 0.044 nan 8.250 nan 0.000 0.441 399 T N 0.918 115.489 114.554 0.028 0.000 2.746 399 T HA -0.148 4.242 4.350 0.067 0.000 0.267 399 T C 1.367 176.076 174.700 0.016 0.000 1.039 399 T CA 1.277 63.389 62.100 0.021 0.000 1.142 399 T CB -0.380 68.510 68.868 0.038 0.000 0.866 399 T HN 0.279 nan 8.240 nan 0.000 0.444 400 F N 2.140 121.998 119.950 -0.152 0.000 2.095 400 F HA -0.081 4.486 4.527 0.066 0.000 0.298 400 F C 1.879 177.497 175.800 -0.304 0.000 1.104 400 F CA 1.132 59.002 58.000 -0.215 0.000 1.232 400 F CB -0.654 38.225 39.000 -0.201 0.000 0.987 400 F HN 0.071 nan 8.300 nan 0.000 0.475 401 L N -0.311 120.649 121.223 -0.439 0.000 2.056 401 L HA -0.202 4.178 4.340 0.067 0.000 0.207 401 L C 2.200 178.902 176.870 -0.280 0.000 1.078 401 L CA 1.464 55.972 54.840 -0.554 0.000 0.749 401 L CB -0.998 40.749 42.059 -0.520 0.000 0.901 401 L HN 0.073 nan 8.230 nan 0.000 0.433 402 D N -0.282 120.035 120.400 -0.137 0.000 2.117 402 D HA -0.147 4.534 4.640 0.067 0.000 0.197 402 D C 2.178 178.450 176.300 -0.046 0.000 0.987 402 D CA 1.583 55.564 54.000 -0.031 0.000 0.829 402 D CB -0.264 40.527 40.800 -0.015 0.000 0.961 402 D HN 0.228 nan 8.370 nan 0.000 0.460 403 T N 0.888 115.379 114.554 -0.106 0.000 2.699 403 T HA -0.165 4.225 4.350 0.067 0.000 0.268 403 T C 2.028 176.648 174.700 -0.133 0.000 1.036 403 T CA 1.176 63.224 62.100 -0.088 0.000 1.147 403 T CB -0.051 68.766 68.868 -0.085 0.000 0.862 403 T HN 0.166 nan 8.240 nan 0.000 0.446 404 R N -0.207 120.048 120.500 -0.409 0.000 2.092 404 R HA -0.023 4.357 4.340 0.067 0.000 0.231 404 R C 2.517 178.752 176.300 -0.108 0.000 1.119 404 R CA 1.034 56.807 56.100 -0.544 0.000 0.970 404 R CB -0.277 29.461 30.300 -0.937 0.000 0.864 404 R HN 0.508 nan 8.270 nan 0.000 0.440 405 H N 0.835 119.868 119.070 -0.061 0.000 2.387 405 H HA -0.093 4.503 4.556 0.066 0.000 0.299 405 H C 1.941 177.349 175.328 0.134 0.000 1.090 405 H CA 1.382 57.450 56.048 0.032 0.000 1.332 405 H CB 0.099 29.836 29.762 -0.042 0.000 1.386 405 H HN 0.344 nan 8.280 nan 0.000 0.516 406 Q N -0.167 119.741 119.800 0.180 0.000 2.291 406 Q HA -0.008 4.372 4.340 0.067 0.000 0.206 406 Q C 1.201 177.254 176.000 0.088 0.000 0.976 406 Q CA 0.642 56.518 55.803 0.123 0.000 0.875 406 Q CB 0.191 28.974 28.738 0.074 0.000 0.927 406 Q HN 0.572 nan 8.270 nan 0.000 0.450 407 G N 1.257 110.155 108.800 0.164 0.000 2.338 407 G HA2 -0.293 3.707 3.960 0.067 0.000 0.296 407 G HA3 -0.293 3.707 3.960 0.067 0.000 0.296 407 G C 0.465 175.215 174.900 -0.251 0.000 1.040 407 G CA 0.741 45.764 45.100 -0.128 0.000 1.004 407 G HN 0.466 nan 8.290 nan 0.000 0.509 408 T N -2.621 111.904 114.554 -0.049 0.000 3.043 408 T HA 0.486 4.876 4.350 0.067 0.000 0.272 408 T C 0.979 175.650 174.700 -0.049 0.000 0.990 408 T CA 0.277 62.323 62.100 -0.090 0.000 0.897 408 T CB 0.033 68.888 68.868 -0.022 0.000 1.111 408 T HN 1.097 nan 8.240 nan 0.000 0.529 409 F N 1.847 121.763 119.950 -0.057 0.000 2.456 409 F HA 0.593 5.160 4.527 0.067 0.000 0.306 409 F C 0.697 176.460 175.800 -0.062 0.000 1.278 409 F CA -0.800 57.178 58.000 -0.037 0.000 1.264 409 F CB 0.159 39.129 39.000 -0.050 0.000 1.253 409 F HN -0.255 nan 8.300 nan 0.000 0.554 410 D N -0.097 120.329 120.400 0.044 0.000 2.844 410 D HA 0.190 4.870 4.640 0.067 0.000 0.271 410 D C -0.178 175.843 176.300 -0.465 0.000 1.386 410 D CA 0.884 54.691 54.000 -0.321 0.000 1.053 410 D CB 0.037 40.789 40.800 -0.080 0.000 1.107 410 D HN 0.257 nan 8.370 nan 0.000 0.395 411 V N 0.406 120.296 119.914 -0.041 0.000 2.680 411 V HA 0.756 4.916 4.120 0.067 0.000 0.309 411 V C -0.558 175.738 176.094 0.337 0.000 1.052 411 V CA -0.829 61.532 62.300 0.101 0.000 0.908 411 V CB 1.824 33.648 31.823 0.002 0.000 1.001 411 V HN 0.372 nan 8.190 nan 0.000 0.431 412 A N 3.415 126.402 122.820 0.278 0.000 2.498 412 A HA 0.768 5.128 4.320 0.067 0.000 0.298 412 A C -0.489 177.205 177.584 0.183 0.000 1.075 412 A CA -0.834 51.297 52.037 0.157 0.000 0.714 412 A CB 1.678 20.507 19.000 -0.284 0.000 1.299 412 A HN 0.713 nan 8.150 nan 0.000 0.407 413 R N 1.335 121.974 120.500 0.233 0.000 2.288 413 R HA 0.486 4.867 4.340 0.067 0.000 0.330 413 R C -0.348 175.777 176.300 -0.292 0.000 1.069 413 