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 1b3l_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADVPAGVQLA DKQTLVRNNG SEVQSLDPHK IEGVPESNVS RDLFEGLLIS DATA SEQUENCE DVEGHPSPGV AEKWENKDFK VWTFHLRENA KWSDGTPVTA HDFVYSWQRL DATA SEQUENCE ADPNTASPYA SYLQYGHIAN IDDIIAGKKP ATDLGVKALD DHTFEVTLSE DATA SEQUENCE PVPYFYKLLV HPSVSPVPKS AVEKFGDKWT QPANIVTNGA YKLKNWVVNE DATA SEQUENCE RIVLERNPQY WDNAKTVINQ VTYLPISSEV TDVNRYRSGE IDMTYNNMPI DATA SEQUENCE ELFQKLKKEI PNEVRVDPYL cTYYYEINNQ KAPFNDVRVR TALKLALDRD DATA SEQUENCE IIVNKVKNQG DLPAYSYTPP YTDGAKLVEP EWFKWSQQKR NEEAKKLLAE DATA SEQUENCE AGFTADKPLT FDLLYNTSDL HKKLAIAVAS IWKKNLGVNV NLENQEWKTF DATA SEQUENCE LDTRHQGTFD VARAGWcADY NEPTSFLNTM LSDSSNNTAH YKSPAFDKLI DATA SEQUENCE ADTLKVADDT QRSELYAKAE QQLDKDSAIV PVYYYVNARL VKPWVGGYTG DATA SEQUENCE KDPLDNIYVK NLYIIKH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.623 177.584 0.064 0.000 1.274 1 A CA 0.000 52.120 52.037 0.138 0.000 0.836 1 A CB 0.000 19.145 19.000 0.241 0.000 0.831 2 D N 1.204 121.647 120.400 0.071 0.000 2.443 2 D HA 0.432 5.072 4.640 -0.000 0.000 0.281 2 D C -0.439 175.835 176.300 -0.043 0.000 1.210 2 D CA 0.035 54.047 54.000 0.020 0.000 0.875 2 D CB 1.253 42.083 40.800 0.049 0.000 1.125 2 D HN 0.390 nan 8.370 nan 0.000 0.503 3 V N 2.449 122.248 119.914 -0.191 0.000 2.585 3 V HA 0.171 4.291 4.120 -0.000 0.000 0.296 3 V C -1.773 174.214 176.094 -0.178 0.000 1.035 3 V CA -1.077 60.985 62.300 -0.397 0.000 1.084 3 V CB 0.040 31.528 31.823 -0.559 0.000 0.953 3 V HN 0.277 nan 8.190 nan 0.000 0.483 4 P HA 0.315 nan 4.420 nan 0.000 0.275 4 P C -0.113 177.167 177.300 -0.034 0.000 1.276 4 P CA -0.152 62.932 63.100 -0.027 0.000 0.782 4 P CB 0.455 32.176 31.700 0.035 0.000 0.851 5 A N 3.602 126.406 122.820 -0.026 0.000 2.550 5 A HA 0.365 4.685 4.320 -0.000 0.000 0.263 5 A C 1.384 178.964 177.584 -0.006 0.000 1.065 5 A CA 0.836 52.861 52.037 -0.020 0.000 0.786 5 A CB -1.421 17.572 19.000 -0.011 0.000 0.985 5 A HN 0.927 nan 8.150 nan 0.000 0.518 6 G N 1.164 109.961 108.800 -0.006 0.000 2.189 6 G HA2 0.137 4.097 3.960 -0.000 0.000 0.113 6 G HA3 0.137 4.097 3.960 -0.000 0.000 0.113 6 G C -0.389 174.523 174.900 0.020 0.000 1.038 6 G CA -0.178 44.927 45.100 0.009 0.000 0.704 6 G HN 1.489 nan 8.290 nan 0.000 0.490 7 V N 0.608 120.529 119.914 0.012 0.000 2.638 7 V HA 0.499 4.619 4.120 -0.000 0.000 0.306 7 V C 0.048 176.162 176.094 0.032 0.000 1.052 7 V CA -0.869 61.454 62.300 0.037 0.000 0.885 7 V CB 1.918 33.762 31.823 0.035 0.000 0.999 7 V HN 0.384 nan 8.190 nan 0.000 0.424 8 Q N 4.544 124.381 119.800 0.061 0.000 2.322 8 Q HA 0.543 4.882 4.340 -0.000 0.000 0.256 8 Q C -0.984 175.065 176.000 0.083 0.000 0.960 8 Q CA -0.332 55.502 55.803 0.052 0.000 0.934 8 Q CB 1.602 30.367 28.738 0.045 0.000 1.200 8 Q HN 0.580 nan 8.270 nan 0.000 0.435 9 L N 1.997 123.256 121.223 0.060 0.000 2.331 9 L HA 0.442 4.782 4.340 -0.000 0.000 0.278 9 L C 0.659 177.566 176.870 0.062 0.000 1.106 9 L CA -0.675 54.218 54.840 0.088 0.000 0.824 9 L CB 0.571 42.662 42.059 0.053 0.000 1.142 9 L HN 0.645 nan 8.230 nan 0.000 0.443 10 A N 2.339 125.205 122.820 0.078 0.000 2.433 10 A HA -0.023 4.297 4.320 -0.000 0.000 0.250 10 A C 0.938 178.518 177.584 -0.005 0.000 1.113 10 A CA 0.044 52.086 52.037 0.007 0.000 0.794 10 A CB 0.150 19.148 19.000 -0.004 0.000 1.067 10 A HN 0.909 nan 8.150 nan 0.000 0.510 11 D N -0.918 119.455 120.400 -0.045 0.000 2.240 11 D HA 0.023 4.663 4.640 -0.000 0.000 0.206 11 D C 0.228 176.516 176.300 -0.020 0.000 0.963 11 D CA 0.793 54.775 54.000 -0.031 0.000 0.863 11 D CB 0.226 40.999 40.800 -0.045 0.000 0.973 11 D HN 0.455 nan 8.370 nan 0.000 0.501 12 K N 1.659 122.040 120.400 -0.033 0.000 2.264 12 K HA 0.109 4.429 4.320 -0.000 0.000 0.277 12 K C -0.468 176.142 176.600 0.017 0.000 1.067 12 K CA -0.320 55.958 56.287 -0.015 0.000 0.900 12 K CB 0.858 33.337 32.500 -0.036 0.000 1.124 12 K HN -0.183 nan 8.250 nan 0.000 0.469 13 Q N 3.163 122.986 119.800 0.038 0.000 2.963 13 Q HA 0.089 4.428 4.340 -0.000 0.000 0.262 13 Q C -0.416 175.622 176.000 0.064 0.000 1.318 13 Q CA -0.100 55.744 55.803 0.069 0.000 1.089 13 Q CB 0.806 29.595 28.738 0.085 0.000 1.424 13 Q HN 0.692 nan 8.270 nan 0.000 0.560 14 T N -1.592 112.993 114.554 0.051 0.000 2.924 14 T HA 0.806 5.156 4.350 -0.000 0.000 0.291 14 T C -0.620 174.098 174.700 0.031 0.000 1.045 14 T CA -0.933 61.185 62.100 0.030 0.000 1.015 14 T CB 1.908 70.785 68.868 0.015 0.000 1.103 14 T HN 0.267 nan 8.240 nan 0.000 0.496 15 L N 1.730 122.941 121.223 -0.019 0.000 2.526 15 L HA 0.715 5.055 4.340 -0.000 0.000 0.263 15 L C -1.711 175.089 176.870 -0.115 0.000 0.943 15 L CA -0.613 54.201 54.840 -0.043 0.000 0.859 15 L CB 2.181 44.194 42.059 -0.077 0.000 1.313 15 L HN 0.711 nan 8.230 nan 0.000 0.406 16 V N 4.780 124.644 119.914 -0.082 0.000 2.417 16 V HA 0.648 4.768 4.120 -0.000 0.000 0.291 16 V C -0.097 175.911 176.094 -0.144 0.000 1.024 16 V CA -0.537 61.695 62.300 -0.114 0.000 0.861 16 V CB 1.497 33.292 31.823 -0.046 0.000 0.985 16 V HN 0.717 nan 8.190 nan 0.000 0.436 17 R N 2.723 123.081 120.500 -0.236 0.000 2.561 17 R HA 0.423 4.763 4.340 -0.000 0.000 0.297 17 R C -0.725 175.523 176.300 -0.087 0.000 0.969 17 R CA -0.819 55.157 56.100 -0.207 0.000 0.879 17 R CB 2.008 32.060 30.300 -0.413 0.000 1.178 17 R HN 0.765 nan 8.270 nan 0.000 0.445 18 N N 0.849 119.542 118.700 -0.011 0.000 2.529 18 N HA 0.029 4.768 4.740 -0.000 0.000 0.278 18 N C 0.055 175.606 175.510 0.069 0.000 1.146 18 N CA 0.040 53.103 53.050 0.021 0.000 0.980 18 N CB 0.875 39.376 38.487 0.023 0.000 1.124 18 N HN 0.439 nan 8.380 nan 0.000 0.458 19 N N 1.508 120.184 118.700 -0.040 0.000 2.187 19 N HA 0.214 4.954 4.740 -0.000 0.000 0.212 19 N C 0.774 175.821 175.510 -0.772 0.000 1.152 19 N CA 0.624 53.570 53.050 -0.174 0.000 0.872 19 N CB 0.228 38.656 38.487 -0.098 0.000 1.025 19 N HN 0.781 nan 8.380 nan 0.000 0.514 20 G N -0.889 107.423 108.800 -0.814 0.000 2.347 20 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.247 20 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.247 20 G C 0.245 174.764 174.900 -0.636 0.000 1.037 20 G CA 0.586 45.048 45.100 -1.063 0.000 0.622 20 G HN 0.545 nan 8.290 nan 0.000 0.521 21 S N -1.243 114.148 115.700 -0.514 0.000 2.636 21 S HA 0.488 4.958 4.470 -0.000 0.000 0.266 21 S C -1.557 172.943 174.600 -0.166 0.000 1.147 21 S CA 0.152 58.162 58.200 -0.317 0.000 0.815 21 S CB 1.592 64.482 63.200 -0.516 0.000 1.119 21 S HN 0.821 nan 8.310 nan 0.000 0.470 22 E N 1.885 122.078 120.200 -0.012 0.000 2.223 22 E HA 0.394 4.744 4.350 -0.000 0.000 0.282 22 E C 0.198 176.886 176.600 0.146 0.000 1.046 22 E CA -0.526 55.924 56.400 0.084 0.000 0.857 22 E CB 0.568 30.351 29.700 0.138 0.000 1.055 22 E HN 0.537 nan 8.360 nan 0.000 0.409 23 V N 2.752 122.720 119.914 0.090 0.000 3.178 23 V HA -0.075 4.045 4.120 -0.000 0.000 0.306 23 V C 1.001 177.215 176.094 0.200 0.000 1.107 23 V CA 0.202 62.569 62.300 0.112 0.000 1.195 23 V CB 0.721 32.499 31.823 -0.075 0.000 0.993 23 V HN 0.868 nan 8.190 nan 0.000 0.493 24 Q N 1.669 121.588 119.800 0.199 0.000 2.167 24 Q HA 0.109 4.449 4.340 -0.000 0.000 0.202 24 Q C 1.004 177.083 176.000 0.133 0.000 0.970 24 Q CA 1.480 57.370 55.803 0.145 0.000 0.855 24 Q CB 0.192 28.986 28.738 0.092 0.000 0.911 24 Q HN 0.963 nan 8.270 nan 0.000 0.438 25 S N -2.253 113.497 115.700 0.083 0.000 2.645 25 S HA 0.259 4.729 4.470 -0.000 0.000 0.268 25 S C -0.935 173.599 174.600 -0.110 0.000 1.110 25 S CA -0.755 57.479 58.200 0.056 0.000 0.823 25 S CB 0.177 63.406 63.200 0.048 0.000 1.091 25 S HN 0.168 nan 8.310 nan 0.000 0.466 26 L N 1.252 122.364 121.223 -0.185 0.000 2.664 26 L HA 0.352 4.692 4.340 -0.000 0.000 0.233 26 L C 0.186 176.953 176.870 -0.172 0.000 1.113 26 L CA 0.009 54.695 54.840 -0.257 0.000 0.896 26 L CB 0.228 42.041 42.059 -0.410 0.000 1.163 26 L HN 0.597 nan 8.230 nan 0.000 0.497 27 D N 1.668 121.965 120.400 -0.170 0.000 2.339 27 D HA 0.075 4.715 4.640 -0.000 0.000 0.256 27 D C -1.618 174.656 176.300 -0.042 0.000 1.214 27 D CA -1.991 51.969 54.000 -0.065 0.000 0.877 27 D CB 1.693 42.550 40.800 0.096 0.000 1.111 27 D HN -0.083 nan 8.370 nan 0.000 0.478 28 P HA -0.108 nan 4.420 nan 0.000 0.223 28 P C 0.431 177.699 177.300 -0.053 0.000 1.144 28 P CA 1.198 64.195 63.100 -0.171 0.000 0.783 28 P CB -0.022 31.504 31.700 -0.290 0.000 0.771 29 H N -1.044 118.033 119.070 0.012 0.000 2.539 29 H HA 0.189 4.745 4.556 -0.000 0.000 0.267 29 H C 1.216 176.569 175.328 0.042 0.000 0.982 29 H CA 0.052 56.110 56.048 0.018 0.000 1.146 29 H CB 0.292 30.066 29.762 0.019 0.000 1.382 29 H HN 0.026 nan 8.280 nan 0.000 0.577 30 K N 1.068 121.554 120.400 0.143 0.000 2.413 30 K HA 0.186 4.505 4.320 -0.000 0.000 0.204 30 K C 0.233 176.882 176.600 0.083 0.000 1.041 30 K CA 0.050 56.398 56.287 0.101 0.000 1.082 30 K CB 1.094 33.648 32.500 0.090 0.000 0.871 30 K HN 0.360 nan 8.250 nan 0.000 0.535 31 I N -1.263 119.362 120.570 0.092 0.000 2.707 31 I HA 0.299 4.468 4.170 -0.000 0.000 0.309 31 I C 0.600 176.844 176.117 0.212 0.000 1.001 31 I CA -0.537 60.822 61.300 0.099 0.000 1.129 31 I CB 1.661 39.680 38.000 0.032 0.000 1.308 31 I HN 0.010 nan 8.210 nan 0.000 0.466 32 E N 2.497 122.838 120.200 0.235 0.000 2.679 32 E HA 0.289 4.638 4.350 -0.000 0.000 0.221 32 E C 0.366 177.165 176.600 0.333 0.000 0.928 32 E CA -0.320 56.329 56.400 0.416 0.000 1.296 32 E CB 0.643 30.537 29.700 0.322 0.000 1.235 32 E HN 0.822 nan 8.360 nan 0.000 0.622 33 G N 0.724 109.699 108.800 0.292 0.000 2.613 33 G HA2 0.364 4.324 3.960 -0.000 0.000 0.303 33 G HA3 0.364 4.324 3.960 -0.000 0.000 0.303 33 G C 0.789 175.797 174.900 0.181 0.000 1.312 33 G CA -0.357 44.966 45.100 0.372 0.000 1.036 33 G HN -0.033 nan 8.290 nan 0.000 0.513 34 V N 1.306 121.317 119.914 0.163 0.000 2.358 34 V HA -0.057 4.063 4.120 -0.000 0.000 0.246 34 V C -0.129 175.979 176.094 0.022 0.000 1.047 34 V CA 2.048 64.381 62.300 0.056 0.000 1.035 34 V CB -0.731 31.136 31.823 0.074 0.000 0.658 34 V HN 0.516 nan 8.190 nan 0.000 0.452 35 P HA -0.120 nan 4.420 nan 0.000 0.214 35 P C 1.451 178.667 177.300 -0.140 0.000 1.162 35 P CA 1.333 64.340 63.100 -0.155 0.000 0.879 35 P CB -0.004 31.500 31.700 -0.325 0.000 0.786 36 E N -0.080 120.098 120.200 -0.037 0.000 2.070 36 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 36 E C 2.202 178.718 176.600 -0.140 0.000 1.004 36 E CA 1.756 58.117 56.400 -0.066 0.000 0.805 36 E CB -1.286 28.430 29.700 0.027 0.000 0.744 36 E HN 0.179 nan 8.360 nan 0.000 0.451 37 S N 0.629 116.252 115.700 -0.127 0.000 2.383 37 S HA -0.103 4.367 4.470 -0.000 0.000 0.227 37 S C 1.624 176.096 174.600 -0.212 0.000 1.026 37 S CA 0.832 58.921 58.200 -0.185 0.000 0.981 37 S CB -0.307 62.780 63.200 -0.188 0.000 0.818 37 S HN 0.238 nan 8.310 nan 0.000 0.472 38 N N 1.591 120.163 118.700 -0.212 0.000 2.018 38 N HA -0.099 4.641 4.740 -0.000 0.000 0.196 38 N C 1.782 177.044 175.510 -0.412 0.000 1.043 38 N CA 1.320 54.218 53.050 -0.254 0.000 0.856 38 N CB -0.879 37.478 38.487 -0.216 0.000 1.042 38 N HN 0.222 nan 8.380 nan 0.000 0.423 39 V N 0.442 119.999 119.914 -0.594 0.000 2.358 39 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 39 V C 2.501 178.408 176.094 -0.311 0.000 1.047 39 V CA 1.566 63.487 62.300 -0.632 0.000 1.035 39 V CB -0.806 30.617 31.823 -0.667 0.000 0.658 39 V HN 0.303 nan 8.190 nan 0.000 0.452 40 S N -0.504 115.072 115.700 -0.207 0.000 2.372 40 S HA -0.285 4.185 4.470 -0.000 0.000 0.227 40 S C 2.190 176.779 174.600 -0.018 0.000 1.044 40 S CA 1.892 60.065 58.200 -0.046 0.000 1.050 40 S CB -0.312 62.858 63.200 -0.050 0.000 0.901 40 S HN 0.518 nan 8.310 nan 0.000 0.447 41 R N 0.246 120.695 120.500 -0.085 0.000 2.152 41 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 41 R C 1.560 177.905 176.300 0.075 0.000 1.117 41 R CA 1.486 57.566 56.100 -0.034 0.000 0.981 41 R CB -0.240 29.869 30.300 -0.318 0.000 0.870 41 R HN 0.434 nan 8.270 nan 0.000 0.451 42 D N -0.031 120.367 120.400 -0.003 0.000 2.249 42 D HA -0.027 4.612 4.640 -0.000 0.000 0.205 42 D C 1.818 178.112 176.300 -0.011 0.000 0.962 42 D CA 0.843 54.882 54.000 0.066 0.000 0.860 42 D CB 0.238 41.044 40.800 0.011 0.000 0.955 42 D HN 0.200 nan 8.370 nan 0.000 0.505 43 L N -1.176 119.947 121.223 -0.167 0.000 2.221 43 L HA 0.118 4.458 4.340 -0.000 0.000 0.202 43 L C 0.158 176.658 176.870 -0.618 0.000 1.074 43 L CA 0.483 55.050 54.840 -0.455 0.000 0.795 43 L CB 0.098 41.718 42.059 -0.732 0.000 0.960 43 L HN -0.165 nan 8.230 nan 0.000 0.458 44 F N -0.387 119.593 119.950 0.051 0.000 2.520 44 F HA 0.446 4.973 4.527 -0.000 0.000 0.322 44 F C -0.007 175.838 175.800 0.075 0.000 1.103 44 F CA -0.949 57.095 58.000 0.074 0.000 0.926 44 F CB 1.575 40.636 39.000 0.101 0.000 1.154 44 F HN -0.191 nan 8.300 nan 0.000 0.453 45 E N 1.310 121.660 120.200 0.250 0.000 2.199 45 E HA 0.616 4.966 4.350 -0.000 0.000 0.265 45 E C -0.241 176.537 176.600 0.297 0.000 0.882 45 E CA -0.531 56.018 56.400 0.249 0.000 0.759 45 E CB 1.608 31.462 29.700 0.258 0.000 1.148 45 E HN 0.829 nan 8.360 nan 0.000 0.412 46 G N 2.889 111.879 108.800 0.317 0.000 2.606 46 G HA2 0.181 4.141 3.960 -0.000 0.000 0.262 46 G HA3 0.181 4.141 3.960 -0.000 0.000 0.262 46 G C 0.894 175.968 174.900 0.291 0.000 1.394 46 G CA -0.510 44.844 45.100 0.423 0.000 1.044 46 G HN 0.580 nan 8.290 nan 0.000 0.553 47 L N -1.153 120.117 121.223 0.078 0.000 1.956 47 L HA -0.039 4.301 4.340 -0.000 0.000 0.216 47 L C 0.605 177.484 176.870 0.016 0.000 1.073 47 L CA 0.971 55.718 54.840 -0.153 0.000 0.762 47 L CB -0.648 41.116 42.059 -0.491 0.000 0.889 47 L HN 0.128 nan 8.230 nan 0.000 0.433 48 L N -1.253 119.977 121.223 0.010 0.000 2.322 48 L HA 0.540 4.880 4.340 -0.000 0.000 0.269 48 L C -0.250 176.706 176.870 0.143 0.000 1.012 48 L CA -0.402 54.473 54.840 0.059 0.000 0.815 48 L CB 1.716 43.724 42.059 -0.085 0.000 1.295 48 L HN 0.027 nan 8.230 nan 0.000 0.438 49 I N -3.205 117.472 120.570 0.178 0.000 3.145 49 I HA 0.716 4.886 4.170 -0.000 0.000 0.313 49 I C -0.502 175.743 176.117 0.212 0.000 1.122 49 I CA -0.731 60.682 61.300 0.189 0.000 0.987 49 I CB 2.256 40.254 38.000 -0.004 0.000 1.236 49 I HN 0.320 nan 8.210 nan 0.000 0.453 50 S N 1.653 117.540 115.700 0.313 0.000 2.525 50 S HA 0.296 4.766 4.470 -0.000 0.000 0.278 50 S C -0.512 174.220 174.600 0.219 0.000 1.234 50 S CA -0.659 57.712 58.200 0.286 0.000 1.058 50 S CB 0.999 64.383 63.200 0.307 0.000 0.983 50 S HN 0.811 nan 8.310 nan 0.000 0.495 51 D N 1.425 121.927 120.400 0.171 0.000 2.206 51 D HA 0.038 4.677 4.640 -0.000 0.000 0.272 51 D C 1.095 177.458 176.300 0.104 0.000 1.196 51 D CA -0.487 53.589 54.000 0.125 0.000 1.012 51 D CB -0.359 40.524 40.800 0.138 0.000 1.139 51 D HN 0.191 nan 8.370 nan 0.000 0.522 52 V N -1.124 118.828 119.914 0.064 0.000 3.406 52 V HA -0.004 4.116 4.120 -0.000 0.000 0.263 52 V C 1.538 177.603 176.094 -0.049 0.000 1.172 52 V CA 1.121 63.440 62.300 0.032 0.000 1.140 52 V CB -0.660 31.191 31.823 0.046 0.000 0.784 52 V HN 0.481 nan 8.190 nan 0.000 0.467 53 E N -0.639 119.499 120.200 -0.103 0.000 2.501 53 E HA 0.276 4.626 4.350 -0.000 0.000 0.200 53 E C 1.488 177.858 176.600 -0.383 0.000 1.016 53 E CA 0.537 56.787 56.400 -0.249 0.000 0.921 53 E CB 0.356 29.876 29.700 -0.300 0.000 1.034 53 E HN 0.497 nan 8.360 nan 0.000 0.468 54 G N 1.013 109.703 108.800 -0.183 0.000 2.184 54 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.264 54 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.264 54 G C -0.160 174.734 174.900 -0.011 0.000 0.975 54 G CA 0.711 45.766 45.100 -0.075 0.000 0.642 54 G HN 0.510 nan 8.290 nan 0.000 0.536 55 H N 1.079 120.238 119.070 0.149 0.000 2.511 55 H HA 0.476 5.032 4.556 -0.000 0.000 0.346 55 H C -2.235 173.225 175.328 0.221 0.000 1.128 55 H CA -1.881 54.276 56.048 0.183 0.000 1.342 55 H CB 0.760 30.634 29.762 0.188 0.000 1.470 55 H HN 0.114 nan 8.280 nan 0.000 0.546 56 P HA 0.005 nan 4.420 nan 0.000 0.264 56 P C -0.769 176.781 177.300 0.417 0.000 1.193 56 P CA 0.149 63.467 63.100 0.364 0.000 0.763 56 P CB 0.769 32.721 31.700 0.420 0.000 0.810 57 S N 2.416 118.332 115.700 0.360 0.000 2.550 57 S HA 0.617 5.087 4.470 -0.000 0.000 0.270 57 S C -3.174 171.674 174.600 0.414 0.000 1.145 57 S CA -2.087 56.367 58.200 0.424 0.000 0.852 57 S CB 1.275 64.664 63.200 0.315 0.000 1.119 57 S HN 0.095 nan 8.310 nan 0.000 0.465 58 P HA 0.115 nan 4.420 nan 0.000 0.259 58 P C 0.546 178.057 177.300 0.352 0.000 1.155 58 P CA 0.784 64.175 63.100 0.485 0.000 0.759 58 P CB -0.047 31.857 31.700 0.338 0.000 0.753 59 G N 1.964 110.944 108.800 0.300 0.000 2.694 59 G HA2 0.137 4.097 3.960 -0.000 0.000 0.212 59 G HA3 0.137 4.097 3.960 -0.000 0.000 0.212 59 G C 1.048 176.107 174.900 0.265 0.000 2.030 59 G CA -0.193 45.111 45.100 0.340 0.000 0.731 59 G HN 0.283 nan 8.290 nan 0.000 0.795 60 V N 1.855 121.891 119.914 0.203 0.000 2.667 60 V HA 0.263 4.383 4.120 -0.000 0.000 0.252 60 V C 1.663 177.747 176.094 -0.016 0.000 1.065 60 V CA 1.241 63.585 62.300 0.072 0.000 1.083 60 V CB -0.484 31.445 31.823 0.175 0.000 0.692 60 V HN 0.568 nan 8.190 nan 0.000 0.468 61 A N 0.751 123.615 122.820 0.073 0.000 2.320 61 A HA 0.371 4.691 4.320 -0.000 0.000 0.287 61 A C 1.176 178.903 177.584 0.237 0.000 1.181 61 A CA -0.235 51.914 52.037 0.186 0.000 0.831 61 A CB 0.306 19.532 19.000 0.377 0.000 1.102 61 A HN 0.605 nan 8.150 nan 0.000 0.513 62 E N 1.992 122.279 120.200 0.145 0.000 2.230 62 E HA 0.091 4.441 4.350 -0.000 0.000 0.192 62 E C 0.339 177.008 176.600 0.114 0.000 0.987 62 E CA 0.939 57.381 56.400 0.070 0.000 0.841 62 E CB -0.175 29.492 29.700 -0.054 0.000 0.783 62 E HN 0.596 nan 8.360 nan 0.000 0.481 63 K N -0.369 120.151 120.400 0.199 0.000 2.579 63 K HA 0.473 4.792 4.320 -0.000 0.000 0.284 63 K C -2.020 174.724 176.600 0.240 0.000 0.990 63 K CA -0.877 55.412 56.287 0.003 0.000 0.880 63 K CB 0.677 33.113 32.500 -0.106 0.000 1.488 63 K HN 0.197 nan 8.250 nan 0.000 0.425 64 W N 0.113 121.442 121.300 0.048 0.000 3.025 64 W HA 0.764 5.424 4.660 -0.000 0.000 0.343 64 W C -1.416 175.005 176.519 -0.164 0.000 1.246 64 W CA -0.582 56.663 57.345 -0.167 0.000 1.178 64 W CB 0.964 30.284 29.460 -0.234 0.000 1.463 64 W HN 0.917 nan 8.180 nan 0.000 0.578 65 E N 1.056 121.219 120.200 -0.061 0.000 2.437 65 E HA 0.536 4.886 4.350 -0.000 