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 1b52_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 AGFTAXXPLT 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 0.000 177.626 177.584 0.071 0.000 1.274 1 A CA 0.000 52.113 52.037 0.127 0.000 0.836 1 A CB 0.000 19.123 19.000 0.206 0.000 0.831 2 D N 1.521 121.968 120.400 0.079 0.000 2.378 2 D HA 0.418 5.058 4.640 -0.001 0.000 0.265 2 D C -0.476 175.780 176.300 -0.074 0.000 1.229 2 D CA 0.043 54.053 54.000 0.016 0.000 0.914 2 D CB 1.510 42.342 40.800 0.052 0.000 1.140 2 D HN 0.357 nan 8.370 nan 0.000 0.516 3 V N 2.917 122.686 119.914 -0.242 0.000 2.521 3 V HA 0.196 4.316 4.120 -0.001 0.000 0.286 3 V C -1.791 174.174 176.094 -0.214 0.000 1.034 3 V CA -1.151 60.850 62.300 -0.497 0.000 1.045 3 V CB 0.199 31.708 31.823 -0.524 0.000 0.974 3 V HN 0.284 nan 8.190 nan 0.000 0.480 4 P HA 0.297 nan 4.420 nan 0.000 0.271 4 P C -0.110 177.163 177.300 -0.045 0.000 1.233 4 P CA -0.110 62.964 63.100 -0.042 0.000 0.764 4 P CB 0.486 32.196 31.700 0.016 0.000 0.825 5 A N 3.253 126.056 122.820 -0.029 0.000 2.580 5 A HA 0.375 4.694 4.320 -0.001 0.000 0.244 5 A C 1.534 179.112 177.584 -0.009 0.000 1.045 5 A CA 1.013 53.037 52.037 -0.021 0.000 0.761 5 A CB -1.180 17.814 19.000 -0.011 0.000 0.962 5 A HN 0.905 nan 8.150 nan 0.000 0.512 6 G N 0.714 109.508 108.800 -0.010 0.000 2.316 6 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.203 6 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.203 6 G C 0.445 175.350 174.900 0.009 0.000 0.999 6 G CA 0.354 45.456 45.100 0.003 0.000 0.649 6 G HN 2.250 nan 8.290 nan 0.000 0.489 7 V N -0.769 119.147 119.914 0.002 0.000 2.863 7 V HA 0.845 4.965 4.120 -0.001 0.000 0.307 7 V C -0.146 175.960 176.094 0.019 0.000 1.061 7 V CA -0.810 61.506 62.300 0.026 0.000 1.024 7 V CB 1.565 33.423 31.823 0.057 0.000 1.049 7 V HN 0.329 nan 8.190 nan 0.000 0.471 8 Q N 2.969 122.799 119.800 0.050 0.000 2.347 8 Q HA 0.579 4.919 4.340 -0.001 0.000 0.262 8 Q C -0.915 175.129 176.000 0.073 0.000 0.980 8 Q CA -0.355 55.474 55.803 0.044 0.000 0.867 8 Q CB 1.928 30.689 28.738 0.039 0.000 1.242 8 Q HN 0.715 nan 8.270 nan 0.000 0.453 9 L N 2.550 123.806 121.223 0.055 0.000 2.361 9 L HA 0.351 4.691 4.340 -0.001 0.000 0.278 9 L C 0.610 177.522 176.870 0.070 0.000 1.113 9 L CA -0.576 54.314 54.840 0.084 0.000 0.849 9 L CB 0.542 42.633 42.059 0.053 0.000 1.155 9 L HN 0.747 nan 8.230 nan 0.000 0.452 10 A N 3.111 125.987 122.820 0.093 0.000 2.567 10 A HA -0.092 4.227 4.320 -0.001 0.000 0.236 10 A C 0.848 178.444 177.584 0.019 0.000 1.088 10 A CA 0.112 52.175 52.037 0.043 0.000 0.776 10 A CB 0.118 19.149 19.000 0.052 0.000 1.033 10 A HN 0.852 nan 8.150 nan 0.000 0.513 11 D N -0.373 120.015 120.400 -0.020 0.000 2.103 11 D HA 0.003 4.642 4.640 -0.001 0.000 0.199 11 D C 0.796 177.090 176.300 -0.008 0.000 0.978 11 D CA 1.559 55.547 54.000 -0.019 0.000 0.829 11 D CB 0.098 40.874 40.800 -0.040 0.000 0.981 11 D HN 0.550 nan 8.370 nan 0.000 0.464 12 K N 0.911 121.299 120.400 -0.020 0.000 2.211 12 K HA 0.158 4.478 4.320 -0.001 0.000 0.275 12 K C -0.749 175.869 176.600 0.029 0.000 1.024 12 K CA -0.320 55.965 56.287 -0.004 0.000 0.887 12 K CB 0.741 33.225 32.500 -0.027 0.000 1.084 12 K HN -0.178 nan 8.250 nan 0.000 0.463 13 Q N 3.586 123.414 119.800 0.046 0.000 2.626 13 Q HA 0.177 4.517 4.340 -0.001 0.000 0.239 13 Q C -1.046 174.995 176.000 0.069 0.000 1.101 13 Q CA -0.277 55.571 55.803 0.075 0.000 0.918 13 Q CB 1.334 30.124 28.738 0.086 0.000 1.151 13 Q HN 0.794 nan 8.270 nan 0.000 0.531 14 T N -1.025 113.566 114.554 0.062 0.000 2.909 14 T HA 0.748 5.098 4.350 -0.001 0.000 0.299 14 T C -0.777 173.945 174.700 0.037 0.000 1.073 14 T CA -0.872 61.252 62.100 0.038 0.000 0.999 14 T CB 1.902 70.785 68.868 0.024 0.000 1.098 14 T HN 0.258 nan 8.240 nan 0.000 0.477 15 L N 1.962 123.174 121.223 -0.020 0.000 2.464 15 L HA 0.772 5.112 4.340 -0.001 0.000 0.266 15 L C -1.555 175.236 176.870 -0.132 0.000 0.965 15 L CA -0.648 54.156 54.840 -0.061 0.000 0.833 15 L CB 2.227 44.226 42.059 -0.100 0.000 1.296 15 L HN 0.710 nan 8.230 nan 0.000 0.405 16 V N 5.526 125.375 119.914 -0.108 0.000 2.384 16 V HA 0.628 4.748 4.120 -0.001 0.000 0.287 16 V C -0.155 175.839 176.094 -0.167 0.000 1.020 16 V CA -0.483 61.737 62.300 -0.134 0.000 0.850 16 V CB 1.541 33.328 31.823 -0.059 0.000 0.987 16 V HN 0.728 nan 8.190 nan 0.000 0.436 17 R N 3.044 123.387 120.500 -0.263 0.000 2.599 17 R HA 0.442 4.782 4.340 -0.001 0.000 0.295 17 R C -0.683 175.555 176.300 -0.102 0.000 0.963 17 R CA -0.883 55.083 56.100 -0.224 0.000 0.883 17 R CB 1.840 31.902 30.300 -0.396 0.000 1.171 17 R HN 0.662 nan 8.270 nan 0.000 0.450 18 N N 0.781 119.465 118.700 -0.026 0.000 2.514 18 N HA 0.039 4.779 4.740 -0.001 0.000 0.277 18 N C -0.078 175.452 175.510 0.033 0.000 1.126 18 N CA 0.019 53.072 53.050 0.005 0.000 0.978 18 N CB 0.896 39.393 38.487 0.017 0.000 1.106 18 N HN 0.457 nan 8.380 nan 0.000 0.461 19 N N 1.641 120.300 118.700 -0.069 0.000 2.187 19 N HA 0.205 4.945 4.740 -0.001 0.000 0.212 19 N C 0.838 175.897 175.510 -0.752 0.000 1.152 19 N CA 0.613 53.536 53.050 -0.212 0.000 0.872 19 N CB 0.139 38.562 38.487 -0.107 0.000 1.025 19 N HN 0.770 nan 8.380 nan 0.000 0.514 20 G N -0.116 108.241 108.800 -0.738 0.000 2.412 20 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.252 20 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.252 20 G C 0.135 174.684 174.900 -0.585 0.000 1.038 20 G CA 1.000 45.533 45.100 -0.945 0.000 0.628 20 G HN 1.134 nan 8.290 nan 0.000 0.531 21 S N -1.508 113.904 115.700 -0.480 0.000 2.688 21 S HA 0.479 4.948 4.470 -0.001 0.000 0.266 21 S C -0.952 173.551 174.600 -0.160 0.000 1.061 21 S CA 0.375 58.409 58.200 -0.276 0.000 0.844 21 S CB 1.352 64.373 63.200 -0.299 0.000 1.103 21 S HN 1.342 nan 8.310 nan 0.000 0.471 22 E N 1.544 121.743 120.200 -0.000 0.000 2.366 22 E HA 0.406 4.756 4.350 -0.001 0.000 0.266 22 E C 0.517 177.208 176.600 0.151 0.000 1.015 22 E CA -0.262 56.193 56.400 0.091 0.000 0.906 22 E CB 0.648 30.433 29.700 0.140 0.000 0.979 22 E HN 1.122 nan 8.360 nan 0.000 0.443 23 V N 2.730 122.704 119.914 0.100 0.000 3.032 23 V HA -0.079 4.041 4.120 -0.001 0.000 0.307 23 V C 1.059 177.272 176.094 0.198 0.000 1.097 23 V CA 0.116 62.475 62.300 0.099 0.000 1.191 23 V CB 0.739 32.511 31.823 -0.086 0.000 0.964 23 V HN 0.867 nan 8.190 nan 0.000 0.494 24 Q N 1.984 121.902 119.800 0.197 0.000 2.124 24 Q HA 0.073 4.413 4.340 -0.001 0.000 0.202 24 Q C 1.068 177.146 176.000 0.130 0.000 0.977 24 Q CA 1.625 57.514 55.803 0.143 0.000 0.850 24 Q CB 0.124 28.910 28.738 0.080 0.000 0.901 24 Q HN 1.041 nan 8.270 nan 0.000 0.429 25 S N -2.375 113.379 115.700 0.090 0.000 2.663 25 S HA 0.257 4.727 4.470 -0.001 0.000 0.264 25 S C -1.216 173.318 174.600 -0.111 0.000 1.112 25 S CA -0.809 57.432 58.200 0.068 0.000 0.823 25 S CB -0.015 63.209 63.200 0.040 0.000 1.111 25 S HN 0.131 nan 8.310 nan 0.000 0.476 26 L N 1.315 122.424 121.223 -0.191 0.000 2.966 26 L HA 0.413 4.753 4.340 -0.001 0.000 0.262 26 L C -0.067 176.666 176.870 -0.229 0.000 1.165 26 L CA -0.200 54.477 54.840 -0.273 0.000 0.978 26 L CB 0.558 42.374 42.059 -0.406 0.000 1.337 26 L HN 0.629 nan 8.230 nan 0.000 0.563 27 D N 1.368 121.641 120.400 -0.210 0.000 2.312 27 D HA 0.123 4.763 4.640 -0.001 0.000 0.252 27 D C -1.788 174.431 176.300 -0.135 0.000 1.150 27 D CA -1.971 51.958 54.000 -0.118 0.000 0.870 27 D CB 1.999 42.838 40.800 0.064 0.000 1.153 27 D HN -0.144 nan 8.370 nan 0.000 0.457 28 P HA -0.096 nan 4.420 nan 0.000 0.219 28 P C 0.382 177.611 177.300 -0.119 0.000 1.146 28 P CA 1.236 64.148 63.100 -0.313 0.000 0.808 28 P CB 0.066 31.445 31.700 -0.536 0.000 0.779 29 H N -1.644 117.398 119.070 -0.048 0.000 2.551 29 H HA 0.140 4.696 4.556 -0.000 0.000 0.266 29 H C 1.030 176.361 175.328 0.005 0.000 0.977 29 H CA 0.177 56.209 56.048 -0.026 0.000 1.163 29 H CB 0.315 30.067 29.762 -0.016 0.000 1.381 29 H HN -0.038 nan 8.280 nan 0.000 0.581 30 K N 0.973 121.435 120.400 0.103 0.000 2.387 30 K HA 0.195 4.514 4.320 -0.001 0.000 0.203 30 K C 0.254 176.886 176.600 0.054 0.000 1.030 30 K CA 0.029 56.358 56.287 0.070 0.000 1.099 30 K CB 0.728 33.262 32.500 0.057 0.000 0.863 30 K HN 0.378 nan 8.250 nan 0.000 0.529 31 I N -1.681 118.923 120.570 0.057 0.000 2.750 31 I HA 0.325 4.495 4.170 -0.001 0.000 0.308 31 I C 0.681 176.912 176.117 0.191 0.000 1.016 31 I CA -0.580 60.762 61.300 0.071 0.000 1.098 31 I CB 1.722 39.717 38.000 -0.008 0.000 1.279 31 I HN 0.000 nan 8.210 nan 0.000 0.454 32 E N 2.007 122.343 120.200 0.225 0.000 2.679 32 E HA 0.294 4.644 4.350 -0.001 0.000 0.221 32 E C 0.358 177.154 176.600 0.327 0.000 0.928 32 E CA -0.323 56.322 56.400 0.409 0.000 1.296 32 E CB 0.673 30.542 29.700 0.280 0.000 1.235 32 E HN 0.821 nan 8.360 nan 0.000 0.622 33 G N 0.709 109.673 108.800 0.274 0.000 2.521 33 G HA2 0.385 4.344 3.960 -0.001 0.000 0.323 33 G HA3 0.385 4.344 3.960 -0.001 0.000 0.323 33 G C 0.785 175.792 174.900 0.178 0.000 1.211 33 G CA -0.430 44.894 45.100 0.374 0.000 0.979 33 G HN -0.037 nan 8.290 nan 0.000 0.490 34 V N 1.173 121.182 119.914 0.158 0.000 2.358 34 V HA -0.061 4.058 4.120 -0.001 0.000 0.246 34 V C -0.173 175.919 176.094 -0.002 0.000 1.047 34 V CA 1.994 64.320 62.300 0.042 0.000 1.035 34 V CB -0.779 31.088 31.823 0.074 0.000 0.658 34 V HN 0.521 nan 8.190 nan 0.000 0.452 35 P HA -0.111 nan 4.420 nan 0.000 0.216 35 P C 1.382 178.575 177.300 -0.179 0.000 1.153 35 P CA 1.239 64.221 63.100 -0.196 0.000 0.848 35 P CB 0.013 31.462 31.700 -0.418 0.000 0.787 36 E N -0.572 119.587 120.200 -0.070 0.000 2.106 36 E HA -0.089 4.260 4.350 -0.001 0.000 0.192 36 E C 2.118 178.612 176.600 -0.177 0.000 0.984 36 E CA 1.251 57.586 56.400 -0.108 0.000 0.806 36 E CB -1.257 28.432 29.700 -0.018 0.000 0.750 36 E HN 0.157 nan 8.360 nan 0.000 0.458 37 S N 0.942 116.549 115.700 -0.155 0.000 2.402 37 S HA -0.077 4.392 4.470 -0.001 0.000 0.229 37 S C 1.554 176.011 174.600 -0.239 0.000 1.021 37 S CA 0.699 58.771 58.200 -0.213 0.000 0.974 37 S CB -0.238 62.831 63.200 -0.217 0.000 0.800 37 S HN 0.254 nan 8.310 nan 0.000 0.484 38 N N 1.416 119.975 118.700 -0.235 0.000 2.104 38 N HA -0.058 4.682 4.740 -0.001 0.000 0.190 38 N C 1.671 176.914 175.510 -0.445 0.000 1.024 38 N CA 0.936 53.825 53.050 -0.268 0.000 0.853 38 N CB -0.597 37.770 38.487 -0.200 0.000 1.008 38 N HN 0.213 nan 8.380 nan 0.000 0.424 39 V N 0.263 119.816 119.914 -0.601 0.000 2.488 39 V HA -0.102 4.018 4.120 -0.001 0.000 0.246 39 V C 2.452 178.339 176.094 -0.345 0.000 1.046 39 V CA 1.403 63.280 62.300 -0.705 0.000 1.053 39 V CB -0.490 30.914 31.823 -0.699 0.000 0.679 39 V HN 0.315 nan 8.190 nan 0.000 0.458 40 S N -0.343 115.214 115.700 -0.238 0.000 2.382 40 S HA -0.202 4.268 4.470 -0.001 0.000 0.228 40 S C 2.149 176.729 174.600 -0.034 0.000 1.027 40 S CA 1.474 59.635 58.200 -0.065 0.000 0.991 40 S CB -0.250 62.901 63.200 -0.082 0.000 0.823 40 S HN 0.530 nan 8.310 nan 0.000 0.469 41 R N 0.277 120.694 120.500 -0.139 0.000 2.189 41 R HA 0.013 4.352 4.340 -0.001 0.000 0.218 41 R C 1.273 177.569 176.300 -0.007 0.000 1.074 41 R CA 1.336 57.370 56.100 -0.110 0.000 0.991 41 R CB -0.111 29.940 30.300 -0.415 0.000 0.883 41 R HN 0.434 nan 8.270 nan 0.000 0.457 42 D N -0.016 120.348 120.400 -0.060 0.000 2.289 42 D HA -0.029 4.610 4.640 -0.001 0.000 0.207 42 D C 1.664 177.964 176.300 -0.000 0.000 0.966 42 D CA 0.777 54.787 54.000 0.015 0.000 0.868 42 D CB 0.330 41.068 40.800 -0.103 0.000 0.943 42 D HN 0.229 nan 8.370 nan 0.000 0.514 43 L N -1.213 119.934 121.223 -0.126 0.000 2.316 43 L HA 0.148 4.488 4.340 -0.001 0.000 0.207 43 L C 0.054 176.532 176.870 -0.654 0.000 1.070 43 L CA 0.459 55.074 54.840 -0.375 0.000 0.820 43 L CB 0.243 41.984 42.059 -0.530 0.000 0.992 43 L HN -0.166 nan 8.230 nan 0.000 0.466 44 F N -0.435 119.539 119.950 0.040 0.000 2.529 44 F HA 0.438 4.965 4.527 -0.001 0.000 0.320 44 F C -0.027 175.814 175.800 0.068 0.000 1.118 44 F CA -0.769 57.266 58.000 0.059 0.000 0.915 44 F CB 1.745 40.783 39.000 0.064 0.000 1.161 44 F HN -0.216 nan 8.300 nan 0.000 0.445 45 E N 1.099 121.441 120.200 0.237 0.000 2.187 45 E HA 0.613 4.963 4.350 -0.001 0.000 0.268 45 E C -0.164 176.607 176.600 0.284 0.000 0.896 45 E CA -0.525 56.029 56.400 0.256 0.000 0.766 45 E CB 2.163 32.041 29.700 0.296 0.000 1.142 45 E HN 0.857 nan 8.360 nan 0.000 0.408 46 G N 2.187 111.162 108.800 0.292 0.000 2.782 46 G HA2 0.204 4.164 3.960 -0.001 0.000 0.201 46 G HA3 0.204 4.164 3.960 -0.001 0.000 0.201 46 G C 0.858 175.906 174.900 0.246 0.000 1.374 46 G CA -0.434 44.898 45.100 0.387 0.000 1.039 46 G HN 0.512 nan 8.290 nan 0.000 0.576 47 L N -1.124 120.118 121.223 0.031 0.000 2.012 47 L HA 0.073 4.412 4.340 -0.001 0.000 0.210 47 L C 0.475 177.315 176.870 -0.050 0.000 1.073 47 L CA 0.877 55.598 54.840 -0.198 0.000 0.748 47 L CB -0.550 41.169 42.059 -0.566 0.000 0.891 47 L HN 0.072 nan 8.230 nan 0.000 0.431 48 L N -0.859 120.337 121.223 -0.045 0.000 2.341 48 L HA 0.530 4.870 4.340 -0.001 0.000 0.267 48 L C -0.268 176.662 176.870 0.100 0.000 1.009 48 L CA -0.382 54.464 54.840 0.009 0.000 0.819 48 L CB 2.044 44.032 42.059 -0.118 0.000 1.323 48 L HN -0.024 nan 8.230 nan 0.000 0.425 49 I N -2.611 118.038 120.570 0.132 0.000 3.170 49 I HA 0.746 4.916 4.170 -0.001 0.000 0.312 49 I C -0.527 175.674 176.117 0.140 0.000 1.085 49 I CA -0.686 60.693 61.300 0.132 0.000 0.999 49 I CB 2.264 40.206 38.000 -0.098 0.000 1.233 49 I HN 0.436 nan 8.210 nan 0.000 0.467 50 S N 1.529 117.356 115.700 0.213 0.000 2.585 50 S HA 0.326 4.796 4.470 -0.001 0.000 0.277 50 S C -0.609 174.070 174.600 0.133 0.000 1.241 50 S CA -0.722 57.603 58.200 0.209 0.000 1.041 50 S CB 1.210 64.564 63.200 0.258 0.000 0.987 50 S HN 0.782 nan 8.310 nan 0.000 0.512 51 D N 0.170 120.656 120.400 0.144 0.000 2.425 51 D HA 0.136 4.775 4.640 -0.001 0.000 0.274 51 D C 1.462 177.830 176.300 0.114 0.000 1.242 51 D CA -0.678 53.395 54.000 0.122 0.000 1.060 51 D CB -0.243 40.657 40.800 0.168 0.000 1.112 51 D HN 0.278 nan 8.370 nan 0.000 0.561 52 V N -3.553 116.423 119.914 0.102 0.000 3.305 52 V HA 0.027 4.146 4.120 -0.001 0.000 0.269 52 V C 1.065 177.172 176.094 0.021 0.000 1.157 52 V CA 1.107 63.451 62.300 0.074 0.000 1.157 52 V CB -1.019 30.849 31.823 0.076 0.000 0.772 52 V HN 0.505 nan 8.190 nan 0.000 0.498 53 E N 0.614 120.822 120.200 0.013 0.000 2.501 53 E HA 0.365 4.715 4.350 -0.001 0.000 0.201 53 E C 1.549 177.983 176.600 -0.275 0.000 1.016 53 E CA 0.428 56.778 56.400 -0.084 0.000 0.920 53 E CB 0.616 30.326 29.700 0.016 0.000 1.023 53 E HN 0.788 nan 8.360 nan 0.000 0.474 54 G N 1.775 110.471 108.800 -0.173 0.000 2.157 54 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.239 54 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.239 54 G C -0.165 174.614 174.900 -0.201 0.000 0.982 54 G CA -0.001 44.995 45.100 -0.174 0.000 0.650 54 G HN 0.411 nan 8.290 nan 0.000 0.527 55 H N 1.325 120.475 119.070 0.133 0.000 2.525 55 H HA 0.465 5.020 4.556 -0.001 0.000 0.339 55 H C -2.186 173.254 175.328 0.188 0.000 1.109 55 H CA -1.608 54.537 56.048 0.162 0.000 1.352 55 H CB 1.048 30.913 29.762 0.172 0.000 1.461 55 H HN 0.097 nan 8.280 nan 0.000 0.533 56 P HA 0.030 nan 4.420 nan 0.000 0.264 56 P C -0.716 176.808 177.300 0.374 0.000 1.193 56 P CA 0.262 63.538 63.100 0.294 0.000 0.763 56 P CB 0.846 32.730 31.700 0.308 0.000 0.810 57 S N 3.699 119.588 115.700 0.314 0.000 2.651 57 S HA 0.601 5.070 4.470 -0.001 0.000 0.279 57 S C -2.834 171.975 174.600 0.348 0.000 1.148 57 S CA -1.548 56.865 58.200 0.355 0.000 0.837 57 S CB 1.372 64.728 63.200 0.261 0.000 1.138 57 S HN 0.217 nan 8.310 nan 0.000 0.478 58 P HA 0.270 nan 4.420 nan 0.000 0.267 58 P C 0.002 177.490 177.300 0.313 0.000 1.205 58 P CA 0.225 63.566 63.100 0.402 0.000 0.765 58 P CB 0.438 32.337 31.700 0.331 0.000 0.828 59 G N 1.415 110.370 108.800 0.259 0.000 3.414 59 G HA2 0.131 4.091 3.960 -0.001 0.000 0.196 59 G HA3 0.131 4.091 3.960 -0.001 0.000 0.196 59 G C 1.022 176.050 174.900 0.212 0.000 1.486 59 G CA -0.297 44.993 45.100 0.316 0.000 0.811 59 G HN 0.251 nan 8.290 nan 0.000 0.704 60 V N 1.820 121.840 119.914 0.176 0.000 2.407 60 V HA 0.097 4.217 4.120 -0.001 0.000 0.248 60 V C 1.911 177.982 176.094 -0.038 0.000 1.055 60 V CA 1.503 63.828 62.300 0.042 0.000 1.049 60 V CB -0.894 31.002 31.823 0.123 0.000 0.662 60 V HN 0.648 nan 8.190 nan 0.000 0.455 61 A N 0.503 123.342 122.820 0.031 0.000 2.401 61 A HA 0.277 4.596 4.320 -0.001 0.000 0.259 61 A C 1.325 179.043 177.584 0.223 0.000 1.103 61 A CA 0.171 52.309 52.037 0.168 0.000 0.789 61 A CB 0.290 19.509 19.000 0.366 0.000 1.035 61 A HN 0.573 nan 8.150 nan 0.000 0.491 62 E N 1.291 121.603 120.200 0.187 0.000 2.307 62 E HA 0.115 4.465 4.350 -0.001 0.000 0.195 62 E C -0.071 176.618 176.600 0.149 0.000 0.975 62 E CA 0.476 56.933 56.400 0.095 0.000 0.878 62 E CB 0.257 29.932 29.700 -0.041 0.000 0.845 62 E HN 0.424 nan 8.360 nan 0.000 0.488 63 K N -0.014 120.543 120.400 0.261 0.000 2.575 63 K HA 0.300 4.620 4.320 -0.001 0.000 0.279 63 K C -1.875 174.922 176.600 0.329 0.000 0.969 63 K CA -0.439 55.885 56.287 0.063 0.000 0.868 63 K CB 1.647 34.133 32.500 -0.022 0.000 1.457 63 K HN 0.210 nan 8.250 nan 0.000 0.426 64 W N 0.253 121.618 121.300 0.109 0.000 3.213 64 W HA 0.702 5.361 4.660 -0.002 0.000 0.318 64 W C -0.726 175.723 176.519 -0.117 0.000 1.248 64 W CA -0.674 56.612 57.345 -0.098 0.000 1.187 64 W CB 0.886 30.285 29.460 -0.103 0.000 1.403 64 W HN 0.361 nan 8.180 nan 0.000 0.556 65 E N 1.263 121.412 120.200 -0.085 0.000 2.410 65 E HA 0.561 4.911 4.350 -0.001 0.000 0.269 65 E C -1.147 175.226 176.600 -0.378 0.000 0.937 65 E CA -1.003 55.278 56.400 -0.198 0.000 0.793 65 E CB 2.099 31.698 29.700 -0.169 0.000 1.314 65 E HN 0.534 nan 8.360 nan 0.000 0.447 66 N N -0.915 117.466 118.700 -0.531 0.000 2.416 66 N HA 0.450 5.189 4.740 -0.001 0.000 0.276 66 N C -1.673 173.480 175.510 -0.596 0.000 1.261 66 N CA -1.037 51.499 53.050 -0.857 0.000 0.790 66 N