R CA 0.566 56.631 56.100 -0.059 0.000 0.941 413 R CB 0.040 30.342 30.300 0.003 0.000 0.998 413 R HN 0.888 nan 8.270 nan 0.000 0.452 414 A N 2.676 125.073 122.820 -0.705 0.000 2.384 414 A HA 0.824 5.184 4.320 0.067 0.000 0.312 414 A C -0.685 176.418 177.584 -0.802 0.000 1.113 414 A CA -0.453 51.114 52.037 -0.784 0.000 0.779 414 A CB 2.086 20.358 19.000 -1.213 0.000 1.307 414 A HN 0.744 nan 8.150 nan 0.000 0.436 415 G N -0.238 108.386 108.800 -0.294 0.000 2.753 415 G HA2 0.526 4.526 3.960 0.067 0.000 0.297 415 G HA3 0.526 4.526 3.960 0.067 0.000 0.297 415 G C -1.508 173.580 174.900 0.314 0.000 1.430 415 G CA -0.242 44.905 45.100 0.078 0.000 1.040 415 G HN 0.793 nan 8.290 nan 0.000 0.530 416 W N 2.523 123.969 121.300 0.244 0.000 2.739 416 W HA 0.548 5.250 4.660 0.070 0.000 0.331 416 W C -1.318 175.079 176.519 -0.204 0.000 1.049 416 W CA -0.870 56.460 57.345 -0.025 0.000 1.234 416 W CB 2.051 31.450 29.460 -0.102 0.000 1.404 416 W HN 0.529 nan 8.180 nan 0.000 0.477 417 c N 4.467 122.589 118.600 -0.796 0.000 2.351 417 c HA 0.643 5.253 4.570 0.067 0.000 0.326 417 c C 0.931 174.556 174.090 -0.776 0.000 1.272 417 c CA -0.473 55.467 56.329 -0.648 0.000 1.650 417 c CB 0.434 42.596 42.510 -0.580 0.000 2.257 417 c HN 0.698 nan 8.230 nan 0.000 0.505 418 A N 2.558 125.161 122.820 -0.361 0.000 2.555 418 A HA 0.145 4.505 4.320 0.067 0.000 0.233 418 A C 0.846 178.292 177.584 -0.229 0.000 1.060 418 A CA 0.525 52.413 52.037 -0.247 0.000 0.759 418 A CB 0.210 19.201 19.000 -0.016 0.000 0.995 418 A HN 0.925 nan 8.150 nan 0.000 0.506 419 D N -1.136 119.181 120.400 -0.138 0.000 2.423 419 D HA 0.178 4.859 4.640 0.067 0.000 0.212 419 D C -0.432 176.011 176.300 0.240 0.000 1.060 419 D CA 1.253 55.307 54.000 0.090 0.000 0.872 419 D CB 0.281 41.186 40.800 0.175 0.000 1.012 419 D HN 0.662 nan 8.370 nan 0.000 0.503 420 Y N -1.228 119.108 120.300 0.061 0.000 2.544 420 Y HA 0.487 5.075 4.550 0.064 0.000 0.342 420 Y C -0.729 175.163 175.900 -0.014 0.000 1.062 420 Y CA -1.553 56.560 58.100 0.022 0.000 1.023 420 Y CB 0.457 38.919 38.460 0.004 0.000 1.308 420 Y HN -0.402 nan 8.280 nan 0.000 0.457 421 N N 3.167 121.893 118.700 0.042 0.000 2.663 421 N HA 0.205 4.985 4.740 0.067 0.000 0.250 421 N C -1.122 174.331 175.510 -0.094 0.000 1.129 421 N CA 0.418 53.438 53.050 -0.049 0.000 0.995 421 N CB -0.163 38.331 38.487 0.013 0.000 1.324 421 N HN 0.785 nan 8.380 nan 0.000 0.512 422 E N 2.558 122.612 120.200 -0.243 0.000 2.400 422 E HA 0.219 4.609 4.350 0.067 0.000 0.285 422 E C -2.387 173.939 176.600 -0.457 0.000 1.005 422 E CA -1.409 54.801 56.400 -0.317 0.000 0.816 422 E CB 1.745 31.251 29.700 -0.324 0.000 1.220 422 E HN 0.078 nan 8.360 nan 0.000 0.426 423 P HA -0.136 nan 4.420 nan 0.000 0.217 423 P C 1.147 178.089 177.300 -0.597 0.000 1.148 423 P CA 2.047 64.753 63.100 -0.657 0.000 0.828 423 P CB 0.091 31.182 31.700 -1.015 0.000 0.783 424 T N -4.774 109.417 114.554 -0.606 0.000 3.035 424 T HA -0.040 4.350 4.350 0.067 0.000 0.268 424 T C 1.953 176.452 174.700 -0.335 0.000 1.109 424 T CA 1.013 62.910 62.100 -0.339 0.000 1.119 424 T CB -1.069 67.755 68.868 -0.073 0.000 0.900 424 T HN -0.016 nan 8.240 nan 0.000 0.503 425 S N 0.013 115.347 115.700 -0.610 0.000 2.400 425 S HA -0.040 4.470 4.470 0.067 0.000 0.232 425 S C 1.309 175.749 174.600 -0.267 0.000 1.025 425 S CA 0.884 58.684 58.200 -0.666 0.000 0.993 425 S CB -0.563 61.972 63.200 -1.109 0.000 0.808 425 S HN 0.561 nan 8.310 nan 0.000 0.478 426 F N 1.026 120.747 119.950 -0.382 0.000 2.164 426 F HA 0.293 4.858 4.527 0.064 0.000 0.287 426 F C 2.056 177.643 175.800 -0.355 0.000 1.086 426 F CA 0.601 58.301 58.000 -0.499 0.000 1.249 426 F CB -0.718 37.859 39.000 -0.705 0.000 1.059 426 F HN 0.092 nan 8.300 nan 0.000 0.490 427 L N 0.174 121.381 121.223 -0.026 0.000 2.081 427 L HA -0.291 4.089 4.340 0.067 0.000 0.212 427 L C 2.010 178.958 176.870 0.129 0.000 1.080 427 L CA 1.169 56.098 54.840 0.149 0.000 0.754 427 L CB -0.756 41.333 42.059 0.051 0.000 0.893 427 L HN 0.179 nan 8.230 nan 0.000 0.433 428 N N -0.488 118.118 118.700 -0.157 0.000 2.289 428 N HA -0.152 4.628 4.740 0.067 0.000 0.184 428 N C 1.919 177.293 175.510 -0.227 0.000 