0.000 0.280 65 E C -1.690 174.706 176.600 -0.340 0.000 1.044 65 E CA -1.067 55.237 56.400 -0.160 0.000 0.826 65 E CB 2.245 31.860 29.700 -0.142 0.000 1.358 65 E HN 0.695 nan 8.360 nan 0.000 0.459 66 N N -0.173 118.208 118.700 -0.531 0.000 2.416 66 N HA 0.448 5.187 4.740 -0.000 0.000 0.276 66 N C -1.438 173.730 175.510 -0.570 0.000 1.261 66 N CA -0.974 51.598 53.050 -0.798 0.000 0.790 66 N CB 2.230 39.765 38.487 -1.586 0.000 1.554 66 N HN 0.237 nan 8.380 nan 0.000 0.481 67 K N 0.821 120.926 120.400 -0.491 0.000 2.483 67 K HA 0.288 4.608 4.320 -0.000 0.000 0.256 67 K C -1.028 175.368 176.600 -0.340 0.000 0.961 67 K CA -0.175 55.898 56.287 -0.357 0.000 0.873 67 K CB -0.194 32.167 32.500 -0.231 0.000 1.107 67 K HN 0.809 nan 8.250 nan 0.000 0.432 68 D N 3.872 124.047 120.400 -0.376 0.000 3.090 68 D HA -0.223 4.417 4.640 -0.000 0.000 0.215 68 D C -0.379 175.845 176.300 -0.126 0.000 1.140 68 D CA 0.779 54.630 54.000 -0.248 0.000 0.937 68 D CB -0.915 39.813 40.800 -0.119 0.000 1.108 68 D HN 0.662 nan 8.370 nan 0.000 0.420 69 F N -1.485 118.345 119.950 -0.199 0.000 3.048 69 F HA -0.297 4.229 4.527 -0.000 0.000 0.287 69 F C 1.611 177.445 175.800 0.056 0.000 0.796 69 F CA 1.573 59.516 58.000 -0.096 0.000 1.111 69 F CB -1.999 37.064 39.000 0.106 0.000 1.320 69 F HN 0.174 nan 8.300 nan 0.000 0.430 70 K N -1.122 119.299 120.400 0.036 0.000 2.436 70 K HA 0.390 4.710 4.320 -0.000 0.000 0.198 70 K C 0.030 176.650 176.600 0.034 0.000 1.174 70 K CA 0.532 56.864 56.287 0.075 0.000 0.951 70 K CB 1.276 33.788 32.500 0.021 0.000 1.040 70 K HN -0.011 nan 8.250 nan 0.000 0.536 71 V N 1.597 121.446 119.914 -0.109 0.000 2.407 71 V HA 0.292 4.412 4.120 -0.000 0.000 0.291 71 V C -1.501 174.491 176.094 -0.169 0.000 1.018 71 V CA -0.746 61.505 62.300 -0.082 0.000 0.842 71 V CB 0.865 32.625 31.823 -0.104 0.000 0.996 71 V HN 0.153 nan 8.190 nan 0.000 0.426 72 W N 2.351 123.577 121.300 -0.124 0.000 2.475 72 W HA 0.664 5.324 4.660 -0.000 0.000 0.317 72 W C 0.184 176.538 176.519 -0.276 0.000 1.046 72 W CA -0.401 56.854 57.345 -0.150 0.000 1.215 72 W CB 2.101 31.598 29.460 0.062 0.000 1.335 72 W HN 0.361 nan 8.180 nan 0.000 0.471 73 T N 4.375 118.750 114.554 -0.299 0.000 2.786 73 T HA 0.477 4.827 4.350 -0.000 0.000 0.283 73 T C -1.073 173.252 174.700 -0.625 0.000 0.992 73 T CA -0.504 61.394 62.100 -0.338 0.000 0.954 73 T CB 0.226 68.947 68.868 -0.245 0.000 0.934 73 T HN -0.036 nan 8.240 nan 0.000 0.440 74 F N 3.080 122.948 119.950 -0.138 0.000 2.415 74 F HA 0.344 4.871 4.527 -0.000 0.000 0.348 74 F C 0.962 176.608 175.800 -0.256 0.000 1.119 74 F CA -0.994 56.956 58.000 -0.084 0.000 1.069 74 F CB 0.923 39.961 39.000 0.064 0.000 1.124 74 F HN 0.481 nan 8.300 nan 0.000 0.472 75 H N 5.306 124.527 119.070 0.251 0.000 2.640 75 H HA 0.338 4.893 4.556 -0.000 0.000 0.297 75 H C -0.001 175.414 175.328 0.145 0.000 1.073 75 H CA -0.384 55.755 56.048 0.153 0.000 1.305 75 H CB 0.677 30.478 29.762 0.065 0.000 1.404 75 H HN 0.464 nan 8.280 nan 0.000 0.459 76 L N 3.249 124.599 121.223 0.212 0.000 2.418 76 L HA 0.338 4.678 4.340 -0.000 0.000 0.265 76 L C 1.177 178.069 176.870 0.036 0.000 1.143 76 L CA -0.779 54.136 54.840 0.126 0.000 0.809 76 L CB 0.654 42.808 42.059 0.158 0.000 1.124 76 L HN 0.476 nan 8.230 nan 0.000 0.456 77 R N 1.054 121.499 120.500 -0.091 0.000 2.357 77 R HA 0.191 4.531 4.340 -0.000 0.000 0.296 77 R C 0.250 176.431 176.300 -0.199 0.000 1.052 77 R CA -0.640 55.333 56.100 -0.211 0.000 0.988 77 R CB 1.069 31.124 30.300 -0.408 0.000 1.025 77 R HN 0.625 nan 8.270 nan 0.000 0.469 78 E N 2.191 122.219 120.200 -0.287 0.000 2.160 78 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 78 E C 0.515 177.057 176.600 -0.097 0.000 0.991 78 E CA 1.427 57.647 56.400 -0.301 0.000 0.810 78 E CB -0.067 29.441 29.700 -0.320 0.000 0.742 78 E HN 0.748 nan 8.360 nan 0.000 0.466 79 N N 1.183 119.825 118.700 -0.097 0.000 2.370 79 N HA 0.049 4.789 4.740 -0.000 0.000 0.198 79 N C -0.038 175.484 175.510 0.021 0.000 1.156 79 N CA 0.206 53.246 53.050 -0.017 0.000 0.839 79 N CB -0.045 38.443 38.487 0.002 0.000 0.989 79 N HN -0.031 nan 8.380 nan 0.000 0.468 80 A N 0.796 123.605 122.820 -0.019 0.000 2.451 80 A HA 0.403 4.723 4.320 -0.000 0.000 0.266 80 A C 0.112 177.732 177.584 0.061 0.000 1.119 80 A CA -0.191 51.864 52.037 0.029 0.000 0.786 80 A CB 0.237 19.226 19.000 -0.019 0.000 1.061 80 A HN 0.374 nan 8.150 nan 0.000 0.503 81 K N 1.465 121.910 120.400 0.075 0.000 2.466 81 K HA 0.467 4.787 4.320 -0.000 0.000 0.260 81 K C -1.325 175.279 176.600 0.008 0.000 1.011 81 K CA -0.669 55.662 56.287 0.073 0.000 0.871 81 K CB 1.325 33.916 32.500 0.151 0.000 1.404 81 K HN 0.696 nan 8.250 nan 0.000 0.450 82 W N 0.576 121.967 121.300 0.150 0.000 2.213 82 W HA 0.073 4.733 4.660 -0.000 0.000 0.356 82 W C 1.721 178.311 176.519 0.117 0.000 1.273 82 W CA -0.157 57.272 57.345 0.139 0.000 1.391 82 W CB 0.859 30.389 29.460 0.117 0.000 1.187 82 W HN 0.780 nan 8.180 nan 0.000 0.649 83 S N -0.533 115.407 115.700 0.400 0.000 2.507 83 S HA -0.213 4.257 4.470 -0.000 0.000 0.235 83 S C 0.869 175.585 174.600 0.195 0.000 0.988 83 S CA 1.441 59.782 58.200 0.235 0.000 0.944 83 S CB -0.459 62.853 63.200 0.187 0.000 0.762 83 S HN 0.594 nan 8.310 nan 0.000 0.526 84 D N -0.552 119.980 120.400 0.219 0.000 2.369 84 D HA 0.327 4.966 4.640 -0.000 0.000 0.211 84 D C 1.402 177.787 176.300 0.142 0.000 1.077 84 D CA 0.487 54.575 54.000 0.147 0.000 0.842 84 D CB -0.294 40.573 40.800 0.111 0.000 0.947 84 D HN 0.515 nan 8.370 nan 0.000 0.509 85 G N 0.308 109.214 108.800 0.176 0.000 2.258 85 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.233 85 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.233 85 G C 0.616 175.621 174.900 0.176 0.000 1.006 85 G CA 0.316 45.507 45.100 0.151 0.000 0.620 85 G HN 0.800 nan 8.290 nan 0.000 0.511 86 T N 0.855 115.535 114.554 0.211 0.000 2.802 86 T HA 0.566 4.916 4.350 -0.000 0.000 0.305 86 T C -2.077 172.824 174.700 0.335 0.000 1.053 86 T CA -0.509 61.728 62.100 0.227 0.000 1.058 86 T CB 1.926 70.901 68.868 0.177 0.000 0.988 86 T HN 0.262 nan 8.240 nan 0.000 0.539 87 P HA 0.397 nan 4.420 nan 0.000 0.281 87 P C -0.847 176.654 177.300 0.335 0.000 1.249 87 P CA -0.721 62.536 63.100 0.261 0.000 0.810 87 P CB 0.787 32.608 31.700 0.203 0.000 1.008 88 V N 2.441 122.440 119.914 0.142 0.000 2.383 88 V HA 0.397 4.517 4.120 -0.000 0.000 0.275 88 V C 0.811 177.011 176.094 0.177 0.000 1.036 88 V CA 0.163 62.506 62.300 0.072 0.000 0.889 88 V CB 0.641 32.348 31.823 -0.194 0.000 0.985 88 V HN 0.804 nan 8.190 nan 0.000 0.459 89 T N 1.764 116.447 114.554 0.215 0.000 2.907 89 T HA 0.659 5.009 4.350 -0.000 0.000 0.290 89 T C 1.057 175.856 174.700 0.165 0.000 1.066 89 T CA -0.066 62.133 62.100 0.166 0.000 1.012 89 T CB 2.024 71.005 68.868 0.187 0.000 1.184 89 T HN 0.595 nan 8.240 nan 0.000 0.522 90 A N -0.088 122.764 122.820 0.054 0.000 2.076 90 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 90 A C 2.004 179.523 177.584 -0.108 0.000 1.160 90 A CA 1.259 53.279 52.037 -0.030 0.000 0.653 90 A CB -1.257 17.742 19.000 -0.001 0.000 0.801 90 A HN 0.951 nan 8.150 nan 0.000 0.455 91 H N -0.097 119.016 119.070 0.070 0.000 2.423 91 H HA -0.087 4.469 4.556 -0.000 0.000 0.297 91 H C 1.242 176.600 175.328 0.049 0.000 1.075 91 H CA 1.400 57.487 56.048 0.065 0.000 1.342 91 H CB -0.093 29.694 29.762 0.043 0.000 1.395 91 H HN 0.491 nan 8.280 nan 0.000 0.530 92 D N 0.504 120.987 120.400 0.139 0.000 2.117 92 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 92 D C 2.007 178.216 176.300 -0.152 0.000 0.987 92 D CA 0.810 54.843 54.000 0.054 0.000 0.829 92 D CB -0.419 40.447 40.800 0.111 0.000 0.961 92 D HN 0.263 nan 8.370 nan 0.000 0.460 93 F N 0.714 120.478 119.950 -0.311 0.000 2.163 93 F HA -0.126 4.401 4.527 -0.000 0.000 0.297 93 F C 2.532 177.972 175.800 -0.600 0.000 1.094 93 F CA 0.377 57.932 58.000 -0.742 0.000 1.290 93 F CB -0.612 37.295 39.000 -1.820 0.000 1.017 93 F HN -0.194 nan 8.300 nan 0.000 0.483 94 V N -0.462 119.366 119.914 -0.143 0.000 2.255 94 V HA -0.365 3.755 4.120 -0.000 0.000 0.247 94 V C 2.104 178.297 176.094 0.164 0.000 1.051 94 V CA 2.269 64.667 62.300 0.163 0.000 1.018 94 V CB -0.927 31.033 31.823 0.227 0.000 0.641 94 V HN 0.433 nan 8.190 nan 0.000 0.445 95 Y N 1.270 121.601 120.300 0.051 0.000 2.165 95 Y HA -0.247 4.303 4.550 -0.000 0.000 0.286 95 Y C 2.675 178.622 175.900 0.078 0.000 1.155 95 Y CA 1.988 60.117 58.100 0.049 0.000 1.164 95 Y CB -0.309 38.153 38.460 0.004 0.000 0.978 95 Y HN 0.238 nan 8.280 nan 0.000 0.513 96 S N -0.573 115.163 115.700 0.059 0.000 2.368 96 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 96 S C 1.483 176.215 174.600 0.220 0.000 1.029 96 S CA 1.245 59.508 58.200 0.106 0.000 0.988 96 S CB -0.597 62.727 63.200 0.206 0.000 0.838 96 S HN 0.626 nan 8.310 nan 0.000 0.462 97 W N 2.413 123.715 121.300 0.003 0.000 2.402 97 W HA 0.055 4.714 4.660 -0.000 0.000 0.286 97 W C 2.372 178.846 176.519 -0.075 0.000 1.221 97 W CA -0.091 57.263 57.345 0.014 0.000 1.257 97 W CB -1.185 28.380 29.460 0.176 0.000 1.120 97 W HN 0.423 nan 8.180 nan 0.000 0.551 98 Q N -0.122 119.754 119.800 0.126 0.000 2.046 98 Q HA -0.180 4.160 4.340 -0.000 0.000 0.200 98 Q C 2.331 178.254 176.000 -0.128 0.000 0.975 98 Q CA 1.594 57.400 55.803 0.006 0.000 0.836 98 Q CB -0.458 28.279 28.738 -0.003 0.000 0.896 98 Q HN 0.250 nan 8.270 nan 0.000 0.428 99 R N 0.628 120.961 120.500 -0.278 0.000 2.096 99 R HA -0.163 4.176 4.340 -0.000 0.000 0.235 99 R C 2.281 178.382 176.300 -0.331 0.000 1.127 99 R CA 0.920 56.838 56.100 -0.303 0.000 0.968 99 R CB -0.227 29.837 30.300 -0.393 0.000 0.861 99 R HN 0.222 nan 8.270 nan 0.000 0.440 100 L N 0.630 121.522 121.223 -0.551 0.000 2.042 100 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 100 L C 2.188 178.909 176.870 -0.249 0.000 1.076 100 L CA 2.277 56.767 54.840 -0.584 0.000 0.749 100 L CB -0.557 41.124 42.059 -0.631 0.000 0.893 100 L HN 0.217 nan 8.230 nan 0.000 0.432 101 A N -1.356 121.373 122.820 -0.152 0.000 2.014 101 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 101 A C 1.010 178.554 177.584 -0.066 0.000 1.163 101 A CA 0.712 52.700 52.037 -0.082 0.000 0.652 101 A CB -0.811 18.172 19.000 -0.028 0.000 0.808 101 A HN 0.539 nan 8.150 nan 0.000 0.449 102 D N 0.113 120.468 120.400 -0.076 0.000 2.417 102 D HA 0.110 4.750 4.640 -0.000 0.000 0.250 102 D C -1.459 174.815 176.300 -0.043 0.000 1.166 102 D CA -1.930 52.039 54.000 -0.051 0.000 0.881 102 D CB 1.075 41.842 40.800 -0.055 0.000 1.164 102 D HN 0.062 nan 8.370 nan 0.000 0.467 103 P HA -0.122 nan 4.420 nan 0.000 0.219 103 P C 0.428 177.718 177.300 -0.016 0.000 1.146 103 P CA 1.067 64.153 63.100 -0.022 0.000 0.808 103 P CB 0.177 31.869 31.700 -0.014 0.000 0.779 104 N N -1.149 117.544 118.700 -0.012 0.000 2.396 104 N HA -0.064 4.676 4.740 -0.000 0.000 0.180 104 N C 1.403 176.915 175.510 0.003 0.000 1.028 104 N CA 1.139 54.187 53.050 -0.002 0.000 0.893 104 N CB -0.704 37.785 38.487 0.003 0.000 0.967 104 N HN 0.120 nan 8.380 nan 0.000 0.440 105 T N 0.176 114.726 114.554 -0.006 0.000 2.951 105 T HA 0.067 4.417 4.350 -0.000 0.000 0.268 105 T C 1.124 175.828 174.700 0.008 0.000 1.073 105 T CA 0.747 62.853 62.100 0.010 0.000 1.134 105 T CB -0.305 68.555 68.868 -0.012 0.000 0.884 105 T HN 0.356 nan 8.240 nan 0.000 0.479 106 A N 1.775 124.587 122.820 -0.013 0.000 2.640 106 A HA -0.156 4.164 4.320 -0.000 0.000 0.300 106 A C 0.914 178.477 177.584 -0.036 0.000 1.499 106 A CA 0.640 52.660 52.037 -0.028 0.000 0.759 106 A CB -2.189 16.795 19.000 -0.027 0.000 1.048 106 A HN 0.474 nan 8.150 nan 0.000 0.450 107 S N 0.361 116.046 115.700 -0.025 0.000 2.549 107 S HA 0.431 4.901 4.470 -0.000 0.000 0.283 107 S C -0.116 174.459 174.600 -0.042 0.000 1.320 107 S CA -0.568 57.631 58.200 -0.002 0.000 1.058 107 S CB 0.603 63.811 63.200 0.014 0.000 0.882 107 S HN 0.471 nan 8.310 nan 0.000 0.498 108 P HA -0.021 nan 4.420 nan 0.000 0.230 108 P C -0.040 177.203 177.300 -0.095 0.000 1.158 108 P CA 0.953 63.953 63.100 -0.166 0.000 0.769 108 P CB -0.033 31.535 31.700 -0.220 0.000 0.807 109 Y N -0.720 119.577 120.300 -0.005 0.000 2.681 109 Y HA 0.459 5.008 4.550 -0.000 0.000 0.267 109 Y C 2.193 178.051 175.900 -0.069 0.000 1.166 109 Y CA -0.291 57.809 58.100 -0.000 0.000 1.209 109 Y CB -0.372 38.099 38.460 0.018 0.000 1.161 109 Y HN -0.069 nan 8.280 nan 0.000 0.534 110 A N -0.723 122.105 122.820 0.012 0.000 1.940 110 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 110 A C 2.300 179.817 177.584 -0.111 0.000 1.176 110 A CA 2.168 54.172 52.037 -0.055 0.000 0.631 110 A CB -0.603 18.358 19.000 -0.065 0.000 0.814 110 A HN 0.329 nan 8.150 nan 0.000 0.446 111 S N -1.725 113.872 115.700 -0.170 0.000 2.507 111 S HA -0.105 4.364 4.470 -0.000 0.000 0.235 111 S C 1.517 175.652 174.600 -0.775 0.000 0.988 111 S CA 0.803 58.783 58.200 -0.367 0.000 0.944 111 S CB -0.527 62.502 63.200 -0.285 0.000 0.762 111 S HN 0.643 nan 8.310 nan 0.000 0.526 112 Y N 2.255 122.170 120.300 -0.642 0.000 2.207 112 Y HA -0.108 4.442 4.550 -0.000 0.000 0.287 112 Y C 1.737 177.389 175.900 -0.413 0.000 1.156 112 Y CA 1.100 58.860 58.100 -0.567 0.000 1.182 112 Y CB -0.344 38.014 38.460 -0.171 0.000 0.979 112 Y HN 0.225 nan 8.280 nan 0.000 0.521 113 L N -0.643 120.428 121.223 -0.254 0.000 2.217 113 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 113 L C 2.230 178.973 176.870 -0.212 0.000 1.107 113 L CA 1.092 55.803 54.840 -0.214 0.000 0.783 113 L CB -0.488 41.490 42.059 -0.135 0.000 0.919 113 L HN 0.279 nan 8.230 nan 0.000 0.442 114 Q N -0.928 118.708 119.800 -0.274 0.000 2.123 114 Q HA -0.166 4.174 4.340 -0.000 0.000 0.199 114 Q C 2.086 177.866 176.000 -0.368 0.000 0.966 114 Q CA 1.247 56.887 55.803 -0.272 0.000 0.845 114 Q CB -0.093 28.547 28.738 -0.163 0.000 0.907 114 Q HN 0.453 nan 8.270 nan 0.000 0.439 115 Y N -0.112 120.012 120.300 -0.292 0.000 2.274 115 Y HA -0.036 4.514 4.550 -0.000 0.000 0.290 115 Y C 2.366 178.158 175.900 -0.180 0.000 1.145 115 Y CA 0.991 58.957 58.100 -0.223 0.000 1.203 115 Y CB -1.036 37.334 38.460 -0.149 0.000 0.984 115 Y HN 0.121 nan 8.280 nan 0.000 0.533 116 G N -1.861 106.884 108.800 -0.092 0.000 2.985 116 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.209 116 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.209 116 G C 0.014 175.019 174.900 0.175 0.000 1.165 116 G CA 0.217 45.406 45.100 0.149 0.000 0.776 116 G HN 0.631 nan 8.290 nan 0.000 0.541 117 H N -0.693 118.408 119.070 0.052 0.000 2.770 117 H HA -0.137 4.419 4.556 -0.000 0.000 0.309 117 H C 0.259 175.586 175.328 -0.003 0.000 1.206 117 H CA 0.611 56.675 56.048 0.026 0.000 1.147 117 H CB -1.928 27.846 29.762 0.019 0.000 1.422 117 H HN 0.361 nan 8.280 nan 0.000 0.420 118 I N 0.688 121.284 120.570 0.043 0.000 2.648 118 I HA 0.147 4.317 4.170 -0.000 0.000 0.284 118 I C 1.405 177.555 176.117 0.054 0.000 1.153 118 I CA 0.251 61.583 61.300 0.052 0.000 1.426 118 I CB 0.778 38.847 38.000 0.114 0.000 1.381 118 I HN 0.375 nan 8.210 nan 0.000 0.571 119 A N 5.857 128.706 122.820 0.048 0.000 2.584 119 A HA -0.017 4.303 4.320 -0.000 0.000 0.239 119 A C 1.045 178.657 177.584 0.047 0.000 1.043 119 A CA 0.166 52.230 52.037 0.045 0.000 0.756 119 A CB -0.237 18.784 19.000 0.034 0.000 0.963 119 A HN 0.973 nan 8.150 nan 0.000 0.511 120 N N -0.317 118.408 118.700 0.041 0.000 2.909 120 N HA -0.218 4.522 4.740 -0.000 0.000 0.242 120 N C 0.528 176.056 175.510 0.030 0.000 0.975 120 N CA 1.197 54.268 53.050 0.035 0.000 0.921 120 N CB -1.465 37.043 38.487 0.036 0.000 1.112 120 N HN 0.803 nan 8.380 nan 0.000 0.581 121 I N 1.535 122.121 120.570 0.027 0.000 2.315 121 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 121 I C 1.637 177.755 176.117 0.001 0.000 1.117 121 I CA 1.729 63.034 61.300 0.009 0.000 1.404 121 I CB -0.029 37.963 38.000 -0.014 0.000 1.071 121 I HN 0.054 nan 8.210 nan 0.000 0.419 122 D N 0.576 120.982 120.400 0.010 0.000 2.144 122 D HA -0.169 4.471 4.640 -0.000 0.000 0.199 122 D C 1.726 178.033 176.300 0.012 0.000 0.984 122 D CA 1.326 55.333 54.000 0.011 0.000 0.834 122 D CB -0.303 40.512 40.800 0.026 0.000 0.955 122 D HN 0.401 nan 8.370 nan 0.000 0.465 123 D N 0.179 120.589 120.400 0.016 0.000 2.183 123 D HA -0.015 4.624 4.640 -0.000 0.000 0.203 123 D C 2.304 178.610 176.300 0.010 0.000 0.969 123 D CA 0.212 54.220 54.000 0.014 0.000 0.842 123 D CB 0.046 40.856 40.800 0.017 0.000 0.957 123 D HN 0.274 nan 8.370 nan 0.000 0.484 124 I N 0.677 121.252 120.570 0.010 0.000 2.202 124 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 124 I C 2.386 178.502 176.117 -0.003 0.000 1.091 124 I CA 0.649 61.953 61.300 0.006 0.000 1.368 124 I CB -0.077 37.929 38.000 0.010 0.000 1.058 124 I HN -0.079 nan 8.210 nan 0.000 0.410 125 I N 0.998 121.564 120.570 -0.008 0.000 2.208 125 I HA -0.278 3.891 4.170 -0.000 0.000 0.245 125 I C 2.471 178.584 176.117 -0.006 0.000 1.097 125 I CA 1.387 62.678 61.300 -0.014 0.000 1.363 125 I CB -0.459 37.529 38.000 -0.021 0.000 1.051 125 I HN 0.178 nan 8.210 nan 0.000 0.413 126 A N 0.440 123.260 122.820 -0.000 0.000 2.235 126 A HA 0.233 4.553 4.320 -0.000 0.000 0.208 126 A C 1.832 179.418 177.584 0.003 0.000 1.172 126 A CA 0.807 52.845 52.037 0.003 0.000 0.786 126 A CB -0.885 18.119 19.000 0.006 0.000 0.804 126 A HN 0.631 nan 8.150 nan 0.000 0.479 127 G N -0.579 108.223 108.800 0.002 0.000 2.153 127 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.252 127 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.252 127 G C 0.824 175.727 174.900 0.006 0.000 0.994 127 G CA 0.831 45.933 45.100 0.003 0.000 0.698 127 G HN 0.565 nan 8.290 nan 0.000 0.521 128 K N -0.682 119.723 120.400 0.008 0.000 2.314 128 K HA 0.143 4.463 4.320 -0.000 0.000 0.198 128 K C 1.028 177.635 176.600 0.011 0.000 1.045 128 K CA 0.731 57.023 56.287 0.009 0.000 0.988 128 K CB 0.266 32.772 32.500 0.011 0.000 0.783 128 K HN 0.371 nan 8.250 nan 0.000 0.484 129 K N 0.610 121.018 120.400 0.012 0.000 2.508 129 K HA 0.309 4.629 4.320 -0.000 0.000 0.260 129 K C -2.832 173.777 176.600 0.015 0.000 0.949 129 K CA -2.053 54.243 56.287 0.015 0.000 0.834 129 K CB 2.383 34.894 32.500 0.018 0.000 1.365 129 K HN -0.181 nan 8.250 nan 0.000 0.437 130 P HA 0.117 nan 4.420 nan 0.000 0.279 130 P C -0.196 177.117 