CB 1.480 39.003 38.487 -1.606 0.000 1.554 66 N HN 0.200 nan 8.380 nan 0.000 0.481 67 K N 0.817 120.898 120.400 -0.532 0.000 2.473 67 K HA 0.328 4.647 4.320 -0.001 0.000 0.246 67 K C -0.939 175.439 176.600 -0.370 0.000 1.011 67 K CA -0.285 55.775 56.287 -0.379 0.000 0.984 67 K CB -0.127 32.220 32.500 -0.254 0.000 1.250 67 K HN 0.623 nan 8.250 nan 0.000 0.454 68 D N 3.927 124.049 120.400 -0.464 0.000 3.041 68 D HA -0.211 4.429 4.640 -0.001 0.000 0.220 68 D C -0.663 175.464 176.300 -0.288 0.000 1.157 68 D CA 1.170 54.924 54.000 -0.410 0.000 0.876 68 D CB -0.792 39.887 40.800 -0.202 0.000 1.107 68 D HN 0.710 nan 8.370 nan 0.000 0.422 69 F N -1.847 117.987 119.950 -0.193 0.000 2.953 69 F HA -0.271 4.253 4.527 -0.005 0.000 0.292 69 F C 1.663 177.534 175.800 0.118 0.000 0.747 69 F CA 1.496 59.475 58.000 -0.034 0.000 1.222 69 F CB -2.121 36.992 39.000 0.187 0.000 1.457 69 F HN 0.176 nan 8.300 nan 0.000 0.383 70 K N -0.549 119.873 120.400 0.037 0.000 2.387 70 K HA 0.423 4.742 4.320 -0.001 0.000 0.197 70 K C -0.007 176.610 176.600 0.028 0.000 1.127 70 K CA 0.770 57.097 56.287 0.067 0.000 0.950 70 K CB 0.847 33.353 32.500 0.009 0.000 1.017 70 K HN -0.004 nan 8.250 nan 0.000 0.519 71 V N 1.707 121.534 119.914 -0.146 0.000 2.443 71 V HA 0.303 4.423 4.120 -0.001 0.000 0.293 71 V C -1.556 174.377 176.094 -0.269 0.000 1.021 71 V CA -0.778 61.456 62.300 -0.111 0.000 0.848 71 V CB 0.984 32.734 31.823 -0.120 0.000 0.998 71 V HN 0.172 nan 8.190 nan 0.000 0.424 72 W N 2.232 123.446 121.300 -0.143 0.000 2.573 72 W HA 0.709 5.367 4.660 -0.003 0.000 0.326 72 W C 0.137 176.453 176.519 -0.338 0.000 1.049 72 W CA -0.428 56.800 57.345 -0.194 0.000 1.220 72 W CB 2.115 31.587 29.460 0.020 0.000 1.373 72 W HN 0.389 nan 8.180 nan 0.000 0.507 73 T N 3.844 118.171 114.554 -0.377 0.000 2.809 73 T HA 0.531 4.881 4.350 -0.001 0.000 0.284 73 T C -1.173 173.127 174.700 -0.665 0.000 0.992 73 T CA -0.569 61.281 62.100 -0.415 0.000 0.957 73 T CB 0.357 69.019 68.868 -0.343 0.000 0.942 73 T HN -0.008 nan 8.240 nan 0.000 0.439 74 F N 2.355 122.273 119.950 -0.053 0.000 2.458 74 F HA 0.405 4.931 4.527 -0.001 0.000 0.336 74 F C 0.709 176.433 175.800 -0.126 0.000 1.114 74 F CA -1.014 57.002 58.000 0.027 0.000 0.987 74 F CB 1.261 40.350 39.000 0.148 0.000 1.130 74 F HN 0.483 nan 8.300 nan 0.000 0.458 75 H N 5.042 124.281 119.070 0.281 0.000 2.638 75 H HA 0.381 4.937 4.556 -0.000 0.000 0.303 75 H C -0.280 175.137 175.328 0.148 0.000 1.034 75 H CA -0.501 55.646 56.048 0.165 0.000 1.225 75 H CB 0.982 30.795 29.762 0.086 0.000 1.394 75 H HN 0.463 nan 8.280 nan 0.000 0.477 76 L N 3.120 124.482 121.223 0.232 0.000 2.417 76 L HA 0.335 4.675 4.340 -0.001 0.000 0.268 76 L C 1.151 178.085 176.870 0.107 0.000 1.158 76 L CA -0.791 54.133 54.840 0.139 0.000 0.819 76 L CB 0.650 42.778 42.059 0.115 0.000 1.112 76 L HN 0.455 nan 8.230 nan 0.000 0.458 77 R N 1.474 121.956 120.500 -0.031 0.000 2.491 77 R HA 0.091 4.431 4.340 -0.001 0.000 0.283 77 R C 0.276 176.549 176.300 -0.045 0.000 1.072 77 R CA -0.596 55.424 56.100 -0.133 0.000 1.048 77 R CB 0.888 30.970 30.300 -0.363 0.000 0.983 77 R HN 0.555 nan 8.270 nan 0.000 0.450 78 E N 2.314 122.442 120.200 -0.120 0.000 2.160 78 E HA -0.197 4.152 4.350 -0.001 0.000 0.195 78 E C 0.736 177.348 176.600 0.019 0.000 0.991 78 E CA 1.391 57.707 56.400 -0.141 0.000 0.810 78 E CB -0.069 29.493 29.700 -0.230 0.000 0.742 78 E HN 0.772 nan 8.360 nan 0.000 0.466 79 N N 0.687 119.377 118.700 -0.015 0.000 2.322 79 N HA 0.048 4.788 4.740 -0.001 0.000 0.194 79 N C 0.176 175.726 175.510 0.066 0.000 1.126 79 N CA 0.139 53.209 53.050 0.033 0.000 0.845 79 N CB -0.008 38.496 38.487 0.028 0.000 0.976 79 N HN -0.118 nan 8.380 nan 0.000 0.475 80 A N 0.966 123.812 122.820 0.043 0.000 2.515 80 A HA 0.279 4.599 4.320 -0.001 0.000 0.263 80 A C -0.011 177.619 177.584 0.076 0.000 1.096 80 A CA 0.161 52.236 52.037 0.064 0.000 0.769 80 A CB -0.041 18.971 19.000 0.020 0.000 1.040 80 A HN 0.301 nan 8.150 nan 0.000 0.505 81 K N 1.629 122.085 120.400 0.094 0.000 2.426 81 K HA 0.439 4.758 4.320 -0.001 0.000 0.251 81 K C -1.104 175.542 176.600 0.076 0.000 0.941 81 K CA -0.344 56.004 56.287 0.102 0.000 0.808 81 K CB 1.473 34.064 32.500 0.152 0.000 1.265 81 K HN 0.776 nan 8.250 nan 0.000 0.432 82 W N 0.946 122.329 121.300 0.138 0.000 2.093 82 W HA -0.000 4.660 4.660 -0.001 0.000 0.352 82 W C 1.630 178.209 176.519 0.099 0.000 1.294 82 W CA 0.086 57.502 57.345 0.119 0.000 1.290 82 W CB 0.746 30.267 29.460 0.101 0.000 1.149 82 W HN 0.769 nan 8.180 nan 0.000 0.606 83 S N -0.283 115.644 115.700 0.377 0.000 2.419 83 S HA -0.252 4.218 4.470 -0.001 0.000 0.233 83 S C 1.098 175.808 174.600 0.184 0.000 1.016 83 S CA 1.449 59.778 58.200 0.214 0.000 0.974 83 S CB -0.516 62.778 63.200 0.157 0.000 0.786 83 S HN 0.649 nan 8.310 nan 0.000 0.492 84 D N 1.268 121.790 120.400 0.204 0.000 2.348 84 D HA 0.188 4.827 4.640 -0.001 0.000 0.248 84 D C 1.401 177.786 176.300 0.142 0.000 1.142 84 D CA 0.559 54.644 54.000 0.142 0.000 0.904 84 D CB -1.074 39.791 40.800 0.108 0.000 0.901 84 D HN 0.530 nan 8.370 nan 0.000 0.523 85 G N 0.228 109.126 108.800 0.163 0.000 2.228 85 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.270 85 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.270 85 G C 0.634 175.638 174.900 0.173 0.000 0.976 85 G CA 1.106 46.295 45.100 0.148 0.000 0.636 85 G HN 0.865 nan 8.290 nan 0.000 0.542 86 T N -0.131 114.552 114.554 0.214 0.000 2.860 86 T HA 0.577 4.927 4.350 -0.001 0.000 0.299 86 T C -2.247 172.649 174.700 0.327 0.000 1.045 86 T CA -0.855 61.383 62.100 0.229 0.000 1.071 86 T CB 2.187 71.167 68.868 0.186 0.000 0.985 86 T HN 0.209 nan 8.240 nan 0.000 0.537 87 P HA 0.361 nan 4.420 nan 0.000 0.290 87 P C -0.659 176.835 177.300 0.323 0.000 1.276 87 P CA -0.705 62.545 63.100 0.251 0.000 0.808 87 P CB 0.936 32.748 31.700 0.186 0.000 0.966 88 V N 4.203 124.208 119.914 0.152 0.000 2.439 88 V HA 0.229 4.348 4.120 -0.001 0.000 0.271 88 V C 1.146 177.314 176.094 0.122 0.000 1.040 88 V CA 0.575 62.916 62.300 0.069 0.000 1.002 88 V CB -0.060 31.626 31.823 -0.228 0.000 1.000 88 V HN 0.788 nan 8.190 nan 0.000 0.477 89 T N 2.195 116.849 114.554 0.166 0.000 2.807 89 T HA 0.670 5.020 4.350 -0.001 0.000 0.277 89 T C 1.192 175.935 174.700 0.073 0.000 1.006 89 T CA -0.085 62.031 62.100 0.026 0.000 1.006 89 T CB 1.839 70.721 68.868 0.023 0.000 1.274 89 T HN 0.499 nan 8.240 nan 0.000 0.569 90 A N -0.224 122.545 122.820 -0.086 0.000 2.070 90 A HA -0.077 4.243 4.320 -0.001 0.000 0.220 90 A C 2.072 179.613 177.584 -0.072 0.000 1.159 90 A CA 1.163 53.154 52.037 -0.077 0.000 0.656 90 A CB -1.295 17.687 19.000 -0.029 0.000 0.800 90 A HN 0.926 nan 8.150 nan 0.000 0.453 91 H N -0.052 119.092 119.070 0.123 0.000 2.423 91 H HA -0.096 4.459 4.556 -0.000 0.000 0.297 91 H C 1.232 176.633 175.328 0.121 0.000 1.075 91 H CA 1.393 57.513 56.048 0.120 0.000 1.342 91 H CB -0.201 29.605 29.762 0.074 0.000 1.395 91 H HN 0.447 nan 8.280 nan 0.000 0.530 92 D N 0.451 120.980 120.400 0.216 0.000 2.144 92 D HA -0.112 4.528 4.640 -0.001 0.000 0.199 92 D C 1.988 178.245 176.300 -0.072 0.000 0.984 92 D CA 0.759 54.849 54.000 0.149 0.000 0.834 92 D CB -0.343 40.590 40.800 0.223 0.000 0.955 92 D HN 0.247 nan 8.370 nan 0.000 0.465 93 F N 0.458 120.266 119.950 -0.237 0.000 2.163 93 F HA -0.117 4.410 4.527 -0.000 0.000 0.297 93 F C 2.523 178.056 175.800 -0.445 0.000 1.094 93 F CA 0.383 57.989 58.000 -0.658 0.000 1.290 93 F CB -0.637 37.347 39.000 -1.693 0.000 1.017 93 F HN -0.193 nan 8.300 nan 0.000 0.483 94 V N -0.455 119.472 119.914 0.023 0.000 2.287 94 V HA -0.357 3.763 4.120 -0.001 0.000 0.248 94 V C 2.095 178.325 176.094 0.226 0.000 1.053 94 V CA 2.231 64.672 62.300 0.235 0.000 1.027 94 V CB -0.914 31.081 31.823 0.286 0.000 0.646 94 V HN 0.434 nan 8.190 nan 0.000 0.447 95 Y N 1.175 121.534 120.300 0.098 0.000 2.114 95 Y HA -0.257 4.293 4.550 -0.000 0.000 0.284 95 Y C 2.774 178.743 175.900 0.115 0.000 1.143 95 Y CA 1.974 60.126 58.100 0.086 0.000 1.135 95 Y CB -0.596 37.891 38.460 0.045 0.000 0.980 95 Y HN 0.186 nan 8.280 nan 0.000 0.499 96 S N -0.266 115.462 115.700 0.047 0.000 2.359 96 S HA -0.232 4.238 4.470 -0.001 0.000 0.223 96 S C 1.527 176.255 174.600 0.214 0.000 1.039 96 S CA 1.741 60.013 58.200 0.119 0.000 1.042 96 S CB -0.700 62.603 63.200 0.173 0.000 0.915 96 S HN 0.683 nan 8.310 nan 0.000 0.439 97 W N 2.014 123.305 121.300 -0.014 0.000 2.467 97 W HA 0.101 4.760 4.660 -0.001 0.000 0.275 97 W C 2.402 178.880 176.519 -0.069 0.000 1.239 97 W CA -0.182 57.163 57.345 -0.001 0.000 1.266 97 W CB -1.073 28.491 29.460 0.172 0.000 1.112 97 W HN 0.433 nan 8.180 nan 0.000 0.576 98 Q N -0.124 119.764 119.800 0.146 0.000 2.079 98 Q HA -0.161 4.179 4.340 -0.001 0.000 0.200 98 Q C 2.345 178.280 176.000 -0.109 0.000 0.974 98 Q CA 1.420 57.240 55.803 0.029 0.000 0.840 98 Q CB -0.367 28.395 28.738 0.040 0.000 0.898 98 Q HN 0.235 nan 8.270 nan 0.000 0.430 99 R N 0.535 120.883 120.500 -0.253 0.000 2.073 99 R HA -0.170 4.170 4.340 -0.001 0.000 0.234 99 R C 2.282 178.376 176.300 -0.343 0.000 1.134 99 R CA 1.042 56.963 56.100 -0.298 0.000 0.952 99 R CB -0.283 29.802 30.300 -0.357 0.000 0.850 99 R HN 0.201 nan 8.270 nan 0.000 0.433 100 L N 0.799 121.672 121.223 -0.584 0.000 2.043 100 L HA -0.141 4.198 4.340 -0.001 0.000 0.212 100 L C 2.241 178.971 176.870 -0.233 0.000 1.075 100 L CA 2.283 56.799 54.840 -0.541 0.000 0.752 100 L CB -0.650 41.074 42.059 -0.558 0.000 0.891 100 L HN 0.265 nan 8.230 nan 0.000 0.432 101 A N -1.488 121.241 122.820 -0.151 0.000 1.969 101 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 101 A C 1.190 178.737 177.584 -0.061 0.000 1.169 101 A CA 0.850 52.841 52.037 -0.077 0.000 0.635 101 A CB -0.767 18.222 19.000 -0.019 0.000 0.810 101 A HN 0.523 nan 8.150 nan 0.000 0.445 102 D N -0.194 120.164 120.400 -0.070 0.000 2.450 102 D HA 0.109 4.748 4.640 -0.001 0.000 0.247 102 D C -1.648 174.628 176.300 -0.040 0.000 1.162 102 D CA -1.550 52.423 54.000 -0.046 0.000 0.879 102 D CB 1.088 41.856 40.800 -0.052 0.000 1.163 102 D HN 0.010 nan 8.370 nan 0.000 0.472 103 P HA -0.118 nan 4.420 nan 0.000 0.217 103 P C 0.771 178.062 177.300 -0.014 0.000 1.148 103 P CA 0.875 63.964 63.100 -0.019 0.000 0.828 103 P CB 0.278 31.972 31.700 -0.010 0.000 0.783 104 N N -1.521 117.173 118.700 -0.010 0.000 2.396 104 N HA -0.051 4.689 4.740 -0.001 0.000 0.180 104 N C 1.345 176.856 175.510 0.002 0.000 1.028 104 N CA 1.209 54.258 53.050 -0.001 0.000 0.893 104 N CB -0.921 37.570 38.487 0.007 0.000 0.967 104 N HN 0.216 nan 8.380 nan 0.000 0.440 105 T N 0.639 115.188 114.554 -0.009 0.000 2.951 105 T HA 0.100 4.450 4.350 -0.001 0.000 0.268 105 T C 1.162 175.863 174.700 0.002 0.000 1.073 105 T CA 0.847 62.949 62.100 0.004 0.000 1.134 105 T CB -0.189 68.668 68.868 -0.020 0.000 0.884 105 T HN 0.377 nan 8.240 nan 0.000 0.479 106 A N 1.580 124.390 122.820 -0.018 0.000 2.783 106 A HA -0.160 4.160 4.320 -0.001 0.000 0.292 106 A C 0.939 178.498 177.584 -0.041 0.000 1.495 106 A CA 0.685 52.703 52.037 -0.031 0.000 0.787 106 A CB -2.306 16.677 19.000 -0.028 0.000 1.017 106 A HN 0.544 nan 8.150 nan 0.000 0.516 107 S N 0.293 115.976 115.700 -0.028 0.000 2.549 107 S HA 0.438 4.908 4.470 -0.001 0.000 0.283 107 S C -0.075 174.500 174.600 -0.040 0.000 1.320 107 S CA -0.568 57.630 58.200 -0.005 0.000 1.058 107 S CB 0.669 63.881 63.200 0.019 0.000 0.882 107 S HN 0.462 nan 8.310 nan 0.000 0.498 108 P HA -0.050 nan 4.420 nan 0.000 0.230 108 P C -0.030 177.222 177.300 -0.079 0.000 1.158 108 P CA 0.969 63.976 63.100 -0.154 0.000 0.769 108 P CB -0.037 31.530 31.700 -0.222 0.000 0.807 109 Y N -0.484 119.812 120.300 -0.007 0.000 2.751 109 Y HA 0.461 5.010 4.550 -0.001 0.000 0.289 109 Y C 2.163 178.022 175.900 -0.069 0.000 1.110 109 Y CA -0.344 57.755 58.100 -0.001 0.000 1.251 109 Y CB -0.370 38.105 38.460 0.025 0.000 1.178 109 Y HN -0.052 nan 8.280 nan 0.000 0.540 110 A N -0.754 122.078 122.820 0.019 0.000 1.940 110 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 110 A C 2.329 179.848 177.584 -0.109 0.000 1.176 110 A CA 2.191 54.197 52.037 -0.052 0.000 0.631 110 A CB -0.594 18.369 19.000 -0.061 0.000 0.814 110 A HN 0.354 nan 8.150 nan 0.000 0.446 111 S N -1.753 113.846 115.700 -0.169 0.000 2.469 111 S HA -0.128 4.342 4.470 -0.001 0.000 0.238 111 S C 1.585 175.716 174.600 -0.783 0.000 0.998 111 S CA 0.976 58.947 58.200 -0.382 0.000 0.957 111 S CB -0.524 62.478 63.200 -0.330 0.000 0.764 111 S HN 0.643 nan 8.310 nan 0.000 0.514 112 Y N 2.339 122.267 120.300 -0.620 0.000 2.207 112 Y HA -0.129 4.422 4.550 0.001 0.000 0.287 112 Y C 1.693 177.347 175.900 -0.411 0.000 1.156 112 Y CA 1.169 58.940 58.100 -0.549 0.000 1.182 112 Y CB -0.390 37.980 38.460 -0.150 0.000 0.979 112 Y HN 0.223 nan 8.280 nan 0.000 0.521 113 L N -0.594 120.472 121.223 -0.261 0.000 2.291 113 L HA -0.181 4.158 4.340 -0.001 0.000 0.214 113 L C 2.129 178.860 176.870 -0.232 0.000 1.120 113 L CA 0.971 55.671 54.840 -0.233 0.000 0.799 113 L CB -0.590 41.377 42.059 -0.153 0.000 0.925 113 L HN 0.218 nan 8.230 nan 0.000 0.446 114 Q N -0.869 118.761 119.800 -0.283 0.000 2.230 114 Q HA -0.147 4.193 4.340 -0.001 0.000 0.202 114 Q C 1.966 177.732 176.000 -0.390 0.000 0.963 114 Q CA 1.112 56.745 55.803 -0.284 0.000 0.866 114 Q CB -0.189 28.455 28.738 -0.156 0.000 0.931 114 Q HN 0.453 nan 8.270 nan 0.000 0.452 115 Y N 0.446 120.552 120.300 -0.322 0.000 2.224 115 Y HA -0.059 4.491 4.550 -0.001 0.000 0.289 115 Y C 2.462 178.191 175.900 -0.286 0.000 1.146 115 Y CA 1.067 59.003 58.100 -0.274 0.000 1.182 115 Y CB -1.064 37.277 38.460 -0.198 0.000 0.983 115 Y HN 0.152 nan 8.280 nan 0.000 0.524 116 G N -2.381 106.321 108.800 -0.163 0.000 2.813 116 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.209 116 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.209 116 G C -0.293 174.658 174.900 0.085 0.000 1.150 116 G CA 0.344 45.477 45.100 0.056 0.000 0.785 116 G HN 0.641 nan 8.290 nan 0.000 0.535 117 H N -1.631 117.460 119.070 0.034 0.000 2.791 117 H HA -0.134 4.424 4.556 0.003 0.000 0.302 117 H C 0.065 175.395 175.328 0.003 0.000 1.198 117 H CA -0.042 56.019 56.048 0.023 0.000 1.145 117 H CB -2.054 27.720 29.762 0.020 0.000 1.385 117 H HN 0.288 nan 8.280 nan 0.000 0.409 118 I N 0.806 121.404 120.570 0.048 0.000 2.775 118 I HA 0.105 4.274 4.170 -0.001 0.000 0.290 118 I C 1.327 177.488 176.117 0.073 0.000 1.203 118 I CA 0.950 62.294 61.300 0.073 0.000 1.433 118 I CB 0.274 38.360 38.000 0.144 0.000 1.354 118 I HN 0.487 nan 8.210 nan 0.000 0.579 119 A N 5.710 128.570 122.820 0.067 0.000 2.520 119 A HA 0.159 4.479 4.320 -0.001 0.000 0.235 119 A C 1.150 178.771 177.584 0.061 0.000 1.065 119 A CA 0.041 52.114 52.037 0.060 0.000 0.764 119 A CB -0.212 18.816 19.000 0.046 0.000 1.002 119 A HN 0.905 nan 8.150 nan 0.000 0.502 120 N N -0.728 118.004 118.700 0.053 0.000 2.900 120 N HA -0.232 4.508 4.740 -0.001 0.000 0.240 120 N C 0.663 176.197 175.510 0.041 0.000 0.953 120 N CA 1.208 54.286 53.050 0.046 0.000 0.950 120 N CB -1.416 37.097 38.487 0.044 0.000 1.102 120 N HN 0.752 nan 8.380 nan 0.000 0.593 121 I N 2.087 122.680 120.570 0.039 0.000 2.151 121 I HA -0.243 3.926 4.170 -0.001 0.000 0.243 121 I C 1.762 177.886 176.117 0.010 0.000 1.080 121 I CA 1.951 63.261 61.300 0.017 0.000 1.339 121 I CB -0.183 37.812 38.000 -0.009 0.000 1.039 121 I HN 0.112 nan 8.210 nan 0.000 0.409 122 D N 0.581 120.993 120.400 0.020 0.000 2.087 122 D HA -0.207 4.433 4.640 -0.001 0.000 0.192 122 D C 1.865 178.176 176.300 0.018 0.000 0.993 122 D CA 1.762 55.774 54.000 0.020 0.000 0.828 122 D CB -0.661 40.160 40.800 0.035 0.000 0.968 122 D HN 0.365 nan 8.370 nan 0.000 0.448 123 D N 0.420 120.834 120.400 0.023 0.000 2.133 123 D HA -0.122 4.518 4.640 -0.001 0.000 0.195 123 D C 2.295 178.605 176.300 0.017 0.000 0.997 123 D CA 0.467 54.479 54.000 0.021 0.000 0.840 123 D CB -0.362 40.453 40.800 0.024 0.000 0.947 123 D HN 0.292 nan 8.370 nan 0.000 0.452 124 I N 0.387 120.967 120.570 0.017 0.000 2.202 124 I HA -0.215 3.955 4.170 -0.001 0.000 0.242 124 I C 2.429 178.549 176.117 0.004 0.000 1.091 124 I CA 0.672 61.980 61.300 0.013 0.000 1.368 124 I CB -0.128 37.882 38.000 0.017 0.000 1.058 124 I HN -0.032 nan 8.210 nan 0.000 0.410 125 I N 0.862 121.431 120.570 -0.001 0.000 2.264 125 I HA -0.299 3.871 4.170 -0.001 0.000 0.248 125 I C 2.555 178.671 176.117 -0.002 0.000 1.111 125 I CA 1.419 62.713 61.300 -0.009 0.000 1.382 125 I CB -0.301 37.689 38.000 -0.016 0.000 1.060 125 I HN 0.201 nan 8.210 nan 0.000 0.418 126 A N -0.117 122.705 122.820 0.004 0.000 2.206 126 A HA 0.174 4.494 4.320 -0.001 0.000 0.211 126 A C 1.941 179.530 177.584 0.007 0.000 1.158 126 A CA 0.995 53.036 52.037 0.007 0.000 0.761 126 A CB -0.582 18.425 19.000 0.012 0.000 0.801 126 A HN 0.598 nan 8.150 nan 0.000 0.473 127 G N -0.555 108.249 108.800 0.007 0.000 2.176 127 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.253 127 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.253 127 G C 1.046 175.952 174.900 0.011 0.000 0.979 127 G CA 0.781 45.886 45.100 0.008 0.000 0.641 127 G HN 0.547 nan 8.290 nan 0.000 0.530 128 K N 0.141 120.549 120.400 0.012 0.000 2.097 128 K HA 0.016 4.335 4.320 -0.001 0.000 0.205 128 K C 1.155 177.765 176.600 0.016 0.000 1.050 128 K CA 1.238 57.534 56.287 0.014 0.000 0.938 128 K CB -0.034 32.475 32.500 0.015 0.000 0.718 128 K HN 0.495 nan 8.250 nan 0.000 0.442 129 K N 0.812 121.223 120.400 0.018 0.000 2.350 129 K HA 0.363 4.682 4.320 -0.001 0.000 0.241 129 K C -2.758 173.854 176.600 0.021 0.000 0.994 129 K CA -2.276 54.023 56.287 0.021 0.000 0.839 129 K CB 1.339 33.854 32.500 0.025 0.000 1.244 129 K HN -0.179 nan 8.250 nan 0.000 0.443 130 P HA 0.073 nan 4.420 nan 0.000 0.276 130 P C 0.013 177.331 177.300 0.031 0.000 1.244 130 P CA -0.256 62.859 63.100 0.025 0.000 0.801 130 P CB 1.101 32.818 31.700 0.028 0.000 1.006 131 A N 2.202 125.039 122.820 0.029 0.000 2.032 131 A HA -0.194 