1.016 428 N CA 1.810 54.680 53.050 -0.300 0.000 0.872 428 N CB -0.464 37.417 38.487 -1.010 0.000 0.973 428 N HN 0.487 nan 8.380 nan 0.000 0.433 429 T N -2.246 112.133 114.554 -0.291 0.000 3.035 429 T HA 0.024 4.414 4.350 0.067 0.000 0.268 429 T C 1.403 176.002 174.700 -0.169 0.000 1.109 429 T CA 0.654 62.583 62.100 -0.285 0.000 1.119 429 T CB -0.014 68.430 68.868 -0.706 0.000 0.900 429 T HN -0.005 nan 8.240 nan 0.000 0.503 430 M N 0.899 120.462 119.600 -0.061 0.000 2.453 430 M HA 0.410 4.930 4.480 0.067 0.000 0.239 430 M C 0.199 176.560 176.300 0.103 0.000 1.151 430 M CA -0.168 55.058 55.300 -0.124 0.000 0.989 430 M CB -0.662 31.630 32.600 -0.514 0.000 1.548 430 M HN 0.293 nan 8.290 nan 0.000 0.479 431 L N 0.350 121.720 121.223 0.246 0.000 2.485 431 L HA 0.005 4.386 4.340 0.067 0.000 0.275 431 L C 1.725 178.668 176.870 0.122 0.000 1.207 431 L CA -0.271 54.731 54.840 0.270 0.000 0.855 431 L CB 0.436 42.627 42.059 0.221 0.000 1.114 431 L HN 0.233 nan 8.230 nan 0.000 0.485 432 S N 1.120 116.869 115.700 0.081 0.000 2.380 432 S HA -0.201 4.309 4.470 0.067 0.000 0.229 432 S C 1.138 175.747 174.600 0.016 0.000 1.043 432 S CA 1.885 60.088 58.200 0.006 0.000 1.038 432 S CB -0.270 62.925 63.200 -0.007 0.000 0.872 432 S HN 0.911 nan 8.310 nan 0.000 0.456 433 D N 0.618 121.042 120.400 0.041 0.000 2.342 433 D HA 0.151 4.831 4.640 0.067 0.000 0.221 433 D C 0.318 176.639 176.300 0.035 0.000 1.101 433 D CA -0.052 53.967 54.000 0.031 0.000 0.837 433 D CB -0.359 40.461 40.800 0.033 0.000 0.938 433 D HN 0.170 nan 8.370 nan 0.000 0.508 434 S N 0.428 116.161 115.700 0.055 0.000 2.537 434 S HA 0.080 4.590 4.470 0.067 0.000 0.286 434 S C 1.593 176.197 174.600 0.007 0.000 1.299 434 S CA 0.118 58.364 58.200 0.076 0.000 1.067 434 S CB 0.714 63.981 63.200 0.113 0.000 0.864 434 S HN 0.304 nan 8.310 nan 0.000 0.494 435 S N 3.976 119.665 115.700 -0.018 0.000 2.442 435 S HA -0.117 4.393 4.470 0.067 0.000 0.236 435 S C 1.025 175.609 174.600 -0.027 0.000 1.007 435 S CA 1.280 59.453 58.200 -0.045 0.000 0.965 435 S CB -0.653 62.495 63.200 -0.087 0.000 0.773 435 S HN 0.868 nan 8.310 nan 0.000 0.504 436 N N 1.735 120.400 118.700 -0.058 0.000 2.398 436 N HA 0.117 4.897 4.740 0.067 0.000 0.188 436 N C 0.186 175.579 175.510 -0.195 0.000 1.122 436 N CA -0.015 52.963 53.050 -0.120 0.000 0.866 436 N CB -0.114 38.230 38.487 -0.237 0.000 0.970 436 N HN 0.254 nan 8.380 nan 0.000 0.462 437 N N 1.299 119.898 118.700 -0.169 0.000 2.819 437 N HA -0.006 4.774 4.740 0.067 0.000 0.284 437 N C 0.427 175.698 175.510 -0.398 0.000 1.196 437 N CA 0.214 53.117 53.050 -0.245 0.000 1.114 437 N CB 0.134 38.523 38.487 -0.164 0.000 1.437 437 N HN 0.233 nan 8.380 nan 0.000 0.518 438 T N -1.819 112.502 114.554 -0.388 0.000 3.113 438 T HA 0.086 4.476 4.350 0.067 0.000 0.256 438 T C 1.656 176.261 174.700 -0.159 0.000 1.131 438 T CA 0.437 62.285 62.100 -0.419 0.000 1.074 438 T CB 0.137 68.736 68.868 -0.448 0.000 0.944 438 T HN 0.271 nan 8.240 nan 0.000 0.516 439 A N 1.237 123.970 122.820 -0.144 0.000 2.119 439 A HA -0.015 4.345 4.320 0.067 0.000 0.217 439 A C 0.981 178.608 177.584 0.072 0.000 1.153 439 A CA 0.573 52.608 52.037 -0.004 0.000 0.692 439 A CB -0.860 18.070 19.000 -0.118 0.000 0.799 439 A HN 0.740 nan 8.150 nan 0.000 0.458 440 H N -3.349 115.718 119.070 -0.006 0.000 2.791 440 H HA -0.228 4.368 4.556 0.067 0.000 0.302 440 H C -0.459 174.876 175.328 0.012 0.000 1.198 440 H CA 1.118 57.160 56.048 -0.011 0.000 1.145 440 H CB -2.037 27.699 29.762 -0.043 0.000 1.385 440 H HN 0.718 nan 8.280 nan 0.000 0.409 441 Y N 1.603 121.845 120.300 -0.095 0.000 2.313 441 Y HA 0.406 4.996 4.550 0.067 0.000 0.332 441 Y C -0.161 175.676 175.900 -0.104 0.000 1.071 441 Y CA -0.374 57.652 58.100 -0.123 0.000 1.169 441 Y CB 0.853 39.176 38.460 -0.227 0.000 1.192 441 Y HN 0.039 nan 8.280 nan 0.000 0.487 442 K N 4.973 125.065 120.400 -0.512 0.000 2.640 442 K HA 0.340 4.700 4.320 0.067 0.000 0.245 442 K C -1.370 174.901 176.600 -0.549 0.000 0.962 442 K CA -0.609 55.425 56.287 -0.422 0.000 0.896 442 K CB 1.666 34.060 32.500 -0.176 0.000 1.147 442 K HN 0.533 nan 8.250 nan 0.000 0.445 443 S N 3.457 118.813 115.700 -0.575 