177.300 0.022 0.000 1.252 130 P CA -0.278 62.833 63.100 0.017 0.000 0.811 130 P CB 1.265 32.977 31.700 0.020 0.000 1.035 131 A N 1.568 124.399 122.820 0.018 0.000 2.067 131 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 131 A C 1.911 179.520 177.584 0.043 0.000 1.158 131 A CA 2.098 54.149 52.037 0.023 0.000 0.661 131 A CB -1.871 17.130 19.000 0.002 0.000 0.801 131 A HN 0.690 nan 8.150 nan 0.000 0.452 132 T N -2.793 111.788 114.554 0.045 0.000 3.007 132 T HA -0.103 4.247 4.350 -0.000 0.000 0.270 132 T C 0.894 175.629 174.700 0.058 0.000 1.107 132 T CA 1.381 63.516 62.100 0.059 0.000 1.118 132 T CB -0.333 68.568 68.868 0.055 0.000 0.889 132 T HN 0.332 nan 8.240 nan 0.000 0.506 133 D N 0.647 121.076 120.400 0.048 0.000 2.349 133 D HA 0.187 4.827 4.640 -0.000 0.000 0.224 133 D C 0.605 176.938 176.300 0.055 0.000 1.029 133 D CA -0.151 53.877 54.000 0.046 0.000 0.879 133 D CB -0.304 40.517 40.800 0.036 0.000 0.906 133 D HN 0.352 nan 8.370 nan 0.000 0.528 134 L N 0.810 122.075 121.223 0.070 0.000 2.543 134 L HA 0.126 4.466 4.340 -0.000 0.000 0.285 134 L C 1.415 178.339 176.870 0.090 0.000 1.236 134 L CA 0.278 55.172 54.840 0.090 0.000 0.871 134 L CB 0.701 42.838 42.059 0.130 0.000 1.121 134 L HN 0.010 nan 8.230 nan 0.000 0.501 135 G N 5.161 114.010 108.800 0.082 0.000 3.266 135 G HA2 0.344 4.304 3.960 -0.000 0.000 0.238 135 G HA3 0.344 4.304 3.960 -0.000 0.000 0.238 135 G C -0.256 174.668 174.900 0.040 0.000 1.076 135 G CA 0.402 45.535 45.100 0.054 0.000 1.804 135 G HN 0.713 nan 8.290 nan 0.000 0.600 136 V N -2.235 117.711 119.914 0.053 0.000 2.769 136 V HA 0.971 5.091 4.120 -0.000 0.000 0.312 136 V C -0.556 175.531 176.094 -0.013 0.000 1.061 136 V CA -1.514 60.764 62.300 -0.036 0.000 0.931 136 V CB 2.006 33.894 31.823 0.108 0.000 1.010 136 V HN 0.458 nan 8.190 nan 0.000 0.433 137 K N 2.516 122.836 120.400 -0.133 0.000 2.562 137 K HA 0.848 5.168 4.320 -0.000 0.000 0.267 137 K C -1.143 175.481 176.600 0.040 0.000 0.938 137 K CA -0.331 55.958 56.287 0.004 0.000 0.840 137 K CB 2.205 34.704 32.500 -0.003 0.000 1.390 137 K HN 1.392 nan 8.250 nan 0.000 0.428 138 A N 4.132 126.992 122.820 0.066 0.000 2.316 138 A HA 0.358 4.677 4.320 -0.000 0.000 0.311 138 A C 0.611 178.181 177.584 -0.024 0.000 1.339 138 A CA -0.854 51.168 52.037 -0.024 0.000 0.960 138 A CB -0.265 18.497 19.000 -0.397 0.000 1.152 138 A HN 0.804 nan 8.150 nan 0.000 0.547 139 L N 1.122 122.350 121.223 0.008 0.000 2.072 139 L HA 0.058 4.398 4.340 -0.000 0.000 0.205 139 L C 0.845 177.735 176.870 0.034 0.000 1.079 139 L CA 1.393 56.247 54.840 0.024 0.000 0.752 139 L CB -0.242 41.834 42.059 0.029 0.000 0.906 139 L HN 0.949 nan 8.230 nan 0.000 0.436 140 D N -4.373 116.042 120.400 0.025 0.000 2.812 140 D HA 0.091 4.731 4.640 -0.000 0.000 0.318 140 D C 0.134 176.409 176.300 -0.041 0.000 1.234 140 D CA -0.620 53.399 54.000 0.031 0.000 0.989 140 D CB 0.307 41.145 40.800 0.064 0.000 1.442 140 D HN -0.319 nan 8.370 nan 0.000 0.537 141 D N -1.814 118.536 120.400 -0.083 0.000 2.149 141 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 141 D C 0.680 176.750 176.300 -0.384 0.000 0.990 141 D CA 1.300 55.149 54.000 -0.251 0.000 0.839 141 D CB 0.015 40.532 40.800 -0.472 0.000 0.948 141 D HN 0.390 nan 8.370 nan 0.000 0.460 142 H N -1.525 117.602 119.070 0.094 0.000 2.528 142 H HA 0.310 4.866 4.556 -0.000 0.000 0.282 142 H C -0.200 175.200 175.328 0.119 0.000 1.097 142 H CA 0.175 56.281 56.048 0.096 0.000 1.121 142 H CB 0.352 30.164 29.762 0.084 0.000 1.590 142 H HN -0.091 nan 8.280 nan 0.000 0.553 143 T N 1.479 116.132 114.554 0.164 0.000 2.890 143 T HA 0.231 4.581 4.350 -0.000 0.000 0.295 143 T C -1.094 173.705 174.700 0.165 0.000 0.993 143 T CA -0.524 61.675 62.100 0.165 0.000 0.979 143 T CB 1.269 70.232 68.868 0.158 0.000 0.967 143 T HN 0.042 nan 8.240 nan 0.000 0.441 144 F N 3.186 123.136 119.950 -0.001 0.000 2.402 144 F HA 0.548 5.074 4.527 -0.000 0.000 0.355 144 F C 0.011 175.859 175.800 0.079 0.000 1.123 144 F CA -1.341 56.644 58.000 -0.025 0.000 1.021 144 F CB 1.084 39.996 39.000 -0.146 0.000 1.160 144 F HN 0.561 nan 8.300 nan 0.000 0.451 145 E N 5.483 125.440 120.200 -0.405 0.000 2.171 145 E HA 0.606 4.956 4.350 -0.000 0.000 0.271 145 E C -1.846 174.495 176.600 -0.432 0.000 0.916 145 E CA -0.726 55.499 56.400 -0.292 0.000 0.774 145 E CB 1.721 31.332 29.700 -0.148 0.000 1.128 145 E HN 0.482 nan 8.360 nan 0.000 0.403 146 V N 3.845 123.651 119.914 -0.180 0.000 2.409 146 V HA 0.298 4.418 4.120 -0.000 0.000 0.291 146 V C -0.297 175.780 176.094 -0.028 0.000 1.020 146 V CA -0.742 61.492 62.300 -0.110 0.000 0.848 146 V CB 1.824 33.682 31.823 0.058 0.000 0.990 146 V HN 0.744 nan 8.190 nan 0.000 0.430 147 T N 6.793 121.325 114.554 -0.037 0.000 2.743 147 T HA 0.593 4.942 4.350 -0.000 0.000 0.292 147 T C -0.150 174.536 174.700 -0.023 0.000 0.972 147 T CA -0.235 61.853 62.100 -0.020 0.000 0.967 147 T CB 0.463 69.323 68.868 -0.013 0.000 0.926 147 T HN 0.344 nan 8.240 nan 0.000 0.459 148 L N 2.483 123.688 121.223 -0.030 0.000 2.343 148 L HA 0.372 4.712 4.340 -0.000 0.000 0.275 148 L C 1.643 178.526 176.870 0.021 0.000 1.056 148 L CA -0.748 54.078 54.840 -0.024 0.000 0.804 148 L CB 1.318 43.343 42.059 -0.058 0.000 1.203 148 L HN 0.722 nan 8.230 nan 0.000 0.440 149 S N -0.465 115.264 115.700 0.050 0.000 2.562 149 S HA 0.139 4.609 4.470 -0.000 0.000 0.221 149 S C 0.381 174.998 174.600 0.027 0.000 0.975 149 S CA 0.002 58.228 58.200 0.045 0.000 0.918 149 S CB -0.024 63.217 63.200 0.068 0.000 0.772 149 S HN 0.673 nan 8.310 nan 0.000 0.531 150 E N 1.003 121.211 120.200 0.015 0.000 2.413 150 E HA 0.376 4.726 4.350 -0.000 0.000 0.277 150 E C -3.323 173.273 176.600 -0.007 0.000 0.958 150 E CA -2.418 53.964 56.400 -0.030 0.000 0.779 150 E CB 1.766 31.387 29.700 -0.131 0.000 1.278 150 E HN 0.024 nan 8.360 nan 0.000 0.456 151 P HA 0.112 nan 4.420 nan 0.000 0.271 151 P C -0.501 176.809 177.300 0.017 0.000 1.226 151 P CA -0.167 62.986 63.100 0.090 0.000 0.765 151 P CB 0.420 32.191 31.700 0.118 0.000 0.835 152 V N 7.165 127.119 119.914 0.067 0.000 2.380 152 V HA 0.170 4.290 4.120 -0.000 0.000 0.272 152 V C -1.437 174.606 176.094 -0.086 0.000 1.011 152 V CA -1.337 60.855 62.300 -0.179 0.000 0.826 152 V CB 1.604 33.314 31.823 -0.190 0.000 1.040 152 V HN 0.418 nan 8.190 nan 0.000 0.441 153 P HA -0.131 nan 4.420 nan 0.000 0.218 153 P C 0.984 178.333 177.300 0.082 0.000 1.149 153 P CA 1.338 64.187 63.100 -0.418 0.000 0.817 153 P CB 0.038 31.325 31.700 -0.689 0.000 0.785 154 Y N -4.362 115.952 120.300 0.024 0.000 2.461 154 Y HA 0.331 4.881 4.550 -0.000 0.000 0.277 154 Y C 1.894 177.604 175.900 -0.317 0.000 1.182 154 Y CA -1.230 56.785 58.100 -0.142 0.000 1.276 154 Y CB -1.573 36.815 38.460 -0.121 0.000 1.087 154 Y HN -0.256 nan 8.280 nan 0.000 0.519 155 F N 2.514 122.164 119.950 -0.500 0.000 2.063 155 F HA -0.372 4.155 4.527 -0.000 0.000 0.298 155 F C 2.444 177.855 175.800 -0.648 0.000 1.105 155 F CA 2.141 59.736 58.000 -0.674 0.000 1.215 155 F CB -0.824 37.612 39.000 -0.940 0.000 0.972 155 F HN 0.337 nan 8.300 nan 0.000 0.483 156 Y N -0.066 119.777 120.300 -0.761 0.000 2.333 156 Y HA -0.081 4.469 4.550 -0.000 0.000 0.290 156 Y C 1.974 177.651 175.900 -0.372 0.000 1.144 156 Y CA 1.372 59.134 58.100 -0.563 0.000 1.228 156 Y CB -1.415 36.863 38.460 -0.304 0.000 0.985 156 Y HN 0.044 nan 8.280 nan 0.000 0.542 157 K N 0.189 120.055 120.400 -0.891 0.000 2.283 157 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 157 K C 1.591 177.983 176.600 -0.347 0.000 1.048 157 K CA 1.207 57.197 56.287 -0.495 0.000 0.948 157 K CB -0.217 32.050 32.500 -0.389 0.000 0.742 157 K HN 0.292 nan 8.250 nan 0.000 0.458 158 L N 0.808 121.679 121.223 -0.587 0.000 2.275 158 L HA -0.093 4.247 4.340 -0.000 0.000 0.215 158 L C 1.788 178.576 176.870 -0.136 0.000 1.119 158 L CA 1.241 55.796 54.840 -0.475 0.000 0.790 158 L CB -0.309 41.247 42.059 -0.839 0.000 0.919 158 L HN 0.140 nan 8.230 nan 0.000 0.443 159 L N -0.708 120.358 121.223 -0.262 0.000 2.549 159 L HA -0.080 4.260 4.340 -0.000 0.000 0.229 159 L C 2.096 178.981 176.870 0.026 0.000 1.158 159 L CA 0.413 55.179 54.840 -0.123 0.000 0.842 159 L CB -0.621 41.297 42.059 -0.236 0.000 0.952 159 L HN 0.291 nan 8.230 nan 0.000 0.452 160 V N -4.430 115.523 119.914 0.066 0.000 3.573 160 V HA -0.029 4.090 4.120 -0.000 0.000 0.270 160 V C 1.300 177.464 176.094 0.117 0.000 1.221 160 V CA 0.125 62.502 62.300 0.129 0.000 1.163 160 V CB -1.016 30.902 31.823 0.158 0.000 0.847 160 V HN 0.337 nan 8.190 nan 0.000 0.468 161 H N 2.305 121.363 119.070 -0.020 0.000 2.652 161 H HA 0.236 4.792 4.556 -0.000 0.000 0.349 161 H C -1.543 173.669 175.328 -0.193 0.000 1.099 161 H CA -1.255 54.683 56.048 -0.183 0.000 1.417 161 H CB 2.206 31.709 29.762 -0.431 0.000 1.457 161 H HN 0.158 nan 8.280 nan 0.000 0.568 162 P HA -0.164 nan 4.420 nan 0.000 0.220 162 P C 1.390 178.491 177.300 -0.331 0.000 1.148 162 P CA 1.304 64.160 63.100 -0.407 0.000 0.803 162 P CB 0.078 31.533 31.700 -0.407 0.000 0.782 163 S N -0.181 115.254 115.700 -0.442 0.000 2.447 163 S HA -0.071 4.399 4.470 -0.000 0.000 0.233 163 S C 1.561 176.148 174.600 -0.021 0.000 1.006 163 S CA 1.167 59.266 58.200 -0.168 0.000 0.957 163 S CB -1.521 61.527 63.200 -0.252 0.000 0.773 163 S HN 0.145 nan 8.310 nan 0.000 0.507 164 V N -0.970 118.920 119.914 -0.039 0.000 3.342 164 V HA 0.426 4.546 4.120 -0.000 0.000 0.322 164 V C 0.411 176.750 176.094 0.408 0.000 1.370 164 V CA -0.665 61.681 62.300 0.077 0.000 1.170 164 V CB -0.781 30.977 31.823 -0.107 0.000 1.101 164 V HN 0.265 nan 8.190 nan 0.000 0.442 165 S N 3.277 119.109 115.700 0.221 0.000 2.592 165 S HA 0.448 4.917 4.470 -0.000 0.000 0.271 165 S C -2.150 172.506 174.600 0.094 0.000 1.326 165 S CA -0.447 57.876 58.200 0.205 0.000 1.024 165 S CB 1.007 64.284 63.200 0.128 0.000 0.921 165 S HN 0.498 nan 8.310 nan 0.000 0.527 166 P HA 0.321 nan 4.420 nan 0.000 0.277 166 P C -0.850 176.456 177.300 0.010 0.000 1.240 166 P CA -0.452 62.523 63.100 -0.208 0.000 0.798 166 P CB 0.674 32.041 31.700 -0.554 0.000 0.979 167 V N -1.961 117.941 119.914 -0.020 0.000 2.960 167 V HA 0.692 4.811 4.120 -0.000 0.000 0.315 167 V C -2.602 173.350 176.094 -0.238 0.000 1.087 167 V CA -3.024 59.163 62.300 -0.189 0.000 0.982 167 V CB 1.686 33.194 31.823 -0.525 0.000 1.039 167 V HN 0.378 nan 8.190 nan 0.000 0.437 168 P HA 0.252 nan 4.420 nan 0.000 0.284 168 P C 0.171 177.080 177.300 -0.651 0.000 1.343 168 P CA -0.261 62.304 63.100 -0.892 0.000 0.826 168 P CB 1.362 32.464 31.700 -0.996 0.000 0.956 169 K N 3.373 123.387 120.400 -0.643 0.000 2.160 169 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 169 K C 1.829 178.116 176.600 -0.522 0.000 1.047 169 K CA 2.161 57.960 56.287 -0.813 0.000 0.930 169 K CB -0.129 31.609 32.500 -1.270 0.000 0.720 169 K HN 0.430 nan 8.250 nan 0.000 0.450 170 S N 0.075 115.525 115.700 -0.417 0.000 2.368 170 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 170 S C 2.185 176.663 174.600 -0.204 0.000 1.030 170 S CA 0.894 58.928 58.200 -0.278 0.000 0.999 170 S CB -0.369 62.705 63.200 -0.210 0.000 0.844 170 S HN 0.405 nan 8.310 nan 0.000 0.459 171 A N 1.593 124.320 122.820 -0.155 0.000 1.872 171 A HA 0.150 4.470 4.320 -0.000 0.000 0.214 171 A C 2.456 180.053 177.584 0.022 0.000 1.187 171 A CA 1.413 53.524 52.037 0.124 0.000 0.614 171 A CB -1.215 17.947 19.000 0.271 0.000 0.826 171 A HN 0.432 nan 8.150 nan 0.000 0.442 172 V N 0.753 120.461 119.914 -0.344 0.000 2.282 172 V HA -0.306 3.813 4.120 -0.000 0.000 0.249 172 V C 2.465 178.475 176.094 -0.140 0.000 1.057 172 V CA 2.394 64.463 62.300 -0.385 0.000 1.032 172 V CB -0.873 30.629 31.823 -0.535 0.000 0.645 172 V HN 0.612 nan 8.190 nan 0.000 0.447 173 E N -0.337 119.755 120.200 -0.181 0.000 2.150 173 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 173 E C 2.198 178.673 176.600 -0.208 0.000 0.985 173 E CA 1.154 57.464 56.400 -0.150 0.000 0.814 173 E CB -0.070 29.532 29.700 -0.163 0.000 0.752 173 E HN 0.560 nan 8.360 nan 0.000 0.466 174 K N -0.058 120.128 120.400 -0.356 0.000 2.137 174 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 174 K C 1.119 177.243 176.600 -0.795 0.000 1.052 174 K CA 0.776 56.645 56.287 -0.696 0.000 0.961 174 K CB 0.209 32.027 32.500 -1.138 0.000 0.741 174 K HN -0.014 nan 8.250 nan 0.000 0.452 175 F N -0.203 119.787 119.950 0.067 0.000 2.682 175 F HA 0.349 4.876 4.527 -0.000 0.000 0.308 175 F C 1.336 177.224 175.800 0.147 0.000 1.093 175 F CA 0.024 58.090 58.000 0.111 0.000 1.244 175 F CB 0.234 39.324 39.000 0.150 0.000 1.052 175 F HN 0.193 nan 8.300 nan 0.000 0.573 176 G N 1.417 110.352 108.800 0.224 0.000 2.672 176 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.324 176 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.324 176 G C 0.996 176.112 174.900 0.361 0.000 1.286 176 G CA 0.871 46.102 45.100 0.219 0.000 1.004 176 G HN 0.269 nan 8.290 nan 0.000 0.548 177 D N 0.939 121.493 120.400 0.257 0.000 2.311 177 D HA -0.052 4.588 4.640 -0.000 0.000 0.212 177 D C 2.043 178.455 176.300 0.186 0.000 0.972 177 D CA 1.148 55.283 54.000 0.225 0.000 0.887 177 D CB -0.030 40.849 40.800 0.132 0.000 0.915 177 D HN 0.356 nan 8.370 nan 0.000 0.497 178 K N 0.898 121.430 120.400 0.220 0.000 2.417 178 K HA -0.003 4.317 4.320 -0.000 0.000 0.196 178 K C 1.831 178.557 176.600 0.210 0.000 1.023 178 K CA -0.240 56.142 56.287 0.159 0.000 1.122 178 K CB -0.059 32.533 32.500 0.154 0.000 0.850 178 K HN 0.478 nan 8.250 nan 0.000 0.521 179 W N 1.887 123.294 121.300 0.179 0.000 2.374 179 W HA -0.180 4.479 4.660 -0.000 0.000 0.288 179 W C 1.046 177.637 176.519 0.119 0.000 1.218 179 W CA 1.630 59.080 57.345 0.174 0.000 1.245 179 W CB -1.086 28.486 29.460 0.188 0.000 1.126 179 W HN -0.010 nan 8.180 nan 0.000 0.545 180 T N -0.629 113.649 114.554 -0.459 0.000 3.113 180 T HA -0.023 4.327 4.350 -0.000 0.000 0.256 180 T C 0.978 175.647 174.700 -0.051 0.000 1.131 180 T CA 0.134 61.949 62.100 -0.475 0.000 1.074 180 T CB -0.256 68.264 68.868 -0.581 0.000 0.944 180 T HN -0.008 nan 8.240 nan 0.000 0.516 181 Q N 2.004 121.801 119.800 -0.004 0.000 2.386 181 Q HA 0.121 4.461 4.340 -0.000 0.000 0.282 181 Q C -1.674 174.344 176.000 0.029 0.000 1.050 181 Q CA -1.617 54.207 55.803 0.034 0.000 0.918 181 Q CB 0.653 29.369 28.738 -0.037 0.000 1.266 181 Q HN 0.202 nan 8.270 nan 0.000 0.423 182 P HA -0.142 nan 4.420 nan 0.000 0.221 182 P C 0.695 177.996 177.300 0.001 0.000 1.145 182 P CA 1.617 64.746 63.100 0.048 0.000 0.795 182 P CB 0.162 31.906 31.700 0.073 0.000 0.775 183 A N 0.026 122.822 122.820 -0.040 0.000 1.929 183 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 183 A C 1.896 179.389 177.584 -0.151 0.000 1.176 183 A CA 1.418 53.405 52.037 -0.084 0.000 0.628 183 A CB -0.836 18.099 19.000 -0.108 0.000 0.816 183 A HN 0.168 nan 8.150 nan 0.000 0.444 184 N N -1.124 117.455 118.700 -0.201 0.000 2.220 184 N HA 0.190 4.930 4.740 -0.000 0.000 0.195 184 N C 0.061 175.566 175.510 -0.008 0.000 1.123 184 N CA -0.094 52.772 53.050 -0.306 0.000 0.874 184 N CB 0.603 38.707 38.487 -0.638 0.000 0.995 184 N HN 0.505 nan 8.380 nan 0.000 0.498 185 I N 1.686 122.300 120.570 0.074 0.000 2.474 185 I HA 0.089 4.258 4.170 -0.000 0.000 0.287 185 I C -0.682 175.572 176.117 0.230 0.000 1.048 185 I CA -0.317 61.114 61.300 0.218 0.000 1.383 185 I CB 0.899 38.978 38.000 0.132 0.000 1.412 185 I HN -0.320 nan 8.210 nan 0.000 0.531 186 V N 6.181 126.307 119.914 0.353 0.000 2.487 186 V HA 0.488 4.607 4.120 -0.000 0.000 0.298 186 V C 0.034 176.450 176.094 0.536 0.000 1.028 186 V CA -0.443 62.040 62.300 0.305 0.000 0.860 186 V CB 1.661 33.544 31.823 0.099 0.000 0.991 186 V HN 0.861 nan 8.190 nan 0.000 0.427 187 T N 0.356 115.195 114.554 0.474 0.000 2.907 187 T HA 0.494 4.844 4.350 -0.000 0.000 0.290 187 T C 0.175 175.110 174.700 0.391 0.000 1.066 187 T CA -0.588 61.734 62.100 0.370 0.000 1.012 187 T CB 2.154 70.899 68.868 -0.204 0.000 1.184 187 T HN 0.624 nan 8.240 nan 0.000 0.522 188 N N -0.672 118.100 118.700 0.120 0.000 2.160 188 N HA 0.220 4.960 4.740 -0.000 0.000 0.226 188 N C 0.583 176.085 175.510 -0.013 0.000 1.256 188 N CA -0.335 52.669 53.050 -0.076 0.000 0.890 188 N CB 0.444 38.573 38.487 -0.596 0.000 1.116 188 N HN 0.830 nan 8.380 nan 0.000 0.517 189 G N -0.031 108.689 108.800 -0.133 0.000 2.537 189 G HA2 0.530 4.490 3.960 -0.000 0.000 0.297 189 G HA3 0.530 4.490 3.960 -0.000 0.000 0.297 189 G C 0.822 175.349 174.900 -0.622 0.000 1.310 189 G CA -0.106 44.788 45.100 -0.345 0.000 1.027 189 G HN 0.191 nan 8.290 nan 0.000 0.505 190 A N -1.445 120.777 122.820 -0.997 0.000 2.178 190 A HA 0.219 4.539 4.320 -0.000 0.000 0.218 190 A C 0.279 177.401 177.584 -0.771 0.000 1.157 190 A CA 1.023 52.490 52.037 -0.949 0.000 0.689 190 A CB -0.413 18.120 19.000 -0.778 0.000 0.787 190 A HN 0.478 nan 8.150 nan 0.000 0.465 191 Y N -1.177 118.993 120.300 -0.215 0.000 2.605 191 Y HA 0.534 5.084 4.550 -0.000 0.000 0.343 191 Y C 0.134 175.958 175.900 -0.127 0.000 1.036 191 Y CA -1.129 56.898 58.100 -0.123 0.000 1.065 191 Y CB 1.704 40.111 38.460 -0.088 0.000 1.288 191 Y HN 0.197 nan 8.280 nan 0.000 0.481 192 K N 0.327 120.771 120.400 0.072 0.000 2.433 192 K HA 0.719 5.039 4.320 -0.000 0.000 0.252 192 K C -1.929 174.687 176.600 0.028 0.000 1.015 192 K CA -1.145 55.150 56.287 0.013 0.000 0.860 192 K CB 2.036 34.554 32.500 0.030 0.000 1.359 192 K HN 0.450 nan 8.250 nan 0.000 0.452 193 L N 2.111 123.336 121.223 0.003 0.000 2.278 193 L HA 0.263 4.603 4.340 -0.000 0.000 0.287 193 L C 0.906 177.800 176.870 0.041 0.000 1.072 193 L CA 0.407 55.252 54.840 0.008 0.000 0.819 193 L CB 0.726 42.781 42.059 -0.007 0.000 1.176 193 L HN 0.905 nan 8.230 nan 0.000 0.435 194 K N 3.712 124.142 120.400 0.050 0.000 2.108 194 K HA 0.191 4.511 4.320 -0.000 0.000 0.204 194 K C -0.113 176.526 176.600 0.065 0.000 1.036 194 K CA 0.434 56.753 56.287 0.054 0.000 0.965 194 K CB 0.392 32.923 32.500 0.052 0.000 0.804 194 K HN 0.751 nan 8.250 nan 0.000 0.454 195 N N -0.871 117.879 118.700 0.084 0.000 2.329 195 N HA 0.107 4.846 4.740 -0.000 0.000 0.282 195 N C -2.046 173.591 175.510 0.212 0.000 1.198 195 N CA -0.529 52.590 53.050 0.116 0.000 0.790 195 N CB 1.638 40.177 38.487 0.088 0.000 1.579 195 N HN 0.083 nan 8.380 nan 0.000 0.475 196 W N 2.536 