4.126 4.320 -0.001 0.000 0.221 131 A C 1.985 179.603 177.584 0.056 0.000 1.165 131 A CA 2.560 54.617 52.037 0.034 0.000 0.645 131 A CB -2.026 16.983 19.000 0.016 0.000 0.807 131 A HN 0.702 nan 8.150 nan 0.000 0.453 132 T N -2.631 111.957 114.554 0.058 0.000 2.881 132 T HA -0.129 4.220 4.350 -0.001 0.000 0.270 132 T C 1.064 175.806 174.700 0.069 0.000 1.068 132 T CA 1.539 63.682 62.100 0.072 0.000 1.131 132 T CB -0.481 68.427 68.868 0.067 0.000 0.871 132 T HN 0.350 nan 8.240 nan 0.000 0.479 133 D N 0.733 121.167 120.400 0.057 0.000 2.378 133 D HA 0.160 4.800 4.640 -0.001 0.000 0.227 133 D C 0.501 176.840 176.300 0.064 0.000 1.012 133 D CA -0.062 53.971 54.000 0.054 0.000 0.905 133 D CB -0.527 40.298 40.800 0.043 0.000 0.895 133 D HN 0.338 nan 8.370 nan 0.000 0.532 134 L N 0.586 121.858 121.223 0.082 0.000 2.559 134 L HA 0.143 4.483 4.340 -0.001 0.000 0.282 134 L C 1.333 178.267 176.870 0.107 0.000 1.232 134 L CA 0.236 55.139 54.840 0.106 0.000 0.885 134 L CB 0.626 42.776 42.059 0.152 0.000 1.131 134 L HN 0.034 nan 8.230 nan 0.000 0.498 135 G N 5.616 114.475 108.800 0.099 0.000 3.180 135 G HA2 0.375 4.334 3.960 -0.001 0.000 0.246 135 G HA3 0.375 4.334 3.960 -0.001 0.000 0.246 135 G C -0.336 174.598 174.900 0.058 0.000 0.939 135 G CA 0.393 45.536 45.100 0.070 0.000 1.920 135 G HN 0.727 nan 8.290 nan 0.000 0.612 136 V N -2.074 117.878 119.914 0.063 0.000 2.823 136 V HA 0.979 5.099 4.120 -0.001 0.000 0.312 136 V C -0.652 175.428 176.094 -0.023 0.000 1.072 136 V CA -1.525 60.754 62.300 -0.036 0.000 0.937 136 V CB 2.026 33.930 31.823 0.135 0.000 1.013 136 V HN 0.541 nan 8.190 nan 0.000 0.430 137 K N 2.260 122.580 120.400 -0.134 0.000 2.578 137 K HA 0.844 5.164 4.320 -0.001 0.000 0.269 137 K C -1.018 175.583 176.600 0.002 0.000 0.941 137 K CA -0.436 55.849 56.287 -0.003 0.000 0.847 137 K CB 2.121 34.625 32.500 0.007 0.000 1.397 137 K HN 1.374 nan 8.250 nan 0.000 0.422 138 A N 3.528 126.394 122.820 0.077 0.000 2.309 138 A HA 0.374 4.693 4.320 -0.001 0.000 0.290 138 A C 0.709 178.305 177.584 0.020 0.000 1.206 138 A CA -0.869 51.175 52.037 0.012 0.000 0.850 138 A CB -0.189 18.659 19.000 -0.253 0.000 1.118 138 A HN 0.795 nan 8.150 nan 0.000 0.523 139 L N 1.131 122.367 121.223 0.021 0.000 2.131 139 L HA 0.101 4.441 4.340 -0.001 0.000 0.206 139 L C 0.588 177.495 176.870 0.061 0.000 1.087 139 L CA 1.077 55.939 54.840 0.037 0.000 0.767 139 L CB -0.429 41.650 42.059 0.033 0.000 0.917 139 L HN 0.933 nan 8.230 nan 0.000 0.441 140 D N -4.103 116.334 120.400 0.062 0.000 2.752 140 D HA 0.108 4.747 4.640 -0.001 0.000 0.313 140 D C -0.112 176.211 176.300 0.038 0.000 1.225 140 D CA -0.650 53.404 54.000 0.091 0.000 0.976 140 D CB 0.316 41.185 40.800 0.116 0.000 1.443 140 D HN -0.320 nan 8.370 nan 0.000 0.515 141 D N -1.907 118.537 120.400 0.073 0.000 2.350 141 D HA -0.049 4.591 4.640 -0.001 0.000 0.216 141 D C 0.388 176.486 176.300 -0.337 0.000 0.968 141 D CA 1.053 55.010 54.000 -0.072 0.000 0.894 141 D CB 0.078 40.881 40.800 0.005 0.000 0.909 141 D HN 0.367 nan 8.370 nan 0.000 0.520 142 H N -1.669 117.439 119.070 0.062 0.000 2.785 142 H HA 0.266 4.822 4.556 -0.001 0.000 0.268 142 H C -0.231 175.160 175.328 0.105 0.000 1.153 142 H CA 0.156 56.249 56.048 0.074 0.000 1.111 142 H CB 0.853 30.660 29.762 0.074 0.000 1.633 142 H HN -0.101 nan 8.280 nan 0.000 0.576 143 T N 1.377 116.028 114.554 0.162 0.000 2.841 143 T HA 0.265 4.615 4.350 -0.001 0.000 0.285 143 T C -1.169 173.613 174.700 0.137 0.000 0.991 143 T CA -0.513 61.681 62.100 0.156 0.000 0.966 143 T CB 1.522 70.479 68.868 0.148 0.000 0.962 143 T HN 0.082 nan 8.240 nan 0.000 0.438 144 F N 2.796 122.732 119.950 -0.023 0.000 2.449 144 F HA 0.589 5.116 4.527 0.000 0.000 0.342 144 F C -0.174 175.665 175.800 0.066 0.000 1.127 144 F CA -0.958 57.022 58.000 -0.033 0.000 0.975 144 F CB 1.211 40.123 39.000 -0.148 0.000 1.146 144 F HN 0.516 nan 8.300 nan 0.000 0.444 145 E N 5.591 125.476 120.200 -0.526 0.000 2.158 145 E HA 0.580 4.930 4.350 -0.001 0.000 0.271 145 E C -1.754 174.557 176.600 -0.482 0.000 0.911 145 E CA -0.781 55.399 56.400 -0.367 0.000 0.767 145 E CB 1.834 31.416 29.700 -0.197 0.000 1.120 145 E HN 0.541 nan 8.360 nan 0.000 0.405 146 V N 3.529 123.332 119.914 -0.184 0.000 2.459 146 V HA 0.375 4.494 4.120 -0.001 0.000 0.295 146 V C -0.236 175.862 176.094 0.007 0.000 1.029 146 V CA -0.655 61.608 62.300 -0.062 0.000 0.874 146 V CB 1.895 33.839 31.823 0.201 0.000 0.985 146 V HN 0.717 nan 8.190 nan 0.000 0.438 147 T N 6.402 120.953 114.554 -0.004 0.000 2.786 147 T HA 0.642 4.992 4.350 -0.001 0.000 0.283 147 T C -0.359 174.347 174.700 0.010 0.000 0.992 147 T CA -0.319 61.783 62.100 0.004 0.000 0.954 147 T CB 0.789 69.654 68.868 -0.005 0.000 0.934 147 T HN 0.357 nan 8.240 nan 0.000 0.440 148 L N 2.171 123.396 121.223 0.004 0.000 2.344 148 L HA 0.463 4.803 4.340 -0.001 0.000 0.272 148 L C 1.503 178.394 176.870 0.035 0.000 1.035 148 L CA -0.859 53.986 54.840 0.007 0.000 0.807 148 L CB 1.588 43.634 42.059 -0.021 0.000 1.237 148 L HN 0.737 nan 8.230 nan 0.000 0.442 149 S N -1.010 114.725 115.700 0.059 0.000 2.528 149 S HA 0.177 4.647 4.470 -0.001 0.000 0.219 149 S C 0.393 175.009 174.600 0.026 0.000 0.985 149 S CA -0.075 58.154 58.200 0.049 0.000 0.914 149 S CB 0.081 63.325 63.200 0.074 0.000 0.776 149 S HN 0.632 nan 8.310 nan 0.000 0.526 150 E N 1.317 121.527 120.200 0.016 0.000 2.366 150 E HA 0.437 4.787 4.350 -0.001 0.000 0.278 150 E C -3.275 173.338 176.600 0.020 0.000 0.923 150 E CA -2.390 54.000 56.400 -0.018 0.000 0.761 150 E CB 1.841 31.471 29.700 -0.117 0.000 1.231 150 E HN 0.023 nan 8.360 nan 0.000 0.443 151 P HA 0.122 nan 4.420 nan 0.000 0.271 151 P C -0.409 176.947 177.300 0.092 0.000 1.216 151 P CA -0.219 62.977 63.100 0.160 0.000 0.771 151 P CB 0.527 32.360 31.700 0.221 0.000 0.864 152 V N 6.523 126.506 119.914 0.114 0.000 2.398 152 V HA 0.173 4.292 4.120 -0.001 0.000 0.282 152 V C -1.638 174.390 176.094 -0.110 0.000 1.014 152 V CA -1.349 60.844 62.300 -0.179 0.000 0.838 152 V CB 1.708 33.368 31.823 -0.272 0.000 1.018 152 V HN 0.389 nan 8.190 nan 0.000 0.432 153 P HA -0.101 nan 4.420 nan 0.000 0.220 153 P C 0.850 178.128 177.300 -0.037 0.000 1.148 153 P CA 1.131 63.899 63.100 -0.554 0.000 0.803 153 P CB -0.009 31.261 31.700 -0.716 0.000 0.782 154 Y N -4.537 115.790 120.300 0.046 0.000 2.495 154 Y HA 0.353 4.901 4.550 -0.004 0.000 0.293 154 Y C 1.679 177.468 175.900 -0.185 0.000 1.186 154 Y CA -1.126 56.954 58.100 -0.033 0.000 1.266 154 Y CB -1.542 36.887 38.460 -0.052 0.000 1.101 154 Y HN -0.212 nan 8.280 nan 0.000 0.517 155 F N 2.271 121.945 119.950 -0.461 0.000 2.115 155 F HA -0.298 4.229 4.527 -0.001 0.000 0.300 155 F C 2.320 177.776 175.800 -0.572 0.000 1.092 155 F CA 1.782 59.403 58.000 -0.632 0.000 1.245 155 F CB -0.645 37.783 39.000 -0.953 0.000 0.995 155 F HN 0.335 nan 8.300 nan 0.000 0.481 156 Y N -0.199 119.742 120.300 -0.598 0.000 2.352 156 Y HA -0.007 4.542 4.550 -0.002 0.000 0.292 156 Y C 1.925 177.622 175.900 -0.339 0.000 1.136 156 Y CA 1.013 58.808 58.100 -0.509 0.000 1.227 156 Y CB -1.525 36.780 38.460 -0.257 0.000 0.991 156 Y HN 0.018 nan 8.280 nan 0.000 0.545 157 K N 0.156 119.981 120.400 -0.958 0.000 2.148 157 K HA -0.062 4.258 4.320 -0.001 0.000 0.204 157 K C 1.612 178.010 176.600 -0.336 0.000 1.050 157 K CA 1.241 57.198 56.287 -0.549 0.000 0.942 157 K CB -0.238 32.021 32.500 -0.402 0.000 0.724 157 K HN 0.267 nan 8.250 nan 0.000 0.446 158 L N 0.826 121.717 121.223 -0.554 0.000 2.275 158 L HA -0.097 4.243 4.340 -0.001 0.000 0.215 158 L C 1.761 178.538 176.870 -0.155 0.000 1.119 158 L CA 1.333 55.904 54.840 -0.449 0.000 0.790 158 L CB -0.352 41.246 42.059 -0.769 0.000 0.919 158 L HN 0.134 nan 8.230 nan 0.000 0.443 159 L N -0.804 120.238 121.223 -0.302 0.000 2.599 159 L HA -0.009 4.331 4.340 -0.001 0.000 0.230 159 L C 1.900 178.755 176.870 -0.026 0.000 1.141 159 L CA 0.060 54.784 54.840 -0.193 0.000 0.877 159 L CB -0.407 41.426 42.059 -0.376 0.000 1.009 159 L HN 0.238 nan 8.230 nan 0.000 0.447 160 V N -4.525 115.405 119.914 0.027 0.000 3.573 160 V HA -0.002 4.118 4.120 -0.001 0.000 0.270 160 V C 1.179 177.331 176.094 0.097 0.000 1.221 160 V CA 0.041 62.400 62.300 0.099 0.000 1.163 160 V CB -1.024 30.880 31.823 0.134 0.000 0.847 160 V HN 0.324 nan 8.190 nan 0.000 0.468 161 H N 1.412 120.453 119.070 -0.049 0.000 2.562 161 H HA 0.275 4.832 4.556 0.000 0.000 0.352 161 H C -1.779 173.416 175.328 -0.222 0.000 1.125 161 H CA -1.463 54.461 56.048 -0.207 0.000 1.379 161 H CB 2.246 31.747 29.762 -0.436 0.000 1.464 161 H HN 0.103 nan 8.280 nan 0.000 0.563 162 P HA -0.112 nan 4.420 nan 0.000 0.218 162 P C 1.371 178.451 177.300 -0.366 0.000 1.148 162 P CA 1.127 63.951 63.100 -0.460 0.000 0.822 162 P CB 0.281 31.666 31.700 -0.525 0.000 0.784 163 S N -0.457 114.956 115.700 -0.478 0.000 2.399 163 S HA -0.086 4.384 4.470 -0.001 0.000 0.231 163 S C 1.620 176.180 174.600 -0.066 0.000 1.022 163 S CA 1.519 59.589 58.200 -0.217 0.000 0.983 163 S CB -0.992 62.022 63.200 -0.311 0.000 0.803 163 S HN 0.127 nan 8.310 nan 0.000 0.480 164 V N -0.327 119.537 119.914 -0.083 0.000 3.577 164 V HA 0.278 4.397 4.120 -0.001 0.000 0.294 164 V C 0.419 176.701 176.094 0.312 0.000 1.317 164 V CA -0.417 61.889 62.300 0.010 0.000 1.169 164 V CB -0.758 30.980 31.823 -0.142 0.000 1.011 164 V HN 0.109 nan 8.190 nan 0.000 0.426 165 S N 3.386 119.179 115.700 0.154 0.000 2.585 165 S HA 0.384 4.853 4.470 -0.001 0.000 0.273 165 S C -2.073 172.534 174.600 0.012 0.000 1.339 165 S CA -0.433 57.850 58.200 0.137 0.000 1.028 165 S CB 0.902 64.164 63.200 0.102 0.000 0.906 165 S HN 0.484 nan 8.310 nan 0.000 0.528 166 P HA 0.291 nan 4.420 nan 0.000 0.277 166 P C -0.900 176.458 177.300 0.095 0.000 1.240 166 P CA -0.444 62.482 63.100 -0.290 0.000 0.798 166 P CB 0.743 32.068 31.700 -0.626 0.000 0.979 167 V N -1.376 118.578 119.914 0.066 0.000 2.680 167 V HA 0.588 4.708 4.120 -0.001 0.000 0.309 167 V C -2.635 173.362 176.094 -0.162 0.000 1.052 167 V CA -3.058 59.195 62.300 -0.078 0.000 0.908 167 V CB 1.679 33.228 31.823 -0.457 0.000 1.001 167 V HN 0.360 nan 8.190 nan 0.000 0.431 168 P HA 0.209 nan 4.420 nan 0.000 0.273 168 P C 0.417 177.371 177.300 -0.576 0.000 1.319 168 P CA -0.098 62.470 63.100 -0.886 0.000 0.885 168 P CB 1.303 32.316 31.700 -1.144 0.000 1.015 169 K N 3.665 123.763 120.400 -0.504 0.000 2.071 169 K HA -0.280 4.039 4.320 -0.001 0.000 0.217 169 K C 2.101 178.439 176.600 -0.437 0.000 1.054 169 K CA 2.805 58.687 56.287 -0.675 0.000 0.937 169 K CB -0.482 31.439 32.500 -0.965 0.000 0.719 169 K HN 0.457 nan 8.250 nan 0.000 0.454 170 S N 0.058 115.538 115.700 -0.365 0.000 2.359 170 S HA -0.246 4.224 4.470 -0.001 0.000 0.223 170 S C 2.186 176.696 174.600 -0.149 0.000 1.039 170 S CA 1.514 59.572 58.200 -0.236 0.000 1.042 170 S CB -0.847 62.242 63.200 -0.185 0.000 0.915 170 S HN 0.451 nan 8.310 nan 0.000 0.439 171 A N 1.458 124.222 122.820 -0.094 0.000 1.877 171 A HA 0.085 4.404 4.320 -0.001 0.000 0.216 171 A C 2.509 180.176 177.584 0.138 0.000 1.186 171 A CA 1.621 53.793 52.037 0.225 0.000 0.620 171 A CB -1.302 17.845 19.000 0.245 0.000 0.822 171 A HN 0.487 nan 8.150 nan 0.000 0.443 172 V N 0.714 120.487 119.914 -0.234 0.000 2.252 172 V HA -0.313 3.806 4.120 -0.001 0.000 0.249 172 V C 2.537 178.601 176.094 -0.050 0.000 1.056 172 V CA 2.432 64.565 62.300 -0.279 0.000 1.022 172 V CB -0.819 30.748 31.823 -0.428 0.000 0.641 172 V HN 0.624 nan 8.190 nan 0.000 0.445 173 E N -0.457 119.688 120.200 -0.091 0.000 2.153 173 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 173 E C 2.230 178.744 176.600 -0.143 0.000 0.988 173 E CA 0.977 57.326 56.400 -0.085 0.000 0.811 173 E CB -0.129 29.501 29.700 -0.117 0.000 0.746 173 E HN 0.573 nan 8.360 nan 0.000 0.466 174 K N 0.180 120.417 120.400 -0.272 0.000 1.991 174 K HA -0.033 4.286 4.320 -0.001 0.000 0.208 174 K C 1.840 178.151 176.600 -0.482 0.000 1.038 174 K CA 0.997 56.949 56.287 -0.558 0.000 0.943 174 K CB -0.131 31.648 32.500 -1.202 0.000 0.736 174 K HN 0.055 nan 8.250 nan 0.000 0.440 175 F N 1.044 121.039 119.950 0.075 0.000 2.811 175 F HA 0.132 4.659 4.527 -0.001 0.000 0.301 175 F C 1.618 177.511 175.800 0.156 0.000 1.151 175 F CA 0.392 58.465 58.000 0.121 0.000 1.412 175 F CB -0.850 38.259 39.000 0.182 0.000 1.113 175 F HN 0.274 nan 8.300 nan 0.000 0.579 176 G N 1.962 110.919 108.800 0.262 0.000 2.632 176 G HA2 -0.495 3.465 3.960 -0.001 0.000 0.322 176 G HA3 -0.495 3.465 3.960 -0.001 0.000 0.322 176 G C 0.857 175.978 174.900 0.368 0.000 1.326 176 G CA 0.989 46.237 45.100 0.246 0.000 0.986 176 G HN 0.473 nan 8.290 nan 0.000 0.541 177 D N -0.115 120.438 120.400 0.254 0.000 2.357 177 D HA -0.057 4.583 4.640 -0.001 0.000 0.216 177 D C 1.756 178.142 176.300 0.143 0.000 0.973 177 D CA 1.767 55.889 54.000 0.204 0.000 0.912 177 D CB 0.012 40.882 40.800 0.117 0.000 0.900 177 D HN 0.508 nan 8.370 nan 0.000 0.501 178 K N 0.035 120.548 120.400 0.187 0.000 2.374 178 K HA 0.034 4.354 4.320 -0.001 0.000 0.196 178 K C 1.386 178.066 176.600 0.132 0.000 1.023 178 K CA -0.055 56.302 56.287 0.116 0.000 1.103 178 K CB -0.087 32.485 32.500 0.120 0.000 0.848 178 K HN 0.500 nan 8.250 nan 0.000 0.528 179 W N 2.143 123.529 121.300 0.144 0.000 2.359 179 W HA -0.177 4.483 4.660 -0.001 0.000 0.275 179 W C 0.882 177.428 176.519 0.045 0.000 1.217 179 W CA 1.599 59.005 57.345 0.102 0.000 1.196 179 W CB -0.984 28.584 29.460 0.179 0.000 1.129 179 W HN -0.067 nan 8.180 nan 0.000 0.566 180 T N -0.989 113.198 114.554 -0.611 0.000 3.129 180 T HA 0.043 4.393 4.350 -0.001 0.000 0.251 180 T C 0.885 175.516 174.700 -0.114 0.000 1.117 180 T CA -0.008 61.734 62.100 -0.596 0.000 1.034 180 T CB -0.066 68.382 68.868 -0.700 0.000 0.968 180 T HN -0.043 nan 8.240 nan 0.000 0.526 181 Q N 1.711 121.472 119.800 -0.064 0.000 2.417 181 Q HA 0.212 4.552 4.340 -0.001 0.000 0.241 181 Q C -1.601 174.402 176.000 0.005 0.000 1.008 181 Q CA -2.047 53.762 55.803 0.009 0.000 0.901 181 Q CB 1.008 29.711 28.738 -0.057 0.000 1.259 181 Q HN 0.104 nan 8.270 nan 0.000 0.489 182 P HA -0.222 nan 4.420 nan 0.000 0.216 182 P C 0.766 178.054 177.300 -0.020 0.000 1.150 182 P CA 2.209 65.327 63.100 0.030 0.000 0.843 182 P CB 0.111 31.841 31.700 0.051 0.000 0.787 183 A N 0.225 123.012 122.820 -0.054 0.000 1.849 183 A HA -0.257 4.063 4.320 -0.001 0.000 0.217 183 A C 2.060 179.539 177.584 -0.175 0.000 1.202 183 A CA 2.382 54.361 52.037 -0.097 0.000 0.629 183 A CB -1.426 17.508 19.000 -0.109 0.000 0.834 183 A HN 0.191 nan 8.150 nan 0.000 0.447 184 N N -0.903 117.614 118.700 -0.305 0.000 2.405 184 N HA 0.128 4.868 4.740 -0.001 0.000 0.175 184 N C 0.673 176.110 175.510 -0.122 0.000 1.051 184 N CA -0.047 52.717 53.050 -0.477 0.000 0.899 184 N CB -0.122 37.653 38.487 -1.186 0.000 1.000 184 N HN 0.552 nan 8.380 nan 0.000 0.451 185 I N 2.078 122.642 120.570 -0.010 0.000 2.845 185 I HA -0.136 4.034 4.170 -0.001 0.000 0.296 185 I C -0.567 175.660 176.117 0.183 0.000 1.216 185 I CA 0.457 61.850 61.300 0.156 0.000 1.438 185 I CB 0.541 38.578 38.000 0.062 0.000 1.342 185 I HN -0.261 nan 8.210 nan 0.000 0.577 186 V N 6.628 126.728 119.914 0.311 0.000 2.444 186 V HA 0.393 4.513 4.120 -0.001 0.000 0.294 186 V C 0.156 176.490 176.094 0.401 0.000 1.022 186 V CA -0.474 61.967 62.300 0.236 0.000 0.850 186 V CB 1.691 33.546 31.823 0.053 0.000 0.992 186 V HN 0.877 nan 8.190 nan 0.000 0.426 187 T N 0.557 115.308 114.554 0.328 0.000 2.927 187 T HA 0.505 4.855 4.350 -0.001 0.000 0.286 187 T C 0.262 175.154 174.700 0.320 0.000 1.040 187 T CA -0.517 61.720 62.100 0.228 0.000 1.010 187 T CB 2.077 70.801 68.868 -0.240 0.000 1.177 187 T HN 0.621 nan 8.240 nan 0.000 0.546 188 N N -0.996 117.708 118.700 0.006 0.000 2.143 188 N HA 0.227 4.967 4.740 -0.001 0.000 0.229 188 N C 0.600 176.089 175.510 -0.036 0.000 1.294 188 N CA -0.252 52.738 53.050 -0.100 0.000 0.883 188 N CB 0.270 38.422 38.487 -0.558 0.000 1.148 188 N HN 0.812 nan 8.380 nan 0.000 0.511 189 G N 0.189 108.892 108.800 -0.161 0.000 2.509 189 G HA2 0.524 4.484 3.960 -0.001 0.000 0.269 189 G HA3 0.524 4.484 3.960 -0.001 0.000 0.269 189 G C 0.793 175.273 174.900 -0.699 0.000 1.416 189 G CA 0.017 44.946 45.100 -0.285 0.000 1.052 189 G HN 0.208 nan 8.290 nan 0.000 0.542 190 A N -1.840 120.362 122.820 -1.030 0.000 2.119 190 A HA 0.315 4.634 4.320 -0.001 0.000 0.217 190 A C 0.327 177.414 177.584 -0.827 0.000 1.153 190 A CA 0.881 52.210 52.037 -1.180 0.000 0.692 190 A CB -0.334 18.115 19.000 -0.918 0.000 0.799 190 A HN 0.433 nan 8.150 nan 0.000 0.458 191 Y N -0.619 119.512 120.300 -0.282 0.000 2.630 191 Y HA 0.550 5.099 4.550 -0.001 0.000 0.337 191 Y C 0.174 175.982 175.900 -0.153 0.000 1.051 191 Y CA -1.202 56.802 58.100 -0.160 0.000 1.121 191 Y CB 1.506 39.898 38.460 -0.112 0.000 1.299 191 Y HN 0.162 nan 8.280 nan 0.000 0.498 192 K N 0.696 121.138 120.400 0.070 0.000 2.477 192 K HA 0.620 4.940 4.320 -0.001 0.000 0.255 192 K C -1.875 174.747 176.600 0.037 0.000 0.952 192 K CA -1.083 55.212 56.287 0.013 0.000 0.826 192 K CB 2.415 34.926 32.500 0.017 0.000 1.331 192 K HN 0.539 nan 8.250 nan 0.000 0.437 193 L N 2.675 123.900 121.223 0.003 0.000 2.361 193 L HA 0.195 4.534 4.340 -0.001 0.000 0.278 193 L C 1.022 177.912 176.870 0.034 0.000 1.113 193 L CA 0.447 55.289 54.840 0.004 0.000 0.849 193 L CB 0.596 42.640 42.059 -0.024 0.000 1.155 193 L HN 0.815 nan 8.230 nan 0.000 0.452 194 K N 3.322 123.749 120.400 0.045 0.000 2.057 194 K HA 0.105 4.424 4.320 -0.001 0.000 0.209 194 K C -0.040 176.596 176.600 0.061 0.000 1.028 194 K CA 0.964 57.281 56.287 0.050 0.000 0.950 194 K CB 0.314 32.844 32.500 0.049 0.000 0.784 194 K HN 0.962 nan 8.250 nan 0.000 0.448 195 N N -1.964 116.781 118.700 0.076 0.000 2.455 195 N HA 0.218 4.957 4.740 -0.001 0.000 0.278 195 N C -1.671 173.955 175.510 0.195 0.000 1.291 195 N CA -0.905 52.213 53.050 0.113 0.000 0.780 195 N CB 1.114 39.654 38.487 0.088 0.000 1.520 195 N HN 0.043 nan 8.380 nan 0.000 0.486 196 W N 2.011 123.299 