0.000 2.756 443 S HA 0.370 4.880 4.470 0.067 0.000 0.303 443 S C -2.223 172.344 174.600 -0.056 0.000 1.135 443 S CA -1.770 56.232 58.200 -0.330 0.000 1.066 443 S CB 1.120 64.108 63.200 -0.352 0.000 1.008 443 S HN 0.230 nan 8.310 nan 0.000 0.482 444 P HA -0.005 nan 4.420 nan 0.000 0.217 444 P C 1.393 178.722 177.300 0.048 0.000 1.150 444 P CA 1.233 64.342 63.100 0.014 0.000 0.832 444 P CB 0.148 31.848 31.700 -0.000 0.000 0.787 445 A N -1.120 121.737 122.820 0.061 0.000 1.902 445 A HA -0.203 4.157 4.320 0.067 0.000 0.217 445 A C 2.121 179.782 177.584 0.128 0.000 1.181 445 A CA 1.381 53.468 52.037 0.082 0.000 0.623 445 A CB -1.825 17.228 19.000 0.088 0.000 0.818 445 A HN 0.156 nan 8.150 nan 0.000 0.443 446 F N 1.255 121.230 119.950 0.041 0.000 2.102 446 F HA -0.179 4.387 4.527 0.066 0.000 0.298 446 F C 1.813 177.656 175.800 0.071 0.000 1.105 446 F CA 2.103 60.158 58.000 0.092 0.000 1.239 446 F CB -0.196 38.916 39.000 0.186 0.000 0.991 446 F HN 0.230 nan 8.300 nan 0.000 0.474 447 D N 0.489 120.989 120.400 0.166 0.000 2.133 447 D HA -0.228 4.452 4.640 0.067 0.000 0.195 447 D C 2.103 178.392 176.300 -0.018 0.000 0.997 447 D CA 1.579 55.622 54.000 0.071 0.000 0.840 447 D CB -0.427 40.433 40.800 0.100 0.000 0.947 447 D HN 0.209 nan 8.370 nan 0.000 0.452 448 K N 0.944 121.341 120.400 -0.006 0.000 2.002 448 K HA -0.081 4.279 4.320 0.067 0.000 0.209 448 K C 2.192 178.763 176.600 -0.049 0.000 1.048 448 K CA 0.877 57.155 56.287 -0.014 0.000 0.930 448 K CB -0.656 31.845 32.500 0.001 0.000 0.714 448 K HN 0.111 nan 8.250 nan 0.000 0.438 449 L N 0.394 121.566 121.223 -0.085 0.000 1.997 449 L HA -0.247 4.133 4.340 0.067 0.000 0.216 449 L C 2.326 179.119 176.870 -0.129 0.000 1.074 449 L CA 1.179 55.950 54.840 -0.114 0.000 0.763 449 L CB -0.628 41.341 42.059 -0.149 0.000 0.890 449 L HN 0.231 nan 8.230 nan 0.000 0.434 450 I N 0.054 120.503 120.570 -0.202 0.000 2.226 450 I HA -0.228 3.982 4.170 0.067 0.000 0.245 450 I C 2.852 178.976 176.117 0.011 0.000 1.100 450 I CA 1.600 62.842 61.300 -0.096 0.000 1.374 450 I CB -1.706 36.197 38.000 -0.162 0.000 1.057 450 I HN 0.193 nan 8.210 nan 0.000 0.413 451 A N 0.624 123.447 122.820 0.006 0.000 1.940 451 A HA -0.221 4.139 4.320 0.067 0.000 0.219 451 A C 1.954 179.543 177.584 0.007 0.000 1.176 451 A CA 1.929 53.989 52.037 0.037 0.000 0.631 451 A CB -0.651 18.370 19.000 0.035 0.000 0.814 451 A HN 0.348 nan 8.150 nan 0.000 0.446 452 D N -0.382 120.009 120.400 -0.015 0.000 2.218 452 D HA -0.118 4.562 4.640 0.067 0.000 0.204 452 D C 2.264 178.542 176.300 -0.037 0.000 0.976 452 D CA 1.798 55.781 54.000 -0.029 0.000 0.853 452 D CB -0.557 40.219 40.800 -0.039 0.000 0.939 452 D HN 0.663 nan 8.370 nan 0.000 0.481 453 T N -1.313 113.223 114.554 -0.029 0.000 2.803 453 T HA -0.121 4.269 4.350 0.067 0.000 0.269 453 T C 1.939 176.644 174.700 0.008 0.000 1.052 453 T CA 0.752 62.824 62.100 -0.046 0.000 1.136 453 T CB -0.355 68.509 68.868 -0.006 0.000 0.864 453 T HN 0.173 nan 8.240 nan 0.000 0.467 454 L N -0.865 120.369 121.223 0.018 0.000 2.607 454 L HA 0.356 4.736 4.340 0.067 0.000 0.228 454 L C 2.151 179.002 176.870 -0.032 0.000 1.123 454 L CA 0.047 54.882 54.840 -0.008 0.000 0.890 454 L CB 0.018 42.032 42.059 -0.075 0.000 1.103 454 L HN 0.074 nan 8.230 nan 0.000 0.468 455 K N 0.046 120.428 120.400 -0.030 0.000 2.365 455 K HA 0.053 4.413 4.320 0.067 0.000 0.197 455 K C 0.496 177.085 176.600 -0.017 0.000 1.042 455 K CA 0.335 56.606 56.287 -0.026 0.000 0.987 455 K CB -0.058 32.426 32.500 -0.025 0.000 0.779 455 K HN 0.176 nan 8.250 nan 0.000 0.484 456 V N -2.810 117.092 119.914 -0.020 0.000 2.973 456 V HA 0.739 4.899 4.120 0.067 0.000 0.314 456 V C 0.213 176.305 176.094 -0.003 0.000 1.066 456 V CA -0.836 61.453 62.300 -0.017 0.000 1.021 456 V CB 1.680 33.482 31.823 -0.035 0.000 1.076 456 V HN -0.078 nan 8.190 nan 0.000 0.462 457 A N 1.613 124.437 122.820 0.007 0.000 2.812 457 A HA 0.522 4.882 4.320 0.067 0.000 0.294 457 A C -0.076 177.520 177.584 0.019 0.000 1.014 457 A CA -0.041 52.010 52.037 0.023 0.000 1.024 457 A CB -0.640 18.388 19.000 0.046 0.000 1.162 457 A HN 0.979 nan 8.150 nan 0.000 0.511 458 D N -0.679 119.723 120.400 