123.826 121.300 -0.017 0.000 2.631 196 W HA 0.449 5.109 4.660 -0.000 0.000 0.321 196 W C -1.927 174.582 176.519 -0.018 0.000 1.004 196 W CA -0.713 56.620 57.345 -0.020 0.000 1.291 196 W CB 0.377 29.817 29.460 -0.034 0.000 1.300 196 W HN 0.110 nan 8.180 nan 0.000 0.422 197 V N 6.986 127.036 119.914 0.227 0.000 2.333 197 V HA 0.207 4.327 4.120 -0.000 0.000 0.274 197 V C 0.408 176.535 176.094 0.055 0.000 1.028 197 V CA -1.078 61.249 62.300 0.046 0.000 0.851 197 V CB 0.870 32.726 31.823 0.055 0.000 1.000 197 V HN 0.228 nan 8.190 nan 0.000 0.456 198 V N 6.042 125.885 119.914 -0.118 0.000 2.539 198 V HA -0.013 4.106 4.120 -0.000 0.000 0.300 198 V C 1.222 177.335 176.094 0.031 0.000 1.019 198 V CA 1.125 63.390 62.300 -0.059 0.000 1.160 198 V CB -1.062 30.661 31.823 -0.167 0.000 0.901 198 V HN 1.168 nan 8.190 nan 0.000 0.481 199 N N 1.953 120.708 118.700 0.093 0.000 2.909 199 N HA -0.197 4.543 4.740 -0.000 0.000 0.242 199 N C 0.896 176.439 175.510 0.055 0.000 0.975 199 N CA 1.259 54.348 53.050 0.065 0.000 0.921 199 N CB -0.527 37.981 38.487 0.035 0.000 1.112 199 N HN 0.868 nan 8.380 nan 0.000 0.581 200 E N -0.208 120.036 120.200 0.073 0.000 2.629 200 E HA 0.206 4.556 4.350 -0.000 0.000 0.197 200 E C 0.340 176.982 176.600 0.070 0.000 0.955 200 E CA 0.307 56.741 56.400 0.057 0.000 1.191 200 E CB 0.699 30.424 29.700 0.043 0.000 1.175 200 E HN 0.358 nan 8.360 nan 0.000 0.501 201 R N 0.094 120.660 120.500 0.111 0.000 2.712 201 R HA 0.560 4.900 4.340 -0.000 0.000 0.272 201 R C -1.561 174.839 176.300 0.167 0.000 1.032 201 R CA -0.662 55.502 56.100 0.107 0.000 0.874 201 R CB 0.887 31.229 30.300 0.069 0.000 1.256 201 R HN -0.079 nan 8.270 nan 0.000 0.468 202 I N 1.898 122.535 120.570 0.111 0.000 2.468 202 I HA 0.357 4.527 4.170 -0.000 0.000 0.285 202 I C -0.901 175.254 176.117 0.063 0.000 1.039 202 I CA -1.146 60.193 61.300 0.065 0.000 1.074 202 I CB 2.364 40.297 38.000 -0.113 0.000 1.228 202 I HN 0.329 nan 8.210 nan 0.000 0.436 203 V N 7.271 127.221 119.914 0.060 0.000 2.513 203 V HA 0.537 4.657 4.120 -0.000 0.000 0.299 203 V C -0.131 175.982 176.094 0.032 0.000 1.035 203 V CA -0.574 61.748 62.300 0.036 0.000 0.889 203 V CB 1.909 33.755 31.823 0.037 0.000 0.988 203 V HN 0.460 nan 8.190 nan 0.000 0.440 204 L N 4.551 125.784 121.223 0.018 0.000 2.362 204 L HA 0.726 5.066 4.340 -0.000 0.000 0.271 204 L C -0.228 176.714 176.870 0.120 0.000 1.002 204 L CA -0.602 54.267 54.840 0.049 0.000 0.818 204 L CB 2.113 44.176 42.059 0.008 0.000 1.298 204 L HN 0.777 nan 8.230 nan 0.000 0.420 205 E N 1.603 121.913 120.200 0.183 0.000 2.256 205 E HA 0.475 4.825 4.350 -0.000 0.000 0.267 205 E C -0.851 175.876 176.600 0.212 0.000 0.892 205 E CA -1.179 55.345 56.400 0.207 0.000 0.775 205 E CB 2.193 31.954 29.700 0.101 0.000 1.207 205 E HN 0.401 nan 8.360 nan 0.000 0.420 206 R N 1.277 121.846 120.500 0.115 0.000 2.505 206 R HA -0.134 4.206 4.340 -0.000 0.000 0.274 206 R C -0.469 175.741 176.300 -0.150 0.000 0.955 206 R CA 0.409 56.386 56.100 -0.205 0.000 1.109 206 R CB 0.160 30.393 30.300 -0.112 0.000 0.890 206 R HN 0.521 nan 8.270 nan 0.000 0.415 207 N N 5.199 123.756 118.700 -0.238 0.000 2.485 207 N HA 0.225 4.965 4.740 -0.000 0.000 0.243 207 N C -2.108 173.381 175.510 -0.035 0.000 0.987 207 N CA -2.313 50.682 53.050 -0.093 0.000 0.940 207 N CB 1.581 40.018 38.487 -0.084 0.000 1.122 207 N HN 0.290 nan 8.380 nan 0.000 0.509 208 P HA -0.148 nan 4.420 nan 0.000 0.218 208 P C 0.577 177.900 177.300 0.039 0.000 1.148 208 P CA 1.292 64.401 63.100 0.014 0.000 0.822 208 P CB 0.342 32.056 31.700 0.024 0.000 0.784 209 Q N -2.159 117.682 119.800 0.069 0.000 2.451 209 Q HA -0.042 4.298 4.340 -0.000 0.000 0.206 209 Q C 0.468 176.543 176.000 0.126 0.000 0.947 209 Q CA 0.037 55.899 55.803 0.097 0.000 0.937 209 Q CB -0.524 28.289 28.738 0.126 0.000 1.025 209 Q HN 0.346 nan 8.270 nan 0.000 0.511 210 Y N 2.248 122.523 120.300 -0.041 0.000 2.610 210 Y HA -0.148 4.402 4.550 -0.000 0.000 0.332 210 Y C 1.299 177.164 175.900 -0.059 0.000 1.201 210 Y CA -0.799 57.247 58.100 -0.090 0.000 1.465 210 Y CB 0.335 38.663 38.460 -0.221 0.000 1.283 210 Y HN 0.231 nan 8.280 nan 0.000 0.563 211 W N 4.029 124.999 121.300 -0.550 0.000 2.421 211 W HA -0.135 4.525 4.660 -0.000 0.000 0.270 211 W C -0.157 176.050 176.519 -0.521 0.000 1.233 211 W CA 1.230 58.300 57.345 -0.457 0.000 1.226 211 W CB -0.111 29.137 29.460 -0.354 0.000 1.121 211 W HN 0.557 nan 8.180 nan 0.000 0.579 212 D N 0.423 119.894 120.400 -1.549 0.000 2.538 212 D HA -0.007 4.632 4.640 -0.000 0.000 0.231 212 D C 1.438 177.443 176.300 -0.491 0.000 1.229 212 D CA -0.084 53.265 54.000 -1.085 0.000 0.828 212 D CB -0.531 39.180 40.800 -1.816 0.000 1.035 212 D HN -0.134 nan 8.370 nan 0.000 0.495 213 N N 0.614 119.136 118.700 -0.297 0.000 2.192 213 N HA -0.202 4.537 4.740 -0.000 0.000 0.188 213 N C 1.677 177.142 175.510 -0.076 0.000 1.013 213 N CA 1.542 54.543 53.050 -0.082 0.000 0.863 213 N CB -0.041 38.419 38.487 -0.045 0.000 0.990 213 N HN 0.221 nan 8.380 nan 0.000 0.430 214 A N 0.700 123.471 122.820 -0.083 0.000 1.917 214 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 214 A C 1.921 179.480 177.584 -0.041 0.000 1.182 214 A CA 1.617 53.626 52.037 -0.047 0.000 0.633 214 A CB -0.375 18.605 19.000 -0.033 0.000 0.819 214 A HN 0.437 nan 8.150 nan 0.000 0.448 215 K N -0.199 120.168 120.400 -0.056 0.000 2.426 215 K HA 0.047 4.367 4.320 -0.000 0.000 0.193 215 K C -0.144 176.454 176.600 -0.005 0.000 1.028 215 K CA 0.279 56.547 56.287 -0.032 0.000 1.047 215 K CB -0.140 32.338 32.500 -0.038 0.000 0.821 215 K HN 0.349 nan 8.250 nan 0.000 0.513 216 T N 1.346 115.894 114.554 -0.009 0.000 2.901 216 T HA 0.071 4.421 4.350 -0.000 0.000 0.301 216 T C 1.448 176.175 174.700 0.045 0.000 1.012 216 T CA -0.208 61.904 62.100 0.020 0.000 1.135 216 T CB 1.761 70.599 68.868 -0.051 0.000 0.936 216 T HN -0.187 nan 8.240 nan 0.000 0.539 217 V N 2.890 122.866 119.914 0.103 0.000 2.627 217 V HA 0.176 4.296 4.120 -0.000 0.000 0.239 217 V C 0.892 177.069 176.094 0.139 0.000 1.077 217 V CA 0.291 62.660 62.300 0.115 0.000 1.103 217 V CB -0.063 31.857 31.823 0.161 0.000 0.802 217 V HN 0.688 nan 8.190 nan 0.000 0.482 218 I N 2.108 122.794 120.570 0.193 0.000 2.648 218 I HA 0.052 4.222 4.170 -0.000 0.000 0.284 218 I C 1.200 177.465 176.117 0.247 0.000 1.153 218 I CA 0.684 62.103 61.300 0.197 0.000 1.426 218 I CB 0.379 38.481 38.000 0.170 0.000 1.381 218 I HN 0.160 nan 8.210 nan 0.000 0.571 219 N N 3.337 122.143 118.700 0.177 0.000 2.407 219 N HA 0.070 4.810 4.740 -0.000 0.000 0.182 219 N C -0.013 175.609 175.510 0.188 0.000 1.079 219 N CA 0.301 53.448 53.050 0.162 0.000 0.882 219 N CB 0.364 38.901 38.487 0.085 0.000 1.106 219 N HN 0.600 nan 8.380 nan 0.000 0.461 220 Q N 0.826 120.701 119.800 0.126 0.000 2.271 220 Q HA 0.443 4.783 4.340 -0.000 0.000 0.268 220 Q C -1.963 174.013 176.000 -0.041 0.000 1.021 220 Q CA -0.420 55.420 55.803 0.062 0.000 0.802 220 Q CB 2.877 31.635 28.738 0.035 0.000 1.282 220 Q HN -0.085 nan 8.270 nan 0.000 0.431 221 V N 3.050 122.881 119.914 -0.139 0.000 2.588 221 V HA 0.665 4.785 4.120 -0.000 0.000 0.304 221 V C -1.194 174.757 176.094 -0.238 0.000 1.042 221 V CA -0.014 62.121 62.300 -0.274 0.000 0.877 221 V CB 2.242 33.778 31.823 -0.478 0.000 0.996 221 V HN 0.821 nan 8.190 nan 0.000 0.425 222 T N 6.942 121.341 114.554 -0.258 0.000 2.797 222 T HA 0.569 4.919 4.350 -0.000 0.000 0.279 222 T C -1.317 173.220 174.700 -0.272 0.000 0.991 222 T CA 0.085 62.084 62.100 -0.169 0.000 0.979 222 T CB 0.870 69.684 68.868 -0.089 0.000 0.943 222 T HN 0.578 nan 8.240 nan 0.000 0.444 223 Y N 2.865 123.113 120.300 -0.086 0.000 2.342 223 Y HA 0.516 5.066 4.550 -0.000 0.000 0.338 223 Y C 0.051 175.906 175.900 -0.074 0.000 0.965 223 Y CA -0.904 57.137 58.100 -0.099 0.000 1.159 223 Y CB 0.788 39.164 38.460 -0.140 0.000 1.157 223 Y HN 0.442 nan 8.280 nan 0.000 0.486 224 L N 6.537 127.796 121.223 0.059 0.000 2.360 224 L HA 0.526 4.866 4.340 -0.000 0.000 0.271 224 L C -2.049 174.814 176.870 -0.011 0.000 1.057 224 L CA -1.862 52.992 54.840 0.022 0.000 0.803 224 L CB 1.590 43.649 42.059 -0.000 0.000 1.207 224 L HN 0.426 nan 8.230 nan 0.000 0.445 225 P HA 0.313 nan 4.420 nan 0.000 0.235 225 P C -0.628 176.624 177.300 -0.080 0.000 1.870 225 P CA -0.097 62.959 63.100 -0.073 0.000 1.086 225 P CB -0.009 31.684 31.700 -0.012 0.000 1.797 226 I N 0.996 121.513 120.570 -0.088 0.000 2.297 226 I HA 0.111 4.281 4.170 -0.000 0.000 0.291 226 I C 1.681 177.740 176.117 -0.096 0.000 1.033 226 I CA -0.093 61.169 61.300 -0.063 0.000 1.253 226 I CB 1.274 39.254 38.000 -0.033 0.000 1.396 226 I HN 0.022 nan 8.210 nan 0.000 0.476 227 S N 2.365 118.017 115.700 -0.080 0.000 2.470 227 S HA -0.043 4.427 4.470 -0.000 0.000 0.225 227 S C 1.121 175.697 174.600 -0.041 0.000 1.006 227 S CA -0.165 57.985 58.200 -0.084 0.000 0.934 227 S CB 0.018 63.185 63.200 -0.055 0.000 0.778 227 S HN 0.608 nan 8.310 nan 0.000 0.517 228 S N 1.525 117.212 115.700 -0.022 0.000 2.465 228 S HA 0.166 4.636 4.470 -0.000 0.000 0.280 228 S C 0.645 175.237 174.600 -0.013 0.000 1.232 228 S CA -0.494 57.700 58.200 -0.011 0.000 1.066 228 S CB 0.506 63.705 63.200 -0.001 0.000 0.929 228 S HN 0.361 nan 8.310 nan 0.000 0.494 229 E N 3.825 124.015 120.200 -0.017 0.000 2.268 229 E HA -0.035 4.314 4.350 -0.000 0.000 0.195 229 E C 1.746 178.340 176.600 -0.010 0.000 0.995 229 E CA 0.702 57.094 56.400 -0.013 0.000 0.836 229 E CB -0.134 29.550 29.700 -0.027 0.000 0.763 229 E HN 0.524 nan 8.360 nan 0.000 0.491 230 V N 0.272 120.182 119.914 -0.007 0.000 2.302 230 V HA -0.213 3.907 4.120 -0.000 0.000 0.243 230 V C 2.024 178.121 176.094 0.006 0.000 1.036 230 V CA 2.058 64.358 62.300 -0.000 0.000 1.020 230 V CB -0.541 31.281 31.823 -0.000 0.000 0.657 230 V HN 0.306 nan 8.190 nan 0.000 0.453 231 T N -0.228 114.330 114.554 0.006 0.000 2.721 231 T HA -0.278 4.072 4.350 -0.000 0.000 0.268 231 T C 1.623 176.332 174.700 0.015 0.000 1.038 231 T CA 2.113 64.219 62.100 0.010 0.000 1.145 231 T CB -0.364 68.508 68.868 0.007 0.000 0.858 231 T HN 0.636 nan 8.240 nan 0.000 0.459 232 D N 0.592 120.998 120.400 0.010 0.000 2.084 232 D HA -0.073 4.567 4.640 -0.000 0.000 0.196 232 D C 2.050 178.367 176.300 0.029 0.000 0.985 232 D CA 0.779 54.788 54.000 0.015 0.000 0.826 232 D CB -0.297 40.506 40.800 0.005 0.000 0.978 232 D HN 0.205 nan 8.370 nan 0.000 0.456 233 V N 0.770 120.689 119.914 0.009 0.000 2.594 233 V HA -0.147 3.972 4.120 -0.000 0.000 0.253 233 V C 1.664 177.805 176.094 0.077 0.000 1.069 233 V CA 1.507 63.815 62.300 0.013 0.000 1.082 233 V CB -0.628 31.187 31.823 -0.013 0.000 0.680 233 V HN 0.268 nan 8.190 nan 0.000 0.469 234 N N -0.220 118.512 118.700 0.054 0.000 2.398 234 N HA 0.057 4.797 4.740 -0.000 0.000 0.188 234 N C 1.704 177.245 175.510 0.052 0.000 1.122 234 N CA 0.470 53.550 53.050 0.050 0.000 0.866 234 N CB 0.083 38.587 38.487 0.028 0.000 0.970 234 N HN 0.463 nan 8.380 nan 0.000 0.462 235 R N -1.453 119.088 120.500 0.068 0.000 2.335 235 R HA 0.125 4.464 4.340 -0.000 0.000 0.210 235 R C 1.129 177.480 176.300 0.085 0.000 0.892 235 R CA -0.006 56.128 56.100 0.057 0.000 1.048 235 R CB 0.271 30.595 30.300 0.041 0.000 1.067 235 R HN 0.204 nan 8.270 nan 0.000 0.524 236 Y N 0.881 121.164 120.300 -0.029 0.000 2.222 236 Y HA 0.078 4.628 4.550 -0.000 0.000 0.290 236 Y C 2.223 178.099 175.900 -0.041 0.000 1.123 236 Y CA 0.940 59.012 58.100 -0.047 0.000 1.120 236 Y CB 0.028 38.443 38.460 -0.076 0.000 1.060 236 Y HN -0.280 nan 8.280 nan 0.000 0.508 237 R N 0.313 120.935 120.500 0.204 0.000 2.134 237 R HA -0.196 4.144 4.340 -0.000 0.000 0.248 237 R C 1.989 178.264 176.300 -0.042 0.000 1.143 237 R CA 1.936 58.070 56.100 0.057 0.000 0.957 237 R CB -0.758 29.595 30.300 0.088 0.000 0.867 237 R HN 0.487 nan 8.270 nan 0.000 0.441 238 S N -0.701 114.993 115.700 -0.009 0.000 2.906 238 S HA 0.115 4.585 4.470 -0.000 0.000 0.234 238 S C 1.156 175.743 174.600 -0.021 0.000 0.973 238 S CA 0.483 58.676 58.200 -0.012 0.000 1.036 238 S CB 0.228 63.431 63.200 0.006 0.000 0.798 238 S HN 0.602 nan 8.310 nan 0.000 0.498 239 G N 1.923 110.687 108.800 -0.060 0.000 2.435 239 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.245 239 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.245 239 G C 0.698 175.597 174.900 -0.002 0.000 1.073 239 G CA 0.452 45.534 45.100 -0.030 0.000 0.638 239 G HN 0.627 nan 8.290 nan 0.000 0.521 240 E N 0.182 120.385 120.200 0.005 0.000 2.515 240 E HA 0.198 4.548 4.350 -0.000 0.000 0.201 240 E C 0.862 177.478 176.600 0.027 0.000 1.071 240 E CA 0.567 56.978 56.400 0.020 0.000 0.880 240 E CB 0.225 29.936 29.700 0.018 0.000 0.828 240 E HN 0.614 nan 8.360 nan 0.000 0.540 241 I N 0.251 120.837 120.570 0.028 0.000 2.647 241 I HA 0.100 4.270 4.170 -0.000 0.000 0.295 241 I C 0.352 176.502 176.117 0.056 0.000 1.078 241 I CA -0.532 60.801 61.300 0.055 0.000 1.048 241 I CB 2.307 40.368 38.000 0.102 0.000 1.239 241 I HN -0.162 nan 8.210 nan 0.000 0.421 242 D N 4.361 124.783 120.400 0.037 0.000 2.379 242 D HA 0.212 4.852 4.640 -0.000 0.000 0.218 242 D C 0.078 176.387 176.300 0.014 0.000 1.006 242 D CA 1.091 55.074 54.000 -0.029 0.000 0.893 242 D CB 0.850 41.630 40.800 -0.034 0.000 1.019 242 D HN 0.346 nan 8.370 nan 0.000 0.503 243 M N 1.451 121.035 119.600 -0.027 0.000 2.151 243 M HA 0.171 4.651 4.480 -0.000 0.000 0.290 243 M C -0.259 175.966 176.300 -0.125 0.000 0.965 243 M CA -0.432 54.787 55.300 -0.134 0.000 0.930 243 M CB 2.428 34.900 32.600 -0.213 0.000 1.560 243 M HN -0.187 nan 8.290 nan 0.000 0.438 244 T N -0.545 113.873 114.554 -0.228 0.000 2.766 244 T HA 0.230 4.580 4.350 -0.000 0.000 0.295 244 T C -0.189 174.464 174.700 -0.079 0.000 1.024 244 T CA -0.351 61.654 62.100 -0.157 0.000 1.018 244 T CB 0.850 69.571 68.868 -0.245 0.000 1.002 244 T HN 0.465 nan 8.240 nan 0.000 0.532 245 Y N 2.056 122.275 120.300 -0.135 0.000 2.385 245 Y HA 0.205 4.755 4.550 -0.000 0.000 0.346 245 Y C 1.042 176.872 175.900 -0.117 0.000 1.270 245 Y CA -0.885 57.148 58.100 -0.112 0.000 1.472 245 Y CB 0.430 38.833 38.460 -0.095 0.000 1.354 245 Y HN 0.802 nan 8.280 nan 0.000 0.611 246 N N 2.938 121.176 118.700 -0.771 0.000 3.324 246 N HA 0.130 4.870 4.740 -0.000 0.000 0.302 246 N C -1.797 173.490 175.510 -0.372 0.000 1.360 246 N CA -0.231 52.510 53.050 -0.515 0.000 1.190 246 N CB -0.678 37.531 38.487 -0.463 0.000 1.462 246 N HN 0.403 nan 8.380 nan 0.000 0.532 247 N N 1.222 119.812 118.700 -0.182 0.000 2.581 247 N HA 0.227 4.967 4.740 -0.000 0.000 0.279 247 N C -0.901 174.585 175.510 -0.041 0.000 1.124 247 N CA -0.260 52.777 53.050 -0.021 0.000 0.833 247 N CB 1.194 39.729 38.487 0.080 0.000 1.338 247 N HN 0.253 nan 8.380 nan 0.000 0.533 248 M N 2.678 122.235 119.600 -0.072 0.000 2.188 248 M HA 0.408 4.888 4.480 -0.000 0.000 0.357 248 M C -2.091 174.167 176.300 -0.070 0.000 1.204 248 M CA -1.998 53.268 55.300 -0.057 0.000 1.095 248 M CB 0.943 33.519 32.600 -0.041 0.000 1.604 248 M HN 0.169 nan 8.290 nan 0.000 0.464 249 P HA 0.160 nan 4.420 nan 0.000 0.272 249 P C 0.492 177.779 177.300 -0.022 0.000 1.223 249 P CA -0.037 63.042 63.100 -0.035 0.000 0.784 249 P CB 1.034 32.725 31.700 -0.014 0.000 0.923 250 I N 0.772 121.316 120.570 -0.044 0.000 2.406 250 I HA -0.186 3.984 4.170 -0.000 0.000 0.249 250 I C 2.138 178.263 176.117 0.012 0.000 1.122 250 I CA 1.207 62.485 61.300 -0.037 0.000 1.431 250 I CB -0.528 37.430 38.000 -0.069 0.000 1.087 250 I HN 0.269 nan 8.210 nan 0.000 0.424 251 E N 1.379 121.580 120.200 0.003 0.000 2.065 251 E HA -0.214 4.135 4.350 -0.000 0.000 0.201 251 E C 1.632 178.245 176.600 0.020 0.000 1.016 251 E CA 1.604 58.008 56.400 0.007 0.000 0.818 251 E CB -0.293 29.407 29.700 0.000 0.000 0.749 251 E HN 0.563 nan 8.360 nan 0.000 0.453 252 L N -2.158 119.086 121.223 0.033 0.000 2.959 252 L HA 0.386 4.725 4.340 -0.000 0.000 0.259 252 L C 1.472 178.368 176.870 0.042 0.000 1.185 252 L CA -0.388 54.467 54.840 0.024 0.000 0.998 252 L CB -0.114 41.948 42.059 0.005 0.000 1.337 252 L HN -0.075 nan 8.230 nan 0.000 0.555 253 F N 1.846 121.760 119.950 -0.060 0.000 2.046 253 F HA -0.228 4.299 4.527 -0.000 0.000 0.297 253 F C 2.491 178.257 175.800 -0.058 0.000 1.123 253 F CA 2.071 60.030 58.000 -0.068 0.000 1.199 253 F CB -0.167 38.786 39.000 -0.079 0.000 0.972 253 F HN 0.124 nan 8.300 nan 0.000 0.474 254 Q N 0.548 120.348 119.800 0.000 0.000 2.007 254 Q HA -0.394 3.946 4.340 -0.000 0.000 0.214 254 Q C 2.202 178.102 176.000 -0.166 0.000 1.031 254 Q CA 3.094 58.844 55.803 -0.089 0.000 0.886 254 Q CB -0.713 28.021 28.738 -0.008 0.000 0.992 254 Q HN 0.634 nan 8.270 nan 0.000 0.415 255 K N 0.833 121.169 120.400 -0.106 0.000 2.032 255 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 255 K C 1.932 178.451 176.600 -0.134 0.000 1.048 255 K CA 1.889 58.117 56.287 -0.097 0.000 0.927 255 K CB -0.472 31.994 32.500 -0.057 0.000 0.712 255 K HN 0.177 nan 8.250 nan 0.000 0.441 256 L N 1.295 122.419 121.223 -0.164 0.000 2.450 256 L HA -0.065 4.275 4.340 -0.000 0.000 0.224 256 L C 2.275 179.003 176.870 -0.235 0.000 1.149 256 L CA 1.177 55.914 54.840 -0.171 0.000 0.816 256 L CB -0.507 41.458 42.059 -0.158 0.000 0.932 256 L HN 0.306 nan 8.230 nan 0.000 0.449 257 K N 0.536 120.733 120.400 -0.338 0.000 2.504 257 K HA -0.042 4.278 4.320 -0.000 0.000 0.199 257 K C 1.352 177.839 176.600 -0.189 0.000 1.028 257 K CA 0.608 56.700 56.287 -0.325 0.000 1.164 257 K CB 0.216 32.399 32.500 -0.529 0.000 0.877 257 K HN 0.050 nan 8.250 nan 0.000 0.508 258 K N -0.700 119.614 120.400 -0.143 0.000 2.596 258 K HA 0.133 4.453 4.320 -0.000 0.000 0.202 258 K C 0.837 177.393 176.600 -0.073 0.000 1.638 258 K CA 0.049 56.279 56.287 -0.094 0.000 1.022 258 K CB 0.194 32.643 32.500 -0.084 0.000 1.382 258 K HN 0.172 nan 8.250 nan 0.000 0.622 259 E N 0.258 120.410 120.200 -0.081 0.000 2.060 259 E HA 0.121 4.470 4.350 -0.000 0.000 0.189 259 E C 0.164 176.734 176.600 -0.050 0.000 0.974 259 E CA 1.308 57.674 56.400 -0.057 0.000 0.808 259 E CB 0.376 30.044 29.700 -0.054 0.000 0.768 259 E HN 0.441 nan 8.360 nan 0.000 0.453 260 I N -2.784 117.747 120.570 -0.064 0.000 2.926 260 I HA 0.308 4.478 4.170 -0.000 0.000 0.295 260 I C -2.364 173.711 176.117 -0.071 0.000 1.463 260 I CA -1.634 59.635 61.300 -0.052 0.000 0.892 260 I CB 1.535 