121.300 -0.021 0.000 2.604 196 W HA 0.473 5.132 4.660 -0.000 0.000 0.302 196 W C -2.236 174.269 176.519 -0.024 0.000 1.013 196 W CA -1.159 56.170 57.345 -0.026 0.000 1.338 196 W CB 0.798 30.232 29.460 -0.043 0.000 1.233 196 W HN 0.377 nan 8.180 nan 0.000 0.390 197 V N 6.824 126.870 119.914 0.222 0.000 2.318 197 V HA 0.201 4.320 4.120 -0.001 0.000 0.271 197 V C 0.500 176.633 176.094 0.064 0.000 1.030 197 V CA -0.934 61.392 62.300 0.043 0.000 0.844 197 V CB 0.780 32.627 31.823 0.040 0.000 1.015 197 V HN 0.180 nan 8.190 nan 0.000 0.460 198 V N 5.308 125.153 119.914 -0.116 0.000 2.644 198 V HA -0.002 4.118 4.120 -0.001 0.000 0.305 198 V C 1.254 177.361 176.094 0.022 0.000 1.053 198 V CA 0.725 62.991 62.300 -0.056 0.000 1.186 198 V CB -0.871 30.842 31.823 -0.183 0.000 0.895 198 V HN 1.135 nan 8.190 nan 0.000 0.490 199 N N 1.167 119.912 118.700 0.075 0.000 2.778 199 N HA -0.214 4.526 4.740 -0.001 0.000 0.249 199 N C 1.069 176.606 175.510 0.045 0.000 1.069 199 N CA 1.073 54.155 53.050 0.052 0.000 0.831 199 N CB -0.404 38.098 38.487 0.026 0.000 1.142 199 N HN 0.898 nan 8.380 nan 0.000 0.573 200 E N 0.319 120.558 120.200 0.065 0.000 3.441 200 E HA 0.175 4.525 4.350 -0.001 0.000 0.195 200 E C 0.117 176.760 176.600 0.071 0.000 1.172 200 E CA 0.616 57.049 56.400 0.054 0.000 1.457 200 E CB 0.977 30.702 29.700 0.042 0.000 1.388 200 E HN 0.421 nan 8.360 nan 0.000 0.551 201 R N -0.306 120.266 120.500 0.119 0.000 2.825 201 R HA 0.416 4.756 4.340 -0.001 0.000 0.274 201 R C -1.745 174.653 176.300 0.163 0.000 1.026 201 R CA -0.575 55.592 56.100 0.110 0.000 0.867 201 R CB 0.168 30.508 30.300 0.066 0.000 1.268 201 R HN -0.031 nan 8.270 nan 0.000 0.491 202 I N 1.735 122.366 120.570 0.100 0.000 2.498 202 I HA 0.512 4.682 4.170 -0.001 0.000 0.290 202 I C -0.901 175.250 176.117 0.058 0.000 1.032 202 I CA -1.229 60.099 61.300 0.046 0.000 1.073 202 I CB 2.466 40.385 38.000 -0.135 0.000 1.251 202 I HN 0.345 nan 8.210 nan 0.000 0.426 203 V N 6.959 126.901 119.914 0.047 0.000 2.577 203 V HA 0.512 4.632 4.120 -0.001 0.000 0.303 203 V C -0.320 175.793 176.094 0.031 0.000 1.042 203 V CA -0.522 61.796 62.300 0.031 0.000 0.872 203 V CB 1.929 33.773 31.823 0.035 0.000 0.998 203 V HN 0.464 nan 8.190 nan 0.000 0.423 204 L N 4.373 125.609 121.223 0.021 0.000 2.333 204 L HA 0.814 5.154 4.340 -0.001 0.000 0.269 204 L C -0.406 176.547 176.870 0.139 0.000 1.010 204 L CA -0.710 54.166 54.840 0.060 0.000 0.818 204 L CB 2.222 44.284 42.059 0.005 0.000 1.306 204 L HN 0.746 nan 8.230 nan 0.000 0.430 205 E N 0.448 120.774 120.200 0.210 0.000 2.343 205 E HA 0.485 4.835 4.350 -0.001 0.000 0.270 205 E C -1.037 175.666 176.600 0.171 0.000 0.895 205 E CA -1.142 55.382 56.400 0.207 0.000 0.767 205 E CB 1.921 31.678 29.700 0.096 0.000 1.248 205 E HN 0.361 nan 8.360 nan 0.000 0.440 206 R N 1.504 122.025 120.500 0.035 0.000 2.619 206 R HA -0.067 4.273 4.340 -0.001 0.000 0.268 206 R C -0.568 175.622 176.300 -0.183 0.000 0.990 206 R CA 0.165 56.088 56.100 -0.294 0.000 1.092 206 R CB 0.293 30.471 30.300 -0.203 0.000 0.935 206 R HN 0.604 nan 8.270 nan 0.000 0.415 207 N N 4.874 123.417 118.700 -0.262 0.000 2.457 207 N HA 0.215 4.955 4.740 -0.001 0.000 0.250 207 N C -2.172 173.310 175.510 -0.046 0.000 0.982 207 N CA -2.392 50.591 53.050 -0.110 0.000 0.941 207 N CB 1.689 40.112 38.487 -0.107 0.000 1.120 207 N HN 0.329 nan 8.380 nan 0.000 0.505 208 P HA -0.052 nan 4.420 nan 0.000 0.226 208 P C 0.702 178.032 177.300 0.049 0.000 1.153 208 P CA 0.890 64.000 63.100 0.016 0.000 0.777 208 P CB 0.434 32.145 31.700 0.019 0.000 0.794 209 Q N -1.873 117.973 119.800 0.078 0.000 2.435 209 Q HA -0.037 4.303 4.340 -0.001 0.000 0.207 209 Q C 0.384 176.463 176.000 0.131 0.000 0.956 209 Q CA 0.120 55.986 55.803 0.106 0.000 0.917 209 Q CB -0.736 28.082 28.738 0.134 0.000 0.997 209 Q HN 0.353 nan 8.270 nan 0.000 0.497 210 Y N 2.258 122.537 120.300 -0.035 0.000 2.721 210 Y HA -0.175 4.375 4.550 -0.001 0.000 0.329 210 Y C 1.355 177.225 175.900 -0.050 0.000 1.211 210 Y CA -0.474 57.578 58.100 -0.081 0.000 1.512 210 Y CB 0.255 38.590 38.460 -0.208 0.000 1.249 210 Y HN 0.270 nan 8.280 nan 0.000 0.549 211 W N 4.577 125.535 121.300 -0.569 0.000 2.331 211 W HA -0.216 4.444 4.660 -0.001 0.000 0.291 211 W C 0.006 176.207 176.519 -0.530 0.000 1.214 211 W CA 1.444 58.501 57.345 -0.480 0.000 1.228 211 W CB -0.131 29.109 29.460 -0.366 0.000 1.135 211 W HN 0.547 nan 8.180 nan 0.000 0.537 212 D N 0.662 120.054 120.400 -1.681 0.000 2.463 212 D HA -0.016 4.623 4.640 -0.001 0.000 0.224 212 D C 1.491 177.547 176.300 -0.407 0.000 1.174 212 D CA 0.047 53.414 54.000 -1.055 0.000 0.829 212 D CB -0.544 39.402 40.800 -1.424 0.000 0.993 212 D HN -0.002 nan 8.370 nan 0.000 0.497 213 N N 0.682 119.234 118.700 -0.246 0.000 2.094 213 N HA -0.231 4.509 4.740 -0.001 0.000 0.191 213 N C 1.722 177.205 175.510 -0.044 0.000 1.023 213 N CA 1.798 54.829 53.050 -0.031 0.000 0.857 213 N CB -0.122 38.359 38.487 -0.010 0.000 1.013 213 N HN 0.160 nan 8.380 nan 0.000 0.426 214 A N 0.205 122.994 122.820 -0.051 0.000 2.032 214 A HA -0.174 4.145 4.320 -0.001 0.000 0.221 214 A C 2.004 179.574 177.584 -0.024 0.000 1.165 214 A CA 1.500 53.521 52.037 -0.027 0.000 0.645 214 A CB -0.346 18.644 19.000 -0.017 0.000 0.807 214 A HN 0.303 nan 8.150 nan 0.000 0.453 215 K N -0.632 119.744 120.400 -0.040 0.000 2.323 215 K HA 0.052 4.372 4.320 -0.001 0.000 0.197 215 K C 0.228 176.832 176.600 0.006 0.000 1.043 215 K CA 0.255 56.531 56.287 -0.019 0.000 0.997 215 K CB -0.244 32.234 32.500 -0.036 0.000 0.807 215 K HN 0.365 nan 8.250 nan 0.000 0.497 216 T N 1.375 115.929 114.554 0.000 0.000 2.928 216 T HA 0.075 4.424 4.350 -0.001 0.000 0.305 216 T C 1.428 176.148 174.700 0.034 0.000 1.035 216 T CA 0.032 62.141 62.100 0.015 0.000 1.145 216 T CB 1.317 70.151 68.868 -0.056 0.000 0.963 216 T HN -0.196 nan 8.240 nan 0.000 0.545 217 V N 2.877 122.843 119.914 0.086 0.000 2.950 217 V HA 0.203 4.322 4.120 -0.001 0.000 0.231 217 V C 1.034 177.199 176.094 0.119 0.000 1.205 217 V CA -0.019 62.341 62.300 0.099 0.000 1.239 217 V CB 0.132 32.040 31.823 0.142 0.000 1.050 217 V HN 0.700 nan 8.190 nan 0.000 0.498 218 I N 2.768 123.439 120.570 0.169 0.000 2.648 218 I HA 0.039 4.209 4.170 -0.001 0.000 0.284 218 I C 0.962 177.199 176.117 0.201 0.000 1.153 218 I CA 0.674 62.079 61.300 0.175 0.000 1.426 218 I CB 0.584 38.683 38.000 0.166 0.000 1.381 218 I HN 0.380 nan 8.210 nan 0.000 0.571 219 N N 4.092 122.880 118.700 0.146 0.000 2.436 219 N HA 0.012 4.752 4.740 -0.001 0.000 0.178 219 N C 0.456 176.072 175.510 0.177 0.000 1.026 219 N CA 0.485 53.613 53.050 0.130 0.000 0.880 219 N CB 0.508 39.037 38.487 0.070 0.000 1.061 219 N HN 0.614 nan 8.380 nan 0.000 0.434 220 Q N 0.810 120.684 119.800 0.124 0.000 2.375 220 Q HA 0.509 4.849 4.340 -0.001 0.000 0.271 220 Q C -1.787 174.213 176.000 -0.000 0.000 1.074 220 Q CA -0.489 55.364 55.803 0.082 0.000 0.808 220 Q CB 2.921 31.684 28.738 0.042 0.000 1.327 220 Q HN -0.088 nan 8.270 nan 0.000 0.441 221 V N 2.560 122.426 119.914 -0.080 0.000 2.686 221 V HA 0.621 4.741 4.120 -0.001 0.000 0.306 221 V C -1.345 174.633 176.094 -0.194 0.000 1.065 221 V CA -0.108 62.062 62.300 -0.217 0.000 0.894 221 V CB 2.401 33.980 31.823 -0.407 0.000 1.004 221 V HN 0.853 nan 8.190 nan 0.000 0.424 222 T N 6.725 121.143 114.554 -0.227 0.000 2.797 222 T HA 0.585 4.934 4.350 -0.001 0.000 0.279 222 T C -1.300 173.234 174.700 -0.276 0.000 0.991 222 T CA 0.023 62.029 62.100 -0.156 0.000 0.979 222 T CB 0.993 69.811 68.868 -0.084 0.000 0.943 222 T HN 0.566 nan 8.240 nan 0.000 0.444 223 Y N 2.522 122.763 120.300 -0.098 0.000 2.331 223 Y HA 0.513 5.063 4.550 -0.000 0.000 0.338 223 Y C 0.102 175.952 175.900 -0.084 0.000 0.976 223 Y CA -0.931 57.103 58.100 -0.110 0.000 1.137 223 Y CB 0.892 39.261 38.460 -0.153 0.000 1.172 223 Y HN 0.416 nan 8.280 nan 0.000 0.478 224 L N 6.373 127.626 121.223 0.050 0.000 2.360 224 L HA 0.488 4.828 4.340 -0.001 0.000 0.271 224 L C -1.948 174.915 176.870 -0.012 0.000 1.057 224 L CA -1.858 52.992 54.840 0.017 0.000 0.803 224 L CB 1.913 43.970 42.059 -0.004 0.000 1.207 224 L HN 0.435 nan 8.230 nan 0.000 0.445 225 P HA 0.253 nan 4.420 nan 0.000 0.263 225 P C -0.308 176.948 177.300 -0.074 0.000 1.821 225 P CA -0.083 62.980 63.100 -0.061 0.000 1.186 225 P CB 0.108 31.808 31.700 -0.000 0.000 1.623 226 I N 1.405 121.930 120.570 -0.075 0.000 2.363 226 I HA 0.031 4.200 4.170 -0.001 0.000 0.292 226 I C 1.606 177.675 176.117 -0.080 0.000 1.075 226 I CA 0.131 61.398 61.300 -0.054 0.000 1.333 226 I CB 0.868 38.852 38.000 -0.027 0.000 1.415 226 I HN 0.039 nan 8.210 nan 0.000 0.502 227 S N 2.331 117.995 115.700 -0.059 0.000 2.556 227 S HA 0.030 4.500 4.470 -0.001 0.000 0.216 227 S C 0.825 175.416 174.600 -0.017 0.000 0.970 227 S CA -0.459 57.705 58.200 -0.061 0.000 0.912 227 S CB 0.179 63.351 63.200 -0.047 0.000 0.790 227 S HN 0.578 nan 8.310 nan 0.000 0.504 228 S N 1.013 116.709 115.700 -0.007 0.000 2.465 228 S HA 0.301 4.771 4.470 -0.001 0.000 0.279 228 S C 0.658 175.259 174.600 0.001 0.000 1.201 228 S CA -0.503 57.700 58.200 0.005 0.000 1.053 228 S CB 0.934 64.140 63.200 0.010 0.000 0.953 228 S HN 0.353 nan 8.310 nan 0.000 0.488 229 E N 3.479 123.677 120.200 -0.004 0.000 2.107 229 E HA -0.046 4.304 4.350 -0.001 0.000 0.191 229 E C 1.908 178.505 176.600 -0.004 0.000 0.982 229 E CA 0.874 57.271 56.400 -0.005 0.000 0.809 229 E CB -0.184 29.502 29.700 -0.024 0.000 0.756 229 E HN 0.537 nan 8.360 nan 0.000 0.459 230 V N 0.815 120.728 119.914 -0.002 0.000 2.295 230 V HA -0.280 3.840 4.120 -0.001 0.000 0.246 230 V C 2.109 178.209 176.094 0.011 0.000 1.049 230 V CA 2.226 64.528 62.300 0.003 0.000 1.024 230 V CB -0.765 31.060 31.823 0.004 0.000 0.648 230 V HN 0.352 nan 8.190 nan 0.000 0.447 231 T N -0.543 114.018 114.554 0.012 0.000 2.684 231 T HA -0.246 4.104 4.350 -0.001 0.000 0.267 231 T C 1.780 176.495 174.700 0.024 0.000 1.036 231 T CA 1.826 63.936 62.100 0.017 0.000 1.148 231 T CB -0.444 68.432 68.868 0.013 0.000 0.863 231 T HN 0.506 nan 8.240 nan 0.000 0.436 232 D N 0.789 121.200 120.400 0.018 0.000 2.106 232 D HA -0.108 4.531 4.640 -0.001 0.000 0.191 232 D C 2.160 178.482 176.300 0.036 0.000 0.997 232 D CA 0.936 54.951 54.000 0.024 0.000 0.834 232 D CB -0.541 40.267 40.800 0.014 0.000 0.956 232 D HN 0.171 nan 8.370 nan 0.000 0.448 233 V N 0.963 120.883 119.914 0.009 0.000 2.343 233 V HA -0.234 3.886 4.120 -0.001 0.000 0.247 233 V C 2.225 178.375 176.094 0.093 0.000 1.051 233 V CA 1.708 64.012 62.300 0.007 0.000 1.036 233 V CB -0.547 31.257 31.823 -0.032 0.000 0.654 233 V HN 0.232 nan 8.190 nan 0.000 0.451 234 N N 0.584 119.321 118.700 0.062 0.000 2.025 234 N HA -0.152 4.587 4.740 -0.001 0.000 0.194 234 N C 1.882 177.437 175.510 0.075 0.000 1.044 234 N CA 1.466 54.553 53.050 0.062 0.000 0.851 234 N CB -0.455 38.054 38.487 0.036 0.000 1.036 234 N HN 0.449 nan 8.380 nan 0.000 0.422 235 R N -0.203 120.338 120.500 0.068 0.000 2.159 235 R HA -0.153 4.187 4.340 -0.001 0.000 0.237 235 R C 2.007 178.358 176.300 0.086 0.000 1.131 235 R CA 0.752 56.889 56.100 0.060 0.000 0.982 235 R CB -0.591 29.735 30.300 0.043 0.000 0.868 235 R HN 0.445 nan 8.270 nan 0.000 0.453 236 Y N 1.710 121.999 120.300 -0.019 0.000 2.133 236 Y HA -0.115 4.435 4.550 -0.000 0.000 0.287 236 Y C 2.267 178.157 175.900 -0.018 0.000 1.134 236 Y CA 1.329 59.409 58.100 -0.032 0.000 1.133 236 Y CB -0.046 38.379 38.460 -0.059 0.000 0.987 236 Y HN -0.196 nan 8.280 nan 0.000 0.502 237 R N -0.091 120.505 120.500 0.161 0.000 2.237 237 R HA -0.092 4.248 4.340 -0.001 0.000 0.219 237 R C 2.349 178.648 176.300 -0.001 0.000 1.080 237 R CA 1.112 57.254 56.100 0.069 0.000 0.995 237 R CB -0.327 30.050 30.300 0.129 0.000 0.875 237 R HN 0.467 nan 8.270 nan 0.000 0.462 238 S N -1.146 114.556 115.700 0.004 0.000 2.558 238 S HA 0.056 4.526 4.470 -0.001 0.000 0.217 238 S C 1.338 175.930 174.600 -0.013 0.000 0.975 238 S CA 0.736 58.937 58.200 0.000 0.000 0.912 238 S CB 0.594 63.801 63.200 0.012 0.000 0.776 238 S HN 0.467 nan 8.310 nan 0.000 0.526 239 G N 1.061 109.832 108.800 -0.048 0.000 2.176 239 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.253 239 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.253 239 G C 0.507 175.407 174.900 -0.000 0.000 0.979 239 G CA 0.383 45.470 45.100 -0.022 0.000 0.641 239 G HN 0.607 nan 8.290 nan 0.000 0.530 240 E N -0.607 119.590 120.200 -0.004 0.000 2.358 240 E HA 0.294 4.644 4.350 -0.001 0.000 0.195 240 E C 0.836 177.442 176.600 0.010 0.000 1.010 240 E CA 0.526 56.931 56.400 0.008 0.000 0.856 240 E CB 0.591 30.297 29.700 0.011 0.000 0.795 240 E HN 0.614 nan 8.360 nan 0.000 0.504 241 I N 1.003 121.576 120.570 0.004 0.000 2.582 241 I HA 0.070 4.240 4.170 -0.001 0.000 0.292 241 I C 0.127 176.243 176.117 -0.001 0.000 1.066 241 I CA -0.521 60.792 61.300 0.022 0.000 1.053 241 I CB 2.266 40.308 38.000 0.071 0.000 1.241 241 I HN -0.182 nan 8.210 nan 0.000 0.421 242 D N 5.630 126.022 120.400 -0.013 0.000 2.213 242 D HA 0.088 4.728 4.640 -0.001 0.000 0.205 242 D C 0.110 176.387 176.300 -0.038 0.000 0.961 242 D CA 1.413 55.365 54.000 -0.081 0.000 0.853 242 D CB 0.296 41.054 40.800 -0.070 0.000 0.967 242 D HN 0.386 nan 8.370 nan 0.000 0.496 243 M N 0.450 120.036 119.600 -0.024 0.000 2.224 243 M HA 0.283 4.763 4.480 -0.001 0.000 0.281 243 M C -0.230 176.026 176.300 -0.074 0.000 1.025 243 M CA -0.737 54.506 55.300 -0.095 0.000 0.954 243 M CB 2.019 34.475 32.600 -0.239 0.000 1.639 243 M HN -0.292 nan 8.290 nan 0.000 0.461 244 T N -1.067 113.413 114.554 -0.124 0.000 2.698 244 T HA 0.292 4.641 4.350 -0.001 0.000 0.295 244 T C -0.098 174.589 174.700 -0.022 0.000 1.007 244 T CA -0.091 61.960 62.100 -0.081 0.000 0.980 244 T CB 0.918 69.675 68.868 -0.185 0.000 1.036 244 T HN 0.527 nan 8.240 nan 0.000 0.526 245 Y N 1.880 122.112 120.300 -0.113 0.000 2.330 245 Y HA 0.240 4.789 4.550 -0.001 0.000 0.341 245 Y C 1.100 176.939 175.900 -0.102 0.000 1.278 245 Y CA -1.180 56.859 58.100 -0.100 0.000 1.453 245 Y CB 0.399 38.804 38.460 -0.091 0.000 1.342 245 Y HN 0.778 nan 8.280 nan 0.000 0.590 246 N N 2.179 120.414 118.700 -0.774 0.000 2.994 246 N HA 0.105 4.845 4.740 -0.001 0.000 0.306 246 N C -1.603 173.689 175.510 -0.364 0.000 1.348 246 N CA -0.174 52.578 53.050 -0.495 0.000 1.109 246 N CB -0.729 37.493 38.487 -0.443 0.000 1.415 246 N HN 0.321 nan 8.380 nan 0.000 0.529 247 N N 0.787 119.358 118.700 -0.214 0.000 2.442 247 N HA 0.307 5.046 4.740 -0.001 0.000 0.274 247 N C -0.733 174.740 175.510 -0.062 0.000 1.002 247 N CA -0.296 52.726 53.050 -0.047 0.000 0.910 247 N CB 1.273 39.799 38.487 0.065 0.000 1.244 247 N HN 0.167 nan 8.380 nan 0.000 0.492 248 M N 2.754 122.297 119.600 -0.096 0.000 2.318 248 M HA 0.444 4.924 4.480 -0.001 0.000 0.347 248 M C -2.175 174.070 176.300 -0.091 0.000 1.175 248 M CA -2.049 53.202 55.300 -0.082 0.000 1.075 248 M CB 1.312 33.851 32.600 -0.101 0.000 1.614 248 M HN 0.199 nan 8.290 nan 0.000 0.456 249 P HA 0.232 nan 4.420 nan 0.000 0.275 249 P C 0.562 177.844 177.300 -0.030 0.000 1.227 249 P CA -0.151 62.924 63.100 -0.042 0.000 0.781 249 P CB 1.045 32.736 31.700 -0.015 0.000 0.906 250 I N 1.401 121.936 120.570 -0.059 0.000 2.315 250 I HA -0.264 3.905 4.170 -0.001 0.000 0.248 250 I C 2.212 178.334 176.117 0.009 0.000 1.117 250 I CA 1.577 62.845 61.300 -0.053 0.000 1.404 250 I CB -0.397 37.554 38.000 -0.081 0.000 1.071 250 I HN 0.372 nan 8.210 nan 0.000 0.419 251 E N 0.839 121.040 120.200 0.002 0.000 2.026 251 E HA -0.221 4.129 4.350 -0.001 0.000 0.206 251 E C 1.699 178.313 176.600 0.024 0.000 1.028 251 E CA 1.561 57.966 56.400 0.008 0.000 0.845 251 E CB -0.284 29.415 29.700 -0.001 0.000 0.772 251 E HN 0.423 nan 8.360 nan 0.000 0.462 252 L N 0.122 121.364 121.223 0.031 0.000 2.653 252 L HA 0.184 4.524 4.340 -0.001 0.000 0.231 252 L C 1.435 178.324 176.870 0.031 0.000 1.153 252 L CA -0.436 54.415 54.840 0.018 0.000 0.933 252 L CB -0.075 41.987 42.059 0.005 0.000 1.175 252 L HN 0.073 nan 8.230 nan 0.000 0.473 253 F N 2.034 121.945 119.950 -0.065 0.000 2.039 253 F HA -0.203 4.324 4.527 -0.000 0.000 0.294 253 F C 2.693 178.454 175.800 -0.065 0.000 1.130 253 F CA 1.653 59.607 58.000 -0.075 0.000 1.189 253 F CB -0.050 38.898 39.000 -0.087 0.000 0.983 253 F HN 0.169 nan 8.300 nan 0.000 0.471 254 Q N 0.987 120.729 119.800 -0.097 0.000 2.170 254 Q HA -0.237 4.103 4.340 -0.001 0.000 0.203 254 Q C 2.031 177.899 176.000 -0.220 0.000 0.976 254 Q CA 1.681 57.350 55.803 -0.222 0.000 0.858 254 Q CB -0.957 27.758 28.738 -0.038 0.000 0.907 254 Q HN 0.486 nan 8.270 nan 0.000 0.433 255 K N 1.221 121.537 120.400 -0.141 0.000 1.977 255 K HA -0.138 4.182 4.320 -0.001 0.000 0.218 255 K C 2.320 178.827 176.600 -0.155 0.000 1.051 255 K CA 1.488 57.708 56.287 -0.112 0.000 0.953 255 K CB -0.317 32.144 32.500 -0.066 0.000 0.727 255 K HN 0.164 nan 8.250 nan 0.000 0.445 256 L N 0.933 122.047 121.223 -0.181 0.000 2.051 256 L HA -0.279 4.061 4.340 -0.001 0.000 0.214 256 L C 2.586 179.308 176.870 -0.246 0.000 1.076 256 L CA 1.764 56.492 54.840 -0.188 0.000 0.758 256 L CB -0.516 41.429 42.059 -0.188 0.000 0.890 256 L HN 0.258 nan 8.230 nan 0.000 0.433 257 K N -0.146 120.013 120.400 -0.401 0.000 2.127 257 K HA -0.219 4.101 4.320 -0.001 0.000 0.208 257 K C 2.162 178.639 176.600 -0.205 0.000 1.047 257 K CA 1.392 57.456 56.287 -0.371 0.000 0.927 257 K CB 0.129 32.320 32.500 -0.515 0.000 0.716 257 K HN 0.133 nan 8.250 nan 0.000 0.450 258 K N 0.434 120.736 120.400 -0.164 0.000 2.067 258 K HA -0.068 4.252 4.320 -0.001 0.000 0.203 258 K C 1.991 178.544 176.600 -0.079 0.000 1.048 258 K CA 1.518 57.743 56.287 -0.103 0.000 0.954 258 K CB -0.143 32.307 32.500 -0.084 0.000 0.737 258 K HN 0.355 nan 8.250 nan 0.000 0.444 259 E N 0.898 121.053 120.200 -0.076 0.000 2.072 259 E HA -0.082 4.268 4.350 -0.001 0.000 0.191 259 E C 1.196 177.770 176.600 -0.044 0.000 0.985 259 E CA 1.005 57.375 56.400 -0.050 0.000 0.801 259 E CB -0.050 29.626 29.700 -0.040 