0.002 0.000 2.896 458 D HA 0.211 4.891 4.640 0.067 0.000 0.241 458 D C -0.557 175.735 176.300 -0.014 0.000 1.188 458 D CA -0.287 53.713 54.000 -0.000 0.000 0.879 458 D CB 1.613 42.410 40.800 -0.005 0.000 1.553 458 D HN -0.046 nan 8.370 nan 0.000 0.515 459 D N 1.740 122.141 120.400 0.002 0.000 2.144 459 D HA -0.096 4.584 4.640 0.067 0.000 0.199 459 D C 1.520 177.804 176.300 -0.028 0.000 0.984 459 D CA 1.324 55.324 54.000 0.001 0.000 0.834 459 D CB 0.257 41.075 40.800 0.031 0.000 0.955 459 D HN 0.485 nan 8.370 nan 0.000 0.465 460 T N 0.543 115.083 114.554 -0.022 0.000 2.737 460 T HA -0.135 4.255 4.350 0.067 0.000 0.265 460 T C 1.983 176.645 174.700 -0.063 0.000 1.038 460 T CA 1.001 63.083 62.100 -0.031 0.000 1.144 460 T CB -0.165 68.694 68.868 -0.016 0.000 0.866 460 T HN 0.189 nan 8.240 nan 0.000 0.434 461 Q N 0.356 120.116 119.800 -0.067 0.000 2.119 461 Q HA 0.012 4.392 4.340 0.067 0.000 0.201 461 Q C 2.595 178.494 176.000 -0.168 0.000 0.972 461 Q CA 1.099 56.849 55.803 -0.089 0.000 0.847 461 Q CB -0.073 28.625 28.738 -0.066 0.000 0.903 461 Q HN 0.373 nan 8.270 nan 0.000 0.433 462 R N -0.341 120.034 120.500 -0.208 0.000 2.070 462 R HA -0.101 4.279 4.340 0.067 0.000 0.233 462 R C 2.474 178.374 176.300 -0.665 0.000 1.137 462 R CA 1.604 57.438 56.100 -0.444 0.000 0.945 462 R CB -0.169 29.911 30.300 -0.366 0.000 0.845 462 R HN 0.105 nan 8.270 nan 0.000 0.430 463 S N 0.539 116.049 115.700 -0.316 0.000 2.370 463 S HA -0.167 4.343 4.470 0.067 0.000 0.226 463 S C 1.629 176.171 174.600 -0.096 0.000 1.033 463 S CA 1.354 59.483 58.200 -0.118 0.000 1.011 463 S CB -0.130 63.072 63.200 0.003 0.000 0.852 463 S HN 0.379 nan 8.310 nan 0.000 0.457 464 E N 0.590 120.724 120.200 -0.110 0.000 2.150 464 E HA -0.065 4.325 4.350 0.067 0.000 0.193 464 E C 1.951 178.503 176.600 -0.081 0.000 0.985 464 E CA 0.749 57.109 56.400 -0.067 0.000 0.814 464 E CB -0.188 29.479 29.700 -0.055 0.000 0.752 464 E HN 0.422 nan 8.360 nan 0.000 0.466 465 L N -0.089 121.031 121.223 -0.172 0.000 2.093 465 L HA -0.171 4.209 4.340 0.067 0.000 0.208 465 L C 2.133 178.962 176.870 -0.067 0.000 1.085 465 L CA 0.792 55.539 54.840 -0.155 0.000 0.755 465 L CB -0.301 41.623 42.059 -0.224 0.000 0.904 465 L HN 0.171 nan 8.230 nan 0.000 0.435 466 Y N -0.118 120.155 120.300 -0.046 0.000 2.200 466 Y HA -0.162 4.429 4.550 0.067 0.000 0.290 466 Y C 2.627 178.510 175.900 -0.029 0.000 1.137 466 Y CA 0.473 58.541 58.100 -0.053 0.000 1.163 466 Y CB -1.247 37.174 38.460 -0.064 0.000 0.988 466 Y HN 0.113 nan 8.280 nan 0.000 0.518 467 A N 0.531 123.424 122.820 0.122 0.000 1.865 467 A HA -0.252 4.108 4.320 0.067 0.000 0.217 467 A C 2.240 179.865 177.584 0.069 0.000 1.191 467 A CA 2.163 54.244 52.037 0.073 0.000 0.623 467 A CB -0.638 18.385 19.000 0.038 0.000 0.826 467 A HN 0.437 nan 8.150 nan 0.000 0.444 468 K N -0.260 120.169 120.400 0.048 0.000 2.097 468 K HA -0.014 4.346 4.320 0.067 0.000 0.206 468 K C 2.268 178.920 176.600 0.086 0.000 1.049 468 K CA 1.034 57.353 56.287 0.053 0.000 0.933 468 K CB -0.341 32.172 32.500 0.023 0.000 0.717 468 K HN 0.452 nan 8.250 nan 0.000 0.442 469 A N 1.812 124.679 122.820 0.078 0.000 1.877 469 A HA -0.204 4.156 4.320 0.067 0.000 0.216 469 A C 1.997 179.751 177.584 0.283 0.000 1.186 469 A CA 1.464 53.565 52.037 0.107 0.000 0.620 469 A CB -0.292 18.655 19.000 -0.088 0.000 0.822 469 A HN 0.162 nan 8.150 nan 0.000 0.443 470 E N -0.070 120.251 120.200 0.202 0.000 2.110 470 E HA -0.215 4.175 4.350 0.067 0.000 0.193 470 E C 2.192 178.883 176.600 0.152 0.000 0.988 470 E CA 1.402 57.907 56.400 0.176 0.000 0.804 470 E CB -0.373 29.392 29.700 0.109 0.000 0.745 470 E HN 0.788 nan 8.360 nan 0.000 0.458 471 Q N 0.205 120.083 119.800 0.130 0.000 2.124 471 Q HA -0.217 4.163 4.340 0.067 0.000 0.202 471 Q C 2.188 178.274 176.000 0.142 0.000 0.977 471 Q CA 1.438 57.311 55.803 0.117 0.000 0.850 471 Q CB -0.099 28.689 28.738 0.085 0.000 0.901 471 Q HN 0.090 nan 8.270 nan 0.000 0.429 472 Q N 0.806 120.718 119.800 0.187 0.000 2.079 472 Q HA -0.163 4.217 4.340 0.067 0.000 0.200 472 Q C 1.812 177.932 176.000 0.200 0.000 0.974 472 Q CA 1.155 57.093 55.803 0.225 0.000 0.840 472 Q CB -0.316 28.618 