39.522 38.000 -0.022 0.000 1.874 260 I HN -0.198 nan 8.210 nan 0.000 0.620 261 P HA -0.135 nan 4.420 nan 0.000 0.218 261 P C 0.730 177.991 177.300 -0.065 0.000 1.146 261 P CA 1.400 64.451 63.100 -0.081 0.000 0.813 261 P CB 0.127 31.788 31.700 -0.066 0.000 0.778 262 N N -0.355 118.314 118.700 -0.052 0.000 2.422 262 N HA -0.024 4.716 4.740 -0.000 0.000 0.181 262 N C 1.323 176.800 175.510 -0.056 0.000 1.080 262 N CA 0.562 53.585 53.050 -0.046 0.000 0.893 262 N CB -0.091 38.374 38.487 -0.036 0.000 0.973 262 N HN 0.369 nan 8.380 nan 0.000 0.456 263 E N -0.182 119.983 120.200 -0.059 0.000 2.472 263 E HA 0.114 4.464 4.350 -0.000 0.000 0.196 263 E C -0.317 176.221 176.600 -0.103 0.000 1.033 263 E CA 0.045 56.410 56.400 -0.059 0.000 0.886 263 E CB 0.844 30.561 29.700 0.029 0.000 0.944 263 E HN -0.054 nan 8.360 nan 0.000 0.492 264 V N 3.550 123.405 119.914 -0.098 0.000 2.304 264 V HA 0.182 4.301 4.120 -0.000 0.000 0.269 264 V C -0.098 175.963 176.094 -0.055 0.000 1.036 264 V CA -0.581 61.658 62.300 -0.102 0.000 0.840 264 V CB 0.428 32.171 31.823 -0.133 0.000 1.036 264 V HN 0.112 nan 8.190 nan 0.000 0.466 265 R N 3.874 124.339 120.500 -0.057 0.000 2.221 265 R HA 0.551 4.891 4.340 -0.000 0.000 0.327 265 R C -0.839 175.469 176.300 0.014 0.000 1.033 265 R CA -0.466 55.630 56.100 -0.006 0.000 0.887 265 R CB 1.599 31.909 30.300 0.016 0.000 1.057 265 R HN 0.396 nan 8.270 nan 0.000 0.455 266 V N 4.494 124.427 119.914 0.031 0.000 2.357 266 V HA 0.283 4.403 4.120 -0.000 0.000 0.281 266 V C -0.369 175.734 176.094 0.015 0.000 1.015 266 V CA -0.600 61.721 62.300 0.035 0.000 0.827 266 V CB 1.570 33.437 31.823 0.072 0.000 1.018 266 V HN 0.667 nan 8.190 nan 0.000 0.432 267 D N 4.906 125.307 120.400 0.001 0.000 2.531 267 D HA 0.499 5.139 4.640 -0.000 0.000 0.244 267 D C -2.819 173.486 176.300 0.008 0.000 1.090 267 D CA -1.458 52.535 54.000 -0.012 0.000 0.989 267 D CB 2.906 43.685 40.800 -0.036 0.000 1.433 267 D HN 0.192 nan 8.370 nan 0.000 0.492 268 P HA 0.100 nan 4.420 nan 0.000 0.269 268 P C -0.984 176.429 177.300 0.188 0.000 1.209 268 P CA 0.100 63.214 63.100 0.024 0.000 0.776 268 P CB 0.287 31.936 31.700 -0.084 0.000 0.876 269 Y N 1.843 122.227 120.300 0.140 0.000 2.441 269 Y HA 0.319 4.869 4.550 -0.000 0.000 0.334 269 Y C -0.701 175.364 175.900 0.274 0.000 1.061 269 Y CA -1.366 56.833 58.100 0.165 0.000 1.032 269 Y CB 1.407 39.947 38.460 0.134 0.000 1.266 269 Y HN 0.155 nan 8.280 nan 0.000 0.441 270 L N 5.960 127.312 121.223 0.214 0.000 2.533 270 L HA 0.274 4.614 4.340 -0.000 0.000 0.239 270 L C -0.819 176.026 176.870 -0.041 0.000 1.376 270 L CA 0.261 55.134 54.840 0.054 0.000 1.240 270 L CB -0.789 41.294 42.059 0.041 0.000 1.487 270 L HN 0.523 nan 8.230 nan 0.000 0.419 271 c N -0.967 117.579 118.600 -0.090 0.000 2.802 271 c HA 0.714 5.284 4.570 -0.000 0.000 0.307 271 c C 0.342 174.608 174.090 0.293 0.000 1.222 271 c CA -0.723 55.530 56.329 -0.127 0.000 1.580 271 c CB 2.062 44.017 42.510 -0.924 0.000 2.119 271 c HN 0.400 nan 8.230 nan 0.000 0.479 272 T N 1.094 115.906 114.554 0.431 0.000 2.848 272 T HA 0.439 4.789 4.350 -0.000 0.000 0.285 272 T C -1.358 173.675 174.700 0.554 0.000 0.995 272 T CA -0.181 62.204 62.100 0.476 0.000 0.970 272 T CB 0.906 69.972 68.868 0.330 0.000 0.976 272 T HN 0.558 nan 8.240 nan 0.000 0.441 273 Y N 4.631 124.972 120.300 0.069 0.000 2.320 273 Y HA 0.575 5.125 4.550 -0.000 0.000 0.334 273 Y C -0.882 174.935 175.900 -0.138 0.000 1.055 273 Y CA -0.800 57.160 58.100 -0.234 0.000 1.143 273 Y CB 0.492 38.167 38.460 -1.309 0.000 1.193 273 Y HN 0.703 nan 8.280 nan 0.000 0.477 274 Y N 2.385 122.503 120.300 -0.303 0.000 2.670 274 Y HA 0.575 5.125 4.550 -0.000 0.000 0.334 274 Y C -2.398 173.246 175.900 -0.426 0.000 1.185 274 Y CA -2.427 55.550 58.100 -0.205 0.000 1.053 274 Y CB 0.583 39.011 38.460 -0.053 0.000 1.298 274 Y HN 0.420 nan 8.280 nan 0.000 0.459 275 Y N 1.277 121.663 120.300 0.143 0.000 2.353 275 Y HA 0.334 4.884 4.550 -0.000 0.000 0.340 275 Y C 0.283 176.246 175.900 0.104 0.000 0.972 275 Y CA -0.725 57.421 58.100 0.077 0.000 1.157 275 Y CB 1.388 39.992 38.460 0.239 0.000 1.157 275 Y HN 0.698 nan 8.280 nan 0.000 0.495 276 E N 4.269 124.502 120.200 0.054 0.000 2.289 276 E HA 0.345 4.695 4.350 -0.000 0.000 0.278 276 E C -1.018 175.673 176.600 0.152 0.000 1.032 276 E CA -0.282 56.190 56.400 0.119 0.000 0.854 276 E CB 0.650 30.336 29.700 -0.025 0.000 1.046 276 E HN 0.610 nan 8.360 nan 0.000 0.409 277 I N 4.176 124.782 120.570 0.060 0.000 2.359 277 I HA 0.108 4.278 4.170 -0.000 0.000 0.294 277 I C 0.209 176.267 176.117 -0.097 0.000 0.987 277 I CA -0.865 60.370 61.300 -0.107 0.000 1.225 277 I CB 1.318 39.230 38.000 -0.146 0.000 1.366 277 I HN 0.490 nan 8.210 nan 0.000 0.466 278 N N 6.071 124.566 118.700 -0.340 0.000 2.400 278 N HA 0.036 4.775 4.740 -0.000 0.000 0.267 278 N C 0.525 175.924 175.510 -0.185 0.000 1.208 278 N CA 0.465 53.261 53.050 -0.424 0.000 0.951 278 N CB 0.140 38.019 38.487 -1.013 0.000 1.227 278 N HN 0.526 nan 8.380 nan 0.000 0.488 279 N N 1.737 120.415 118.700 -0.037 0.000 2.512 279 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 279 N C 0.270 175.782 175.510 0.004 0.000 1.073 279 N CA 0.531 53.592 53.050 0.018 0.000 0.911 279 N CB 0.425 38.966 38.487 0.091 0.000 0.964 279 N HN 0.586 nan 8.380 nan 0.000 0.447 280 Q N 0.474 120.250 119.800 -0.041 0.000 2.384 280 Q HA 0.112 4.452 4.340 -0.000 0.000 0.207 280 Q C 0.280 176.238 176.000 -0.070 0.000 0.904 280 Q CA 0.283 56.053 55.803 -0.055 0.000 0.933 280 Q CB 0.385 29.076 28.738 -0.078 0.000 1.077 280 Q HN 0.166 nan 8.270 nan 0.000 0.522 281 K N 1.031 121.383 120.400 -0.080 0.000 2.248 281 K HA 0.454 4.773 4.320 -0.000 0.000 0.281 281 K C -0.614 176.000 176.600 0.023 0.000 1.054 281 K CA -0.210 56.048 56.287 -0.048 0.000 0.903 281 K CB 0.908 33.351 32.500 -0.096 0.000 1.077 281 K HN -0.009 nan 8.250 nan 0.000 0.474 282 A N 5.253 128.062 122.820 -0.019 0.000 2.498 282 A HA 0.179 4.499 4.320 -0.000 0.000 0.239 282 A C -1.628 175.882 177.584 -0.123 0.000 1.068 282 A CA -0.923 51.078 52.037 -0.060 0.000 0.766 282 A CB -0.096 18.878 19.000 -0.044 0.000 1.003 282 A HN 0.813 nan 8.150 nan 0.000 0.497 283 P HA 0.129 nan 4.420 nan 0.000 0.262 283 P C 0.258 177.277 177.300 -0.468 0.000 1.304 283 P CA 0.251 63.153 63.100 -0.329 0.000 0.859 283 P CB 0.010 31.557 31.700 -0.256 0.000 1.310 284 F N 1.877 121.736 119.950 -0.153 0.000 2.771 284 F HA -0.035 4.492 4.527 -0.000 0.000 0.299 284 F C 1.816 177.542 175.800 -0.124 0.000 1.177 284 F CA 0.577 58.466 58.000 -0.185 0.000 1.450 284 F CB -1.069 37.785 39.000 -0.244 0.000 1.114 284 F HN 0.071 nan 8.300 nan 0.000 0.587 285 N N -0.650 118.055 118.700 0.008 0.000 2.398 285 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 285 N C -0.261 175.242 175.510 -0.012 0.000 1.122 285 N CA 0.269 53.320 53.050 0.002 0.000 0.866 285 N CB -0.387 38.092 38.487 -0.014 0.000 0.970 285 N HN 0.146 nan 8.380 nan 0.000 0.462 286 D N 0.488 120.869 120.400 -0.033 0.000 2.280 286 D HA 0.047 4.687 4.640 -0.000 0.000 0.236 286 D C 0.884 177.172 176.300 -0.020 0.000 1.082 286 D CA -0.613 53.372 54.000 -0.026 0.000 0.834 286 D CB 2.324 43.106 40.800 -0.029 0.000 1.100 286 D HN -0.176 nan 8.370 nan 0.000 0.486 287 V N 5.670 125.581 119.914 -0.005 0.000 2.568 287 V HA -0.221 3.899 4.120 -0.000 0.000 0.253 287 V C 2.096 178.179 176.094 -0.018 0.000 1.072 287 V CA 1.809 64.106 62.300 -0.004 0.000 1.084 287 V CB -0.230 31.600 31.823 0.012 0.000 0.676 287 V HN 0.529 nan 8.190 nan 0.000 0.469 288 R N -0.818 119.673 120.500 -0.015 0.000 2.075 288 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 288 R C 2.173 178.450 176.300 -0.040 0.000 1.126 288 R CA 1.535 57.627 56.100 -0.013 0.000 0.963 288 R CB -0.546 29.758 30.300 0.006 0.000 0.858 288 R HN 0.479 nan 8.270 nan 0.000 0.435 289 V N 1.156 121.032 119.914 -0.064 0.000 2.307 289 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 289 V C 2.311 178.320 176.094 -0.140 0.000 1.045 289 V CA 1.692 63.904 62.300 -0.146 0.000 1.024 289 V CB -0.468 31.200 31.823 -0.260 0.000 0.651 289 V HN 0.285 nan 8.190 nan 0.000 0.449 290 R N -0.215 120.235 120.500 -0.084 0.000 2.081 290 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 290 R C 2.383 178.624 176.300 -0.099 0.000 1.131 290 R CA 1.948 58.007 56.100 -0.069 0.000 0.960 290 R CB -0.793 29.485 30.300 -0.037 0.000 0.856 290 R HN 0.501 nan 8.270 nan 0.000 0.436 291 T N 0.979 115.477 114.554 -0.094 0.000 2.746 291 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 291 T C 1.970 176.597 174.700 -0.121 0.000 1.039 291 T CA 1.406 63.432 62.100 -0.123 0.000 1.142 291 T CB -0.238 68.579 68.868 -0.086 0.000 0.866 291 T HN 0.385 nan 8.240 nan 0.000 0.444 292 A N 1.388 124.154 122.820 -0.090 0.000 1.877 292 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 292 A C 2.318 179.855 177.584 -0.079 0.000 1.186 292 A CA 1.218 53.212 52.037 -0.071 0.000 0.620 292 A CB -0.901 18.052 19.000 -0.079 0.000 0.822 292 A HN 0.475 nan 8.150 nan 0.000 0.443 293 L N -0.671 120.453 121.223 -0.166 0.000 2.079 293 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 293 L C 2.675 179.651 176.870 0.176 0.000 1.081 293 L CA 2.022 56.739 54.840 -0.204 0.000 0.752 293 L CB -0.451 41.356 42.059 -0.420 0.000 0.896 293 L HN 0.504 nan 8.230 nan 0.000 0.433 294 K N 0.678 121.092 120.400 0.024 0.000 2.025 294 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 294 K C 2.145 178.693 176.600 -0.085 0.000 1.049 294 K CA 1.171 57.444 56.287 -0.025 0.000 0.933 294 K CB -0.010 32.338 32.500 -0.254 0.000 0.714 294 K HN 0.236 nan 8.250 nan 0.000 0.438 295 L N 0.303 121.440 121.223 -0.143 0.000 2.109 295 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 295 L C 2.454 179.416 176.870 0.153 0.000 1.086 295 L CA 1.014 55.823 54.840 -0.053 0.000 0.760 295 L CB -0.345 41.715 42.059 0.002 0.000 0.910 295 L HN 0.255 nan 8.230 nan 0.000 0.437 296 A N -0.395 122.554 122.820 0.215 0.000 2.167 296 A HA 0.036 4.356 4.320 -0.000 0.000 0.214 296 A C 1.170 178.945 177.584 0.317 0.000 1.151 296 A CA -0.010 52.198 52.037 0.285 0.000 0.735 296 A CB -0.270 18.914 19.000 0.307 0.000 0.802 296 A HN 0.287 nan 8.150 nan 0.000 0.467 297 L N 0.872 122.294 121.223 0.331 0.000 2.410 297 L HA 0.126 4.466 4.340 -0.000 0.000 0.273 297 L C -0.623 176.313 176.870 0.110 0.000 1.144 297 L CA -0.332 54.564 54.840 0.094 0.000 0.863 297 L CB 0.543 42.652 42.059 0.083 0.000 1.140 297 L HN 0.119 nan 8.230 nan 0.000 0.463 298 D N 4.773 125.197 120.400 0.039 0.000 2.456 298 D HA 0.146 4.785 4.640 -0.000 0.000 0.219 298 D C 0.996 177.333 176.300 0.061 0.000 1.126 298 D CA -0.209 53.833 54.000 0.069 0.000 0.890 298 D CB 0.908 41.731 40.800 0.038 0.000 1.025 298 D HN 0.538 nan 8.370 nan 0.000 0.511 299 R N 2.160 122.732 120.500 0.119 0.000 2.115 299 R HA -0.096 4.244 4.340 -0.000 0.000 0.230 299 R C 1.281 177.624 176.300 0.073 0.000 1.111 299 R CA 1.120 57.297 56.100 0.128 0.000 0.976 299 R CB 0.146 30.584 30.300 0.231 0.000 0.870 299 R HN 0.390 nan 8.270 nan 0.000 0.445 300 D N 0.317 120.750 120.400 0.054 0.000 2.117 300 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 300 D C 1.643 177.943 176.300 -0.001 0.000 0.987 300 D CA 1.076 55.088 54.000 0.020 0.000 0.829 300 D CB 0.131 40.935 40.800 0.007 0.000 0.961 300 D HN 0.123 nan 8.370 nan 0.000 0.460 301 I N 0.427 120.996 120.570 -0.003 0.000 2.202 301 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 301 I C 1.932 178.025 176.117 -0.041 0.000 1.091 301 I CA 0.480 61.768 61.300 -0.021 0.000 1.368 301 I CB -0.252 37.736 38.000 -0.020 0.000 1.058 301 I HN 0.131 nan 8.210 nan 0.000 0.410 302 I N 0.619 121.167 120.570 -0.037 0.000 2.142 302 I HA -0.211 3.958 4.170 -0.000 0.000 0.240 302 I C 2.618 178.673 176.117 -0.103 0.000 1.078 302 I CA 1.618 62.883 61.300 -0.058 0.000 1.343 302 I CB -1.166 36.821 38.000 -0.021 0.000 1.046 302 I HN 0.061 nan 8.210 nan 0.000 0.405 303 V N 1.193 121.051 119.914 -0.094 0.000 2.302 303 V HA -0.140 3.980 4.120 -0.000 0.000 0.243 303 V C 1.964 177.969 176.094 -0.149 0.000 1.036 303 V CA 1.576 63.773 62.300 -0.172 0.000 1.020 303 V CB -0.674 31.083 31.823 -0.110 0.000 0.657 303 V HN 0.398 nan 8.190 nan 0.000 0.453 304 N N -0.291 118.360 118.700 -0.081 0.000 2.422 304 N HA 0.019 4.759 4.740 -0.000 0.000 0.181 304 N C 1.492 176.968 175.510 -0.057 0.000 1.080 304 N CA 0.687 53.699 53.050 -0.063 0.000 0.893 304 N CB 0.387 38.855 38.487 -0.032 0.000 0.973 304 N HN 0.525 nan 8.380 nan 0.000 0.456 305 K N -1.025 119.339 120.400 -0.060 0.000 2.493 305 K HA 0.243 4.563 4.320 -0.000 0.000 0.201 305 K C 1.545 178.109 176.600 -0.059 0.000 1.355 305 K CA 0.074 56.332 56.287 -0.049 0.000 0.953 305 K CB 0.881 33.359 32.500 -0.035 0.000 1.316 305 K HN -0.176 nan 8.250 nan 0.000 0.522 306 V N 1.371 121.239 119.914 -0.077 0.000 2.575 306 V HA -0.009 4.111 4.120 -0.000 0.000 0.242 306 V C 2.044 178.070 176.094 -0.113 0.000 1.045 306 V CA 1.340 63.590 62.300 -0.083 0.000 1.065 306 V CB 0.171 31.945 31.823 -0.081 0.000 0.717 306 V HN 0.154 nan 8.190 nan 0.000 0.467 307 K N 0.529 120.830 120.400 -0.165 0.000 2.056 307 K HA -0.000 4.319 4.320 -0.000 0.000 0.205 307 K C 0.798 177.265 176.600 -0.221 0.000 1.035 307 K CA 1.052 57.198 56.287 -0.236 0.000 0.955 307 K CB 0.016 32.289 32.500 -0.378 0.000 0.769 307 K HN 0.380 nan 8.250 nan 0.000 0.447 308 N N 0.944 119.520 118.700 -0.207 0.000 2.614 308 N HA -0.181 4.559 4.740 -0.000 0.000 0.276 308 N C -0.831 174.560 175.510 -0.198 0.000 1.119 308 N CA 0.830 53.791 53.050 -0.148 0.000 0.742 308 N CB -0.791 37.661 38.487 -0.059 0.000 0.900 308 N HN 0.536 nan 8.380 nan 0.000 0.549 309 Q N -0.326 119.281 119.800 -0.323 0.000 2.081 309 Q HA 0.294 4.634 4.340 -0.000 0.000 0.220 309 Q C 1.103 176.945 176.000 -0.265 0.000 0.775 309 Q CA 0.294 55.793 55.803 -0.506 0.000 0.983 309 Q CB 0.772 29.008 28.738 -0.837 0.000 1.188 309 Q HN 0.617 nan 8.270 nan 0.000 0.458 310 G N 1.320 110.010 108.800 -0.182 0.000 2.138 310 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.193 310 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.193 310 G C -0.405 174.433 174.900 -0.103 0.000 0.998 310 G CA -0.210 44.830 45.100 -0.100 0.000 0.668 310 G HN 0.225 nan 8.290 nan 0.000 0.516 311 D N 0.481 120.760 120.400 -0.203 0.000 2.357 311 D HA 0.436 5.076 4.640 -0.000 0.000 0.242 311 D C 0.723 176.998 176.300 -0.042 0.000 1.153 311 D CA 0.125 54.024 54.000 -0.169 0.000 0.918 311 D CB 1.168 41.608 40.800 -0.601 0.000 1.181 311 D HN 0.051 nan 8.370 nan 0.000 0.435 312 L N 1.755 123.053 121.223 0.125 0.000 2.317 312 L HA 0.348 4.687 4.340 -0.000 0.000 0.281 312 L C -2.279 174.696 176.870 0.176 0.000 1.024 312 L CA -2.047 52.910 54.840 0.194 0.000 0.810 312 L CB 0.799 43.061 42.059 0.338 0.000 1.240 312 L HN -0.051 nan 8.230 nan 0.000 0.427 313 P HA 0.101 nan 4.420 nan 0.000 0.262 313 P C -0.676 176.650 177.300 0.045 0.000 1.182 313 P CA 0.184 63.401 63.100 0.195 0.000 0.761 313 P CB 0.680 32.591 31.700 0.352 0.000 0.795 314 A N 3.419 126.111 122.820 -0.213 0.000 2.325 314 A HA 0.568 4.888 4.320 -0.000 0.000 0.333 314 A C -0.469 176.901 177.584 -0.357 0.000 1.155 314 A CA -0.415 51.154 52.037 -0.779 0.000 0.814 314 A CB 0.426 18.749 19.000 -1.129 0.000 1.206 314 A HN 0.710 nan 8.150 nan 0.000 0.482 315 Y N 0.203 120.254 120.300 -0.415 0.000 2.626 315 Y HA 0.501 5.051 4.550 -0.000 0.000 0.248 315 Y C 0.286 176.124 175.900 -0.105 0.000 1.147 315 Y CA -0.040 57.814 58.100 -0.410 0.000 1.219 315 Y CB -0.344 37.436 38.460 -1.133 0.000 1.279 315 Y HN 0.702 nan 8.280 nan 0.000 0.541 316 S N -1.919 113.614 115.700 -0.278 0.000 2.688 316 S HA 0.324 4.794 4.470 -0.000 0.000 0.275 316 S C -0.421 174.159 174.600 -0.033 0.000 1.175 316 S CA -0.516 57.618 58.200 -0.109 0.000 0.818 316 S CB 1.242 64.316 63.200 -0.210 0.000 1.157 316 S HN 0.099 nan 8.310 nan 0.000 0.482 317 Y N 1.861 122.036 120.300 -0.209 0.000 2.205 317 Y HA 0.314 4.863 4.550 -0.000 0.000 0.292 317 Y C 1.122 176.772 175.900 -0.417 0.000 1.119 317 Y CA 1.249 59.190 58.100 -0.264 0.000 1.117 317 Y CB -0.825 37.478 38.460 -0.261 0.000 1.037 317 Y HN 0.727 nan 8.280 nan 0.000 0.510 318 T N 5.240 119.480 114.554 -0.523 0.000 2.853 318 T HA 0.141 4.490 4.350 -0.000 0.000 0.298 318 T C -2.575 171.582 174.700 -0.904 0.000 0.978 318 T CA -0.869 60.616 62.100 -1.026 0.000 1.152 318 T CB 0.715 69.211 68.868 -0.620 0.000 0.914 318 T HN 0.087 nan 8.240 nan 0.000 0.539 319 P HA 0.098 nan 4.420 nan 0.000 0.268 319 P C -1.657 174.963 177.300 -1.133 0.000 1.204 319 P CA -1.356 60.944 63.100 -1.334 0.000 0.768 319 P CB 0.249 31.108 31.700 -1.402 0.000 0.842 320 P HA -0.139 nan 4.420 nan 0.000 0.223 320 P C 0.506 177.615 177.300 -0.317 0.000 1.151 320 P CA 1.487 64.285 63.100 -0.504 0.000 0.787 320 P CB -0.356 31.174 31.700 -0.285 0.000 0.788 321 Y N -2.088 118.039 120.300 -0.289 0.000 2.470 321 Y HA 0.396 4.946 4.550 -0.000 0.000 0.284 321 Y C 0.478 176.287 175.900 -0.151 0.000 1.188 321 Y CA -0.969 57.030 58.100 -0.168 0.000 1.269 321 Y CB -1.683 36.700 38.460 -0.127 0.000 1.094 321 Y HN -0.321 nan 8.280 nan 0.000 0.518 322 T N 1.565 115.858 114.554 -0.434 0.000 2.926 322 T HA -0.041 4.309 4.350 -0.000 0.000 0.307 322 T C -0.387 174.227 174.700 -0.144 0.000 1.059 322 T CA -0.255 61.667 62.100 -0.296 0.000 1.122 322 T CB 0.303 68.932 68.868 -0.398 0.000 0.972 322 T HN 0.293 nan 8.240 nan 0.000 0.545 323 D N 1.146 121.502 120.400 -0.074 0.000 2.502 323 D HA 0.337 4.977 4.640 -0.000 0.000 0.249 323 D C 1.289 177.568 176.300 -0.035 0.000 1.188 323 D CA 1.787 55.772 54.000 -0.025 0.000 0.890 323 D CB -0.052 40.749 40.800 0.002 0.000 1.140 323 D HN 0.823 nan 8.370 nan 0.000 0.505 324 G N 2.296 111.096 108.800 0.000 0.000 2.175 324 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 324 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 324 G C 0.345 175.271 174.900 0.043 0.000 0.982 324 G CA -0.018 45.107 45.100 0.041 0.000 0.641 324 G HN 0.821 nan 8.290 nan 0.000 0.527 325 A N 0.057 122.855 122.820 -0.036 0.000 2.328 325 A HA 0.741 5.061 4.320 -0.000 0.000 0.284 325 A C 0.318 177.889 177.584 -0.022 0.000 1.160 325 A CA 0.498 52.503 52.037 -0.053 0.000 0.818 325 A CB 0.709 19.601 19.000 -0.180 0.000 1.087 