0.000 0.750 259 E HN 0.398 nan 8.360 nan 0.000 0.452 260 I N -3.121 117.414 120.570 -0.058 0.000 2.944 260 I HA 0.260 4.429 4.170 -0.001 0.000 0.334 260 I C -2.245 173.832 176.117 -0.067 0.000 1.420 260 I CA -1.739 59.534 61.300 -0.045 0.000 0.856 260 I CB 0.934 38.927 38.000 -0.012 0.000 2.091 260 I HN -0.235 nan 8.210 nan 0.000 0.571 261 P HA -0.242 nan 4.420 nan 0.000 0.219 261 P C 0.652 177.914 177.300 -0.063 0.000 1.153 261 P CA 1.801 64.852 63.100 -0.082 0.000 0.865 261 P CB -0.150 31.511 31.700 -0.066 0.000 0.788 262 N N -0.509 118.163 118.700 -0.048 0.000 2.398 262 N HA -0.027 4.713 4.740 -0.001 0.000 0.188 262 N C 1.245 176.724 175.510 -0.051 0.000 1.122 262 N CA 0.376 53.402 53.050 -0.040 0.000 0.866 262 N CB 0.013 38.482 38.487 -0.029 0.000 0.970 262 N HN 0.392 nan 8.380 nan 0.000 0.462 263 E N 0.444 120.608 120.200 -0.060 0.000 2.460 263 E HA 0.115 4.465 4.350 -0.001 0.000 0.200 263 E C -0.203 176.333 176.600 -0.106 0.000 1.011 263 E CA -0.051 56.308 56.400 -0.069 0.000 0.912 263 E CB 0.799 30.495 29.700 -0.006 0.000 0.953 263 E HN -0.013 nan 8.360 nan 0.000 0.494 264 V N 3.847 123.704 119.914 -0.095 0.000 2.322 264 V HA 0.134 4.253 4.120 -0.001 0.000 0.258 264 V C -0.093 175.978 176.094 -0.038 0.000 1.074 264 V CA -0.206 62.040 62.300 -0.090 0.000 0.909 264 V CB 0.087 31.834 31.823 -0.127 0.000 1.090 264 V HN 0.115 nan 8.190 nan 0.000 0.486 265 R N 4.008 124.489 120.500 -0.032 0.000 2.229 265 R HA 0.564 4.904 4.340 -0.001 0.000 0.328 265 R C -0.971 175.341 176.300 0.020 0.000 1.009 265 R CA -0.466 55.643 56.100 0.014 0.000 0.864 265 R CB 1.695 32.045 30.300 0.084 0.000 1.085 265 R HN 0.371 nan 8.270 nan 0.000 0.453 266 V N 4.195 124.122 119.914 0.021 0.000 2.380 266 V HA 0.311 4.430 4.120 -0.001 0.000 0.286 266 V C -0.428 175.662 176.094 -0.007 0.000 1.015 266 V CA -0.671 61.640 62.300 0.018 0.000 0.834 266 V CB 1.670 33.526 31.823 0.055 0.000 1.009 266 V HN 0.677 nan 8.190 nan 0.000 0.428 267 D N 4.692 125.077 120.400 -0.025 0.000 2.552 267 D HA 0.465 5.105 4.640 -0.001 0.000 0.239 267 D C -2.900 173.393 176.300 -0.011 0.000 1.139 267 D CA -1.527 52.450 54.000 -0.038 0.000 0.914 267 D CB 2.856 43.614 40.800 -0.071 0.000 1.461 267 D HN 0.180 nan 8.370 nan 0.000 0.462 268 P HA 0.034 nan 4.420 nan 0.000 0.265 268 P C -0.944 176.461 177.300 0.174 0.000 1.193 268 P CA 0.230 63.333 63.100 0.004 0.000 0.765 268 P CB 0.166 31.805 31.700 -0.102 0.000 0.823 269 Y N 2.877 123.252 120.300 0.125 0.000 2.406 269 Y HA 0.355 4.905 4.550 -0.000 0.000 0.340 269 Y C -0.518 175.525 175.900 0.238 0.000 0.975 269 Y CA -1.514 56.667 58.100 0.136 0.000 1.056 269 Y CB 1.454 39.981 38.460 0.112 0.000 1.210 269 Y HN 0.177 nan 8.280 nan 0.000 0.448 270 L N 6.148 127.477 121.223 0.178 0.000 2.423 270 L HA 0.306 4.646 4.340 -0.001 0.000 0.249 270 L C -0.979 175.806 176.870 -0.141 0.000 1.276 270 L CA 0.200 55.037 54.840 -0.005 0.000 1.199 270 L CB -0.669 41.382 42.059 -0.013 0.000 1.407 270 L HN 0.558 nan 8.230 nan 0.000 0.410 271 c N -0.401 118.103 118.600 -0.159 0.000 2.888 271 c HA 0.647 5.217 4.570 -0.001 0.000 0.308 271 c C 0.210 174.465 174.090 0.275 0.000 1.213 271 c CA -0.749 55.470 56.329 -0.183 0.000 1.461 271 c CB 2.172 44.050 42.510 -1.053 0.000 1.934 271 c HN 0.458 nan 8.230 nan 0.000 0.474 272 T N 1.233 116.047 114.554 0.432 0.000 2.841 272 T HA 0.476 4.825 4.350 -0.001 0.000 0.283 272 T C -1.351 173.673 174.700 0.541 0.000 1.000 272 T CA -0.233 62.151 62.100 0.473 0.000 0.977 272 T CB 1.027 70.116 68.868 0.369 0.000 0.979 272 T HN 0.557 nan 8.240 nan 0.000 0.446 273 Y N 4.268 124.570 120.300 0.002 0.000 2.330 273 Y HA 0.589 5.138 4.550 -0.001 0.000 0.336 273 Y C -0.841 174.935 175.900 -0.207 0.000 1.036 273 Y CA -0.777 57.117 58.100 -0.342 0.000 1.125 273 Y CB 0.593 38.228 38.460 -1.375 0.000 1.194 273 Y HN 0.728 nan 8.280 nan 0.000 0.469 274 Y N 2.251 122.360 120.300 -0.319 0.000 2.689 274 Y HA 0.549 5.099 4.550 0.001 0.000 0.333 274 Y C -2.416 173.225 175.900 -0.431 0.000 1.208 274 Y CA -2.223 55.748 58.100 -0.215 0.000 1.055 274 Y CB 0.625 39.048 38.460 -0.061 0.000 1.304 274 Y HN 0.411 nan 8.280 nan 0.000 0.455 275 Y N 1.438 121.808 120.300 0.116 0.000 2.404 275 Y HA 0.310 4.860 4.550 -0.001 0.000 0.344 275 Y C 0.346 176.324 175.900 0.131 0.000 0.970 275 Y CA -0.653 57.491 58.100 0.073 0.000 1.180 275 Y CB 1.176 39.775 38.460 0.231 0.000 1.138 275 Y HN 0.668 nan 8.280 nan 0.000 0.510 276 E N 4.215 124.468 120.200 0.089 0.000 2.290 276 E HA 0.290 4.639 4.350 -0.001 0.000 0.277 276 E C -0.885 175.800 176.600 0.141 0.000 1.035 276 E CA -0.165 56.324 56.400 0.149 0.000 0.873 276 E CB 0.545 30.251 29.700 0.010 0.000 1.029 276 E HN 0.588 nan 8.360 nan 0.000 0.419 277 I N 3.875 124.461 120.570 0.027 0.000 2.437 277 I HA 0.129 4.298 4.170 -0.001 0.000 0.298 277 I C 0.257 176.270 176.117 -0.172 0.000 0.984 277 I CA -0.896 60.298 61.300 -0.176 0.000 1.214 277 I CB 1.353 39.218 38.000 -0.225 0.000 1.365 277 I HN 0.469 nan 8.210 nan 0.000 0.469 278 N N 4.295 122.716 118.700 -0.466 0.000 2.415 278 N HA 0.078 4.818 4.740 -0.001 0.000 0.250 278 N C 0.334 175.736 175.510 -0.180 0.000 1.127 278 N CA 0.144 52.926 53.050 -0.447 0.000 0.945 278 N CB 0.203 38.093 38.487 -0.995 0.000 1.196 278 N HN 0.437 nan 8.380 nan 0.000 0.499 279 N N 2.006 120.687 118.700 -0.031 0.000 2.520 279 N HA -0.057 4.683 4.740 -0.001 0.000 0.185 279 N C 0.825 176.343 175.510 0.014 0.000 1.068 279 N CA 0.818 53.883 53.050 0.025 0.000 0.911 279 N CB 0.198 38.736 38.487 0.085 0.000 0.961 279 N HN 0.652 nan 8.380 nan 0.000 0.446 280 Q N -0.558 119.229 119.800 -0.022 0.000 2.424 280 Q HA 0.116 4.456 4.340 -0.001 0.000 0.204 280 Q C 0.079 176.044 176.000 -0.058 0.000 0.933 280 Q CA 0.466 56.241 55.803 -0.047 0.000 0.929 280 Q CB 0.503 29.192 28.738 -0.082 0.000 1.037 280 Q HN 0.154 nan 8.270 nan 0.000 0.511 281 K N 1.067 121.441 120.400 -0.043 0.000 2.213 281 K HA 0.438 4.758 4.320 -0.001 0.000 0.270 281 K C -0.896 175.711 176.600 0.012 0.000 1.002 281 K CA -0.358 55.921 56.287 -0.014 0.000 0.868 281 K CB 1.306 33.809 32.500 0.005 0.000 1.093 281 K HN 0.007 nan 8.250 nan 0.000 0.454 282 A N 4.594 127.381 122.820 -0.055 0.000 2.498 282 A HA 0.157 4.477 4.320 -0.001 0.000 0.239 282 A C -1.642 175.787 177.584 -0.257 0.000 1.068 282 A CA -0.760 51.201 52.037 -0.126 0.000 0.766 282 A CB -0.089 18.863 19.000 -0.081 0.000 1.003 282 A HN 0.604 nan 8.150 nan 0.000 0.497 283 P HA 0.153 nan 4.420 nan 0.000 0.258 283 P C 0.093 177.052 177.300 -0.568 0.000 1.416 283 P CA 0.226 63.085 63.100 -0.403 0.000 0.927 283 P CB -0.068 31.477 31.700 -0.259 0.000 1.444 284 F N 1.483 121.348 119.950 -0.142 0.000 2.748 284 F HA -0.007 4.519 4.527 -0.001 0.000 0.299 284 F C 1.898 177.628 175.800 -0.117 0.000 1.154 284 F CA 0.388 58.285 58.000 -0.173 0.000 1.446 284 F CB -1.118 37.739 39.000 -0.239 0.000 1.112 284 F HN 0.036 nan 8.300 nan 0.000 0.584 285 N N -0.434 118.272 118.700 0.010 0.000 2.571 285 N HA -0.124 4.615 4.740 -0.001 0.000 0.189 285 N C -0.132 175.371 175.510 -0.012 0.000 1.154 285 N CA 0.435 53.486 53.050 0.002 0.000 0.907 285 N CB -0.543 37.933 38.487 -0.018 0.000 0.977 285 N HN 0.147 nan 8.380 nan 0.000 0.449 286 D N 0.467 120.849 120.400 -0.030 0.000 2.280 286 D HA 0.048 4.688 4.640 -0.001 0.000 0.243 286 D C 0.954 177.250 176.300 -0.008 0.000 1.129 286 D CA -0.475 53.513 54.000 -0.020 0.000 0.848 286 D CB 1.996 42.782 40.800 -0.024 0.000 1.107 286 D HN -0.176 nan 8.370 nan 0.000 0.471 287 V N 5.695 125.611 119.914 0.004 0.000 2.469 287 V HA -0.250 3.870 4.120 -0.001 0.000 0.251 287 V C 2.165 178.258 176.094 -0.002 0.000 1.064 287 V CA 1.889 64.194 62.300 0.008 0.000 1.066 287 V CB -0.176 31.659 31.823 0.021 0.000 0.667 287 V HN 0.535 nan 8.190 nan 0.000 0.461 288 R N -0.917 119.584 120.500 0.002 0.000 2.066 288 R HA -0.086 4.254 4.340 -0.001 0.000 0.232 288 R C 2.159 178.449 176.300 -0.016 0.000 1.131 288 R CA 1.573 57.675 56.100 0.005 0.000 0.955 288 R CB -0.592 29.721 30.300 0.021 0.000 0.851 288 R HN 0.475 nan 8.270 nan 0.000 0.432 289 V N 1.424 121.319 119.914 -0.030 0.000 2.295 289 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 289 V C 2.355 178.399 176.094 -0.085 0.000 1.049 289 V CA 1.794 64.042 62.300 -0.086 0.000 1.024 289 V CB -0.561 31.166 31.823 -0.160 0.000 0.648 289 V HN 0.310 nan 8.190 nan 0.000 0.447 290 R N -0.017 120.455 120.500 -0.047 0.000 2.083 290 R HA -0.153 4.187 4.340 -0.001 0.000 0.237 290 R C 2.386 178.633 176.300 -0.088 0.000 1.137 290 R CA 2.015 58.081 56.100 -0.055 0.000 0.951 290 R CB -0.958 29.325 30.300 -0.029 0.000 0.851 290 R HN 0.530 nan 8.270 nan 0.000 0.434 291 T N 1.111 115.617 114.554 -0.080 0.000 2.746 291 T HA -0.119 4.231 4.350 -0.001 0.000 0.267 291 T C 2.022 176.661 174.700 -0.102 0.000 1.039 291 T CA 1.375 63.408 62.100 -0.111 0.000 1.142 291 T CB -0.260 68.567 68.868 -0.069 0.000 0.866 291 T HN 0.385 nan 8.240 nan 0.000 0.444 292 A N 1.367 124.146 122.820 -0.067 0.000 1.908 292 A HA -0.011 4.309 4.320 -0.001 0.000 0.218 292 A C 2.315 179.858 177.584 -0.069 0.000 1.181 292 A CA 1.240 53.248 52.037 -0.049 0.000 0.627 292 A CB -0.877 18.095 19.000 -0.046 0.000 0.818 292 A HN 0.481 nan 8.150 nan 0.000 0.445 293 L N -0.788 120.346 121.223 -0.148 0.000 2.046 293 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 293 L C 2.630 179.597 176.870 0.162 0.000 1.077 293 L CA 1.895 56.629 54.840 -0.177 0.000 0.747 293 L CB -0.480 41.333 42.059 -0.409 0.000 0.896 293 L HN 0.448 nan 8.230 nan 0.000 0.432 294 K N 0.708 121.114 120.400 0.009 0.000 2.032 294 K HA -0.196 4.124 4.320 -0.001 0.000 0.209 294 K C 2.115 178.617 176.600 -0.163 0.000 1.048 294 K CA 1.511 57.745 56.287 -0.087 0.000 0.927 294 K CB -0.104 32.201 32.500 -0.324 0.000 0.712 294 K HN 0.239 nan 8.250 nan 0.000 0.441 295 L N -0.159 120.955 121.223 -0.181 0.000 2.109 295 L HA -0.068 4.272 4.340 -0.001 0.000 0.207 295 L C 2.432 179.375 176.870 0.121 0.000 1.086 295 L CA 1.041 55.828 54.840 -0.089 0.000 0.760 295 L CB -0.371 41.688 42.059 -0.001 0.000 0.910 295 L HN 0.230 nan 8.230 nan 0.000 0.437 296 A N -0.321 122.612 122.820 0.188 0.000 2.208 296 A HA 0.101 4.421 4.320 -0.001 0.000 0.209 296 A C 1.022 178.781 177.584 0.293 0.000 1.161 296 A CA -0.106 52.082 52.037 0.252 0.000 0.782 296 A CB -0.238 18.916 19.000 0.257 0.000 0.816 296 A HN 0.263 nan 8.150 nan 0.000 0.477 297 L N 0.719 122.120 121.223 0.296 0.000 2.367 297 L HA 0.223 4.562 4.340 -0.001 0.000 0.275 297 L C -0.549 176.380 176.870 0.099 0.000 1.129 297 L CA -0.347 54.544 54.840 0.084 0.000 0.839 297 L CB 0.679 42.771 42.059 0.056 0.000 1.133 297 L HN 0.130 nan 8.230 nan 0.000 0.453 298 D N 4.309 124.733 120.400 0.040 0.000 2.396 298 D HA 0.179 4.819 4.640 -0.001 0.000 0.225 298 D C 0.912 177.254 176.300 0.071 0.000 1.121 298 D CA -0.227 53.819 54.000 0.076 0.000 0.853 298 D CB 0.986 41.814 40.800 0.048 0.000 1.043 298 D HN 0.541 nan 8.370 nan 0.000 0.500 299 R N 2.227 122.806 120.500 0.131 0.000 2.115 299 R HA -0.086 4.254 4.340 -0.001 0.000 0.230 299 R C 1.370 177.721 176.300 0.085 0.000 1.111 299 R CA 0.846 57.028 56.100 0.137 0.000 0.976 299 R CB 0.098 30.547 30.300 0.248 0.000 0.870 299 R HN 0.391 nan 8.270 nan 0.000 0.445 300 D N 1.038 121.478 120.400 0.066 0.000 2.104 300 D HA -0.149 4.490 4.640 -0.001 0.000 0.194 300 D C 1.684 177.989 176.300 0.009 0.000 0.994 300 D CA 1.288 55.307 54.000 0.032 0.000 0.830 300 D CB 0.001 40.812 40.800 0.019 0.000 0.959 300 D HN 0.142 nan 8.370 nan 0.000 0.452 301 I N -0.129 120.445 120.570 0.007 0.000 2.179 301 I HA -0.244 3.926 4.170 -0.001 0.000 0.242 301 I C 2.409 178.509 176.117 -0.030 0.000 1.088 301 I CA 0.728 62.021 61.300 -0.012 0.000 1.357 301 I CB -0.114 37.878 38.000 -0.013 0.000 1.051 301 I HN 0.057 nan 8.210 nan 0.000 0.409 302 I N -0.389 120.168 120.570 -0.022 0.000 2.202 302 I HA -0.234 3.935 4.170 -0.001 0.000 0.242 302 I C 2.322 178.388 176.117 -0.086 0.000 1.091 302 I CA 1.185 62.457 61.300 -0.047 0.000 1.368 302 I CB -0.235 37.753 38.000 -0.020 0.000 1.058 302 I HN -0.023 nan 8.210 nan 0.000 0.410 303 V N 0.818 120.691 119.914 -0.068 0.000 2.302 303 V HA -0.161 3.959 4.120 -0.001 0.000 0.243 303 V C 1.868 177.882 176.094 -0.133 0.000 1.036 303 V CA 1.788 64.000 62.300 -0.146 0.000 1.020 303 V CB -0.787 30.988 31.823 -0.079 0.000 0.657 303 V HN 0.433 nan 8.190 nan 0.000 0.453 304 N N 0.205 118.863 118.700 -0.069 0.000 2.416 304 N HA -0.014 4.725 4.740 -0.001 0.000 0.177 304 N C 1.548 177.027 175.510 -0.051 0.000 1.036 304 N CA 0.725 53.742 53.050 -0.055 0.000 0.901 304 N CB 0.119 38.592 38.487 -0.024 0.000 0.976 304 N HN 0.548 nan 8.380 nan 0.000 0.444 305 K N 0.263 120.633 120.400 -0.050 0.000 2.387 305 K HA 0.134 4.454 4.320 -0.001 0.000 0.197 305 K C 1.894 178.462 176.600 -0.055 0.000 1.127 305 K CA 0.318 56.579 56.287 -0.043 0.000 0.950 305 K CB 0.338 32.821 32.500 -0.029 0.000 1.017 305 K HN 0.015 nan 8.250 nan 0.000 0.519 306 V N 0.597 120.468 119.914 -0.073 0.000 2.795 306 V HA 0.076 4.196 4.120 -0.001 0.000 0.243 306 V C 2.024 178.050 176.094 -0.112 0.000 1.069 306 V CA 1.219 63.471 62.300 -0.080 0.000 1.089 306 V CB 0.240 32.019 31.823 -0.073 0.000 0.756 306 V HN 0.117 nan 8.190 nan 0.000 0.471 307 K N 0.569 120.870 120.400 -0.164 0.000 2.141 307 K HA 0.085 4.405 4.320 -0.001 0.000 0.202 307 K C 1.100 177.564 176.600 -0.226 0.000 1.045 307 K CA 0.825 56.970 56.287 -0.236 0.000 0.971 307 K CB -0.142 32.138 32.500 -0.368 0.000 0.795 307 K HN 0.599 nan 8.250 nan 0.000 0.459 308 N N 1.197 119.777 118.700 -0.199 0.000 2.699 308 N HA -0.210 4.530 4.740 -0.001 0.000 0.256 308 N C -0.723 174.679 175.510 -0.181 0.000 0.993 308 N CA 0.266 53.230 53.050 -0.143 0.000 0.759 308 N CB -0.362 38.089 38.487 -0.060 0.000 0.906 308 N HN 0.449 nan 8.380 nan 0.000 0.541 309 Q N -0.616 118.987 119.800 -0.328 0.000 2.135 309 Q HA 0.209 4.549 4.340 -0.001 0.000 0.222 309 Q C 1.222 177.054 176.000 -0.281 0.000 0.808 309 Q CA 0.417 55.926 55.803 -0.490 0.000 1.049 309 Q CB 0.928 29.155 28.738 -0.851 0.000 1.168 309 Q HN 0.604 nan 8.270 nan 0.000 0.483 310 G N 1.039 109.736 108.800 -0.172 0.000 2.175 310 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.244 310 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.244 310 G C -0.131 174.701 174.900 -0.114 0.000 0.982 310 G CA -0.149 44.888 45.100 -0.105 0.000 0.641 310 G HN 0.337 nan 8.290 nan 0.000 0.527 311 D N 0.187 120.455 120.400 -0.220 0.000 2.368 311 D HA 0.387 5.027 4.640 -0.001 0.000 0.240 311 D C 0.911 177.188 176.300 -0.039 0.000 1.169 311 D CA 0.312 54.192 54.000 -0.201 0.000 0.906 311 D CB 1.086 41.467 40.800 -0.700 0.000 1.187 311 D HN 0.269 nan 8.370 nan 0.000 0.435 312 L N 1.927 123.231 121.223 0.135 0.000 2.322 312 L HA 0.314 4.654 4.340 -0.001 0.000 0.279 312 L C -2.274 174.699 176.870 0.173 0.000 1.036 312 L CA -1.954 53.005 54.840 0.200 0.000 0.807 312 L CB 1.561 43.834 42.059 0.356 0.000 1.226 312 L HN 0.037 nan 8.230 nan 0.000 0.433 313 P HA 0.112 nan 4.420 nan 0.000 0.267 313 P C -1.103 176.182 177.300 -0.024 0.000 1.205 313 P CA -0.051 63.149 63.100 0.166 0.000 0.765 313 P CB 0.882 32.784 31.700 0.337 0.000 0.828 314 A N 3.360 126.012 122.820 -0.279 0.000 2.325 314 A HA 0.560 4.880 4.320 -0.001 0.000 0.333 314 A C -0.509 176.849 177.584 -0.375 0.000 1.155 314 A CA -0.390 51.177 52.037 -0.784 0.000 0.814 314 A CB 0.398 18.657 19.000 -1.235 0.000 1.206 314 A HN 0.701 nan 8.150 nan 0.000 0.482 315 Y N 0.191 120.249 120.300 -0.402 0.000 2.626 315 Y HA 0.501 5.050 4.550 -0.002 0.000 0.248 315 Y C 0.250 176.102 175.900 -0.079 0.000 1.147 315 Y CA -0.215 57.638 58.100 -0.412 0.000 1.219 315 Y CB -0.414 37.337 38.460 -1.183 0.000 1.279 315 Y HN 0.706 nan 8.280 nan 0.000 0.541 316 S N -1.899 113.706 115.700 -0.158 0.000 2.656 316 S HA 0.322 4.791 4.470 -0.001 0.000 0.273 316 S C -0.396 174.215 174.600 0.017 0.000 1.168 316 S CA -0.560 57.628 58.200 -0.020 0.000 0.817 316 S CB 1.237 64.366 63.200 -0.119 0.000 1.146 316 S HN 0.104 nan 8.310 nan 0.000 0.475 317 Y N 2.054 122.255 120.300 -0.166 0.000 2.177 317 Y HA 0.290 4.839 4.550 -0.002 0.000 0.291 317 Y C 1.180 176.861 175.900 -0.364 0.000 1.117 317 Y CA 1.289 59.258 58.100 -0.219 0.000 1.114 317 Y CB -0.834 37.485 38.460 -0.236 0.000 1.017 317 Y HN 0.732 nan 8.280 nan 0.000 0.505 318 T N 5.188 119.432 114.554 -0.517 0.000 2.853 318 T HA 0.152 4.501 4.350 -0.001 0.000 0.298 318 T C -2.610 171.555 174.700 -0.891 0.000 0.978 318 T CA -0.931 60.552 62.100 -1.028 0.000 1.152 318 T CB 0.782 69.296 68.868 -0.589 0.000 0.914 318 T HN 0.075 nan 8.240 nan 0.000 0.539 319 P HA 0.130 nan 4.420 nan 0.000 0.267 319 P C -1.729 174.907 177.300 -1.107 0.000 1.205 319 P CA -1.503 60.821 63.100 -1.293 0.000 0.765 319 P CB 0.271 31.141 31.700 -1.383 0.000 0.828 320 P HA -0.144 nan 4.420 nan 0.000 0.225 320 P C 0.568 177.673 177.300 -0.325 0.000 1.148 320 P CA 1.456 64.248 63.100 -0.514 0.000 0.779 320 P CB -0.395 31.116 31.700 -0.315 0.000 0.780 321 Y N -1.923 118.189 120.300 -0.313 0.000 2.495 321 Y HA 0.388 4.938 4.550 -0.000 0.000 0.293 321 Y C 0.367 176.166 175.900 -0.167 0.000 1.186 321 Y CA -0.919 57.068 58.100 -0.188 0.000 1.266 321 Y CB -1.619 36.752 38.460 -0.149 0.000 1.101 321 Y HN -0.322 nan 8.280 nan 0.000 0.517 322 T N 1.805 116.124 114.554 -0.392 0.000 2.930 322 T HA -0.067 4.283 4.350 -0.001 0.000 0.306 322 T C -0.245 174.378 174.700 -0.128 0.000 1.045 322 T CA -0.189 61.745 62.100 -0.275 0.000 1.134 322 T CB 0.364 69.008 68.868 -0.373 0.000 0.961 322 T HN 0.314 nan 8.240 nan 0.000 0.545 323 D N 0.966 121.326 120.400 -0.067 0.000 2.434 323 D HA 0.297 4.937 4.640 -0.001 0.000 0.252 323 D C 1.334 177.619 176.300 -0.026 0.000 1.185 323 D CA 1.375 55.366 54.000 -0.015 0.000 0.886 323 D CB -0.148 40.665 40.800 0.022 0.000 1.148 323 D HN 0.794 nan 8.370 nan 0.000 0.483 324 G N 2.326 111.132 108.800 0.010 0.000 2.175 324 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.244 