28.738 0.327 0.000 0.898 472 Q HN 0.308 nan 8.270 nan 0.000 0.430 473 L N 0.687 122.011 121.223 0.168 0.000 1.989 473 L HA -0.184 4.196 4.340 0.067 0.000 0.211 473 L C 1.908 178.737 176.870 -0.069 0.000 1.071 473 L CA 2.532 57.313 54.840 -0.098 0.000 0.749 473 L CB -0.927 41.037 42.059 -0.159 0.000 0.890 473 L HN 0.404 nan 8.230 nan 0.000 0.431 474 D N -0.868 119.562 120.400 0.049 0.000 2.097 474 D HA -0.272 4.408 4.640 0.067 0.000 0.195 474 D C 2.272 178.643 176.300 0.118 0.000 0.989 474 D CA 1.574 55.649 54.000 0.125 0.000 0.827 474 D CB -0.095 40.843 40.800 0.230 0.000 0.966 474 D HN 0.276 nan 8.370 nan 0.000 0.456 475 K N -0.121 120.350 120.400 0.120 0.000 2.074 475 K HA -0.178 4.182 4.320 0.067 0.000 0.209 475 K C 1.086 177.735 176.600 0.082 0.000 1.048 475 K CA 1.812 58.164 56.287 0.109 0.000 0.926 475 K CB -0.019 32.548 32.500 0.113 0.000 0.713 475 K HN 0.136 nan 8.250 nan 0.000 0.444 476 D N 0.186 120.634 120.400 0.081 0.000 2.347 476 D HA 0.002 4.682 4.640 0.067 0.000 0.213 476 D C -0.175 176.134 176.300 0.015 0.000 0.985 476 D CA 0.463 54.513 54.000 0.083 0.000 0.879 476 D CB 0.250 41.174 40.800 0.206 0.000 0.919 476 D HN 0.081 nan 8.370 nan 0.000 0.526 477 S N -0.096 115.588 115.700 -0.027 0.000 3.608 477 S HA -0.240 4.270 4.470 0.067 0.000 0.382 477 S C 1.361 175.898 174.600 -0.106 0.000 0.945 477 S CA 0.272 58.436 58.200 -0.061 0.000 1.256 477 S CB -1.147 62.020 63.200 -0.054 0.000 0.913 477 S HN 0.512 nan 8.310 nan 0.000 0.518 478 A N 0.448 123.120 122.820 -0.246 0.000 1.930 478 A HA 0.264 4.624 4.320 0.067 0.000 0.217 478 A C 1.007 178.444 177.584 -0.245 0.000 1.175 478 A CA 1.476 53.283 52.037 -0.383 0.000 0.627 478 A CB -0.374 18.052 19.000 -0.956 0.000 0.815 478 A HN 1.061 nan 8.150 nan 0.000 0.443 479 I N -5.423 115.022 120.570 -0.208 0.000 3.294 479 I HA 0.669 4.880 4.170 0.067 0.000 0.311 479 I C -1.051 175.096 176.117 0.050 0.000 1.111 479 I CA -1.283 59.983 61.300 -0.056 0.000 0.976 479 I CB 2.231 40.144 38.000 -0.145 0.000 1.260 479 I HN -0.242 nan 8.210 nan 0.000 0.474 480 V N 2.361 122.390 119.914 0.192 0.000 2.284 480 V HA 0.401 4.561 4.120 0.067 0.000 0.274 480 V C -2.423 173.841 176.094 0.282 0.000 1.023 480 V CA -1.501 60.953 62.300 0.258 0.000 0.808 480 V CB 0.498 32.578 31.823 0.428 0.000 1.035 480 V HN 0.586 nan 8.190 nan 0.000 0.445 481 P HA 0.217 nan 4.420 nan 0.000 0.271 481 P C 0.444 177.841 177.300 0.161 0.000 1.216 481 P CA 0.315 63.513 63.100 0.163 0.000 0.771 481 P CB 1.711 33.469 31.700 0.097 0.000 0.864 482 V N 2.813 122.771 119.914 0.074 0.000 2.939 482 V HA 0.194 4.354 4.120 0.067 0.000 0.228 482 V C 0.027 176.107 176.094 -0.024 0.000 1.162 482 V CA 1.093 63.418 62.300 0.043 0.000 1.222 482 V CB -0.580 31.231 31.823 -0.020 0.000 1.053 482 V HN 0.564 nan 8.190 nan 0.000 0.504 483 Y N -2.479 117.722 120.300 -0.164 0.000 2.655 483 Y HA 0.760 5.350 4.550 0.065 0.000 0.336 483 Y C -1.598 174.123 175.900 -0.298 0.000 1.154 483 Y CA -2.414 55.505 58.100 -0.302 0.000 1.055 483 Y CB 0.707 39.028 38.460 -0.233 0.000 1.295 483 Y HN 0.095 nan 8.280 nan 0.000 0.465 484 Y N 1.183 121.693 120.300 0.350 0.000 2.326 484 Y HA 0.413 5.004 4.550 0.067 0.000 0.337 484 Y C -0.519 175.692 175.900 0.519 0.000 1.023 484 Y CA -1.216 57.095 58.100 0.352 0.000 1.143 484 Y CB 0.163 38.819 38.460 0.328 0.000 1.183 484 Y HN 0.512 nan 8.280 nan 0.000 0.485 485 Y N 1.739 122.362 120.300 0.538 0.000 2.426 485 Y HA 0.312 4.903 4.550 0.067 0.000 0.344 485 Y C 0.597 176.731 175.900 0.390 0.000 1.256 485 Y CA -0.775 57.620 58.100 0.493 0.000 1.451 485 Y CB 0.322 39.028 38.460 0.410 0.000 1.342 485 Y HN 0.388 nan 8.280 nan 0.000 0.600 486 V N 0.013 120.195 119.914 0.447 0.000 2.769 486 V HA 0.485 4.645 4.120 0.067 0.000 0.312 486 V C -0.363 175.934 176.094 0.338 0.000 1.058 486 V CA -1.336 61.143 62.300 0.299 0.000 0.952 486 V CB 1.858 33.744 31.823 0.105 0.000 1.019 486 V HN 0.733 nan 8.190 nan 0.000 0.445 487 N N 2.543 121.329 118.700 0.142 0.000 2.469 487 N HA 0.555 5.335 4.740 0.067 0.000 0.239 487 N C -0.396 175.053 175.510 -0.102 0.000 1.053 487 N CA 0.163 53.101 53.050 -0.187 0.000 0.937 487 N CB 0.832 38.968 38.487 -0.585 0.000 1.163 487 N HN 1.174 nan 8.380 nan 0.000 0.509 488 A N 4.228 127.006 122.820 -0.071 0.000 2.304 488 A HA 0.778 5.138 4.320 0.067 0.000 0.314 488 A C -0.174 177.356 177.584 -0.090 0.000 1.187 488 A CA -0.716 51.289 52.037 -0.052 0.000 0.810 488 A CB 0.625 19.566 19.000 -0.098 0.000 1.183 488 A HN 0.830 nan 8.150 nan 0.000 0.487 489 R N 1.437 121.884 120.500 -0.089 0.000 2.766 489 R HA 0.776 5.156 4.340 0.067 0.000 0.270 489 R C -1.775 174.401 176.300 -0.208 0.000 1.035 489 R CA -0.978 55.024 56.100 -0.164 0.000 0.911 489 R CB 0.952 31.112 30.300 -0.233 0.000 1.243 489 R HN 0.398 nan 8.270 nan 0.000 0.460 490 L N 1.314 122.323 121.223 -0.358 0.000 2.309 490 L HA 0.685 5.065 4.340 0.067 0.000 0.282 490 L C -0.773 175.845 176.870 -0.419 0.000 1.036 490 L CA -1.324 53.194 54.840 -0.538 0.000 0.806 490 L CB 1.932 43.265 42.059 -1.211 0.000 1.220 490 L HN 0.332 nan 8.230 nan 0.000 0.429 491 V N 3.075 122.852 119.914 -0.229 0.000 2.577 491 V HA 0.343 4.504 4.120 0.067 0.000 0.303 491 V C -0.002 176.006 176.094 -0.142 0.000 1.042 491 V CA -1.111 61.092 62.300 -0.162 0.000 0.872 491 V CB 2.009 33.675 31.823 -0.261 0.000 0.998 491 V HN 0.607 nan 8.190 nan 0.000 0.423 492 K N 4.757 124.969 120.400 -0.313 0.000 2.380 492 K HA 0.199 4.559 4.320 0.067 0.000 0.267 492 K C -1.703 174.430 176.600 -0.778 0.000 0.990 492 K CA -1.564 54.215 56.287 -0.847 0.000 0.946 492 K CB 0.878 32.309 32.500 -1.780 0.000 0.937 492 K HN 0.290 nan 8.250 nan 0.000 0.491 493 P HA -0.104 nan 4.420 nan 0.000 0.220 493 P C 0.684 177.858 177.300 -0.210 0.000 1.148 493 P CA 1.119 64.020 63.100 -0.332 0.000 0.803 493 P CB -0.039 31.558 31.700 -0.171 0.000 0.782 494 W N -1.761 119.429 121.300 -0.184 0.000 3.180 494 W HA 0.264 4.964 4.660 0.067 0.000 0.254 494 W C -0.377 176.053 176.519 -0.148 0.000 1.318 494 W CA -0.179 57.068 57.345 -0.164 0.000 1.608 494 W CB -1.347 27.902 29.460 -0.351 0.000 1.124 494 W HN -0.387 nan 8.180 nan 0.000 0.694 495 V N 3.253 123.028 119.914 -0.232 0.000 2.387 495 V HA 0.506 4.666 4.120 0.067 0.000 0.260 495 V C 0.981 176.914 176.094 -0.269 0.000 1.054 495 V CA -0.107 62.077 62.300 -0.195 0.000 0.967 495 V CB -0.217 31.462 31.823 -0.240 0.000 1.036 495 V HN 0.213 nan 8.190 nan 0.000 0.481 496 G N 2.791 111.266 108.800 -0.542 0.000 2.437 496 G HA2 0.558 4.558 3.960 0.067 0.000 0.319 496 G HA3 0.558 4.558 3.960 0.067 0.000 0.319 496 G C 0.831 175.235 174.900 -0.826 0.000 1.158 496 G CA 0.108 44.662 45.100 -0.910 0.000 0.899 496 G HN 1.435 nan 8.290 nan 0.000 0.502 497 G N -1.193 107.406 108.800 -0.335 0.000 2.176 497 G HA2 -0.257 3.743 3.960 0.067 0.000 0.232 497 G HA3 -0.257 3.743 3.960 0.067 0.000 0.232 497 G C 0.156 175.092 174.900 0.060 0.000 0.986 497 G CA 0.613 45.707 45.100 -0.009 0.000 0.643 497 G HN 1.195 nan 8.290 nan 0.000 0.522 498 Y N 2.914 123.159 120.300 -0.091 0.000 2.594 498 Y HA 0.478 5.086 4.550 0.096 0.000 0.342 498 Y C 1.767 177.635 175.900 -0.053 0.000 1.010 498 Y CA 0.474 58.533 58.100 -0.068 0.000 1.270 498 Y CB 0.875 39.275 38.460 -0.101 0.000 1.125 498 Y HN 0.265 nan 8.280 nan 0.000 0.513 499 T N 0.644 114.974 114.554 -0.372 0.000 2.978 499 T HA 0.115 4.505 4.350 0.067 0.000 0.262 499 T C 1.707 176.139 174.700 -0.447 0.000 1.063 499 T CA 0.890 62.815 62.100 -0.291 0.000 1.140 499 T CB -0.506 68.260 68.868 -0.170 0.000 0.886 499 T HN 1.236 nan 8.240 nan 0.000 0.470 500 G N 1.445 109.749 108.800 -0.827 0.000 2.162 500 G HA2 -0.264 3.736 3.960 0.067 0.000 0.260 500 G HA3 -0.264 3.736 3.960 0.067 0.000 0.260 500 G C 0.957 175.681 174.900 -0.294 0.000 0.976 500 G CA 0.488 45.225 45.100 -0.605 0.000 0.655 500 G HN 0.510 nan 8.290 nan 0.000 0.533 501 K N 0.344 120.600 120.400 -0.240 0.000 2.418 501 K HA 0.055 4.416 4.320 0.067 0.000 0.195 501 K C 0.641 177.171 176.600 -0.117 0.000 1.035 501 K CA 0.419 56.623 56.287 -0.137 0.000 1.003 501 K CB 0.110 32.548 32.500 -0.102 0.000 0.793 501 K HN 0.503 nan 8.250 nan 0.000 0.494 502 D N 2.264 122.581 120.400 -0.139 0.000 2.336 502 D HA 0.041 4.721 4.640 0.067 0.000 0.249 502 D C -1.582 174.709 176.300 -0.016 0.000 1.213 502 D CA -2.224 51.730 54.000 -0.076 0.000 0.870 502 D CB 