325 A HN 0.590 nan 8.150 nan 0.000 0.504 326 K N 3.856 124.261 120.400 0.009 0.000 2.624 326 K HA 0.500 4.820 4.320 -0.000 0.000 0.200 326 K C -1.304 175.305 176.600 0.015 0.000 1.036 326 K CA -0.147 56.147 56.287 0.011 0.000 1.029 326 K CB 0.171 32.681 32.500 0.018 0.000 1.317 326 K HN 0.737 nan 8.250 nan 0.000 0.555 327 L N 2.559 123.790 121.223 0.013 0.000 2.379 327 L HA 0.477 4.817 4.340 -0.000 0.000 0.269 327 L C -0.059 176.839 176.870 0.046 0.000 1.084 327 L CA -1.370 53.495 54.840 0.041 0.000 0.802 327 L CB 1.713 43.806 42.059 0.057 0.000 1.175 327 L HN 0.111 nan 8.230 nan 0.000 0.448 328 V N 1.645 121.577 119.914 0.030 0.000 2.407 328 V HA 0.126 4.246 4.120 -0.000 0.000 0.278 328 V C 0.292 176.318 176.094 -0.112 0.000 1.037 328 V CA -0.505 61.776 62.300 -0.032 0.000 0.900 328 V CB 1.388 33.197 31.823 -0.023 0.000 0.983 328 V HN 0.699 nan 8.190 nan 0.000 0.459 329 E N 6.787 126.818 120.200 -0.281 0.000 2.324 329 E HA 0.194 4.544 4.350 -0.000 0.000 0.271 329 E C -2.167 174.182 176.600 -0.418 0.000 1.028 329 E CA -1.365 54.662 56.400 -0.621 0.000 0.890 329 E CB 0.897 30.225 29.700 -0.621 0.000 1.004 329 E HN 0.490 nan 8.360 nan 0.000 0.431 330 P HA 0.019 nan 4.420 nan 0.000 0.274 330 P C 0.346 177.349 177.300 -0.494 0.000 1.237 330 P CA -0.167 62.684 63.100 -0.416 0.000 0.793 330 P CB 0.848 32.258 31.700 -0.483 0.000 0.977 331 E N 1.220 121.219 120.200 -0.335 0.000 2.097 331 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 331 E C 1.768 177.877 176.600 -0.818 0.000 1.000 331 E CA 1.652 57.831 56.400 -0.368 0.000 0.804 331 E CB -0.281 29.330 29.700 -0.149 0.000 0.740 331 E HN 0.707 nan 8.360 nan 0.000 0.454 332 W N -0.492 120.274 121.300 -0.890 0.000 2.425 332 W HA -0.112 4.547 4.660 -0.000 0.000 0.277 332 W C 1.650 177.833 176.519 -0.561 0.000 1.231 332 W CA 0.053 56.617 57.345 -1.301 0.000 1.248 332 W CB -1.017 27.971 29.460 -0.786 0.000 1.117 332 W HN -0.080 nan 8.180 nan 0.000 0.568 333 F N 2.657 121.996 119.950 -1.019 0.000 2.407 333 F HA 0.069 4.595 4.527 -0.000 0.000 0.299 333 F C 2.172 177.754 175.800 -0.363 0.000 1.097 333 F CA 1.285 58.824 58.000 -0.769 0.000 1.422 333 F CB -0.185 38.204 39.000 -1.019 0.000 1.067 333 F HN -0.255 nan 8.300 nan 0.000 0.539 334 K N -0.939 119.261 120.400 -0.332 0.000 2.361 334 K HA -0.050 4.270 4.320 -0.000 0.000 0.196 334 K C 0.330 176.928 176.600 -0.004 0.000 1.039 334 K CA -0.061 56.111 56.287 -0.191 0.000 1.001 334 K CB -0.021 32.399 32.500 -0.134 0.000 0.795 334 K HN 0.056 nan 8.250 nan 0.000 0.495 335 W N 1.966 123.256 121.300 -0.017 0.000 1.975 335 W HA 0.053 4.713 4.660 -0.000 0.000 0.359 335 W C 1.188 177.701 176.519 -0.010 0.000 1.363 335 W CA -1.210 56.146 57.345 0.017 0.000 1.376 335 W CB -0.446 29.065 29.460 0.086 0.000 1.231 335 W HN -0.074 nan 8.180 nan 0.000 0.641 336 S N 0.074 115.932 115.700 0.263 0.000 2.603 336 S HA 0.052 4.522 4.470 -0.000 0.000 0.268 336 S C 0.792 175.494 174.600 0.171 0.000 1.317 336 S CA -0.316 57.967 58.200 0.138 0.000 1.012 336 S CB 1.484 64.732 63.200 0.081 0.000 0.926 336 S HN 0.395 nan 8.310 nan 0.000 0.539 337 Q N 0.404 120.275 119.800 0.118 0.000 2.124 337 Q HA -0.137 4.202 4.340 -0.000 0.000 0.202 337 Q C 2.176 178.253 176.000 0.128 0.000 0.977 337 Q CA 1.773 57.657 55.803 0.135 0.000 0.850 337 Q CB -0.442 28.353 28.738 0.096 0.000 0.901 337 Q HN 0.828 nan 8.270 nan 0.000 0.429 338 Q N 0.324 120.175 119.800 0.085 0.000 2.096 338 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 338 Q C 1.823 177.854 176.000 0.051 0.000 0.982 338 Q CA 2.072 57.911 55.803 0.059 0.000 0.850 338 Q CB -0.112 28.645 28.738 0.032 0.000 0.901 338 Q HN 0.300 nan 8.270 nan 0.000 0.422 339 K N 0.377 120.803 120.400 0.042 0.000 2.057 339 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 339 K C 2.077 178.710 176.600 0.056 0.000 1.050 339 K CA 1.247 57.507 56.287 -0.045 0.000 0.935 339 K CB -0.138 32.264 32.500 -0.162 0.000 0.715 339 K HN 0.106 nan 8.250 nan 0.000 0.439 340 R N 0.334 120.999 120.500 0.276 0.000 2.083 340 R HA -0.079 4.261 4.340 -0.000 0.000 0.237 340 R C 1.970 178.397 176.300 0.212 0.000 1.137 340 R CA 1.647 57.978 56.100 0.385 0.000 0.951 340 R CB -0.556 29.989 30.300 0.409 0.000 0.851 340 R HN 0.321 nan 8.270 nan 0.000 0.434 341 N N 1.047 119.839 118.700 0.153 0.000 2.120 341 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 341 N C 1.617 177.173 175.510 0.077 0.000 1.024 341 N CA 1.705 54.823 53.050 0.113 0.000 0.852 341 N CB -0.261 38.284 38.487 0.097 0.000 1.003 341 N HN 0.501 nan 8.380 nan 0.000 0.424 342 E N 0.540 120.767 120.200 0.046 0.000 2.106 342 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 342 E C 1.638 178.247 176.600 0.016 0.000 0.984 342 E CA 0.896 57.305 56.400 0.016 0.000 0.806 342 E CB -0.171 29.519 29.700 -0.015 0.000 0.750 342 E HN 0.267 nan 8.360 nan 0.000 0.458 343 E N 1.634 121.846 120.200 0.020 0.000 2.077 343 E HA -0.160 4.189 4.350 -0.000 0.000 0.193 343 E C 2.022 178.666 176.600 0.073 0.000 0.989 343 E CA 1.558 57.986 56.400 0.047 0.000 0.800 343 E CB -0.297 29.467 29.700 0.106 0.000 0.746 343 E HN 0.313 nan 8.360 nan 0.000 0.452 344 A N 0.576 123.448 122.820 0.087 0.000 1.902 344 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 344 A C 2.083 179.691 177.584 0.041 0.000 1.181 344 A CA 1.761 53.834 52.037 0.060 0.000 0.623 344 A CB -0.423 18.621 19.000 0.072 0.000 0.818 344 A HN 0.184 nan 8.150 nan 0.000 0.443 345 K N -0.406 120.021 120.400 0.045 0.000 2.057 345 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 345 K C 2.200 178.820 176.600 0.033 0.000 1.049 345 K CA 1.674 57.984 56.287 0.038 0.000 0.931 345 K CB -0.132 32.391 32.500 0.037 0.000 0.714 345 K HN 0.524 nan 8.250 nan 0.000 0.440 346 K N 1.249 121.666 120.400 0.027 0.000 2.063 346 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 346 K C 1.969 178.585 176.600 0.026 0.000 1.048 346 K CA 1.147 57.447 56.287 0.022 0.000 0.928 346 K CB -0.064 32.445 32.500 0.015 0.000 0.713 346 K HN 0.039 nan 8.250 nan 0.000 0.442 347 L N 0.746 121.987 121.223 0.031 0.000 2.017 347 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 347 L C 2.518 179.413 176.870 0.041 0.000 1.073 347 L CA 1.056 55.913 54.840 0.029 0.000 0.745 347 L CB -0.397 41.675 42.059 0.022 0.000 0.894 347 L HN 0.291 nan 8.230 nan 0.000 0.432 348 L N -0.513 120.739 121.223 0.048 0.000 2.017 348 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 348 L C 2.869 179.816 176.870 0.128 0.000 1.073 348 L CA 1.378 56.280 54.840 0.103 0.000 0.745 348 L CB -0.592 41.512 42.059 0.075 0.000 0.894 348 L HN 0.278 nan 8.230 nan 0.000 0.432 349 A N -0.175 122.687 122.820 0.069 0.000 1.908 349 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 349 A C 2.200 179.786 177.584 0.005 0.000 1.181 349 A CA 2.040 54.098 52.037 0.035 0.000 0.627 349 A CB -0.614 18.398 19.000 0.020 0.000 0.818 349 A HN 0.567 nan 8.150 nan 0.000 0.445 350 E N -0.073 120.133 120.200 0.010 0.000 2.204 350 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 350 E C 1.581 178.167 176.600 -0.024 0.000 0.989 350 E CA 0.833 57.228 56.400 -0.008 0.000 0.824 350 E CB -0.208 29.493 29.700 0.002 0.000 0.756 350 E HN 0.512 nan 8.360 nan 0.000 0.477 351 A N 0.127 122.949 122.820 0.004 0.000 2.278 351 A HA 0.320 4.640 4.320 -0.000 0.000 0.212 351 A C 1.551 178.993 177.584 -0.236 0.000 1.213 351 A CA 0.699 52.728 52.037 -0.013 0.000 0.840 351 A CB -0.322 18.774 19.000 0.160 0.000 0.866 351 A HN 0.472 nan 8.150 nan 0.000 0.489 352 G N -1.869 106.777 108.800 -0.257 0.000 2.157 352 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.248 352 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.248 352 G C -0.157 174.407 174.900 -0.560 0.000 0.979 352 G CA 0.157 44.994 45.100 -0.438 0.000 0.650 352 G HN 0.401 nan 8.290 nan 0.000 0.529 353 F N 1.675 121.594 119.950 -0.051 0.000 2.444 353 F HA 0.707 5.234 4.527 -0.000 0.000 0.342 353 F C 0.853 176.634 175.800 -0.031 0.000 1.121 353 F CA 0.094 58.067 58.000 -0.046 0.000 0.997 353 F CB 2.161 41.126 39.000 -0.059 0.000 1.130 353 F HN 0.231 nan 8.300 nan 0.000 0.454 354 T N -0.670 113.961 114.554 0.129 0.000 2.669 354 T HA 0.853 5.203 4.350 -0.000 0.000 0.283 354 T C -0.199 174.543 174.700 0.069 0.000 1.019 354 T CA -1.115 61.031 62.100 0.075 0.000 1.039 354 T CB 1.071 69.957 68.868 0.031 0.000 1.374 354 T HN 0.670 nan 8.240 nan 0.000 0.523 355 A N 0.046 122.893 122.820 0.045 0.000 2.386 355 A HA 0.546 4.866 4.320 -0.000 0.000 0.246 355 A C 0.948 178.551 177.584 0.032 0.000 1.089 355 A CA 0.809 52.869 52.037 0.038 0.000 0.790 355 A CB -1.003 18.014 19.000 0.028 0.000 1.042 355 A HN 1.278 nan 8.150 nan 0.000 0.497 356 D N -1.473 118.944 120.400 0.028 0.000 2.705 356 D HA -0.176 4.463 4.640 -0.000 0.000 0.187 356 D C 0.244 176.559 176.300 0.025 0.000 1.015 356 D CA 2.320 56.333 54.000 0.022 0.000 1.030 356 D CB -0.966 39.843 40.800 0.013 0.000 1.100 356 D HN 0.898 nan 8.370 nan 0.000 0.439 357 K N -1.827 118.597 120.400 0.041 0.000 3.302 357 K HA 0.303 4.623 4.320 -0.000 0.000 0.186 357 K C -3.169 173.501 176.600 0.117 0.000 1.232 357 K CA -1.025 55.294 56.287 0.053 0.000 0.756 357 K CB 1.780 34.291 32.500 0.017 0.000 1.076 357 K HN 0.082 nan 8.250 nan 0.000 0.544 358 P HA 0.195 nan 4.420 nan 0.000 0.285 358 P C -0.186 177.201 177.300 0.146 0.000 1.269 358 P CA -0.835 62.350 63.100 0.141 0.000 0.844 358 P CB 1.195 32.935 31.700 0.067 0.000 1.094 359 L N 1.820 123.068 121.223 0.041 0.000 2.513 359 L HA 0.196 4.536 4.340 -0.000 0.000 0.272 359 L C -0.292 176.568 176.870 -0.015 0.000 1.187 359 L CA 1.543 56.268 54.840 -0.192 0.000 0.895 359 L CB -0.562 41.189 42.059 -0.514 0.000 1.147 359 L HN 0.355 nan 8.230 nan 0.000 0.483 360 T N 6.695 121.275 114.554 0.045 0.000 2.861 360 T HA 0.749 5.099 4.350 -0.000 0.000 0.287 360 T C -0.885 173.921 174.700 0.177 0.000 1.003 360 T CA -0.100 62.021 62.100 0.035 0.000 0.977 360 T CB 0.926 69.809 68.868 0.025 0.000 0.996 360 T HN 0.485 nan 8.240 nan 0.000 0.448 361 F N -0.630 119.350 119.950 0.051 0.000 2.741 361 F HA 0.703 5.230 4.527 -0.000 0.000 0.313 361 F C -1.425 174.429 175.800 0.090 0.000 1.153 361 F CA -1.366 56.698 58.000 0.106 0.000 0.931 361 F CB 0.853 39.991 39.000 0.229 0.000 1.335 361 F HN 0.206 nan 8.300 nan 0.000 0.460 362 D N 1.809 122.397 120.400 0.313 0.000 2.177 362 D HA 0.436 5.076 4.640 -0.000 0.000 0.247 362 D C -1.193 175.303 176.300 0.327 0.000 1.063 362 D CA -0.036 54.091 54.000 0.212 0.000 0.867 362 D CB 2.320 43.230 40.800 0.182 0.000 1.168 362 D HN 0.596 nan 8.370 nan 0.000 0.445 363 L N 3.516 124.893 121.223 0.256 0.000 2.294 363 L HA 0.351 4.690 4.340 -0.000 0.000 0.283 363 L C -1.367 175.690 176.870 0.313 0.000 1.015 363 L CA -0.793 54.248 54.840 0.335 0.000 0.831 363 L CB 1.207 43.454 42.059 0.313 0.000 1.217 363 L HN 0.212 nan 8.230 nan 0.000 0.420 364 L N 6.828 128.232 121.223 0.301 0.000 2.289 364 L HA 0.621 4.961 4.340 -0.000 0.000 0.285 364 L C -1.081 175.973 176.870 0.306 0.000 1.049 364 L CA -0.022 54.956 54.840 0.229 0.000 0.804 364 L CB 0.900 43.061 42.059 0.170 0.000 1.195 364 L HN 0.636 nan 8.230 nan 0.000 0.428 365 Y N 2.590 122.956 120.300 0.110 0.000 2.581 365 Y HA 0.604 5.154 4.550 -0.000 0.000 0.345 365 Y C -0.905 174.833 175.900 -0.271 0.000 1.036 365 Y CA -1.568 56.497 58.100 -0.059 0.000 1.042 365 Y CB 0.850 39.318 38.460 0.013 0.000 1.289 365 Y HN 0.707 nan 8.280 nan 0.000 0.471 366 N N 0.774 119.125 118.700 -0.582 0.000 2.455 366 N HA 0.140 4.880 4.740 -0.000 0.000 0.280 366 N C -0.720 174.788 175.510 -0.004 0.000 1.055 366 N CA -0.370 52.358 53.050 -0.538 0.000 0.961 366 N CB 1.357 39.373 38.487 -0.786 0.000 1.121 366 N HN 0.798 nan 8.380 nan 0.000 0.476 367 T N 1.351 115.883 114.554 -0.037 0.000 2.777 367 T HA 0.075 4.425 4.350 -0.000 0.000 0.273 367 T C 0.300 175.094 174.700 0.156 0.000 1.016 367 T CA 0.587 62.745 62.100 0.097 0.000 1.156 367 T CB -0.205 68.687 68.868 0.039 0.000 1.019 367 T HN 0.745 nan 8.240 nan 0.000 0.503 368 S N 1.306 117.122 115.700 0.193 0.000 2.614 368 S HA 0.197 4.667 4.470 -0.000 0.000 0.280 368 S C -0.121 174.503 174.600 0.040 0.000 1.111 368 S CA -0.825 57.419 58.200 0.073 0.000 0.847 368 S CB 1.099 64.309 63.200 0.016 0.000 1.079 368 S HN 0.572 nan 8.310 nan 0.000 0.452 369 D N 1.712 122.096 120.400 -0.026 0.000 2.162 369 D HA -0.004 4.636 4.640 -0.000 0.000 0.203 369 D C 1.853 178.108 176.300 -0.075 0.000 0.967 369 D CA 0.827 54.810 54.000 -0.028 0.000 0.840 369 D CB -0.094 40.691 40.800 -0.025 0.000 0.972 369 D HN 0.363 nan 8.370 nan 0.000 0.482 370 L N 1.171 122.307 121.223 -0.144 0.000 2.027 370 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 370 L C 2.190 178.983 176.870 -0.127 0.000 1.074 370 L CA 1.779 56.515 54.840 -0.174 0.000 0.745 370 L CB -0.545 41.368 42.059 -0.244 0.000 0.898 370 L HN 0.026 nan 8.230 nan 0.000 0.433 371 H N -0.401 118.678 119.070 0.016 0.000 2.389 371 H HA -0.146 4.409 4.556 -0.000 0.000 0.299 371 H C 2.148 177.268 175.328 -0.346 0.000 1.081 371 H CA 1.585 57.617 56.048 -0.027 0.000 1.345 371 H CB -0.265 29.547 29.762 0.083 0.000 1.393 371 H HN 0.324 nan 8.280 nan 0.000 0.520 372 K N 1.359 121.552 120.400 -0.346 0.000 1.991 372 K HA -0.152 4.168 4.320 -0.000 0.000 0.212 372 K C 2.233 178.683 176.600 -0.249 0.000 1.049 372 K CA 1.417 57.403 56.287 -0.503 0.000 0.932 372 K CB 0.040 32.459 32.500 -0.134 0.000 0.717 372 K HN -0.103 nan 8.250 nan 0.000 0.441 373 K N 0.674 120.996 120.400 -0.131 0.000 2.044 373 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 373 K C 2.132 178.682 176.600 -0.083 0.000 1.049 373 K CA 1.889 58.123 56.287 -0.088 0.000 0.927 373 K CB -0.443 32.014 32.500 -0.073 0.000 0.713 373 K HN 0.310 nan 8.250 nan 0.000 0.443 374 L N 0.000 121.185 121.223 -0.063 0.000 2.093 374 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 374 L C 2.557 179.418 176.870 -0.015 0.000 1.085 374 L CA 1.097 55.923 54.840 -0.023 0.000 0.755 374 L CB -0.474 41.613 42.059 0.047 0.000 0.904 374 L HN 0.149 nan 8.230 nan 0.000 0.435 375 A N 0.328 123.116 122.820 -0.053 0.000 1.902 375 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 375 A C 2.168 179.694 177.584 -0.097 0.000 1.181 375 A CA 1.439 53.429 52.037 -0.077 0.000 0.623 375 A CB -0.555 18.297 19.000 -0.247 0.000 0.818 375 A HN 0.348 nan 8.150 nan 0.000 0.443 376 I N -0.370 120.140 120.570 -0.100 0.000 2.252 376 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 376 I C 2.922 178.995 176.117 -0.074 0.000 1.102 376 I CA 0.962 62.222 61.300 -0.067 0.000 1.385 376 I CB -0.256 37.713 38.000 -0.052 0.000 1.064 376 I HN 0.332 nan 8.210 nan 0.000 0.414 377 A N 0.288 123.058 122.820 -0.083 0.000 1.898 377 A HA -0.130 4.189 4.320 -0.000 0.000 0.216 377 A C 2.441 179.940 177.584 -0.142 0.000 1.181 377 A CA 1.538 53.521 52.037 -0.090 0.000 0.620 377 A CB -0.916 18.035 19.000 -0.083 0.000 0.819 377 A HN 0.219 nan 8.150 nan 0.000 0.442 378 V N -0.122 119.668 119.914 -0.206 0.000 2.343 378 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 378 V C 3.055 178.920 176.094 -0.381 0.000 1.051 378 V CA 1.872 63.916 62.300 -0.426 0.000 1.036 378 V CB -1.113 30.339 31.823 -0.619 0.000 0.654 378 V HN 0.617 nan 8.190 nan 0.000 0.451 379 A N 0.423 123.134 122.820 -0.181 0.000 1.940 379 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 379 A C 2.558 180.150 177.584 0.013 0.000 1.176 379 A CA 2.430 54.454 52.037 -0.021 0.000 0.631 379 A CB -0.714 18.273 19.000 -0.023 0.000 0.814 379 A HN 0.685 nan 8.150 nan 0.000 0.446 380 S N -0.422 115.261 115.700 -0.028 0.000 2.414 380 S HA 0.001 4.471 4.470 -0.000 0.000 0.227 380 S C 1.866 176.470 174.600 0.007 0.000 1.022 380 S CA 1.039 59.235 58.200 -0.005 0.000 0.958 380 S CB -0.561 62.627 63.200 -0.020 0.000 0.797 380 S HN 0.472 nan 8.310 nan 0.000 0.493 381 I N -0.480 120.068 120.570 -0.037 0.000 2.353 381 I HA -0.070 4.100 4.170 -0.000 0.000 0.248 381 I C 2.365 178.541 176.117 0.098 0.000 1.119 381 I CA 0.930 62.218 61.300 -0.021 0.000 1.417 381 I CB -0.451 37.473 38.000 -0.128 0.000 1.078 381 I HN 0.377 nan 8.210 nan 0.000 0.421 382 W N 1.797 123.097 121.300 -0.000 0.000 2.379 382 W HA -0.161 4.499 4.660 -0.000 0.000 0.307 382 W C 2.676 179.198 176.519 0.006 0.000 1.200 382 W CA 0.953 58.305 57.345 0.013 0.000 1.297 382 W CB -0.855 28.618 29.460 0.021 0.000 1.140 382 W HN 0.077 nan 8.180 nan 0.000 0.507 383 K N 1.222 121.748 120.400 0.211 0.000 2.044 383 K HA -0.219 4.100 4.320 -0.000 0.000 0.210 383 K C 2.006 178.660 176.600 0.091 0.000 1.049 383 K CA 1.904 58.255 56.287 0.107 0.000 0.927 383 K CB -0.664 31.873 32.500 0.060 0.000 0.713 383 K HN -0.206 nan 8.250 nan 0.000 0.443 384 K N -0.063 120.389 120.400 0.087 0.000 2.103 384 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 384 K C 1.058 177.706 176.600 0.080 0.000 1.052 384 K CA 1.277 57.604 56.287 0.067 0.000 0.945 384 K CB -0.042 32.487 32.500 0.049 0.000 0.722 384 K HN 0.198 nan 8.250 nan 0.000 0.443 385 N N 0.042 118.811 118.700 0.116 0.000 2.392 385 N HA 0.062 4.802 4.740 -0.000 0.000 0.177 385 N C 1.224 176.803 175.510 0.116 0.000 1.066 385 N CA 0.449 53.571 53.050 0.120 0.000 0.895 385 N CB 0.601 39.181 38.487 0.156 0.000 0.988 385 N HN 0.170 nan 8.380 nan 0.000 0.457 386 L N -2.139 119.154 121.223 0.117 0.000 3.284 386 L HA 0.286 4.626 4.340 -0.000 0.000 0.294 386 L C 0.746 177.650 176.870 0.056 0.000 1.183 386 L CA 0.189 55.075 54.840 0.076 0.000 1.056 386 L CB 0.753 42.841 42.059 0.048 0.000 1.513 386 L HN 0.127 nan 8.230 nan 0.000 0.601 387 G N 1.616 110.454 108.800 0.064 0.000 2.136 387 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 387 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 387 G C 0.266 175.186 174.900 0.033 0.000 0.989 387 G CA 0.318 45.446 45.100 0.046 0.000 0.682 387 G HN 0.263 nan 8.290 nan 0.000 0.522 388 V N -2.310 117.623 119.914 0.032 0.000 2.785 388 V HA 0.754 4.874 4.120 -0.000 0.000 0.300 388 V C 0.078 176.152 176.094 -0.034 0.000 1.062 388 V CA -1.401 60.896 62.300 -0.006 0.000 1.029 388 V CB 1.679 33.496 31.823 -0.009 0.000 1.024 388 V HN 0.179 nan 8.190 nan 0.000 0.477 389 N N 2.244 120.892 118.700 -0.087 0.000 2.424 389 N HA 0.536 5.276 4.740 -0.000 0.000 0.271 389 N C -0.833 174.508 175.510 -0.282 0.000 0.985 389 