324 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.244 324 G C 0.416 175.350 174.900 0.056 0.000 0.982 324 G CA 0.273 45.405 45.100 0.053 0.000 0.641 324 G HN 0.922 nan 8.290 nan 0.000 0.527 325 A N -0.098 122.705 122.820 -0.030 0.000 2.316 325 A HA 0.772 5.092 4.320 -0.001 0.000 0.284 325 A C 0.417 177.996 177.584 -0.008 0.000 1.115 325 A CA 0.315 52.329 52.037 -0.039 0.000 0.812 325 A CB 0.650 19.554 19.000 -0.160 0.000 1.064 325 A HN 0.389 nan 8.150 nan 0.000 0.489 326 K N 2.446 122.856 120.400 0.016 0.000 2.895 326 K HA 0.341 4.660 4.320 -0.001 0.000 0.191 326 K C -1.364 175.249 176.600 0.022 0.000 1.117 326 K CA 0.021 56.318 56.287 0.018 0.000 0.988 326 K CB 0.659 33.174 32.500 0.025 0.000 1.181 326 K HN 0.706 nan 8.250 nan 0.000 0.598 327 L N 1.732 122.968 121.223 0.022 0.000 2.350 327 L HA 0.448 4.787 4.340 -0.001 0.000 0.275 327 L C 0.197 177.089 176.870 0.036 0.000 1.099 327 L CA -1.213 53.658 54.840 0.050 0.000 0.808 327 L CB 1.299 43.414 42.059 0.093 0.000 1.149 327 L HN -0.008 nan 8.230 nan 0.000 0.442 328 V N 1.755 121.676 119.914 0.011 0.000 2.432 328 V HA 0.153 4.273 4.120 -0.001 0.000 0.275 328 V C 0.292 176.280 176.094 -0.177 0.000 1.043 328 V CA -0.634 61.629 62.300 -0.063 0.000 0.925 328 V CB 1.214 33.012 31.823 -0.041 0.000 0.985 328 V HN 0.707 nan 8.190 nan 0.000 0.466 329 E N 6.498 126.471 120.200 -0.378 0.000 2.344 329 E HA 0.225 4.575 4.350 -0.001 0.000 0.270 329 E C -2.151 174.180 176.600 -0.448 0.000 1.021 329 E CA -1.387 54.577 56.400 -0.727 0.000 0.887 329 E CB 0.963 30.257 29.700 -0.676 0.000 0.997 329 E HN 0.527 nan 8.360 nan 0.000 0.429 330 P HA 0.043 nan 4.420 nan 0.000 0.276 330 P C 0.256 177.274 177.300 -0.470 0.000 1.252 330 P CA -0.281 62.583 63.100 -0.393 0.000 0.802 330 P CB 0.855 32.321 31.700 -0.391 0.000 1.035 331 E N 0.879 120.888 120.200 -0.319 0.000 2.070 331 E HA -0.177 4.172 4.350 -0.001 0.000 0.197 331 E C 1.915 178.028 176.600 -0.812 0.000 1.004 331 E CA 1.693 57.880 56.400 -0.354 0.000 0.805 331 E CB -0.670 28.958 29.700 -0.121 0.000 0.744 331 E HN 0.708 nan 8.360 nan 0.000 0.451 332 W N -0.140 120.616 121.300 -0.907 0.000 2.363 332 W HA -0.156 4.504 4.660 -0.001 0.000 0.296 332 W C 1.859 178.008 176.519 -0.616 0.000 1.212 332 W CA 0.386 56.925 57.345 -1.343 0.000 1.260 332 W CB -1.260 27.730 29.460 -0.783 0.000 1.131 332 W HN -0.050 nan 8.180 nan 0.000 0.530 333 F N 2.798 122.054 119.950 -1.157 0.000 2.365 333 F HA -0.024 4.503 4.527 -0.000 0.000 0.300 333 F C 2.137 177.699 175.800 -0.396 0.000 1.090 333 F CA 1.577 59.062 58.000 -0.858 0.000 1.408 333 F CB -0.199 38.110 39.000 -1.151 0.000 1.060 333 F HN -0.229 nan 8.300 nan 0.000 0.534 334 K N -0.951 119.236 120.400 -0.355 0.000 2.365 334 K HA -0.067 4.253 4.320 -0.001 0.000 0.197 334 K C 0.420 177.031 176.600 0.018 0.000 1.042 334 K CA 0.088 56.265 56.287 -0.183 0.000 0.987 334 K CB -0.129 32.320 32.500 -0.085 0.000 0.779 334 K HN 0.067 nan 8.250 nan 0.000 0.484 335 W N 1.971 123.256 121.300 -0.025 0.000 1.902 335 W HA 0.070 4.730 4.660 -0.000 0.000 0.360 335 W C 1.030 177.538 176.519 -0.019 0.000 1.414 335 W CA -1.187 56.165 57.345 0.011 0.000 1.457 335 W CB -0.598 28.911 29.460 0.082 0.000 1.279 335 W HN -0.101 nan 8.180 nan 0.000 0.665 336 S N -0.219 115.638 115.700 0.261 0.000 2.669 336 S HA 0.109 4.578 4.470 -0.001 0.000 0.270 336 S C 0.759 175.468 174.600 0.183 0.000 1.225 336 S CA -0.564 57.719 58.200 0.139 0.000 0.991 336 S CB 1.324 64.576 63.200 0.085 0.000 0.987 336 S HN 0.369 nan 8.310 nan 0.000 0.552 337 Q N 0.959 120.832 119.800 0.122 0.000 2.050 337 Q HA -0.202 4.138 4.340 -0.001 0.000 0.202 337 Q C 2.324 178.408 176.000 0.140 0.000 0.980 337 Q CA 2.353 58.240 55.803 0.140 0.000 0.840 337 Q CB -0.819 27.977 28.738 0.097 0.000 0.898 337 Q HN 0.929 nan 8.270 nan 0.000 0.424 338 Q N -0.001 119.856 119.800 0.096 0.000 2.096 338 Q HA -0.248 4.092 4.340 -0.001 0.000 0.204 338 Q C 1.837 177.878 176.000 0.069 0.000 0.982 338 Q CA 2.333 58.179 55.803 0.071 0.000 0.850 338 Q CB -0.336 28.427 28.738 0.041 0.000 0.901 338 Q HN 0.231 nan 8.270 nan 0.000 0.422 339 K N 0.361 120.803 120.400 0.070 0.000 2.025 339 K HA -0.082 4.238 4.320 -0.001 0.000 0.207 339 K C 2.140 178.819 176.600 0.131 0.000 1.049 339 K CA 1.612 57.900 56.287 0.000 0.000 0.933 339 K CB -0.144 32.303 32.500 -0.087 0.000 0.714 339 K HN 0.274 nan 8.250 nan 0.000 0.438 340 R N 0.327 121.052 120.500 0.374 0.000 2.096 340 R HA -0.118 4.222 4.340 -0.001 0.000 0.240 340 R C 2.060 178.511 176.300 0.251 0.000 1.139 340 R CA 1.744 58.121 56.100 0.462 0.000 0.952 340 R CB -0.579 29.971 30.300 0.416 0.000 0.854 340 R HN 0.315 nan 8.270 nan 0.000 0.436 341 N N 0.756 119.561 118.700 0.176 0.000 2.084 341 N HA -0.162 4.578 4.740 -0.001 0.000 0.190 341 N C 1.564 177.129 175.510 0.093 0.000 1.030 341 N CA 1.321 54.447 53.050 0.127 0.000 0.849 341 N CB -0.245 38.304 38.487 0.104 0.000 1.012 341 N HN 0.368 nan 8.380 nan 0.000 0.423 342 E N 0.456 120.695 120.200 0.065 0.000 2.058 342 E HA -0.215 4.135 4.350 -0.001 0.000 0.194 342 E C 1.664 178.288 176.600 0.039 0.000 0.997 342 E CA 1.103 57.522 56.400 0.032 0.000 0.801 342 E CB -0.079 29.615 29.700 -0.011 0.000 0.746 342 E HN 0.346 nan 8.360 nan 0.000 0.450 343 E N 0.406 120.642 120.200 0.061 0.000 2.204 343 E HA -0.117 4.232 4.350 -0.001 0.000 0.194 343 E C 1.748 178.409 176.600 0.102 0.000 0.989 343 E CA 1.041 57.493 56.400 0.086 0.000 0.824 343 E CB -0.020 29.775 29.700 0.157 0.000 0.756 343 E HN 0.266 nan 8.360 nan 0.000 0.477 344 A N 0.706 123.590 122.820 0.107 0.000 1.897 344 A HA -0.131 4.189 4.320 -0.001 0.000 0.215 344 A C 1.916 179.534 177.584 0.056 0.000 1.181 344 A CA 1.339 53.422 52.037 0.077 0.000 0.620 344 A CB -0.247 18.804 19.000 0.086 0.000 0.821 344 A HN 0.127 nan 8.150 nan 0.000 0.443 345 K N -0.052 120.382 120.400 0.057 0.000 2.097 345 K HA -0.147 4.172 4.320 -0.001 0.000 0.206 345 K C 2.141 178.767 176.600 0.043 0.000 1.049 345 K CA 1.478 57.794 56.287 0.048 0.000 0.933 345 K CB -0.147 32.379 32.500 0.044 0.000 0.717 345 K HN 0.518 nan 8.250 nan 0.000 0.442 346 K N 1.546 121.970 120.400 0.040 0.000 2.097 346 K HA -0.091 4.229 4.320 -0.001 0.000 0.205 346 K C 2.000 178.624 176.600 0.040 0.000 1.050 346 K CA 0.834 57.142 56.287 0.034 0.000 0.938 346 K CB 0.025 32.541 32.500 0.026 0.000 0.718 346 K HN 0.048 nan 8.250 nan 0.000 0.442 347 L N 1.008 122.259 121.223 0.046 0.000 2.156 347 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 347 L C 2.416 179.317 176.870 0.051 0.000 1.095 347 L CA 0.601 55.467 54.840 0.043 0.000 0.770 347 L CB -0.235 41.849 42.059 0.040 0.000 0.914 347 L HN 0.217 nan 8.230 nan 0.000 0.439 348 L N -0.481 120.777 121.223 0.058 0.000 2.005 348 L HA -0.205 4.135 4.340 -0.001 0.000 0.207 348 L C 2.854 179.803 176.870 0.131 0.000 1.072 348 L CA 1.392 56.294 54.840 0.103 0.000 0.744 348 L CB -0.515 41.591 42.059 0.079 0.000 0.895 348 L HN 0.274 nan 8.230 nan 0.000 0.433 349 A N -0.365 122.504 122.820 0.080 0.000 1.908 349 A HA -0.303 4.016 4.320 -0.001 0.000 0.218 349 A C 2.176 179.773 177.584 0.021 0.000 1.181 349 A CA 2.065 54.131 52.037 0.049 0.000 0.627 349 A CB -0.647 18.372 19.000 0.031 0.000 0.818 349 A HN 0.553 nan 8.150 nan 0.000 0.445 350 E N -0.214 120.001 120.200 0.025 0.000 2.204 350 E HA -0.090 4.259 4.350 -0.001 0.000 0.195 350 E C 1.645 178.243 176.600 -0.003 0.000 0.990 350 E CA 0.902 57.306 56.400 0.008 0.000 0.821 350 E CB -0.194 29.516 29.700 0.016 0.000 0.750 350 E HN 0.546 nan 8.360 nan 0.000 0.477 351 A N -0.205 122.631 122.820 0.027 0.000 2.275 351 A HA 0.324 4.643 4.320 -0.001 0.000 0.212 351 A C 1.476 178.990 177.584 -0.117 0.000 1.201 351 A CA 0.730 52.781 52.037 0.023 0.000 0.843 351 A CB -0.062 19.014 19.000 0.127 0.000 0.873 351 A HN 0.434 nan 8.150 nan 0.000 0.492 352 G N -1.929 106.773 108.800 -0.163 0.000 2.144 352 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.218 352 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.218 352 G C -0.197 174.402 174.900 -0.503 0.000 0.988 352 G CA -0.010 44.878 45.100 -0.353 0.000 0.659 352 G HN 0.340 nan 8.290 nan 0.000 0.522 353 F N 1.227 121.153 119.950 -0.040 0.000 2.458 353 F HA 0.719 5.246 4.527 -0.001 0.000 0.336 353 F C 1.023 176.809 175.800 -0.023 0.000 1.114 353 F CA 0.248 58.227 58.000 -0.035 0.000 0.987 353 F CB 2.208 41.183 39.000 -0.042 0.000 1.130 353 F HN 0.270 nan 8.300 nan 0.000 0.458 354 T N -0.361 114.280 114.554 0.145 0.000 2.213 354 T HA 0.887 5.237 4.350 -0.001 0.000 0.184 354 T C -0.199 174.546 174.700 0.075 0.000 0.716 354 T CA -0.186 61.963 62.100 0.082 0.000 1.296 354 T CB 0.479 69.368 68.868 0.034 0.000 2.422 354 T HN 0.628 nan 8.240 nan 0.000 0.446 359 L N 1.663 122.851 121.223 -0.058 0.000 2.410 359 L HA 0.530 4.870 4.340 -0.001 0.000 0.273 359 L C -0.240 176.544 176.870 -0.144 0.000 1.144 359 L CA 1.317 55.944 54.840 -0.355 0.000 0.863 359 L CB 0.321 42.013 42.059 -0.612 0.000 1.140 359 L HN 0.542 nan 8.230 nan 0.000 0.463 360 T N 6.512 121.021 114.554 -0.075 0.000 2.861 360 T HA 0.779 5.129 4.350 -0.001 0.000 0.287 360 T C -0.963 173.774 174.700 0.061 0.000 1.003 360 T CA -0.152 61.896 62.100 -0.086 0.000 0.977 360 T CB 1.099 69.951 68.868 -0.028 0.000 0.996 360 T HN 0.500 nan 8.240 nan 0.000 0.448 361 F N -0.747 119.222 119.950 0.030 0.000 2.807 361 F HA 0.587 5.114 4.527 0.000 0.000 0.316 361 F C -1.803 174.047 175.800 0.084 0.000 1.162 361 F CA -1.345 56.709 58.000 0.091 0.000 0.910 361 F CB 0.704 39.835 39.000 0.219 0.000 1.314 361 F HN 0.289 nan 8.300 nan 0.000 0.454 362 D N 2.025 122.673 120.400 0.414 0.000 2.175 362 D HA 0.476 5.116 4.640 -0.001 0.000 0.248 362 D C -1.195 175.352 176.300 0.412 0.000 1.047 362 D CA -0.131 54.044 54.000 0.292 0.000 0.883 362 D CB 2.548 43.480 40.800 0.220 0.000 1.180 362 D HN 0.590 nan 8.370 nan 0.000 0.438 363 L N 2.974 124.398 121.223 0.334 0.000 2.342 363 L HA 0.359 4.699 4.340 -0.001 0.000 0.276 363 L C -1.507 175.574 176.870 0.352 0.000 0.997 363 L CA -0.847 54.221 54.840 0.379 0.000 0.838 363 L CB 1.237 43.514 42.059 0.362 0.000 1.224 363 L HN 0.224 nan 8.230 nan 0.000 0.416 364 L N 6.626 128.055 121.223 0.345 0.000 2.307 364 L HA 0.677 5.017 4.340 -0.001 0.000 0.282 364 L C -1.093 176.015 176.870 0.397 0.000 1.051 364 L CA -0.093 54.929 54.840 0.303 0.000 0.804 364 L CB 1.103 43.308 42.059 0.244 0.000 1.197 364 L HN 0.646 nan 8.230 nan 0.000 0.431 365 Y N 2.364 122.747 120.300 0.138 0.000 2.609 365 Y HA 0.629 5.178 4.550 -0.001 0.000 0.342 365 Y C -0.849 174.830 175.900 -0.368 0.000 1.058 365 Y CA -1.603 56.455 58.100 -0.070 0.000 1.055 365 Y CB 0.785 39.252 38.460 0.012 0.000 1.292 365 Y HN 0.706 nan 8.280 nan 0.000 0.476 366 N N 0.416 118.680 118.700 -0.726 0.000 2.455 366 N HA 0.127 4.866 4.740 -0.001 0.000 0.280 366 N C -0.703 174.753 175.510 -0.089 0.000 1.055 366 N CA -0.387 52.249 53.050 -0.690 0.000 0.961 366 N CB 1.229 39.203 38.487 -0.855 0.000 1.121 366 N HN 0.788 nan 8.380 nan 0.000 0.476 367 T N 1.321 115.818 114.554 -0.095 0.000 2.656 367 T HA 0.064 4.413 4.350 -0.001 0.000 0.258 367 T C 0.300 175.097 174.700 0.163 0.000 1.020 367 T CA 0.691 62.825 62.100 0.058 0.000 1.191 367 T CB -0.550 68.330 68.868 0.020 0.000 1.004 367 T HN 0.755 nan 8.240 nan 0.000 0.498 368 S N 2.003 117.848 115.700 0.243 0.000 2.608 368 S HA 0.181 4.650 4.470 -0.001 0.000 0.285 368 S C 0.072 174.721 174.600 0.083 0.000 1.108 368 S CA -0.865 57.417 58.200 0.136 0.000 0.858 368 S CB 1.179 64.474 63.200 0.158 0.000 1.077 368 S HN 0.508 nan 8.310 nan 0.000 0.450 369 D N 1.937 122.341 120.400 0.007 0.000 2.149 369 D HA -0.040 4.599 4.640 -0.001 0.000 0.201 369 D C 1.886 178.141 176.300 -0.074 0.000 0.972 369 D CA 1.065 55.055 54.000 -0.016 0.000 0.835 369 D CB -0.081 40.709 40.800 -0.018 0.000 0.966 369 D HN 0.415 nan 8.370 nan 0.000 0.476 370 L N 1.205 122.337 121.223 -0.151 0.000 2.017 370 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 370 L C 2.120 178.886 176.870 -0.173 0.000 1.073 370 L CA 1.862 56.574 54.840 -0.213 0.000 0.745 370 L CB -0.651 41.211 42.059 -0.327 0.000 0.894 370 L HN 0.039 nan 8.230 nan 0.000 0.432 371 H N -0.285 118.791 119.070 0.011 0.000 2.395 371 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 371 H C 2.176 177.307 175.328 -0.329 0.000 1.070 371 H CA 1.348 57.381 56.048 -0.024 0.000 1.356 371 H CB -0.131 29.686 29.762 0.092 0.000 1.401 371 H HN 0.401 nan 8.280 nan 0.000 0.524 372 K N 1.237 121.429 120.400 -0.347 0.000 2.057 372 K HA -0.138 4.182 4.320 -0.001 0.000 0.207 372 K C 2.086 178.532 176.600 -0.255 0.000 1.049 372 K CA 0.966 56.919 56.287 -0.557 0.000 0.931 372 K CB 0.188 32.582 32.500 -0.176 0.000 0.714 372 K HN 0.073 nan 8.250 nan 0.000 0.440 373 K N 0.711 121.028 120.400 -0.138 0.000 2.002 373 K HA -0.120 4.199 4.320 -0.001 0.000 0.209 373 K C 2.221 178.770 176.600 -0.084 0.000 1.048 373 K CA 1.253 57.484 56.287 -0.094 0.000 0.930 373 K CB -0.279 32.173 32.500 -0.079 0.000 0.714 373 K HN 0.210 nan 8.250 nan 0.000 0.438 374 L N 0.328 121.517 121.223 -0.056 0.000 2.141 374 L HA -0.126 4.214 4.340 -0.001 0.000 0.209 374 L C 2.537 179.408 176.870 0.002 0.000 1.094 374 L CA 0.837 55.671 54.840 -0.011 0.000 0.763 374 L CB -0.498 41.593 42.059 0.053 0.000 0.908 374 L HN 0.139 nan 8.230 nan 0.000 0.437 375 A N 0.500 123.292 122.820 -0.046 0.000 1.902 375 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 375 A C 2.206 179.736 177.584 -0.090 0.000 1.181 375 A CA 1.506 53.505 52.037 -0.063 0.000 0.623 375 A CB -0.558 18.340 19.000 -0.171 0.000 0.818 375 A HN 0.315 nan 8.150 nan 0.000 0.443 376 I N -0.226 120.288 120.570 -0.094 0.000 2.179 376 I HA -0.261 3.908 4.170 -0.001 0.000 0.242 376 I C 2.973 179.048 176.117 -0.070 0.000 1.088 376 I CA 1.078 62.341 61.300 -0.063 0.000 1.357 376 I CB -0.294 37.675 38.000 -0.053 0.000 1.051 376 I HN 0.339 nan 8.210 nan 0.000 0.409 377 A N 0.204 122.976 122.820 -0.079 0.000 1.917 377 A HA -0.189 4.131 4.320 -0.001 0.000 0.219 377 A C 2.418 179.920 177.584 -0.137 0.000 1.182 377 A CA 2.150 54.134 52.037 -0.088 0.000 0.633 377 A CB -1.052 17.900 19.000 -0.079 0.000 0.819 377 A HN 0.261 nan 8.150 nan 0.000 0.448 378 V N -0.399 119.390 119.914 -0.208 0.000 2.453 378 V HA -0.172 3.948 4.120 -0.001 0.000 0.247 378 V C 3.023 178.911 176.094 -0.343 0.000 1.048 378 V CA 1.695 63.736 62.300 -0.432 0.000 1.049 378 V CB -1.167 30.244 31.823 -0.687 0.000 0.672 378 V HN 0.625 nan 8.190 nan 0.000 0.457 379 A N 0.573 123.300 122.820 -0.155 0.000 1.908 379 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 379 A C 2.599 180.188 177.584 0.009 0.000 1.181 379 A CA 2.401 54.433 52.037 -0.009 0.000 0.627 379 A CB -0.784 18.213 19.000 -0.005 0.000 0.818 379 A HN 0.643 nan 8.150 nan 0.000 0.445 380 S N -0.247 115.435 115.700 -0.029 0.000 2.368 380 S HA -0.098 4.371 4.470 -0.001 0.000 0.224 380 S C 1.944 176.545 174.600 0.001 0.000 1.029 380 S CA 1.330 59.524 58.200 -0.010 0.000 0.988 380 S CB -0.614 62.574 63.200 -0.021 0.000 0.838 380 S HN 0.469 nan 8.310 nan 0.000 0.462 381 I N -0.342 120.199 120.570 -0.047 0.000 2.202 381 I HA -0.113 4.057 4.170 -0.001 0.000 0.242 381 I C 2.420 178.587 176.117 0.084 0.000 1.091 381 I CA 1.171 62.453 61.300 -0.030 0.000 1.368 381 I CB -0.391 37.535 38.000 -0.124 0.000 1.058 381 I HN 0.375 nan 8.210 nan 0.000 0.410 382 W N 1.349 122.642 121.300 -0.012 0.000 2.374 382 W HA -0.171 4.488 4.660 -0.001 0.000 0.288 382 W C 2.617 179.126 176.519 -0.016 0.000 1.218 382 W CA 0.878 58.220 57.345 -0.005 0.000 1.245 382 W CB -0.779 28.680 29.460 -0.001 0.000 1.126 382 W HN 0.054 nan 8.180 nan 0.000 0.545 383 K N 1.271 121.777 120.400 0.178 0.000 1.985 383 K HA -0.198 4.122 4.320 -0.001 0.000 0.210 383 K C 1.972 178.616 176.600 0.073 0.000 1.047 383 K CA 1.998 58.335 56.287 0.083 0.000 0.932 383 K CB -0.896 31.630 32.500 0.044 0.000 0.716 383 K HN 0.080 nan 8.250 nan 0.000 0.439 384 K N 0.287 120.727 120.400 0.067 0.000 2.009 384 K HA -0.134 4.186 4.320 -0.001 0.000 0.210 384 K C 1.681 178.324 176.600 0.072 0.000 1.049 384 K CA 2.004 58.325 56.287 0.056 0.000 0.929 384 K CB -0.148 32.379 32.500 0.044 0.000 0.714 384 K HN 0.099 nan 8.250 nan 0.000 0.440 385 N N -0.346 118.417 118.700 0.105 0.000 2.409 385 N HA -0.038 4.702 4.740 -0.001 0.000 0.179 385 N C 0.906 176.480 175.510 0.106 0.000 1.032 385 N CA 0.709 53.826 53.050 0.112 0.000 0.898 385 N CB 0.321 38.899 38.487 0.151 0.000 0.971 385 N HN 0.194 nan 8.380 nan 0.000 0.441 386 L N -2.009 119.279 121.223 0.107 0.000 3.327 386 L HA 0.396 4.736 4.340 -0.001 0.000 0.299 386 L C 0.871 177.768 176.870 0.045 0.000 1.201 386 L CA 0.544 55.427 54.840 0.072 0.000 1.059 386 L CB 0.257 42.360 42.059 0.074 0.000 1.488 386 L HN 0.150 nan 8.230 nan 0.000 0.609 387 G N 0.469 109.297 108.800 0.046 0.000 2.148 387 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.254 387 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.254 387 G C 0.300 175.201 174.900 0.002 0.000 0.981 387 G CA 0.462 45.579 45.100 0.027 0.000 0.670 387 G HN 0.874 nan 8.290 nan 0.000 0.528 388 V N -1.592 118.314 119.914 -0.013 0.000 2.649 388 V HA 0.698 4.817 4.120 -0.001 0.000 0.292 388 V C -0.009 176.016 176.094 -0.115 0.000 1.055 388 V CA -1.285 60.964 62.300 -0.085 0.000 1.023 388 V CB 1.545 33.298 31.823 -0.118 0.000 0.992 388 V HN 0.211 nan 8.190 nan 0.000 0.480 389 N N 3.738 122.334 118.700 -0.173 0.000 2.425 389 N HA 0.498 5.237 4.740 -0.001 0.000 0.268 389 N C -0.820 174.478 175.510 -0.353 0.000 0.991 389 N CA -0.255 52.688 53.050 -0.177 0.000 0.931 389 N CB 1.863 40.288 38.487 -0.104 0.000 1.130 389 N HN 0.657 nan 8.380 nan 0.000 0.493 390 V N 2.734 122.457 119.914 -0.318 0.000 2.435 390 V HA 0.310 4.430 4.120 -0.001 0.000 0.290 390 V C 0.077 176.075 176.094 -0.160 0.000 1.030 390 V CA -0.841 61.217 62.300 -0.402 0.000 0.881 390 V CB 1.322 32.988 31.823 -0.261 0.000 0.983 390 V HN 0.566 nan 8.190 nan 0.000 0.445 391 N N 