1.354 42.117 40.800 -0.061 0.000 1.076 502 D HN -0.079 nan 8.370 nan 0.000 0.483 503 P HA -0.051 nan 4.420 nan 0.000 0.233 503 P C 1.129 178.552 177.300 0.205 0.000 1.167 503 P CA 0.537 63.718 63.100 0.136 0.000 0.770 503 P CB 0.402 32.183 31.700 0.135 0.000 0.837 504 L N -1.155 120.146 121.223 0.130 0.000 2.585 504 L HA 0.160 4.540 4.340 0.067 0.000 0.226 504 L C 0.518 177.484 176.870 0.160 0.000 1.113 504 L CA 0.162 55.084 54.840 0.137 0.000 0.876 504 L CB -0.935 41.166 42.059 0.070 0.000 1.072 504 L HN -0.018 nan 8.230 nan 0.000 0.468 505 D N 1.505 121.956 120.400 0.085 0.000 2.708 505 D HA -0.202 4.478 4.640 0.067 0.000 0.236 505 D C 0.048 176.355 176.300 0.011 0.000 1.146 505 D CA 0.329 54.337 54.000 0.014 0.000 0.662 505 D CB -0.872 39.882 40.800 -0.076 0.000 1.059 505 D HN 0.139 nan 8.370 nan 0.000 0.428 506 N N 1.247 119.952 118.700 0.009 0.000 2.895 506 N HA 0.080 4.860 4.740 0.067 0.000 0.277 506 N C 0.106 175.552 175.510 -0.108 0.000 1.185 506 N CA -0.151 52.859 53.050 -0.066 0.000 1.106 506 N CB 0.095 38.594 38.487 0.020 0.000 1.422 506 N HN 0.314 nan 8.380 nan 0.000 0.521 507 I N 1.842 122.347 120.570 -0.108 0.000 2.575 507 I HA 0.104 4.314 4.170 0.067 0.000 0.285 507 I C 0.223 176.208 176.117 -0.221 0.000 1.085 507 I CA -0.523 60.765 61.300 -0.020 0.000 1.403 507 I CB -0.266 37.770 38.000 0.060 0.000 1.409 507 I HN 0.192 nan 8.210 nan 0.000 0.557 508 Y N 3.951 124.296 120.300 0.075 0.000 2.328 508 Y HA 0.288 4.874 4.550 0.060 0.000 0.336 508 Y C 1.109 177.059 175.900 0.083 0.000 0.960 508 Y CA -0.631 57.513 58.100 0.072 0.000 1.134 508 Y CB 1.630 40.136 38.460 0.076 0.000 1.166 508 Y HN 0.264 nan 8.280 nan 0.000 0.464 509 V N 3.151 123.164 119.914 0.167 0.000 2.720 509 V HA -0.284 3.877 4.120 0.067 0.000 0.256 509 V C 2.081 178.328 176.094 0.255 0.000 1.082 509 V CA 2.057 64.416 62.300 0.098 0.000 1.101 509 V CB -0.520 31.206 31.823 -0.160 0.000 0.693 509 V HN 0.807 nan 8.190 nan 0.000 0.479 510 K N 0.370 121.002 120.400 0.386 0.000 2.360 510 K HA -0.171 4.189 4.320 0.067 0.000 0.201 510 K C 1.287 178.003 176.600 0.193 0.000 1.046 510 K CA 1.679 58.124 56.287 0.265 0.000 0.945 510 K CB -0.306 32.257 32.500 0.106 0.000 0.750 510 K HN 0.404 nan 8.250 nan 0.000 0.464 511 N N 0.593 119.418 118.700 0.208 0.000 2.353 511 N HA 0.146 4.927 4.740 0.067 0.000 0.185 511 N C 0.254 175.895 175.510 0.217 0.000 1.098 511 N CA 0.240 53.405 53.050 0.193 0.000 0.872 511 N CB 0.204 38.807 38.487 0.194 0.000 0.970 511 N HN 0.183 nan 8.380 nan 0.000 0.467 512 L N 0.329 121.664 121.223 0.187 0.000 2.400 512 L HA 0.419 4.799 4.340 0.067 0.000 0.264 512 L C -0.591 176.404 176.870 0.209 0.000 1.061 512 L CA -1.085 53.820 54.840 0.109 0.000 0.799 512 L CB 0.732 42.809 42.059 0.031 0.000 1.240 512 L HN 0.102 nan 8.230 nan 0.000 0.461 513 Y N -1.322 119.031 120.300 0.089 0.000 2.592 513 Y HA 0.587 5.166 4.550 0.048 0.000 0.334 513 Y C -1.227 174.741 175.900 0.113 0.000 1.136 513 Y CA -1.441 56.714 58.100 0.091 0.000 1.042 513 Y CB 0.849 39.357 38.460 0.080 0.000 1.325 513 Y HN 0.104 nan 8.280 nan 0.000 0.457 514 I N 4.339 125.073 120.570 0.272 0.000 2.312 514 I HA 0.339 4.549 4.170 0.067 0.000 0.290 514 I C 0.105 176.406 176.117 0.307 0.000 1.008 514 I CA -1.081 60.371 61.300 0.254 0.000 1.226 514 I CB 0.785 38.915 38.000 0.217 0.000 1.371 514 I HN 0.658 nan 8.210 nan 0.000 0.468 515 I N 5.333 126.104 120.570 0.336 0.000 2.575 515 I HA 0.097 4.307 4.170 0.067 0.000 0.285 515 I C 1.101 177.388 176.117 0.285 0.000 1.085 515 I CA -0.470 61.019 61.300 0.315 0.000 1.403 515 I CB 0.519 38.701 38.000 0.303 0.000 1.409 515 I HN 0.469 nan 8.210 nan 0.000 0.557 516 K N 6.341 126.841 120.400 0.168 0.000 2.453 516 K HA 0.010 4.370 4.320 0.067 0.000 0.280 516 K C -0.447 176.213 176.600 0.098 0.000 1.045 516 K CA 0.281 56.604 56.287 0.060 0.000 1.059 516 K CB 0.167 32.676 32.500 0.015 0.000 0.901 516 K HN 0.666 nan 8.250 nan 0.000 0.475 517 H N 0.000 118.999 119.070 -0.118 0.000 2.539 517 H HA 0.000 4.596 4.556 0.067 0.000 0.296 517 H CA 0.000 55.962 56.048 -0.143 0.000 1.023 517 H CB 0.000 29.639 29.762 -0.205 0.000 1.292 517 H HN 0.000 nan 8.280 nan 0.000 0.496