N CA -0.212 52.767 53.050 -0.118 0.000 0.921 389 N CB 1.776 40.225 38.487 -0.063 0.000 1.149 389 N HN 0.903 nan 8.380 nan 0.000 0.492 390 V N 1.904 121.636 119.914 -0.303 0.000 2.495 390 V HA 0.494 4.614 4.120 -0.000 0.000 0.298 390 V C -0.546 175.441 176.094 -0.178 0.000 1.031 390 V CA -0.861 61.172 62.300 -0.446 0.000 0.871 390 V CB 1.183 32.622 31.823 -0.641 0.000 0.988 390 V HN 0.544 nan 8.190 nan 0.000 0.432 391 N N 5.925 124.553 118.700 -0.121 0.000 2.414 391 N HA 0.492 5.231 4.740 -0.000 0.000 0.256 391 N C -0.910 174.627 175.510 0.044 0.000 1.029 391 N CA -0.611 52.429 53.050 -0.016 0.000 0.948 391 N CB 1.331 39.823 38.487 0.009 0.000 1.102 391 N HN 0.575 nan 8.380 nan 0.000 0.496 392 L N 1.959 123.233 121.223 0.086 0.000 2.426 392 L HA 0.222 4.562 4.340 -0.000 0.000 0.271 392 L C 0.435 177.399 176.870 0.157 0.000 1.169 392 L CA 0.551 55.500 54.840 0.182 0.000 0.836 392 L CB 0.395 42.600 42.059 0.245 0.000 1.112 392 L HN 0.613 nan 8.230 nan 0.000 0.465 393 E N 3.100 123.391 120.200 0.152 0.000 2.290 393 E HA 0.357 4.707 4.350 -0.000 0.000 0.274 393 E C -1.525 174.917 176.600 -0.263 0.000 0.889 393 E CA -0.771 55.630 56.400 0.002 0.000 0.760 393 E CB 1.288 31.017 29.700 0.048 0.000 1.206 393 E HN 0.680 nan 8.360 nan 0.000 0.419 394 N N 3.425 121.907 118.700 -0.364 0.000 2.272 394 N HA 0.363 5.103 4.740 -0.000 0.000 0.305 394 N C -1.067 174.280 175.510 -0.271 0.000 1.103 394 N CA -0.574 52.093 53.050 -0.638 0.000 0.791 394 N CB 2.170 40.145 38.487 -0.853 0.000 1.356 394 N HN 0.535 nan 8.380 nan 0.000 0.486 395 Q N 0.127 119.792 119.800 -0.225 0.000 2.379 395 Q HA 0.290 4.629 4.340 -0.000 0.000 0.278 395 Q C -0.986 174.999 176.000 -0.025 0.000 1.068 395 Q CA -0.758 55.008 55.803 -0.062 0.000 0.816 395 Q CB 2.682 31.435 28.738 0.025 0.000 1.387 395 Q HN 0.544 nan 8.270 nan 0.000 0.413 396 E N 1.319 121.540 120.200 0.034 0.000 2.398 396 E HA -0.113 4.237 4.350 -0.000 0.000 0.263 396 E C 0.279 176.991 176.600 0.186 0.000 1.046 396 E CA 0.155 56.612 56.400 0.094 0.000 0.908 396 E CB 0.638 30.393 29.700 0.092 0.000 0.963 396 E HN 0.688 nan 8.360 nan 0.000 0.431 397 W N 4.591 125.900 121.300 0.016 0.000 2.280 397 W HA -0.379 4.281 4.660 -0.000 0.000 0.332 397 W C 1.854 178.473 176.519 0.167 0.000 1.300 397 W CA 2.527 59.923 57.345 0.085 0.000 1.274 397 W CB -0.050 29.433 29.460 0.040 0.000 1.141 397 W HN 0.617 nan 8.180 nan 0.000 0.474 398 K N -0.616 119.823 120.400 0.064 0.000 2.217 398 K HA -0.095 4.225 4.320 -0.000 0.000 0.202 398 K C 1.770 178.336 176.600 -0.055 0.000 1.051 398 K CA 2.013 58.253 56.287 -0.078 0.000 0.952 398 K CB -0.815 31.710 32.500 0.042 0.000 0.736 398 K HN -0.059 nan 8.250 nan 0.000 0.453 399 T N 0.963 115.527 114.554 0.017 0.000 2.812 399 T HA -0.086 4.264 4.350 -0.000 0.000 0.264 399 T C 1.289 175.996 174.700 0.012 0.000 1.042 399 T CA 1.048 63.157 62.100 0.015 0.000 1.140 399 T CB -0.379 68.512 68.868 0.038 0.000 0.870 399 T HN 0.335 nan 8.240 nan 0.000 0.445 400 F N 2.327 122.191 119.950 -0.145 0.000 2.065 400 F HA -0.112 4.414 4.527 -0.000 0.000 0.298 400 F C 1.834 177.465 175.800 -0.282 0.000 1.112 400 F CA 1.285 59.166 58.000 -0.199 0.000 1.212 400 F CB -0.698 38.197 39.000 -0.176 0.000 0.975 400 F HN 0.040 nan 8.300 nan 0.000 0.476 401 L N 0.058 121.024 121.223 -0.428 0.000 2.083 401 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 401 L C 2.211 178.927 176.870 -0.257 0.000 1.083 401 L CA 1.820 56.335 54.840 -0.541 0.000 0.752 401 L CB -0.927 40.837 42.059 -0.492 0.000 0.899 401 L HN 0.194 nan 8.230 nan 0.000 0.433 402 D N -0.653 119.663 120.400 -0.140 0.000 2.144 402 D HA -0.160 4.480 4.640 -0.000 0.000 0.200 402 D C 2.024 178.303 176.300 -0.034 0.000 0.978 402 D CA 1.355 55.332 54.000 -0.037 0.000 0.833 402 D CB 0.193 40.974 40.800 -0.032 0.000 0.961 402 D HN 0.103 nan 8.370 nan 0.000 0.470 403 T N -0.352 114.147 114.554 -0.091 0.000 2.746 403 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 403 T C 1.982 176.635 174.700 -0.078 0.000 1.039 403 T CA 1.105 63.172 62.100 -0.055 0.000 1.142 403 T CB -0.150 68.678 68.868 -0.067 0.000 0.866 403 T HN 0.170 nan 8.240 nan 0.000 0.444 404 R N -0.009 120.271 120.500 -0.368 0.000 2.096 404 R HA -0.044 4.296 4.340 -0.000 0.000 0.235 404 R C 2.478 178.750 176.300 -0.047 0.000 1.127 404 R CA 1.114 56.941 56.100 -0.456 0.000 0.968 404 R CB -0.294 29.451 30.300 -0.925 0.000 0.861 404 R HN 0.527 nan 8.270 nan 0.000 0.440 405 H N 0.608 119.648 119.070 -0.050 0.000 2.389 405 H HA -0.076 4.480 4.556 -0.000 0.000 0.299 405 H C 1.781 177.193 175.328 0.139 0.000 1.081 405 H CA 1.363 57.428 56.048 0.028 0.000 1.345 405 H CB 0.196 29.929 29.762 -0.048 0.000 1.393 405 H HN 0.350 nan 8.280 nan 0.000 0.520 406 Q N -0.428 119.484 119.800 0.186 0.000 2.435 406 Q HA 0.067 4.407 4.340 -0.000 0.000 0.207 406 Q C 1.225 177.258 176.000 0.054 0.000 0.956 406 Q CA 0.495 56.365 55.803 0.112 0.000 0.917 406 Q CB 0.579 29.355 28.738 0.063 0.000 0.997 406 Q HN 0.586 nan 8.270 nan 0.000 0.497 407 G N 1.434 110.309 108.800 0.125 0.000 2.147 407 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 407 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 407 G C 0.434 175.284 174.900 -0.084 0.000 1.005 407 G CA 0.579 45.595 45.100 -0.139 0.000 0.713 407 G HN 0.414 nan 8.290 nan 0.000 0.515 408 T N -1.136 113.488 114.554 0.118 0.000 3.285 408 T HA 0.606 4.956 4.350 -0.000 0.000 0.232 408 T C 0.068 174.873 174.700 0.175 0.000 0.973 408 T CA 0.074 62.218 62.100 0.073 0.000 1.023 408 T CB -0.660 68.247 68.868 0.065 0.000 1.158 408 T HN 1.475 nan 8.240 nan 0.000 0.590 409 F N -1.917 117.997 119.950 -0.059 0.000 2.685 409 F HA 0.765 5.292 4.527 -0.000 0.000 0.315 409 F C -0.578 175.180 175.800 -0.070 0.000 1.126 409 F CA -1.503 56.471 58.000 -0.044 0.000 0.950 409 F CB 0.771 39.741 39.000 -0.050 0.000 1.360 409 F HN -0.182 nan 8.300 nan 0.000 0.469 410 D N 0.490 120.854 120.400 -0.060 0.000 2.805 410 D HA 0.261 4.901 4.640 -0.000 0.000 0.271 410 D C -0.338 175.686 176.300 -0.460 0.000 1.166 410 D CA 1.197 54.996 54.000 -0.335 0.000 1.004 410 D CB 0.684 41.432 40.800 -0.087 0.000 1.136 410 D HN 0.240 nan 8.370 nan 0.000 0.444 411 V N 0.575 120.477 119.914 -0.020 0.000 2.709 411 V HA 0.746 4.866 4.120 -0.000 0.000 0.308 411 V C -0.728 175.575 176.094 0.349 0.000 1.062 411 V CA -0.932 61.417 62.300 0.082 0.000 0.901 411 V CB 1.836 33.623 31.823 -0.061 0.000 1.003 411 V HN 0.281 nan 8.190 nan 0.000 0.425 412 A N 4.062 127.053 122.820 0.285 0.000 2.401 412 A HA 0.820 5.140 4.320 -0.000 0.000 0.310 412 A C -0.334 177.338 177.584 0.147 0.000 1.075 412 A CA -0.803 51.315 52.037 0.134 0.000 0.746 412 A CB 1.686 20.485 19.000 -0.336 0.000 1.277 412 A HN 0.755 nan 8.150 nan 0.000 0.425 413 R N 1.000 121.608 120.500 0.180 0.000 2.590 413 R HA 0.549 4.889 4.340 -0.000 0.000 0.274 413 R C -0.367 175.709 176.300 -0.372 0.000 1.061 413 R CA 0.909 56.885 56.100 -0.206 0.000 1.081 413 R CB 0.648 30.902 30.300 -0.076 0.000 0.984 413 R HN 1.149 nan 8.270 nan 0.000 0.448 414 A N 1.772 124.104 122.820 -0.813 0.000 2.602 414 A HA 0.718 5.038 4.320 -0.000 0.000 0.290 414 A C -1.109 176.003 177.584 -0.786 0.000 1.114 414 A CA -0.224 51.377 52.037 -0.727 0.000 0.683 414 A CB 1.969 20.319 19.000 -1.084 0.000 1.281 414 A HN 0.785 nan 8.150 nan 0.000 0.416 415 G N -0.532 108.112 108.800 -0.260 0.000 2.731 415 G HA2 0.555 4.515 3.960 -0.000 0.000 0.298 415 G HA3 0.555 4.515 3.960 -0.000 0.000 0.298 415 G C -1.549 173.544 174.900 0.321 0.000 1.424 415 G CA -0.196 44.947 45.100 0.071 0.000 1.029 415 G HN 0.939 nan 8.290 nan 0.000 0.518 416 W N 2.587 124.005 121.300 0.196 0.000 2.781 416 W HA 0.527 5.187 4.660 -0.000 0.000 0.333 416 W C -1.296 175.113 176.519 -0.184 0.000 1.047 416 W CA -0.863 56.492 57.345 0.018 0.000 1.236 416 W CB 2.048 31.533 29.460 0.041 0.000 1.394 416 W HN 0.560 nan 8.180 nan 0.000 0.466 417 c N 3.956 122.051 118.600 -0.841 0.000 2.411 417 c HA 0.693 5.262 4.570 -0.000 0.000 0.330 417 c C 0.937 174.415 174.090 -1.020 0.000 1.224 417 c CA -0.448 55.421 56.329 -0.767 0.000 1.770 417 c CB 0.679 42.798 42.510 -0.652 0.000 2.297 417 c HN 0.692 nan 8.230 nan 0.000 0.507 418 A N 2.068 124.504 122.820 -0.641 0.000 2.520 418 A HA 0.174 4.493 4.320 -0.000 0.000 0.235 418 A C 0.836 178.178 177.584 -0.403 0.000 1.065 418 A CA 0.401 52.109 52.037 -0.549 0.000 0.764 418 A CB 0.190 19.083 19.000 -0.178 0.000 1.002 418 A HN 0.935 nan 8.150 nan 0.000 0.502 419 D N -1.007 119.201 120.400 -0.319 0.000 2.338 419 D HA 0.168 4.808 4.640 -0.000 0.000 0.208 419 D C -0.283 176.100 176.300 0.139 0.000 0.997 419 D CA 1.479 55.449 54.000 -0.051 0.000 0.880 419 D CB 0.180 40.985 40.800 0.008 0.000 0.980 419 D HN 0.667 nan 8.370 nan 0.000 0.509 420 Y N -1.577 118.709 120.300 -0.024 0.000 2.571 420 Y HA 0.473 5.023 4.550 -0.000 0.000 0.341 420 Y C -0.683 175.185 175.900 -0.053 0.000 1.076 420 Y CA -1.534 56.550 58.100 -0.027 0.000 1.029 420 Y CB 0.501 38.937 38.460 -0.039 0.000 1.308 420 Y HN -0.399 nan 8.280 nan 0.000 0.461 421 N N 3.115 121.855 118.700 0.068 0.000 2.663 421 N HA 0.201 4.941 4.740 -0.000 0.000 0.250 421 N C -1.127 174.351 175.510 -0.053 0.000 1.129 421 N CA 0.442 53.480 53.050 -0.021 0.000 0.995 421 N CB -0.134 38.374 38.487 0.036 0.000 1.324 421 N HN 0.796 nan 8.380 nan 0.000 0.512 422 E N 2.852 122.939 120.200 -0.189 0.000 2.400 422 E HA 0.206 4.555 4.350 -0.000 0.000 0.285 422 E C -2.436 173.916 176.600 -0.413 0.000 1.005 422 E CA -1.305 54.938 56.400 -0.261 0.000 0.816 422 E CB 1.661 31.208 29.700 -0.255 0.000 1.220 422 E HN 0.088 nan 8.360 nan 0.000 0.426 423 P HA -0.113 nan 4.420 nan 0.000 0.221 423 P C 1.147 178.110 177.300 -0.561 0.000 1.145 423 P CA 1.813 64.556 63.100 -0.595 0.000 0.795 423 P CB 0.069 31.237 31.700 -0.887 0.000 0.775 424 T N -4.661 109.549 114.554 -0.573 0.000 3.035 424 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 424 T C 1.965 176.468 174.700 -0.328 0.000 1.109 424 T CA 1.117 63.019 62.100 -0.330 0.000 1.119 424 T CB -1.063 67.747 68.868 -0.097 0.000 0.900 424 T HN 0.001 nan 8.240 nan 0.000 0.503 425 S N -0.002 115.350 115.700 -0.580 0.000 2.400 425 S HA -0.017 4.453 4.470 -0.000 0.000 0.232 425 S C 1.325 175.735 174.600 -0.318 0.000 1.025 425 S CA 0.802 58.578 58.200 -0.706 0.000 0.993 425 S CB -0.565 61.940 63.200 -1.159 0.000 0.808 425 S HN 0.569 nan 8.310 nan 0.000 0.478 426 F N 0.951 120.707 119.950 -0.325 0.000 2.164 426 F HA 0.307 4.834 4.527 -0.000 0.000 0.287 426 F C 2.022 177.660 175.800 -0.270 0.000 1.086 426 F CA 0.585 58.340 58.000 -0.409 0.000 1.249 426 F CB -0.586 37.999 39.000 -0.691 0.000 1.059 426 F HN 0.096 nan 8.300 nan 0.000 0.490 427 L N 0.039 121.270 121.223 0.013 0.000 2.131 427 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 427 L C 1.902 178.858 176.870 0.143 0.000 1.092 427 L CA 0.938 55.888 54.840 0.184 0.000 0.759 427 L CB -0.708 41.417 42.059 0.109 0.000 0.903 427 L HN 0.145 nan 8.230 nan 0.000 0.435 428 N N -0.419 118.205 118.700 -0.127 0.000 2.364 428 N HA -0.139 4.600 4.740 -0.000 0.000 0.183 428 N C 1.907 177.286 175.510 -0.218 0.000 1.022 428 N CA 1.667 54.550 53.050 -0.279 0.000 0.883 428 N CB -0.326 37.573 38.487 -0.981 0.000 0.965 428 N HN 0.454 nan 8.380 nan 0.000 0.438 429 T N -2.503 111.917 114.554 -0.224 0.000 3.072 429 T HA 0.022 4.372 4.350 -0.000 0.000 0.266 429 T C 1.401 176.002 174.700 -0.164 0.000 1.127 429 T CA 0.615 62.577 62.100 -0.230 0.000 1.107 429 T CB -0.001 68.520 68.868 -0.579 0.000 0.910 429 T HN -0.037 nan 8.240 nan 0.000 0.513 430 M N 0.337 119.896 119.600 -0.069 0.000 2.371 430 M HA 0.393 4.873 4.480 -0.000 0.000 0.246 430 M C -0.130 176.183 176.300 0.023 0.000 1.103 430 M CA -0.384 54.823 55.300 -0.155 0.000 1.010 430 M CB -0.560 31.732 32.600 -0.513 0.000 1.457 430 M HN 0.230 nan 8.290 nan 0.000 0.486 431 L N 1.249 122.578 121.223 0.176 0.000 2.456 431 L HA 0.029 4.369 4.340 -0.000 0.000 0.272 431 L C 1.809 178.733 176.870 0.090 0.000 1.189 431 L CA 0.565 55.543 54.840 0.230 0.000 0.846 431 L CB 0.730 42.917 42.059 0.212 0.000 1.111 431 L HN 0.382 nan 8.230 nan 0.000 0.475 432 S N 0.986 116.721 115.700 0.059 0.000 2.400 432 S HA -0.164 4.306 4.470 -0.000 0.000 0.232 432 S C 0.856 175.459 174.600 0.005 0.000 1.025 432 S CA 1.159 59.351 58.200 -0.013 0.000 0.993 432 S CB -0.336 62.841 63.200 -0.038 0.000 0.808 432 S HN 0.761 nan 8.310 nan 0.000 0.478 433 D N 0.887 121.308 120.400 0.035 0.000 2.424 433 D HA 0.238 4.878 4.640 -0.000 0.000 0.220 433 D C 0.268 176.590 176.300 0.036 0.000 1.150 433 D CA -0.180 53.837 54.000 0.029 0.000 0.831 433 D CB -0.198 40.622 40.800 0.033 0.000 0.981 433 D HN 0.330 nan 8.370 nan 0.000 0.500 434 S N 0.261 115.991 115.700 0.050 0.000 2.564 434 S HA 0.163 4.633 4.470 -0.000 0.000 0.278 434 S C 1.523 176.129 174.600 0.010 0.000 1.333 434 S CA 0.061 58.304 58.200 0.072 0.000 1.048 434 S CB 1.018 64.290 63.200 0.120 0.000 0.900 434 S HN 0.267 nan 8.310 nan 0.000 0.505 435 S N 3.556 119.254 115.700 -0.003 0.000 2.481 435 S HA -0.048 4.422 4.470 -0.000 0.000 0.231 435 S C 0.919 175.523 174.600 0.006 0.000 0.996 435 S CA 0.930 59.121 58.200 -0.015 0.000 0.942 435 S CB -0.635 62.532 63.200 -0.055 0.000 0.768 435 S HN 0.842 nan 8.310 nan 0.000 0.520 436 N N 1.788 120.453 118.700 -0.058 0.000 2.336 436 N HA 0.133 4.872 4.740 -0.000 0.000 0.189 436 N C 0.078 175.421 175.510 -0.279 0.000 1.113 436 N CA -0.058 52.891 53.050 -0.168 0.000 0.858 436 N CB -0.063 38.245 38.487 -0.298 0.000 0.970 436 N HN 0.249 nan 8.380 nan 0.000 0.471 437 N N 1.304 119.872 118.700 -0.219 0.000 2.739 437 N HA -0.003 4.736 4.740 -0.000 0.000 0.266 437 N C 0.486 175.713 175.510 -0.471 0.000 1.168 437 N CA 0.197 53.071 53.050 -0.294 0.000 1.055 437 N CB 0.235 38.605 38.487 -0.196 0.000 1.393 437 N HN 0.214 nan 8.380 nan 0.000 0.514 438 T N -1.248 113.010 114.554 -0.494 0.000 3.100 438 T HA 0.122 4.472 4.350 -0.000 0.000 0.253 438 T C 1.566 176.088 174.700 -0.295 0.000 1.118 438 T CA 0.398 62.180 62.100 -0.529 0.000 1.058 438 T CB 0.162 68.701 68.868 -0.549 0.000 0.953 438 T HN 0.278 nan 8.240 nan 0.000 0.515 439 A N 1.213 123.883 122.820 -0.250 0.000 2.119 439 A HA 0.049 4.369 4.320 -0.000 0.000 0.216 439 A C 0.912 178.498 177.584 0.003 0.000 1.152 439 A CA 0.405 52.407 52.037 -0.059 0.000 0.708 439 A CB -0.790 18.129 19.000 -0.135 0.000 0.805 439 A HN 0.734 nan 8.150 nan 0.000 0.460 440 H N -3.202 115.854 119.070 -0.024 0.000 2.839 440 H HA -0.221 4.335 4.556 -0.000 0.000 0.298 440 H C -0.504 174.822 175.328 -0.003 0.000 1.224 440 H CA 1.084 57.116 56.048 -0.028 0.000 1.144 440 H CB -2.145 27.585 29.762 -0.053 0.000 1.372 440 H HN 0.686 nan 8.280 nan 0.000 0.408 441 Y N 1.808 122.033 120.300 -0.125 0.000 2.316 441 Y HA 0.390 4.940 4.550 -0.000 0.000 0.331 441 Y C -0.092 175.736 175.900 -0.120 0.000 1.083 441 Y CA -0.478 57.537 58.100 -0.142 0.000 1.206 441 Y CB 0.866 39.174 38.460 -0.253 0.000 1.195 441 Y HN 0.032 nan 8.280 nan 0.000 0.497 442 K N 5.225 125.269 120.400 -0.592 0.000 2.640 442 K HA 0.358 4.677 4.320 -0.000 0.000 0.245 442 K C -1.356 174.883 176.600 -0.601 0.000 0.962 442 K CA -0.619 55.387 56.287 -0.468 0.000 0.896 442 K CB 1.690 34.065 32.500 -0.208 0.000 1.147 442 K HN 0.566 nan 8.250 nan 0.000 0.445 443 S N 3.340 118.678 115.700 -0.603 0.000 2.733 443 S HA 0.400 4.870 4.470 -0.000 0.000 0.294 443 S C -2.292 172.267 174.600 -0.068 0.000 1.149 443 S CA -1.555 56.442 58.200 -0.337 0.000 1.034 443 S CB 1.310 64.287 63.200 -0.373 0.000 1.015 443 S HN 0.206 nan 8.310 nan 0.000 0.486 444 P HA 0.062 nan 4.420 nan 0.000 0.219 444 P C 1.360 178.691 177.300 0.051 0.000 1.150 444 P CA 1.082 64.191 63.100 0.014 0.000 0.814 444 P CB 0.114 31.814 31.700 0.000 0.000 0.787 445 A N -1.015 121.844 122.820 0.065 0.000 1.898 445 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 445 A C 2.100 179.760 177.584 0.126 0.000 1.181 445 A CA 1.220 53.308 52.037 0.084 0.000 0.620 445 A CB -1.794 17.261 19.000 0.091 0.000 0.819 445 A HN 0.143 nan 8.150 nan 0.000 0.442 446 F N 1.254 121.233 119.950 0.047 0.000 2.102 446 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 446 F C 1.828 177.670 175.800 0.069 0.000 1.105 446 F CA 2.138 60.192 58.000 0.091 0.000 1.239 446 F CB -0.151 38.960 39.000 0.185 0.000 0.991 446 F HN 0.233 nan 8.300 nan 0.000 0.474 447 D N 0.451 120.982 120.400 0.218 0.000 2.123 447 D HA -0.211 4.428 4.640 -0.000 0.000 0.196 447 D C 2.250 178.556 176.300 0.010 0.000 0.992 447 D CA 1.148 55.219 54.000 0.119 0.000 0.833 447 D CB -0.456 40.412 40.800 0.114 0.000 0.954 447 D HN 0.200 nan 8.370 nan 0.000 0.455 448 K N 0.858 121.264 120.400 0.010 0.000 2.057 448 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 448 K C 2.322 178.894 176.600 -0.046 0.000 1.049 448 K CA 0.549 56.832 56.287 -0.007 0.000 0.931 448 K CB -0.450 32.054 32.500 0.006 0.000 0.714 448 K HN 0.203 nan 8.250 nan 0.000 0.440 449 L N 0.961 122.128 121.223 -0.092 0.000 2.012 449 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 449 L C 2.511 179.298 176.870 -0.138 0.000 1.073 449 L CA 0.907 55.671 54.840 -0.126 0.000 0.748 449 L CB -0.455 41.496 42.059 -0.179 0.000 0.891 449 L HN 0.134 nan 8.230 nan 0.000 0.431 450 I N 0.157 120.601 120.570 -0.211 0.000 2.252 450 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 450 I C 2.885 178.999 176.117 -0.005 0.000 1.102 450 I CA 1.559 62.796 61.300 -0.105 0.000 1.385 450 I CB -1.612 36.301 38.000 -0.144 0.000 1.064 450 I HN 0.187 nan 8.210 nan 0.000 0.414 451 A N 0.865 123.687 122.820 0.003 0.000 1.892 451 A HA -0.246 4.073 4.320 -0.000 0.000 0.218 451 A C 1.948 179.526 177.584 -0.011 0.000 1.188 451 A CA 2.164 54.217 52.037 0.026 0.000 0.631 451 A CB -0.752 18.267 19.000 0.033 0.000 0.822 451 A HN 0.371 nan 8.150 nan 0.000 0.447 452 D N -0.455 119.929 120.400 -0.027 0.000 2.263 452 D HA -0.114 4.526 4.640 -0.000 0.000 0.208 452 D C 2.172 178.440 176.300 -0.054 0.000 0.971 452 D CA 1.776 55.752 54.000 -0.040 0.000 0.867 452 D CB -0.573 40.199 40.800 -0.046 0.000 0.929 452 D HN 0.680 nan 8.370 nan 0.000 0.492 453 T N -1.624 112.898 114.554 -0.053 0.000 3.007 453 T HA -0.054 4.295 4.350 -0.000 0.000 0.270 453 T C 1.949 176.630 174.700 -0.031 0.000 1.107 453 T CA 0.483 