3.759 122.405 118.700 -0.090 0.000 2.419 391 N HA 0.562 5.302 4.740 -0.001 0.000 0.277 391 N C -1.081 174.479 175.510 0.083 0.000 1.006 391 N CA -0.690 52.367 53.050 0.012 0.000 0.923 391 N CB 1.518 40.018 38.487 0.022 0.000 1.140 391 N HN 0.427 nan 8.380 nan 0.000 0.488 392 L N 2.131 123.421 121.223 0.112 0.000 2.349 392 L HA 0.292 4.632 4.340 -0.001 0.000 0.275 392 L C 0.303 177.281 176.870 0.181 0.000 1.115 392 L CA 0.482 55.442 54.840 0.200 0.000 0.820 392 L CB 0.448 42.648 42.059 0.234 0.000 1.135 392 L HN 0.537 nan 8.230 nan 0.000 0.445 393 E N 2.768 123.071 120.200 0.172 0.000 2.340 393 E HA 0.457 4.807 4.350 -0.001 0.000 0.273 393 E C -1.201 175.287 176.600 -0.186 0.000 0.891 393 E CA -0.880 55.544 56.400 0.040 0.000 0.757 393 E CB 2.400 32.137 29.700 0.061 0.000 1.231 393 E HN 0.641 nan 8.360 nan 0.000 0.439 394 N N 1.752 120.267 118.700 -0.307 0.000 2.235 394 N HA 0.336 5.075 4.740 -0.001 0.000 0.293 394 N C -1.069 174.270 175.510 -0.286 0.000 1.083 394 N CA -0.639 52.018 53.050 -0.656 0.000 0.801 394 N CB 2.502 40.459 38.487 -0.884 0.000 1.559 394 N HN 0.411 nan 8.380 nan 0.000 0.472 395 Q N -0.037 119.621 119.800 -0.238 0.000 2.495 395 Q HA 0.209 4.549 4.340 -0.001 0.000 0.287 395 Q C -1.053 174.913 176.000 -0.057 0.000 1.078 395 Q CA -0.921 54.839 55.803 -0.072 0.000 0.793 395 Q CB 2.784 31.541 28.738 0.031 0.000 1.459 395 Q HN 0.715 nan 8.270 nan 0.000 0.422 396 E N 1.185 121.395 120.200 0.016 0.000 2.373 396 E HA -0.063 4.286 4.350 -0.001 0.000 0.263 396 E C 0.250 176.946 176.600 0.160 0.000 1.073 396 E CA -0.389 56.056 56.400 0.074 0.000 0.894 396 E CB 0.619 30.363 29.700 0.073 0.000 1.008 396 E HN 0.818 nan 8.360 nan 0.000 0.420 397 W N 4.589 125.892 121.300 0.006 0.000 2.283 397 W HA -0.344 4.315 4.660 -0.001 0.000 0.335 397 W C 1.658 178.266 176.519 0.147 0.000 1.313 397 W CA 2.172 59.557 57.345 0.068 0.000 1.263 397 W CB -0.276 29.198 29.460 0.025 0.000 1.141 397 W HN 0.650 nan 8.180 nan 0.000 0.468 398 K N -0.245 120.186 120.400 0.052 0.000 2.074 398 K HA -0.191 4.128 4.320 -0.001 0.000 0.209 398 K C 1.894 178.454 176.600 -0.067 0.000 1.048 398 K CA 2.493 58.744 56.287 -0.061 0.000 0.926 398 K CB -0.739 31.797 32.500 0.060 0.000 0.713 398 K HN 0.197 nan 8.250 nan 0.000 0.444 399 T N 0.840 115.400 114.554 0.010 0.000 2.851 399 T HA -0.091 4.259 4.350 -0.001 0.000 0.262 399 T C 1.503 176.206 174.700 0.005 0.000 1.043 399 T CA 0.981 63.088 62.100 0.010 0.000 1.140 399 T CB -0.416 68.471 68.868 0.032 0.000 0.872 399 T HN 0.251 nan 8.240 nan 0.000 0.446 400 F N 2.329 122.188 119.950 -0.152 0.000 2.087 400 F HA -0.139 4.387 4.527 -0.000 0.000 0.299 400 F C 1.869 177.494 175.800 -0.293 0.000 1.100 400 F CA 1.250 59.125 58.000 -0.208 0.000 1.226 400 F CB -0.684 38.201 39.000 -0.192 0.000 0.983 400 F HN 0.056 nan 8.300 nan 0.000 0.479 401 L N -0.216 120.771 121.223 -0.392 0.000 2.083 401 L HA -0.207 4.133 4.340 -0.001 0.000 0.209 401 L C 2.202 178.942 176.870 -0.217 0.000 1.083 401 L CA 1.867 56.423 54.840 -0.473 0.000 0.752 401 L CB -0.892 40.885 42.059 -0.470 0.000 0.899 401 L HN 0.189 nan 8.230 nan 0.000 0.433 402 D N -0.560 119.759 120.400 -0.134 0.000 2.117 402 D HA -0.159 4.481 4.640 -0.001 0.000 0.198 402 D C 2.027 178.298 176.300 -0.048 0.000 0.982 402 D CA 1.445 55.419 54.000 -0.042 0.000 0.828 402 D CB 0.203 40.980 40.800 -0.038 0.000 0.967 402 D HN 0.063 nan 8.370 nan 0.000 0.464 403 T N -0.116 114.372 114.554 -0.109 0.000 2.684 403 T HA -0.162 4.188 4.350 -0.001 0.000 0.267 403 T C 1.989 176.602 174.700 -0.145 0.000 1.036 403 T CA 1.364 63.410 62.100 -0.089 0.000 1.148 403 T CB -0.188 68.618 68.868 -0.103 0.000 0.863 403 T HN 0.178 nan 8.240 nan 0.000 0.436 404 R N 0.095 120.316 120.500 -0.465 0.000 2.073 404 R HA -0.068 4.272 4.340 -0.001 0.000 0.234 404 R C 2.506 178.715 176.300 -0.151 0.000 1.134 404 R CA 1.383 57.098 56.100 -0.642 0.000 0.952 404 R CB -0.480 29.205 30.300 -1.025 0.000 0.850 404 R HN 0.531 nan 8.270 nan 0.000 0.433 405 H N 0.476 119.482 119.070 -0.107 0.000 2.353 405 H HA -0.168 4.388 4.556 -0.001 0.000 0.298 405 H C 2.036 177.455 175.328 0.152 0.000 1.103 405 H CA 1.691 57.749 56.048 0.018 0.000 1.293 405 H CB 0.073 29.802 29.762 -0.054 0.000 1.372 405 H HN 0.299 nan 8.280 nan 0.000 0.501 406 Q N -0.736 119.177 119.800 0.187 0.000 2.311 406 Q HA 0.031 4.370 4.340 -0.001 0.000 0.203 406 Q C 1.330 177.361 176.000 0.052 0.000 0.954 406 Q CA 0.913 56.782 55.803 0.109 0.000 0.885 406 Q CB 0.516 29.291 28.738 0.061 0.000 0.963 406 Q HN 0.687 nan 8.270 nan 0.000 0.471 407 G N -0.026 108.861 108.800 0.145 0.000 2.141 407 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.231 407 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.231 407 G C 0.356 175.261 174.900 0.010 0.000 0.984 407 G CA 0.396 45.460 45.100 -0.060 0.000 0.660 407 G HN 0.388 nan 8.290 nan 0.000 0.525 408 T N -0.789 113.873 114.554 0.180 0.000 3.273 408 T HA 0.639 4.989 4.350 -0.001 0.000 0.242 408 T C -0.085 174.748 174.700 0.222 0.000 1.228 408 T CA 0.008 62.175 62.100 0.112 0.000 1.173 408 T CB -0.686 68.226 68.868 0.074 0.000 1.134 408 T HN 1.601 nan 8.240 nan 0.000 0.635 409 F N -1.677 118.243 119.950 -0.049 0.000 2.686 409 F HA 0.711 5.238 4.527 -0.001 0.000 0.311 409 F C -0.761 174.998 175.800 -0.068 0.000 1.128 409 F CA -1.348 56.630 58.000 -0.038 0.000 0.946 409 F CB 0.767 39.733 39.000 -0.056 0.000 1.336 409 F HN -0.140 nan 8.300 nan 0.000 0.457 410 D N 0.796 121.096 120.400 -0.167 0.000 2.584 410 D HA 0.251 4.891 4.640 -0.001 0.000 0.254 410 D C -0.286 175.625 176.300 -0.648 0.000 1.085 410 D CA 1.212 54.943 54.000 -0.449 0.000 0.971 410 D CB 0.594 41.303 40.800 -0.152 0.000 1.103 410 D HN 0.245 nan 8.370 nan 0.000 0.453 411 V N 0.433 120.248 119.914 -0.164 0.000 2.709 411 V HA 0.737 4.856 4.120 -0.001 0.000 0.308 411 V C -0.828 175.465 176.094 0.332 0.000 1.062 411 V CA -0.906 61.388 62.300 -0.010 0.000 0.901 411 V CB 1.888 33.594 31.823 -0.196 0.000 1.003 411 V HN 0.294 nan 8.190 nan 0.000 0.425 412 A N 4.163 127.172 122.820 0.315 0.000 2.414 412 A HA 0.811 5.131 4.320 -0.001 0.000 0.306 412 A C -0.397 177.293 177.584 0.176 0.000 1.054 412 A CA -0.792 51.366 52.037 0.201 0.000 0.724 412 A CB 1.717 20.592 19.000 -0.209 0.000 1.267 412 A HN 0.766 nan 8.150 nan 0.000 0.418 413 R N 1.291 121.919 120.500 0.213 0.000 2.590 413 R HA 0.553 4.893 4.340 -0.001 0.000 0.274 413 R C -0.419 175.634 176.300 -0.411 0.000 1.061 413 R CA 0.909 56.884 56.100 -0.207 0.000 1.081 413 R CB 0.585 30.865 30.300 -0.033 0.000 0.984 413 R HN 1.169 nan 8.270 nan 0.000 0.448 414 A N 2.064 124.353 122.820 -0.886 0.000 2.594 414 A HA 0.722 5.041 4.320 -0.001 0.000 0.291 414 A C -1.086 175.961 177.584 -0.895 0.000 1.105 414 A CA -0.246 51.301 52.037 -0.816 0.000 0.694 414 A CB 2.034 20.376 19.000 -1.097 0.000 1.291 414 A HN 0.795 nan 8.150 nan 0.000 0.410 415 G N -0.314 108.284 108.800 -0.337 0.000 2.740 415 G HA2 0.548 4.508 3.960 -0.001 0.000 0.296 415 G HA3 0.548 4.508 3.960 -0.001 0.000 0.296 415 G C -1.449 173.608 174.900 0.261 0.000 1.439 415 G CA -0.209 44.896 45.100 0.008 0.000 1.066 415 G HN 0.922 nan 8.290 nan 0.000 0.527 416 W N 2.821 124.223 121.300 0.170 0.000 2.739 416 W HA 0.542 5.201 4.660 -0.001 0.000 0.331 416 W C -1.288 175.100 176.519 -0.217 0.000 1.049 416 W CA -0.886 56.441 57.345 -0.030 0.000 1.234 416 W CB 2.009 31.456 29.460 -0.022 0.000 1.404 416 W HN 0.526 nan 8.180 nan 0.000 0.477 417 c N 4.294 122.350 118.600 -0.907 0.000 2.355 417 c HA 0.655 5.224 4.570 -0.001 0.000 0.332 417 c C 0.939 174.415 174.090 -1.023 0.000 1.255 417 c CA -0.464 55.381 56.329 -0.807 0.000 1.792 417 c CB 0.543 42.647 42.510 -0.677 0.000 2.300 417 c HN 0.692 nan 8.230 nan 0.000 0.515 418 A N 2.378 124.837 122.820 -0.602 0.000 2.561 418 A HA 0.133 4.453 4.320 -0.001 0.000 0.234 418 A C 0.884 178.253 177.584 -0.359 0.000 1.055 418 A CA 0.430 52.193 52.037 -0.457 0.000 0.756 418 A CB 0.197 19.111 19.000 -0.143 0.000 0.986 418 A HN 0.929 nan 8.150 nan 0.000 0.505 419 D N -0.667 119.562 120.400 -0.284 0.000 2.355 419 D HA 0.167 4.806 4.640 -0.001 0.000 0.206 419 D C -0.345 176.029 176.300 0.122 0.000 1.010 419 D CA 1.384 55.362 54.000 -0.036 0.000 0.875 419 D CB 0.185 40.995 40.800 0.015 0.000 0.966 419 D HN 0.686 nan 8.370 nan 0.000 0.512 420 Y N -1.649 118.647 120.300 -0.007 0.000 2.552 420 Y HA 0.428 4.976 4.550 -0.002 0.000 0.337 420 Y C -0.681 175.192 175.900 -0.046 0.000 1.094 420 Y CA -1.507 56.580 58.100 -0.022 0.000 1.028 420 Y CB 0.434 38.880 38.460 -0.025 0.000 1.321 420 Y HN -0.402 nan 8.280 nan 0.000 0.456 421 N N 3.251 121.980 118.700 0.048 0.000 2.739 421 N HA 0.173 4.913 4.740 -0.001 0.000 0.266 421 N C -1.071 174.408 175.510 -0.051 0.000 1.168 421 N CA 0.527 53.559 53.050 -0.030 0.000 1.055 421 N CB -0.202 38.295 38.487 0.018 0.000 1.393 421 N HN 0.785 nan 8.380 nan 0.000 0.514 422 E N 2.690 122.785 120.200 -0.176 0.000 2.422 422 E HA 0.209 4.559 4.350 -0.001 0.000 0.289 422 E C -2.479 173.881 176.600 -0.399 0.000 0.985 422 E CA -1.326 54.926 56.400 -0.247 0.000 0.812 422 E CB 1.629 31.193 29.700 -0.227 0.000 1.226 422 E HN 0.076 nan 8.360 nan 0.000 0.419 423 P HA -0.112 nan 4.420 nan 0.000 0.221 423 P C 1.119 178.089 177.300 -0.549 0.000 1.145 423 P CA 1.795 64.539 63.100 -0.592 0.000 0.795 423 P CB 0.081 31.280 31.700 -0.835 0.000 0.775 424 T N -4.901 109.323 114.554 -0.549 0.000 3.035 424 T HA -0.041 4.309 4.350 -0.001 0.000 0.268 424 T C 1.958 176.476 174.700 -0.302 0.000 1.109 424 T CA 1.013 62.935 62.100 -0.297 0.000 1.119 424 T CB -1.023 67.818 68.868 -0.045 0.000 0.900 424 T HN -0.021 nan 8.240 nan 0.000 0.503 425 S N 0.003 115.374 115.700 -0.547 0.000 2.399 425 S HA 0.007 4.476 4.470 -0.001 0.000 0.231 425 S C 1.319 175.736 174.600 -0.305 0.000 1.022 425 S CA 0.770 58.558 58.200 -0.685 0.000 0.983 425 S CB -0.532 62.033 63.200 -1.057 0.000 0.803 425 S HN 0.560 nan 8.310 nan 0.000 0.480 426 F N 1.140 120.887 119.950 -0.338 0.000 2.123 426 F HA 0.261 4.787 4.527 -0.001 0.000 0.289 426 F C 2.023 177.641 175.800 -0.303 0.000 1.099 426 F CA 0.708 58.459 58.000 -0.416 0.000 1.234 426 F CB -0.588 38.014 39.000 -0.663 0.000 1.034 426 F HN 0.101 nan 8.300 nan 0.000 0.479 427 L N 0.078 121.300 121.223 -0.002 0.000 2.127 427 L HA -0.254 4.086 4.340 -0.001 0.000 0.211 427 L C 1.886 178.833 176.870 0.129 0.000 1.089 427 L CA 0.969 55.910 54.840 0.169 0.000 0.757 427 L CB -0.718 41.402 42.059 0.101 0.000 0.899 427 L HN 0.169 nan 8.230 nan 0.000 0.434 428 N N -0.437 118.172 118.700 -0.151 0.000 2.443 428 N HA -0.134 4.606 4.740 -0.001 0.000 0.184 428 N C 1.854 177.223 175.510 -0.235 0.000 1.037 428 N CA 1.697 54.568 53.050 -0.300 0.000 0.896 428 N CB -0.339 37.530 38.487 -1.030 0.000 0.959 428 N HN 0.467 nan 8.380 nan 0.000 0.442 429 T N -2.713 111.675 114.554 -0.278 0.000 3.113 429 T HA 0.095 4.445 4.350 -0.001 0.000 0.256 429 T C 1.359 175.925 174.700 -0.223 0.000 1.131 429 T CA 0.413 62.328 62.100 -0.308 0.000 1.074 429 T CB 0.047 68.472 68.868 -0.738 0.000 0.944 429 T HN -0.069 nan 8.240 nan 0.000 0.516 430 M N 0.676 120.200 119.600 -0.127 0.000 2.371 430 M HA 0.451 4.930 4.480 -0.001 0.000 0.246 430 M C 0.257 176.570 176.300 0.021 0.000 1.103 430 M CA -0.323 54.842 55.300 -0.226 0.000 1.010 430 M CB -0.502 31.692 32.600 -0.677 0.000 1.457 430 M HN 0.285 nan 8.290 nan 0.000 0.486 431 L N 0.094 121.433 121.223 0.193 0.000 2.456 431 L HA 0.042 4.381 4.340 -0.001 0.000 0.272 431 L C 1.780 178.724 176.870 0.123 0.000 1.189 431 L CA -0.246 54.748 54.840 0.258 0.000 0.846 431 L CB 0.482 42.679 42.059 0.231 0.000 1.111 431 L HN 0.174 nan 8.230 nan 0.000 0.475 432 S N 0.992 116.748 115.700 0.093 0.000 2.380 432 S HA -0.198 4.271 4.470 -0.001 0.000 0.229 432 S C 1.131 175.747 174.600 0.028 0.000 1.043 432 S CA 1.926 60.140 58.200 0.023 0.000 1.038 432 S CB -0.249 62.960 63.200 0.015 0.000 0.872 432 S HN 0.913 nan 8.310 nan 0.000 0.456 433 D N 0.475 120.906 120.400 0.051 0.000 2.342 433 D HA 0.156 4.796 4.640 -0.001 0.000 0.221 433 D C 0.342 176.668 176.300 0.043 0.000 1.101 433 D CA -0.055 53.969 54.000 0.040 0.000 0.837 433 D CB -0.352 40.473 40.800 0.041 0.000 0.938 433 D HN 0.163 nan 8.370 nan 0.000 0.508 434 S N 0.273 116.008 115.700 0.058 0.000 2.549 434 S HA 0.107 4.577 4.470 -0.001 0.000 0.283 434 S C 1.560 176.166 174.600 0.009 0.000 1.320 434 S CA 0.095 58.340 58.200 0.075 0.000 1.058 434 S CB 0.840 64.115 63.200 0.124 0.000 0.882 434 S HN 0.289 nan 8.310 nan 0.000 0.498 435 S N 3.647 119.341 115.700 -0.011 0.000 2.474 435 S HA -0.078 4.392 4.470 -0.001 0.000 0.235 435 S C 0.861 175.451 174.600 -0.017 0.000 0.997 435 S CA 1.091 59.278 58.200 -0.023 0.000 0.949 435 S CB -0.655 62.512 63.200 -0.056 0.000 0.766 435 S HN 0.856 nan 8.310 nan 0.000 0.517 436 N N 1.653 120.307 118.700 -0.077 0.000 2.268 436 N HA 0.160 4.900 4.740 -0.001 0.000 0.204 436 N C 0.005 175.328 175.510 -0.312 0.000 1.124 436 N CA -0.118 52.820 53.050 -0.187 0.000 0.838 436 N CB -0.024 38.276 38.487 -0.312 0.000 0.994 436 N HN 0.221 nan 8.380 nan 0.000 0.489 437 N N 1.347 119.897 118.700 -0.251 0.000 2.895 437 N HA 0.000 4.740 4.740 -0.001 0.000 0.277 437 N C 0.483 175.691 175.510 -0.503 0.000 1.185 437 N CA 0.208 53.068 53.050 -0.316 0.000 1.106 437 N CB 0.145 38.514 38.487 -0.197 0.000 1.422 437 N HN 0.249 nan 8.380 nan 0.000 0.521 438 T N -2.090 112.144 114.554 -0.534 0.000 3.088 438 T HA 0.100 4.449 4.350 -0.001 0.000 0.259 438 T C 1.647 176.093 174.700 -0.422 0.000 1.122 438 T CA 0.420 62.143 62.100 -0.627 0.000 1.095 438 T CB 0.164 68.664 68.868 -0.613 0.000 0.930 438 T HN 0.255 nan 8.240 nan 0.000 0.508 439 A N 1.118 123.755 122.820 -0.304 0.000 2.119 439 A HA 0.105 4.425 4.320 -0.001 0.000 0.217 439 A C 0.898 178.465 177.584 -0.029 0.000 1.153 439 A CA 0.834 52.816 52.037 -0.091 0.000 0.692 439 A CB -0.909 17.985 19.000 -0.178 0.000 0.799 439 A HN 0.741 nan 8.150 nan 0.000 0.458 440 H N -4.156 114.901 119.070 -0.021 0.000 2.862 440 H HA -0.229 4.326 4.556 -0.000 0.000 0.290 440 H C -0.165 175.165 175.328 0.003 0.000 1.211 440 H CA 0.914 56.952 56.048 -0.018 0.000 1.140 440 H CB -2.461 27.280 29.762 -0.033 0.000 1.341 440 H HN 0.711 nan 8.280 nan 0.000 0.392 441 Y N 1.761 121.988 120.300 -0.122 0.000 2.304 441 Y HA 0.411 4.960 4.550 -0.002 0.000 0.328 441 Y C -0.117 175.718 175.900 -0.107 0.000 1.123 441 Y CA -0.593 57.427 58.100 -0.134 0.000 1.218 441 Y CB 0.803 39.118 38.460 -0.241 0.000 1.207 441 Y HN 0.092 nan 8.280 nan 0.000 0.495 442 K N 4.839 124.933 120.400 -0.510 0.000 2.579 442 K HA 0.381 4.701 4.320 -0.001 0.000 0.250 442 K C -1.391 174.884 176.600 -0.543 0.000 0.952 442 K CA -0.647 55.396 56.287 -0.406 0.000 0.857 442 K CB 1.577 33.973 32.500 -0.174 0.000 1.123 442 K HN 0.568 nan 8.250 nan 0.000 0.433 443 S N 3.458 118.851 115.700 -0.512 0.000 2.779 443 S HA 0.367 4.837 4.470 -0.001 0.000 0.293 443 S C -2.308 172.263 174.600 -0.047 0.000 1.150 443 S CA -1.529 56.488 58.200 -0.306 0.000 1.057 443 S CB 1.219 64.202 63.200 -0.361 0.000 1.021 443 S HN 0.213 nan 8.310 nan 0.000 0.485 444 P HA -0.026 nan 4.420 nan 0.000 0.218 444 P C 1.461 178.792 177.300 0.052 0.000 1.148 444 P CA 1.486 64.597 63.100 0.019 0.000 0.822 444 P CB 0.101 31.803 31.700 0.003 0.000 0.784 445 A N -1.274 121.584 122.820 0.064 0.000 1.898 445 A HA -0.179 4.140 4.320 -0.001 0.000 0.216 445 A C 2.092 179.750 177.584 0.123 0.000 1.181 445 A CA 1.180 53.266 52.037 0.081 0.000 0.620 445 A CB -1.757 17.294 19.000 0.085 0.000 0.819 445 A HN 0.145 nan 8.150 nan 0.000 0.442 446 F N 1.390 121.374 119.950 0.055 0.000 2.102 446 F HA -0.197 4.333 4.527 0.005 0.000 0.298 446 F C 1.773 177.623 175.800 0.084 0.000 1.105 446 F CA 2.172 60.235 58.000 0.105 0.000 1.239 446 F CB -0.196 38.930 39.000 0.210 0.000 0.991 446 F HN 0.238 nan 8.300 nan 0.000 0.474 447 D N 0.334 120.842 120.400 0.181 0.000 2.123 447 D HA -0.220 4.420 4.640 -0.001 0.000 0.196 447 D C 2.100 178.398 176.300 -0.003 0.000 0.992 447 D CA 1.672 55.730 54.000 0.097 0.000 0.833 447 D CB -0.406 40.468 40.800 0.124 0.000 0.954 447 D HN 0.285 nan 8.370 nan 0.000 0.455 448 K N 0.670 121.069 120.400 -0.001 0.000 2.103 448 K HA -0.015 4.305 4.320 -0.001 0.000 0.204 448 K C 2.037 178.608 176.600 -0.048 0.000 1.052 448 K CA 0.670 56.951 56.287 -0.010 0.000 0.945 448 K CB -0.345 32.159 32.500 0.007 0.000 0.722 448 K HN 0.087 nan 8.250 nan 0.000 0.443 449 L N 0.488 121.652 121.223 -0.097 0.000 2.083 449 L HA -0.126 4.214 4.340 -0.001 0.000 0.209 449 L C 2.104 178.890 176.870 -0.141 0.000 1.083 449 L CA 0.579 55.343 54.840 -0.126 0.000 0.752 449 L CB -0.374 41.590 42.059 -0.159 0.000 0.899 449 L HN 0.197 nan 8.230 nan 0.000 0.433 450 I N -0.006 120.442 120.570 -0.203 0.000 2.333 450 I HA -0.146 4.024 4.170 -0.001 0.000 0.246 450 I C 2.793 178.910 176.117 -0.000 0.000 1.106 450 I CA 1.393 62.630 61.300 -0.105 0.000 1.411 450 I CB -1.519 36.390 38.000 -0.151 0.000 1.082 450 I HN 0.147 nan 8.210 nan 0.000 0.420 451 A N 0.587 123.408 122.820 0.002 0.000 1.972 451 A HA -0.208 4.112 4.320 -0.001 0.000 0.219 451 A C 1.864 179.442 177.584 -0.010 0.000 1.169 451 A CA 1.756 53.807 52.037 0.024 0.000 0.635 451 A CB -0.590 18.430 19.000 0.034 0.000 0.810 451 A HN 0.340 nan 8.150 nan 0.000 0.446 452 D N -0.446 119.939 120.400 -0.025 0.000 2.310 452 D HA -0.092 4.547 4.640 -0.001 0.000 0.212 452 D C 2.168 178.441 176.300 -0.045 0.000 0.965 452 D CA 1.690 55.670 54.000 -0.034 0.000 0.879 452 D CB -0.382 40.394 40.800 -0.041 0.000 0.921 452 D HN 0.660 nan 8.370 nan 0.000 0.510 453 T N -1.733 112.797 114.554 -0.041 0.000 2.995 453 T HA -0.045 4.305 4.350 -0.001 0.000 0.269 453 T C 1.815 176.508 174.700 -0.012 0.000 1.091 453 T CA 0.373 62.436 62.100 -0.062 0.000 1.128 453 T CB -0.199 68.639 68.868 -0.050 0.000 0.891 453 T HN 0.036 nan 8.240 nan 0.000 0.492 454 L N -0.262 120.951 121.223 -0.016 0.000 2.591 454 L HA 0.375 4.715 4.340 -0.001 0.000 0.228 454 L C 2.068 178.915 176.870 -0.038 0.000 1.133 454 L CA 0.714 55.528 54.840 -0.044 0.000 0.880 454 L CB 0.023 41.971 42.059 -0.185 0.000 1.033 454 L HN 0.160 nan 8.230 nan 0.000 0.450 455 K N -1.295 119.088 120.400 -0.028 0.000 2.374 455 K HA 0.171 4.491 4.320 -0.001 0.000 0.202 455 K C 0.333 176.927 176.600 -0.010 0.000 1.040 455 K CA -0.084 56.193 56.287 -0.018 0.000 1.085 455 K CB 0.770 33.258 32.500 -0.019 0.000 0.873 455 K HN 0.083 nan 8.250 nan 0.000 0.539 456 V N -1.442 118.462 119.914 -0.017 0.000 3.264 456 V HA 0.323 4.442 4.120 -0.001 0.000 0.304 456 V C 1.174 177.273 176.094 0.007 0.000 1.086 456 V CA -0.039 62.251 62.300 -0.017 0.000 1.090 456 V CB 1.248 33.046 31.823 -0.042 0.000 1.112 456 V HN 0.064 nan 8.190 nan 0.000 0.472 457 A N 0.442 123.269 122.820 0.011 0.000 2.044 457 A HA 0.255 4.574 4.320 -0.001 0.000 0.213 457 A C 0.805 178.414 177.584 0.042 0.000 1.169 457 A CA 1.110 53.165 52.037 0.030 0.000 0.724 457 A CB -0.395 18.618 19.000 0.021 0.000 0.840 457 A HN 1.024 nan 8.150 nan 0.000 0.463 458 D N -2.201 118.213 120.400 0.024 0.000 2.575 458 D HA 0.380 5.020 4.640 -0.001 0.000 0.236 458 D C -0.221 176.083 176.300 0.007 0.000 1.075 458 D CA -0.537 53.478 54.000 0.026 0.000 0.860 458 D CB 1.330 42.139 40.800 0.016 0.000 1.475 458 D HN -0.121 nan 8.370 nan 0.000 0.474 459 D N 0.833 121.247 120.400 0.023 0.000 2.178 459 D HA -0.108 4.532 4.640 -0.001 0.000 0.201 459 D C 1.450 177.739 176.300 -0.018 0.000 0.980 459 D CA 1.049 55.057 54.000 0.014 0.000 0.842 459 D CB 0.065 40.895 40.800 0.049 0.000 0.948 459 D HN 0.406 nan 8.370 nan 0.000 0.472 460 T N -0.042 114.505 114.554 -0.011 0.000 2.821 460 T HA -0.133 4.217 4.350 -0.001 0.000 0.267 460 T C 1.850 176.520 174.700 -0.050 0.000 1.046 460 T CA 0.976 63.064 62.100 -0.019 0.000 1.139 460 T CB 0.051 68.916 68.868 -0.003 0.000 0.871 460 T HN 0.151 nan 8.240 nan 0.000 0.454 461 Q N 0.148 119.914 119.800 -0.057 0.000 2.084 461 Q HA -0.061 4.278 4.340 -0.001 0.000 0.202 461 Q C 2.515 178.424 176.000 -0.152 0.000 0.978 461 Q CA 1.209 56.967 55.803 -0.076 0.000 0.844 461 Q CB -0.025 28.680 28.738 -0.055 0.000 0.898 461 Q HN 0.342 nan 8.270 nan 0.000 0.426 462 R N -0.515 119.869 120.500 -0.193 0.000 2.073 462 R HA -0.112 4.228 4.340 -0.001 0.000 0.234 462 R C 2.258 178.167 176.300 -0.652 0.000 1.134 462 R CA 1.738 57.596 56.100 -0.403 0.000 0.952 462 R CB -0.069 30.056 30.300 -0.291 0.000 0.850 462 R HN 0.138 nan 8.270 nan 0.000 0.433 463 S N 0.525 116.037 115.700 -0.313 0.000 2.402 463 S HA -0.093 4.377 4.470 -0.001 0.000 0.229 463 S C 1.501 176.050 174.600 -0.084 0.000 1.021 463 S CA 1.071 59.192 58.200 -0.132 0.000 0.974 463 S CB -0.047 63.156 63.200 0.004 0.000 0.800 463 S HN 0.423 nan 8.310 nan 0.000 0.484 464 E N 1.084 121.224 120.200 -0.100 0.000 2.106 464 E HA -0.042 4.308 4.350 -0.001 0.000 0.192 464 E C 1.965 178.525 176.600 -0.068 0.000 0.984 464 E CA 0.746 57.113 56.400 -0.056 0.000 0.806 464 E CB -0.286 29.387 29.700 -0.044 0.000 0.750 464 E HN 0.446 nan 8.360 nan 0.000 0.458 465 L N 0.268 121.405 121.223 -0.143 0.000 2.141 465 L HA -0.184 4.156 4.340 -0.001 0.000 0.209 465 L C 2.401 179.256 176.870 -0.026 0.000 1.094 465 L CA 0.868 55.638 54.840 -0.117 0.000 0.763 465 L CB -0.481 41.469 42.059 -0.181 0.000 0.908 465 L HN 0.124 nan 8.230 nan 0.000 0.437 466 Y N 0.164 120.437 120.300 -0.045 0.000 2.181 466 Y HA -0.205 4.351 4.550 0.009 0.000 0.288 466 Y C 2.661 178.546 175.900 -0.026 0.000 1.146 466 Y CA 0.638 58.709 58.100 -0.049 0.000 1.164 466 Y CB -1.178 37.248 38.460 -0.056 0.000 0.982 466 Y HN 0.124 nan 8.280 nan 0.000 0.515 467 A N 0.212 123.111 122.820 0.132 0.000 1.930 467 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 467 A C 2.228 179.857 177.584 0.075 0.000 1.175 467 A CA 1.554 53.641 52.037 0.083 0.000 0.627 467 A CB -0.437 18.593 19.000 0.049 0.000 0.815 467 A HN 0.416 nan 8.150 nan 0.000 0.443 468 K N -0.167 120.267 120.400 0.056 0.000 2.155 468 K HA 0.055 4.375 4.320 -0.001 0.000 0.203 468 K C 2.253 178.903 176.600 0.084 0.000 1.052 468 K CA 0.911 57.231 56.287 0.055 0.000 0.948 468 K CB -0.285 32.232 32.500 0.028 0.000 0.728 468 K HN 0.407 nan 8.250 nan 0.000 0.448 469 A N 2.076 124.941 122.820 0.076 0.000 1.902 469 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 469 A C 1.996 179.751 177.584 0.284 0.000 1.181 469 A CA 1.352 53.451 52.037 0.104 0.000 0.623 469 A CB -0.229 18.705 19.000 -0.110 0.000 0.818 469 A HN 0.171 nan 8.150 nan 0.000 0.443 470 E N -0.050 120.270 120.200 0.199 0.000 2.110 470 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 470 E C 2.178 178.867 176.600 0.149 0.000 0.988 470 E CA 1.389 57.891 56.400 0.169 0.000 0.804 470 E CB -0.313 29.451 29.700 0.106 0.000 0.745 470 E HN 0.798 nan 8.360 nan 0.000 0.458 471 Q N 0.220 120.100 119.800 0.133 0.000 2.167 471 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 471 Q C 2.154 178.239 176.000 0.142 0.000 0.970 471 Q CA 1.153 57.029 55.803 0.121 0.000 0.855 471 Q CB -0.084 28.709 28.738 0.092 0.000 0.911 471 Q HN 0.076 nan 8.270 nan 0.000 0.438 472 Q N 0.945 120.854 119.800 0.182 0.000 2.119 472 Q HA -0.155 4.185 4.340 -0.001 0.000 0.201 472 Q C 1.748 177.872 176.000 0.207 0.000 0.972 472 Q CA 1.107 57.041 55.803 0.219 0.000 0.847 472 Q CB -0.158 28.758 28.738 0.296 0.000 0.903 472 Q HN 0.332 nan 8.270 nan 0.000 0.433 473 L N 0.234 121.552 121.223 0.158 0.000 2.072 473 L HA -0.072 4.268 4.340 -0.001 0.000 0.205 473 L C 1.774 178.595 176.870 -0.081 0.000 1.079 473 L CA 2.256 57.034 54.840 -0.104 0.000 0.752 473 L CB -0.635 41.318 42.059 -0.177 0.000 0.906 473 L HN 0.327 nan 8.230 nan 0.000 0.436 474 D N -0.614 119.810 120.400 0.040 0.000 2.144 474 D HA -0.228 4.412 4.640 -0.001 0.000 0.200 474 D C 2.122 178.481 176.300 0.098 0.000 0.978 474 D CA 1.537 55.598 54.000 0.101 0.000 0.833 474 D CB 0.025 40.954 40.800 0.216 0.000 0.961 474 D HN 0.479 nan 8.370 nan 0.000 0.470 475 K N -0.362 120.103 120.400 0.108 0.000 2.217 475 K HA -0.062 4.258 4.320 -0.001 0.000 0.202 475 K C 1.087 177.732 176.600 0.075 0.000 1.051 475 K CA 1.127 57.473 56.287 0.099 0.000 0.952 475 K CB 0.040 32.602 32.500 0.104 0.000 0.736 475 K HN 0.028 nan 8.250 nan 0.000 0.453 476 D N 1.386 121.835 120.400 0.082 0.000 2.347 476 D HA -0.008 4.632 4.640 -0.001 0.000 0.215 476 D C -0.228 176.084 176.300 0.019 0.000 0.976 476 D CA 0.480 54.537 54.000 0.094 0.000 0.884 476 D CB 0.030 40.978 40.800 0.247 0.000 0.915 476 D HN 0.088 nan 8.370 nan 0.000 0.526 477 S N 0.008 115.686 115.700 -0.037 0.000 3.378 477 S HA -0.262 4.208 4.470 -0.001 0.000 0.365 477 S C 1.432 175.959 174.600 -0.121 0.000 0.951 477 S CA 0.291 58.438 58.200 -0.088 0.000 1.274 477 S CB -1.163 61.982 63.200 -0.093 0.000 0.915 477 S HN 0.500 nan 8.310 nan 0.000 0.513 478 A N 0.464 123.142 122.820 -0.237 0.000 1.902 478 A HA 0.219 4.539 4.320 -0.001 0.000 0.217 478 A C 0.981 178.404 177.584 -0.269 0.000 1.181 478 A CA 1.561 53.391 52.037 -0.345 0.000 0.623 478 A CB -0.412 18.044 19.000 -0.907 0.000 0.818 478 A HN 1.020 nan 8.150 nan 0.000 0.443 479 I N -5.565 114.844 120.570 -0.269 0.000 3.294 479 I HA 0.657 4.826 4.170 -0.001 0.000 0.311 479 I C -0.945 175.162 176.117 -0.017 0.000 1.111 479 I CA -1.303 59.914 61.300 -0.138 0.000 0.976 479 I CB 2.241 40.072 38.000 -0.281 0.000 1.260 479 I HN -0.241 nan 8.210 nan 0.000 0.474 480 V N 2.167 122.166 119.914 0.142 0.000 2.284 480 V HA 0.401 4.520 4.120 -0.001 0.000 0.274 480 V C -2.422 173.814 176.094 0.237 0.000 1.023 480 V CA -1.519 60.902 62.300 0.201 0.000 0.808 480 V CB 0.490 32.532 31.823 0.363 0.000 1.035 480 V HN 0.591 nan 8.190 nan 0.000 0.445 481 P HA 0.164 nan 4.420 nan 0.000 0.267 481 P C 0.489 177.867 177.300 0.129 0.000 1.209 481 P CA 0.384 63.558 63.100 0.124 0.000 0.763 481 P CB 1.458 33.198 31.700 0.067 0.000 0.816 482 V N 3.049 123.000 119.914 0.062 0.000 2.870 482 V HA 0.188 4.308 4.120 -0.001 0.000 0.232 482 V C -0.040 176.041 176.094 -0.022 0.000 1.161 482 V CA 1.065 63.396 62.300 0.052 0.000 1.204 482 V CB -0.508 31.341 31.823 0.044 0.000 1.003 482 V HN 0.549 nan 8.190 nan 0.000 0.499 483 Y N -2.269 117.947 120.300 -0.139 0.000 2.581 483 Y HA 0.723 5.273 4.550 -0.001 0.000 0.337 483 Y C -1.655 174.104 175.900 -0.234 0.000 1.108 483 Y CA -2.529 55.413 58.100 -0.265 0.000 1.033 483 Y CB 0.474 38.813 38.460 -0.201 0.000 1.318 483 Y HN 0.095 nan 8.280 nan 0.000 0.459 484 Y N 1.976 122.468 120.300 0.321 0.000 2.350 484 Y HA 0.401 4.951 4.550 -0.000 0.000 0.340 484 Y C -0.283 175.921 175.900 0.507 0.000 1.006 484 Y CA -0.922 57.378 58.100 0.333 0.000 1.166 484 Y CB 0.059 38.676 38.460 0.263 0.000 1.168 484 Y HN 0.573 nan 8.280 nan 0.000 0.502 485 Y N 1.716 122.319 120.300 0.504 0.000 2.426 485 Y HA 0.294 4.844 4.550 -0.001 0.000 0.344 485 Y C 0.585 176.688 175.900 0.338 0.000 1.256 485 Y CA -0.629 57.743 58.100 0.455 0.000 1.451 485 Y CB 0.434 39.126 38.460 0.386 0.000 1.342 485 Y HN 0.394 nan 8.280 nan 0.000 0.600 486 V N 0.089 120.243 119.914 0.401 0.000 2.732 486 V HA 0.444 4.564 4.120 -0.001 0.000 0.310 486 V C -0.362 175.911 176.094 0.299 0.000 1.053 486 V CA -1.357 61.092 62.300 0.248 0.000 0.957 486 V CB 1.786 33.644 31.823 0.058 0.000 1.018 486 V HN 0.725 nan 8.190 nan 0.000 0.452 487 N N 2.613 121.372 118.700 0.098 0.000 2.521 487 N HA 0.507 5.247 4.740 -0.001 0.000 0.236 487 N C -0.313 175.124 175.510 -0.122 0.000 1.067 487 N CA 0.106 53.027 53.050 -0.214 0.000 0.939 487 N CB 0.715 38.847 38.487 -0.592 0.000 1.201 487 N HN 1.139 nan 8.380 nan 0.000 0.511 488 A N 4.091 126.862 122.820 -0.082 0.000 2.258 488 A HA 0.746 5.065 4.320 -0.001 0.000 0.316 488 A C -0.005 177.514 177.584 -0.108 0.000 1.279 488 A CA -0.664 51.334 52.037 -0.065 0.000 0.876 488 A CB 0.455 19.411 19.000 -0.074 0.000 1.170 488 A HN 0.824 nan 8.150 nan 0.000 0.520 489 R N 1.251 121.680 120.500 -0.118 0.000 2.795 489 R HA 0.805 5.144 4.340 -0.001 0.000 0.268 489 R C -1.833 174.328 176.300 -0.232 0.000 1.041 489 R CA -0.948 55.036 56.100 -0.193 0.000 0.927 489 R CB 0.997 31.148 30.300 -0.247 0.000 1.235 489 R HN 0.374 nan 8.270 nan 0.000 0.463 490 L N 1.301 122.301 121.223 -0.372 0.000 2.305 490 L HA 0.654 4.994 4.340 -0.001 0.000 0.284 490 L C -0.914 175.716 176.870 -0.401 0.000 1.013 490 L CA -1.207 53.325 54.840 -0.514 0.000 0.819 490 L CB 2.033 43.407 42.059 -1.143 0.000 1.227 490 L HN 0.330 nan 8.230 nan 0.000 0.417 491 V N 3.061 122.823 119.914 -0.252 0.000 2.487 491 V HA 0.397 4.517 4.120 -0.001 0.000 0.298 491 V C 0.097 176.061 176.094 -0.215 0.000 1.028 491 V CA -1.109 61.044 62.300 -0.244 0.000 0.860 491 V CB 1.806 33.391 31.823 -0.396 0.000 0.991 491 V HN 0.555 nan 8.190 nan 0.000 0.427 492 K N 5.038 125.207 120.400 -0.384 0.000 2.380 492 K HA 0.185 4.504 4.320 -0.001 0.000 0.267 492 K C -1.619 174.523 176.600 -0.762 0.000 0.990 492 K CA -2.009 53.761 56.287 -0.861 0.000 0.946 492 K CB 0.585 31.989 32.500 -1.828 0.000 0.937 492 K HN 0.280 nan 8.250 nan 0.000 0.491 493 P HA -0.106 nan 4.420 nan 0.000 0.218 493 P C 0.590 177.771 177.300 -0.199 0.000 1.149 493 P CA 1.175 64.096 63.100 -0.298 0.000 0.817 493 P CB -0.047 31.584 31.700 -0.116 0.000 0.785 494 W N -1.747 119.429 121.300 -0.207 0.000 3.345 494 W HA 0.331 4.990 4.660 -0.000 0.000 0.282 494 W C -0.542 175.878 176.519 -0.164 0.000 1.302 494 W CA -0.281 56.945 57.345 -0.199 0.000 1.724 494 W CB -1.228 27.985 29.460 -0.413 0.000 1.104 494 W HN -0.381 nan 8.180 nan 0.000 0.694 495 V N 2.972 122.723 119.914 -0.271 0.000 2.408 495 V HA 0.622 4.741 4.120 -0.001 0.000 0.267 495 V C 0.911 176.827 176.094 -0.297 0.000 1.047 495 V CA -0.210 61.944 62.300 -0.243 0.000 0.937 495 V CB 0.214 31.860 31.823 -0.294 0.000 0.999 495 V HN 0.226 nan 8.190 nan 0.000 0.472 496 G N 2.552 110.996 108.800 -0.594 0.000 2.491 496 G HA2 0.584 4.544 3.960 -0.001 0.000 0.327 496 G HA3 0.584 4.544 3.960 -0.001 0.000 0.327 496 G C 0.830 175.226 174.900 -0.840 0.000 1.189 496 G CA 0.132 44.645 45.100 -0.977 0.000 0.956 496 G HN 1.382 nan 8.290 nan 0.000 0.491 497 G N -1.048 107.537 108.800 -0.358 0.000 2.317 497 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.227 497 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.227 497 G C 0.488 175.413 174.900 0.042 0.000 1.042 497 G CA 0.666 45.759 45.100 -0.012 0.000 0.623 497 G HN 1.236 nan 8.290 nan 0.000 0.509 498 Y N 3.760 123.999 120.300 -0.100 0.000 2.573 498 Y HA 0.409 4.959 4.550 -0.000 0.000 0.346 498 Y C 2.060 177.925 175.900 -0.059 0.000 1.198 498 Y CA 1.036 59.089 58.100 -0.077 0.000 1.627 498 Y CB 0.374 38.767 38.460 -0.112 0.000 1.457 498 Y HN 0.323 nan 8.280 nan 0.000 0.483 499 T N 0.466 114.851 114.554 -0.281 0.000 2.857 499 T HA 0.042 4.392 4.350 -0.001 0.000 0.266 499 T C 1.737 176.182 174.700 -0.425 0.000 1.048 499 T CA 0.963 62.918 62.100 -0.242 0.000 1.139 499 T CB -0.560 68.224 68.868 -0.140 0.000 0.874 499 T HN 1.172 nan 8.240 nan 0.000 0.455 500 G N 1.254 109.567 108.800 -0.811 0.000 2.143 500 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.249 500 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.249 500 G C 0.849 175.549 174.900 -0.333 0.000 0.981 500 G CA 0.402 45.059 45.100 -0.738 0.000 0.665 500 G HN 0.520 nan 8.290 nan 0.000 0.528 501 K N 0.260 120.514 120.400 -0.244 0.000 2.393 501 K HA 0.085 4.405 4.320 -0.001 0.000 0.193 501 K C 0.528 177.061 176.600 -0.111 0.000 1.026 501 K CA 0.149 56.356 56.287 -0.134 0.000 1.064 501 K CB 0.264 32.714 32.500 -0.084 0.000 0.833 501 K HN 0.473 nan 8.250 nan 0.000 0.521 502 D N 2.363 122.682 120.400 -0.135 0.000 2.339 502 D HA 0.038 4.678 4.640 -0.001 0.000 0.256 502 D C -1.600 174.674 176.300 -0.044 0.000 1.214 502 D CA -2.121 51.823 54.000 -0.094 0.000 0.877 502 D CB 1.400 42.152 40.800 -0.081 0.000 1.111 502 D HN -0.089 nan 8.370 nan 0.000 0.478 503 P HA -0.046 nan 4.420 nan 0.000 0.230 503 P C 1.123 178.519 177.300 0.160 0.000 1.158 503 P CA 0.513 63.672 63.100 0.099 0.000 0.769 503 P CB 0.390 32.154 31.700 0.106 0.000 0.807 504 L N -1.152 120.125 121.223 0.089 0.000 2.554 504 L HA 0.130 4.469 4.340 -0.001 0.000 0.225 504 L C 0.528 177.473 176.870 0.124 0.000 1.104 504 L CA 0.491 55.389 54.840 0.097 0.000 0.866 504 L CB -1.099 40.980 42.059 0.033 0.000 1.047 504 L HN 0.044 nan 8.230 nan 0.000 0.468 505 D N 1.106 121.534 120.400 0.048 0.000 2.772 505 D HA -0.202 4.438 4.640 -0.001 0.000 0.233 505 D C 0.264 176.552 176.300 -0.020 0.000 1.143 505 D CA 0.298 54.285 54.000 -0.022 0.000 0.700 505 D CB -0.955 39.789 40.800 -0.093 0.000 1.076 505 D HN 0.098 nan 8.370 nan 0.000 0.430 506 N N 0.946 119.634 118.700 -0.020 0.000 3.103 506 N HA 0.076 4.816 4.740 -0.001 0.000 0.305 506 N C -0.128 175.300 175.510 -0.137 0.000 1.232 506 N CA -0.101 52.897 53.050 -0.086 0.000 1.190 506 N CB -0.083 38.405 38.487 0.002 0.000 1.461 506 N HN 0.312 nan 8.380 nan 0.000 0.538 507 I N 1.880 122.376 120.570 -0.123 0.000 2.556 507 I HA 0.020 4.189 4.170 -0.001 0.000 0.284 507 I C 0.248 176.244 176.117 -0.201 0.000 1.114 507 I CA -0.605 60.670 61.300 -0.042 0.000 1.418 507 I CB -0.551 37.475 38.000 0.045 0.000 1.394 507 I HN 0.182 nan 8.210 nan 0.000 0.552 508 Y N 4.653 124.987 120.300 0.056 0.000 2.335 508 Y HA 0.291 4.840 4.550 -0.001 0.000 0.338 508 Y C 1.161 177.094 175.900 0.055 0.000 0.977 508 Y CA -0.603 57.529 58.100 0.053 0.000 1.114 508 Y CB 1.540 40.037 38.460 0.062 0.000 1.182 508 Y HN 0.291 nan 8.280 nan 0.000 0.463 509 V N 3.317 123.316 119.914 0.143 0.000 2.626 509 V HA -0.269 3.851 4.120 -0.001 0.000 0.252 509 V C 2.197 178.415 176.094 0.206 0.000 1.067 509 V CA 1.987 64.326 62.300 0.065 0.000 1.081 509 V CB -0.429 31.280 31.823 -0.190 0.000 0.686 509 V HN 0.826 nan 8.190 nan 0.000 0.468 510 K N 0.379 120.969 120.400 0.318 0.000 2.360 510 K HA -0.215 4.105 4.320 -0.001 0.000 0.201 510 K C 1.208 177.916 176.600 0.180 0.000 1.046 510 K CA 1.876 58.307 56.287 0.241 0.000 0.940 510 K CB -0.287 32.291 32.500 0.130 0.000 0.748 510 K HN 0.409 nan 8.250 nan 0.000 0.465 511 N N 0.396 119.211 118.700 0.192 0.000 2.236 511 N HA 0.188 4.928 4.740 -0.001 0.000 0.196 511 N C 0.142 175.773 175.510 0.201 0.000 1.114 511 N CA 0.156 53.316 53.050 0.183 0.000 0.859 511 N CB 0.300 38.897 38.487 0.183 0.000 0.982 511 N HN 0.166 nan 8.380 nan 0.000 0.493 512 L N 0.039 121.361 121.223 0.165 0.000 2.397 512 L HA 0.519 4.858 4.340 -0.001 0.000 0.266 512 L C -0.867 176.102 176.870 0.165 0.000 1.040 512 L CA -1.218 53.659 54.840 0.061 0.000 0.800 512 L CB 0.924 42.974 42.059 -0.015 0.000 1.324 512 L HN 0.079 nan 8.230 nan 0.000 0.469 513 Y N -1.358 118.990 120.300 0.081 0.000 2.465 513 Y HA 0.492 5.042 4.550 -0.001 0.000 0.323 513 Y C -1.305 174.656 175.900 0.103 0.000 1.191 513 Y CA -1.451 56.700 58.100 0.085 0.000 1.082 513 Y CB 0.364 38.869 38.460 0.075 0.000 1.334 513 Y HN 0.142 nan 8.280 nan 0.000 0.449 514 I N 5.063 125.780 120.570 0.245 0.000 2.352 514 I HA 0.284 4.454 4.170 -0.001 0.000 0.290 514 I C 0.442 176.745 176.117 0.310 0.000 1.036 514 I CA -0.889 60.561 61.300 0.250 0.000 1.336 514 I CB 0.328 38.471 38.000 0.239 0.000 1.407 514 I HN 0.654 nan 8.210 nan 0.000 0.497 515 I N 4.863 125.627 120.570 0.324 0.000 2.638 515 I HA 0.083 4.252 4.170 -0.001 0.000 0.286 515 I C 0.849 177.123 176.117 0.261 0.000 1.088 515 I CA -0.748 60.731 61.300 0.298 0.000 1.397 515 I CB 0.379 38.550 38.000 0.285 0.000 1.414 515 I HN 0.451 nan 8.210 nan 0.000 0.566 516 K N 6.272 126.776 120.400 0.172 0.000 2.491 516 K HA -0.026 4.294 4.320 -0.001 0.000 0.279 516 K C -0.289 176.388 176.600 0.127 0.000 1.026 516 K CA 0.786 57.131 56.287 0.097 0.000 1.070 516 K CB 0.092 32.625 32.500 0.055 0.000 0.887 516 K HN 0.714 nan 8.250 nan 0.000 0.481 517 H N 0.000 119.003 119.070 -0.111 0.000 2.539 517 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 517 H CA 0.000 55.949 56.048 -0.165 0.000 1.023 517 H CB 0.000 29.608 29.762 -0.256 0.000 1.292 517 H HN 0.000 nan 8.280 nan 0.000 0.496