62.538 62.100 -0.076 0.000 1.118 453 T CB -0.306 68.529 68.868 -0.054 0.000 0.889 453 T HN 0.168 nan 8.240 nan 0.000 0.506 454 L N -0.440 120.761 121.223 -0.037 0.000 2.567 454 L HA 0.302 4.642 4.340 -0.000 0.000 0.225 454 L C 2.411 179.246 176.870 -0.058 0.000 1.119 454 L CA 0.389 55.189 54.840 -0.067 0.000 0.871 454 L CB -0.145 41.802 42.059 -0.186 0.000 1.036 454 L HN 0.183 nan 8.230 nan 0.000 0.459 455 K N 0.257 120.629 120.400 -0.048 0.000 2.354 455 K HA 0.140 4.460 4.320 -0.000 0.000 0.194 455 K C 0.574 177.158 176.600 -0.027 0.000 1.038 455 K CA 0.097 56.364 56.287 -0.034 0.000 1.052 455 K CB 0.728 33.210 32.500 -0.030 0.000 0.861 455 K HN 0.176 nan 8.250 nan 0.000 0.535 456 V N -1.512 118.379 119.914 -0.037 0.000 3.003 456 V HA 0.303 4.423 4.120 -0.000 0.000 0.305 456 V C 1.357 177.439 176.094 -0.020 0.000 1.078 456 V CA -0.112 62.167 62.300 -0.035 0.000 1.083 456 V CB 1.341 33.129 31.823 -0.058 0.000 1.039 456 V HN 0.064 nan 8.190 nan 0.000 0.481 457 A N 2.100 124.914 122.820 -0.011 0.000 1.898 457 A HA 0.125 4.445 4.320 -0.000 0.000 0.214 457 A C 0.908 178.497 177.584 0.010 0.000 1.183 457 A CA 1.423 53.464 52.037 0.006 0.000 0.622 457 A CB -0.665 18.340 19.000 0.009 0.000 0.824 457 A HN 1.158 nan 8.150 nan 0.000 0.444 458 D N -2.972 117.426 120.400 -0.004 0.000 2.585 458 D HA 0.367 5.007 4.640 -0.000 0.000 0.254 458 D C -0.357 175.934 176.300 -0.015 0.000 1.067 458 D CA -0.500 53.502 54.000 0.003 0.000 1.090 458 D CB 0.089 40.896 40.800 0.012 0.000 1.408 458 D HN -0.141 nan 8.370 nan 0.000 0.554 459 D N -0.923 119.477 120.400 0.001 0.000 2.178 459 D HA -0.082 4.558 4.640 -0.000 0.000 0.202 459 D C 1.655 177.938 176.300 -0.029 0.000 0.974 459 D CA 1.356 55.354 54.000 -0.003 0.000 0.841 459 D CB -0.307 40.513 40.800 0.033 0.000 0.953 459 D HN 0.467 nan 8.370 nan 0.000 0.478 460 T N -0.339 114.203 114.554 -0.019 0.000 2.821 460 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 460 T C 1.766 176.432 174.700 -0.056 0.000 1.046 460 T CA 1.049 63.133 62.100 -0.026 0.000 1.139 460 T CB 0.014 68.876 68.868 -0.010 0.000 0.871 460 T HN 0.116 nan 8.240 nan 0.000 0.454 461 Q N -0.179 119.582 119.800 -0.065 0.000 2.172 461 Q HA -0.007 4.333 4.340 -0.000 0.000 0.200 461 Q C 2.472 178.374 176.000 -0.162 0.000 0.964 461 Q CA 0.903 56.654 55.803 -0.087 0.000 0.855 461 Q CB 0.028 28.726 28.738 -0.067 0.000 0.918 461 Q HN 0.356 nan 8.270 nan 0.000 0.444 462 R N -0.402 119.969 120.500 -0.214 0.000 2.080 462 R HA -0.125 4.215 4.340 -0.000 0.000 0.236 462 R C 2.343 178.258 176.300 -0.642 0.000 1.137 462 R CA 1.941 57.776 56.100 -0.443 0.000 0.943 462 R CB -0.147 29.944 30.300 -0.347 0.000 0.846 462 R HN 0.086 nan 8.270 nan 0.000 0.431 463 S N 0.225 115.739 115.700 -0.311 0.000 2.382 463 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 463 S C 1.586 176.140 174.600 -0.077 0.000 1.027 463 S CA 1.388 59.518 58.200 -0.115 0.000 0.991 463 S CB -0.138 63.064 63.200 0.003 0.000 0.823 463 S HN 0.413 nan 8.310 nan 0.000 0.469 464 E N 0.820 120.962 120.200 -0.097 0.000 2.077 464 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 464 E C 1.983 178.543 176.600 -0.068 0.000 0.989 464 E CA 0.868 57.233 56.400 -0.059 0.000 0.800 464 E CB -0.204 29.463 29.700 -0.054 0.000 0.746 464 E HN 0.409 nan 8.360 nan 0.000 0.452 465 L N -0.049 121.086 121.223 -0.147 0.000 2.056 465 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 465 L C 2.288 179.135 176.870 -0.039 0.000 1.078 465 L CA 0.892 55.654 54.840 -0.131 0.000 0.749 465 L CB -0.402 41.531 42.059 -0.209 0.000 0.901 465 L HN 0.197 nan 8.230 nan 0.000 0.433 466 Y N 0.035 120.302 120.300 -0.054 0.000 2.165 466 Y HA -0.222 4.328 4.550 -0.000 0.000 0.286 466 Y C 2.656 178.533 175.900 -0.038 0.000 1.155 466 Y CA 0.658 58.721 58.100 -0.060 0.000 1.164 466 Y CB -1.248 37.173 38.460 -0.066 0.000 0.978 466 Y HN 0.132 nan 8.280 nan 0.000 0.513 467 A N 0.134 123.030 122.820 0.127 0.000 1.902 467 A HA -0.210 4.109 4.320 -0.000 0.000 0.217 467 A C 2.207 179.831 177.584 0.066 0.000 1.181 467 A CA 1.879 53.961 52.037 0.074 0.000 0.623 467 A CB -0.530 18.496 19.000 0.043 0.000 0.818 467 A HN 0.431 nan 8.150 nan 0.000 0.443 468 K N -0.407 120.022 120.400 0.049 0.000 2.228 468 K HA 0.135 4.455 4.320 -0.000 0.000 0.202 468 K C 2.186 178.829 176.600 0.073 0.000 1.051 468 K CA 0.774 57.089 56.287 0.048 0.000 0.960 468 K CB -0.192 32.321 32.500 0.022 0.000 0.743 468 K HN 0.433 nan 8.250 nan 0.000 0.458 469 A N 1.679 124.535 122.820 0.061 0.000 1.897 469 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 469 A C 1.904 179.642 177.584 0.258 0.000 1.181 469 A CA 1.198 53.280 52.037 0.075 0.000 0.620 469 A CB -0.198 18.737 19.000 -0.108 0.000 0.821 469 A HN 0.127 nan 8.150 nan 0.000 0.443 470 E N 0.076 120.385 120.200 0.181 0.000 2.118 470 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 470 E C 2.143 178.827 176.600 0.138 0.000 0.992 470 E CA 1.414 57.908 56.400 0.157 0.000 0.804 470 E CB -0.327 29.425 29.700 0.088 0.000 0.741 470 E HN 0.763 nan 8.360 nan 0.000 0.458 471 Q N 0.162 120.036 119.800 0.124 0.000 2.119 471 Q HA -0.205 4.135 4.340 -0.000 0.000 0.201 471 Q C 2.192 178.272 176.000 0.134 0.000 0.972 471 Q CA 1.279 57.151 55.803 0.115 0.000 0.847 471 Q CB -0.071 28.720 28.738 0.088 0.000 0.903 471 Q HN 0.102 nan 8.270 nan 0.000 0.433 472 Q N 0.776 120.680 119.800 0.173 0.000 2.050 472 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 472 Q C 1.813 177.921 176.000 0.180 0.000 0.980 472 Q CA 1.170 57.100 55.803 0.212 0.000 0.840 472 Q CB -0.308 28.620 28.738 0.316 0.000 0.898 472 Q HN 0.280 nan 8.270 nan 0.000 0.424 473 L N 0.698 122.003 121.223 0.138 0.000 2.079 473 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 473 L C 1.739 178.549 176.870 -0.100 0.000 1.081 473 L CA 2.390 57.146 54.840 -0.141 0.000 0.752 473 L CB -0.876 41.074 42.059 -0.182 0.000 0.896 473 L HN 0.403 nan 8.230 nan 0.000 0.433 474 D N -0.996 119.422 120.400 0.029 0.000 2.123 474 D HA -0.234 4.406 4.640 -0.000 0.000 0.200 474 D C 2.274 178.627 176.300 0.089 0.000 0.976 474 D CA 1.257 55.314 54.000 0.095 0.000 0.831 474 D CB -0.008 40.917 40.800 0.208 0.000 0.974 474 D HN 0.254 nan 8.370 nan 0.000 0.469 475 K N -0.075 120.383 120.400 0.098 0.000 2.097 475 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 475 K C 0.977 177.611 176.600 0.057 0.000 1.049 475 K CA 1.563 57.902 56.287 0.087 0.000 0.933 475 K CB 0.053 32.613 32.500 0.100 0.000 0.717 475 K HN 0.063 nan 8.250 nan 0.000 0.442 476 D N 0.335 120.768 120.400 0.054 0.000 2.355 476 D HA 0.010 4.650 4.640 -0.000 0.000 0.218 476 D C -0.244 176.046 176.300 -0.016 0.000 1.004 476 D CA 0.460 54.494 54.000 0.057 0.000 0.880 476 D CB 0.247 41.147 40.800 0.168 0.000 0.911 476 D HN 0.066 nan 8.370 nan 0.000 0.528 477 S N -0.153 115.509 115.700 -0.063 0.000 3.550 477 S HA -0.255 4.215 4.470 -0.000 0.000 0.372 477 S C 1.379 175.899 174.600 -0.134 0.000 0.966 477 S CA 0.303 58.443 58.200 -0.101 0.000 1.229 477 S CB -1.178 61.965 63.200 -0.095 0.000 0.917 477 S HN 0.508 nan 8.310 nan 0.000 0.496 478 A N 0.233 122.897 122.820 -0.259 0.000 1.969 478 A HA 0.312 4.632 4.320 -0.000 0.000 0.218 478 A C 0.988 178.413 177.584 -0.265 0.000 1.169 478 A CA 1.407 53.220 52.037 -0.372 0.000 0.635 478 A CB -0.374 18.061 19.000 -0.940 0.000 0.810 478 A HN 1.049 nan 8.150 nan 0.000 0.445 479 I N -5.884 114.550 120.570 -0.228 0.000 3.343 479 I HA 0.648 4.818 4.170 -0.000 0.000 0.315 479 I C -1.161 174.961 176.117 0.009 0.000 1.153 479 I CA -1.305 59.941 61.300 -0.090 0.000 0.952 479 I CB 2.219 40.118 38.000 -0.168 0.000 1.287 479 I HN -0.276 nan 8.210 nan 0.000 0.472 480 V N 2.470 122.479 119.914 0.157 0.000 2.284 480 V HA 0.397 4.517 4.120 -0.000 0.000 0.274 480 V C -2.387 173.862 176.094 0.258 0.000 1.023 480 V CA -1.524 60.909 62.300 0.221 0.000 0.808 480 V CB 0.652 32.702 31.823 0.378 0.000 1.035 480 V HN 0.581 nan 8.190 nan 0.000 0.445 481 P HA 0.160 nan 4.420 nan 0.000 0.268 481 P C 0.456 177.847 177.300 0.153 0.000 1.204 481 P CA 0.373 63.553 63.100 0.133 0.000 0.768 481 P CB 1.484 33.215 31.700 0.051 0.000 0.842 482 V N 2.342 122.308 119.914 0.088 0.000 2.950 482 V HA 0.201 4.321 4.120 -0.000 0.000 0.231 482 V C -0.060 176.071 176.094 0.062 0.000 1.205 482 V CA 1.010 63.374 62.300 0.106 0.000 1.239 482 V CB -0.530 31.364 31.823 0.118 0.000 1.050 482 V HN 0.582 nan 8.190 nan 0.000 0.498 483 Y N -2.244 117.991 120.300 -0.109 0.000 2.609 483 Y HA 0.737 5.286 4.550 -0.000 0.000 0.336 483 Y C -1.603 174.185 175.900 -0.187 0.000 1.129 483 Y CA -2.453 55.507 58.100 -0.234 0.000 1.040 483 Y CB 0.508 38.865 38.460 -0.173 0.000 1.310 483 Y HN 0.085 nan 8.280 nan 0.000 0.460 484 Y N 1.806 122.303 120.300 0.329 0.000 2.365 484 Y HA 0.357 4.907 4.550 -0.000 0.000 0.340 484 Y C -0.290 175.905 175.900 0.491 0.000 1.016 484 Y CA -0.883 57.421 58.100 0.340 0.000 1.196 484 Y CB -0.075 38.556 38.460 0.285 0.000 1.167 484 Y HN 0.561 nan 8.280 nan 0.000 0.509 485 Y N 1.872 122.477 120.300 0.507 0.000 2.457 485 Y HA 0.314 4.863 4.550 -0.000 0.000 0.341 485 Y C 0.543 176.652 175.900 0.349 0.000 1.240 485 Y CA -0.609 57.767 58.100 0.461 0.000 1.437 485 Y CB 0.518 39.191 38.460 0.354 0.000 1.328 485 Y HN 0.410 nan 8.280 nan 0.000 0.588 486 V N 0.370 120.537 119.914 0.421 0.000 2.667 486 V HA 0.477 4.597 4.120 -0.000 0.000 0.308 486 V C -0.418 175.868 176.094 0.319 0.000 1.048 486 V CA -1.389 61.074 62.300 0.272 0.000 0.928 486 V CB 1.845 33.717 31.823 0.081 0.000 1.004 486 V HN 0.732 nan 8.190 nan 0.000 0.444 487 N N 2.622 121.411 118.700 0.148 0.000 2.415 487 N HA 0.574 5.314 4.740 -0.000 0.000 0.246 487 N C -0.411 175.046 175.510 -0.088 0.000 1.078 487 N CA 0.327 53.283 53.050 -0.157 0.000 0.942 487 N CB 0.833 39.010 38.487 -0.516 0.000 1.140 487 N HN 1.213 nan 8.380 nan 0.000 0.501 488 A N 4.130 126.908 122.820 -0.070 0.000 2.335 488 A HA 0.826 5.146 4.320 -0.000 0.000 0.304 488 A C -0.442 177.075 177.584 -0.112 0.000 1.118 488 A CA -0.765 51.235 52.037 -0.061 0.000 0.757 488 A CB 0.898 19.871 19.000 -0.044 0.000 1.188 488 A HN 0.843 nan 8.150 nan 0.000 0.460 489 R N 1.241 121.662 120.500 -0.133 0.000 2.747 489 R HA 0.705 5.045 4.340 -0.000 0.000 0.272 489 R C -1.810 174.328 176.300 -0.270 0.000 1.032 489 R CA -0.980 54.989 56.100 -0.218 0.000 0.896 489 R CB 0.905 31.028 30.300 -0.296 0.000 1.253 489 R HN 0.390 nan 8.270 nan 0.000 0.461 490 L N 1.607 122.579 121.223 -0.417 0.000 2.264 490 L HA 0.556 4.896 4.340 -0.000 0.000 0.289 490 L C -0.778 175.790 176.870 -0.503 0.000 1.044 490 L CA -1.209 53.272 54.840 -0.599 0.000 0.807 490 L CB 1.822 43.125 42.059 -1.260 0.000 1.192 490 L HN 0.349 nan 8.230 nan 0.000 0.425 491 V N 4.131 123.868 119.914 -0.295 0.000 2.349 491 V HA 0.218 4.337 4.120 -0.000 0.000 0.284 491 V C 0.268 176.258 176.094 -0.173 0.000 1.014 491 V CA -0.903 61.254 62.300 -0.240 0.000 0.826 491 V CB 1.592 33.223 31.823 -0.321 0.000 1.009 491 V HN 0.667 nan 8.190 nan 0.000 0.431 492 K N 5.620 125.885 120.400 -0.226 0.000 2.527 492 K HA 0.042 4.361 4.320 -0.000 0.000 0.278 492 K C -1.454 174.742 176.600 -0.673 0.000 0.981 492 K CA -0.717 55.175 56.287 -0.657 0.000 1.009 492 K CB 0.729 32.393 32.500 -1.393 0.000 0.895 492 K HN 0.334 nan 8.250 nan 0.000 0.493 493 P HA -0.197 nan 4.420 nan 0.000 0.217 493 P C 0.429 177.636 177.300 -0.155 0.000 1.151 493 P CA 1.474 64.412 63.100 -0.270 0.000 0.849 493 P CB -0.026 31.598 31.700 -0.125 0.000 0.787 494 W N -1.113 120.069 121.300 -0.196 0.000 2.467 494 W HA 0.132 4.792 4.660 -0.000 0.000 0.275 494 W C 0.021 176.450 176.519 -0.149 0.000 1.239 494 W CA -0.116 57.122 57.345 -0.179 0.000 1.266 494 W CB -1.775 27.464 29.460 -0.368 0.000 1.112 494 W HN -0.382 nan 8.180 nan 0.000 0.576 495 V N 3.031 122.814 119.914 -0.218 0.000 2.557 495 V HA 0.364 4.484 4.120 -0.000 0.000 0.301 495 V C 0.962 176.919 176.094 -0.228 0.000 1.026 495 V CA 0.510 62.707 62.300 -0.173 0.000 1.137 495 V CB -0.319 31.363 31.823 -0.236 0.000 0.917 495 V HN 0.245 nan 8.190 nan 0.000 0.484 496 G N 2.263 110.798 108.800 -0.442 0.000 2.453 496 G HA2 0.604 4.564 3.960 -0.000 0.000 0.323 496 G HA3 0.604 4.564 3.960 -0.000 0.000 0.323 496 G C 0.681 175.177 174.900 -0.673 0.000 1.198 496 G CA -0.017 44.632 45.100 -0.751 0.000 0.959 496 G HN 1.485 nan 8.290 nan 0.000 0.482 497 G N -0.947 107.666 108.800 -0.313 0.000 2.213 497 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.236 497 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.236 497 G C 0.283 175.201 174.900 0.031 0.000 0.991 497 G CA 0.526 45.600 45.100 -0.043 0.000 0.629 497 G HN 1.141 nan 8.290 nan 0.000 0.517 498 Y N 3.420 123.662 120.300 -0.098 0.000 2.585 498 Y HA 0.420 4.970 4.550 -0.000 0.000 0.354 498 Y C 1.986 177.851 175.900 -0.058 0.000 1.024 498 Y CA 0.909 58.964 58.100 -0.075 0.000 1.321 498 Y CB 0.653 39.051 38.460 -0.103 0.000 1.151 498 Y HN 0.274 nan 8.280 nan 0.000 0.525 499 T N 0.606 114.976 114.554 -0.305 0.000 2.894 499 T HA 0.115 4.465 4.350 -0.000 0.000 0.258 499 T C 1.650 176.129 174.700 -0.368 0.000 1.043 499 T CA 0.791 62.751 62.100 -0.233 0.000 1.141 499 T CB -0.548 68.228 68.868 -0.154 0.000 0.873 499 T HN 1.180 nan 8.240 nan 0.000 0.449 500 G N 1.494 109.870 108.800 -0.707 0.000 2.143 500 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.249 500 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.249 500 G C 0.586 175.316 174.900 -0.284 0.000 0.981 500 G CA 0.392 45.116 45.100 -0.626 0.000 0.665 500 G HN 0.620 nan 8.290 nan 0.000 0.528 501 K N -0.085 120.179 120.400 -0.226 0.000 2.404 501 K HA 0.163 4.483 4.320 -0.000 0.000 0.194 501 K C 0.285 176.821 176.600 -0.107 0.000 1.023 501 K CA 0.150 56.363 56.287 -0.124 0.000 1.094 501 K CB 0.445 32.891 32.500 -0.089 0.000 0.841 501 K HN 0.298 nan 8.250 nan 0.000 0.523 502 D N 1.962 122.280 120.400 -0.138 0.000 2.380 502 D HA 0.061 4.701 4.640 -0.000 0.000 0.230 502 D C -1.577 174.709 176.300 -0.022 0.000 1.154 502 D CA -2.562 51.389 54.000 -0.082 0.000 0.859 502 D CB 1.335 42.083 40.800 -0.086 0.000 1.045 502 D HN -0.091 nan 8.370 nan 0.000 0.495 503 P HA -0.080 nan 4.420 nan 0.000 0.228 503 P C 1.177 178.598 177.300 0.202 0.000 1.151 503 P CA 0.632 63.812 63.100 0.133 0.000 0.770 503 P CB 0.359 32.146 31.700 0.146 0.000 0.786 504 L N -1.240 120.059 121.223 0.126 0.000 2.529 504 L HA 0.131 4.471 4.340 -0.000 0.000 0.223 504 L C 0.597 177.553 176.870 0.144 0.000 1.113 504 L CA 0.283 55.198 54.840 0.126 0.000 0.861 504 L CB -0.976 41.117 42.059 0.057 0.000 1.012 504 L HN -0.006 nan 8.230 nan 0.000 0.461 505 D N 1.222 121.656 120.400 0.056 0.000 2.723 505 D HA -0.198 4.442 4.640 -0.000 0.000 0.236 505 D C -0.020 176.266 176.300 -0.024 0.000 1.138 505 D CA 0.287 54.275 54.000 -0.020 0.000 0.676 505 D CB -0.858 39.878 40.800 -0.106 0.000 1.069 505 D HN 0.137 nan 8.370 nan 0.000 0.430 506 N N 1.204 119.882 118.700 -0.035 0.000 2.605 506 N HA 0.102 4.842 4.740 -0.000 0.000 0.258 506 N C -0.095 175.305 175.510 -0.182 0.000 1.156 506 N CA -0.079 52.898 53.050 -0.122 0.000 1.008 506 N CB 0.188 38.643 38.487 -0.053 0.000 1.354 506 N HN 0.287 nan 8.380 nan 0.000 0.509 507 I N 2.639 123.100 120.570 -0.182 0.000 2.395 507 I HA 0.191 4.361 4.170 -0.000 0.000 0.289 507 I C 0.088 176.075 176.117 -0.215 0.000 1.023 507 I CA -0.755 60.495 61.300 -0.082 0.000 1.350 507 I CB -0.191 37.835 38.000 0.043 0.000 1.409 507 I HN 0.205 nan 8.210 nan 0.000 0.507 508 Y N 4.363 124.700 120.300 0.063 0.000 2.364 508 Y HA 0.296 4.846 4.550 -0.000 0.000 0.340 508 Y C 1.133 177.076 175.900 0.071 0.000 0.975 508 Y CA -0.658 57.479 58.100 0.062 0.000 1.089 508 Y CB 1.684 40.180 38.460 0.061 0.000 1.192 508 Y HN 0.256 nan 8.280 nan 0.000 0.454 509 V N 3.018 123.037 119.914 0.175 0.000 2.913 509 V HA -0.219 3.901 4.120 -0.000 0.000 0.260 509 V C 2.055 178.277 176.094 0.213 0.000 1.098 509 V CA 1.805 64.155 62.300 0.084 0.000 1.121 509 V CB -0.436 31.288 31.823 -0.165 0.000 0.714 509 V HN 0.779 nan 8.190 nan 0.000 0.487 510 K N -0.226 120.367 120.400 0.321 0.000 2.486 510 K HA -0.066 4.254 4.320 -0.000 0.000 0.194 510 K C 1.119 177.832 176.600 0.187 0.000 1.033 510 K CA 0.992 57.437 56.287 0.264 0.000 1.004 510 K CB -0.111 32.476 32.500 0.146 0.000 0.798 510 K HN 0.358 nan 8.250 nan 0.000 0.495 511 N N 0.398 119.218 118.700 0.199 0.000 2.254 511 N HA 0.099 4.838 4.740 -0.000 0.000 0.190 511 N C -0.245 175.391 175.510 0.210 0.000 1.107 511 N CA 0.041 53.201 53.050 0.183 0.000 0.869 511 N CB 0.233 38.830 38.487 0.183 0.000 0.983 511 N HN 0.076 nan 8.380 nan 0.000 0.487 512 L N 0.515 121.850 121.223 0.187 0.000 2.416 512 L HA 0.408 4.748 4.340 -0.000 0.000 0.263 512 L C -0.493 176.518 176.870 0.235 0.000 1.065 512 L CA -0.854 54.054 54.840 0.114 0.000 0.798 512 L CB 0.260 42.346 42.059 0.044 0.000 1.267 512 L HN 0.184 nan 8.230 nan 0.000 0.467 513 Y N -1.424 118.929 120.300 0.088 0.000 2.522 513 Y HA 0.577 5.127 4.550 -0.000 0.000 0.326 513 Y C -1.398 174.568 175.900 0.111 0.000 1.198 513 Y CA -1.472 56.683 58.100 0.091 0.000 1.112 513 Y CB 0.317 38.824 38.460 0.079 0.000 1.342 513 Y HN 0.220 nan 8.280 nan 0.000 0.460 514 I N 4.538 125.263 120.570 0.258 0.000 2.342 514 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 514 I C 0.207 176.500 176.117 0.293 0.000 1.010 514 I CA -0.890 60.556 61.300 0.243 0.000 1.308 514 I CB 0.947 39.075 38.000 0.213 0.000 1.400 514 I HN 0.700 nan 8.210 nan 0.000 0.488 515 I N 5.171 125.926 120.570 0.309 0.000 2.577 515 I HA 0.182 4.351 4.170 -0.000 0.000 0.300 515 I C 0.836 177.118 176.117 0.274 0.000 0.990 515 I CA -0.667 60.808 61.300 0.292 0.000 1.283 515 I CB 0.928 39.095 38.000 0.279 0.000 1.411 515 I HN 0.468 nan 8.210 nan 0.000 0.515 516 K N 5.423 125.921 120.400 0.164 0.000 2.451 516 K HA 0.097 4.417 4.320 -0.000 0.000 0.280 516 K C -0.559 176.105 176.600 0.107 0.000 1.020 516 K CA 0.268 56.592 56.287 0.061 0.000 1.008 516 K CB 0.205 32.714 32.500 0.014 0.000 0.917 516 K HN 0.623 nan 8.250 nan 0.000 0.478 517 H N 0.000 119.006 119.070 -0.107 0.000 2.539 517 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 517 H CA 0.000 55.978 56.048 -0.117 0.000 1.023 517 H CB 0.000 29.674 29.762 -0.147 0.000 1.292 517 H HN 0.000 nan 8.280 nan 0.000 0.496