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 2v78_1_B DATA FIRST_RESID 2 DATA SEQUENCE VDVIALGEPL IQFNSFNPGP LRFVNYFEKH VAGSELNFCI AVVRNHLSCS DATA SEQUENCE LIARVGNDEF GKNIIEYSRA QGIDTSHIKV DNESFTGIYF IQRGYPIPMK DATA SEQUENCE SELVYYRKGS AGSRLSPEDI NENYVRNSRL VHSTGITLAI SDNAKEAVIK DATA SEQUENCE AFELAKSRSL DTNIRPKLWS SLEKAKETIL SILKKYDIEV LITDPDDTKI DATA SEQUENCE LLDVTDPDEA YRKYKELGVK VLLYKLGSKG AIAYKDNVKA FKDAYKVPVE DATA SEQUENCE DPTGAGDAMA GTFVSLYLQG KDIEYSLAHG IAASTLVITV RGDNELTPTL DATA SEQUENCE EDAERFLNEF K 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.057 176.094 -0.062 0.000 1.182 2 V CA 0.000 62.264 62.300 -0.059 0.000 1.235 2 V CB 0.000 31.786 31.823 -0.061 0.000 1.184 3 D N 1.386 121.771 120.400 -0.026 0.000 2.084 3 D HA 0.056 4.697 4.640 0.001 0.000 0.196 3 D C 0.698 176.992 176.300 -0.010 0.000 0.985 3 D CA 2.074 56.063 54.000 -0.019 0.000 0.826 3 D CB 0.372 41.169 40.800 -0.005 0.000 0.978 3 D HN 0.514 nan 8.370 nan 0.000 0.456 4 V N 1.317 121.240 119.914 0.015 0.000 2.588 4 V HA 0.359 4.479 4.120 0.001 0.000 0.304 4 V C -0.056 176.072 176.094 0.057 0.000 1.042 4 V CA -0.658 61.681 62.300 0.064 0.000 0.877 4 V CB 2.589 34.495 31.823 0.139 0.000 0.996 4 V HN -0.063 nan 8.190 nan 0.000 0.425 5 I N 3.637 124.236 120.570 0.049 0.000 2.404 5 I HA 0.767 4.938 4.170 0.001 0.000 0.293 5 I C 0.215 176.405 176.117 0.121 0.000 0.992 5 I CA -0.461 60.871 61.300 0.053 0.000 1.149 5 I CB 1.900 39.882 38.000 -0.030 0.000 1.315 5 I HN 0.718 nan 8.210 nan 0.000 0.446 6 A N 6.909 129.816 122.820 0.145 0.000 2.350 6 A HA 0.858 5.179 4.320 0.001 0.000 0.324 6 A C -1.261 176.375 177.584 0.087 0.000 1.118 6 A CA -0.466 51.653 52.037 0.138 0.000 0.783 6 A CB 1.299 20.427 19.000 0.213 0.000 1.236 6 A HN 0.542 nan 8.150 nan 0.000 0.457 7 L N 1.500 122.739 121.223 0.026 0.000 2.341 7 L HA 0.835 5.176 4.340 0.001 0.000 0.278 7 L C 0.615 177.467 176.870 -0.030 0.000 1.005 7 L CA 0.806 55.645 54.840 -0.001 0.000 0.818 7 L CB 1.848 43.879 42.059 -0.046 0.000 1.259 7 L HN 1.176 nan 8.230 nan 0.000 0.418 8 G N 2.149 110.943 108.800 -0.010 0.000 2.340 8 G HA2 0.362 4.323 3.960 0.001 0.000 0.299 8 G HA3 0.362 4.323 3.960 0.001 0.000 0.299 8 G C -1.802 173.092 174.900 -0.010 0.000 1.291 8 G CA -0.585 44.502 45.100 -0.023 0.000 0.841 8 G HN 0.453 nan 8.290 nan 0.000 0.500 9 E N 1.114 121.306 120.200 -0.014 0.000 2.186 9 E HA 0.522 4.873 4.350 0.001 0.000 0.255 9 E C -2.411 174.207 176.600 0.029 0.000 0.881 9 E CA -1.972 54.423 56.400 -0.009 0.000 0.752 9 E CB 2.210 31.883 29.700 -0.045 0.000 1.176 9 E HN 0.282 nan 8.360 nan 0.000 0.421 10 P HA 0.215 nan 4.420 nan 0.000 0.274 10 P C -0.769 176.573 177.300 0.071 0.000 1.231 10 P CA -0.229 62.912 63.100 0.069 0.000 0.790 10 P CB 1.241 32.984 31.700 0.073 0.000 0.951 11 L N 1.142 122.415 121.223 0.084 0.000 2.415 11 L HA 0.485 4.826 4.340 0.001 0.000 0.256 11 L C -0.279 176.559 176.870 -0.053 0.000 1.010 11 L CA -1.232 53.666 54.840 0.096 0.000 0.826 11 L CB 1.898 44.135 42.059 0.297 0.000 1.405 11 L HN 0.175 nan 8.230 nan 0.000 0.410 12 I N 1.828 122.278 120.570 -0.201 0.000 2.331 12 I HA 0.286 4.457 4.170 0.001 0.000 0.292 12 I C -0.012 175.621 176.117 -0.806 0.000 0.998 12 I CA -0.008 60.951 61.300 -0.568 0.000 1.267 12 I CB 1.320 38.795 38.000 -0.876 0.000 1.386 12 I HN 0.663 nan 8.210 nan 0.000 0.476 13 Q N 5.791 125.029 119.800 -0.937 0.000 2.282 13 Q HA 0.474 4.815 4.340 0.001 0.000 0.260 13 Q C -1.863 173.486 176.000 -1.085 0.000 0.964 13 Q CA -0.484 54.629 55.803 -1.150 0.000 0.880 13 Q CB 1.352 29.637 28.738 -0.755 0.000 1.286 13 Q HN 0.433 nan 8.270 nan 0.000 0.445 14 F N 3.101 122.664 119.950 -0.646 0.000 2.375 14 F HA 0.397 4.925 4.527 0.002 0.000 0.361 14 F C 0.195 176.028 175.800 0.055 0.000 1.117 14 F CA -0.741 57.048 58.000 -0.351 0.000 1.037 14 F CB 1.255 39.786 39.000 -0.783 0.000 1.192 14 F HN 0.424 nan 8.300 nan 0.000 0.452 15 N N 2.173 121.059 118.700 0.310 0.000 2.426 15 N HA 0.199 4.939 4.740 0.001 0.000 0.275 15 N C -0.676 175.030 175.510 0.327 0.000 1.019 15 N CA -0.335 52.896 53.050 0.301 0.000 0.941 15 N CB 1.660 40.289 38.487 0.236 0.000 1.123 15 N HN 0.421 nan 8.380 nan 0.000 0.486 16 S N 2.171 118.001 115.700 0.218 0.000 2.525 16 S HA -0.016 4.455 4.470 0.001 0.000 0.285 16 S C 1.151 175.776 174.600 0.042 0.000 1.283 16 S CA -0.399 57.752 58.200 -0.082 0.000 1.072 16 S CB 0.236 63.415 63.200 -0.034 0.000 0.867 16 S HN 0.476 nan 8.310 nan 0.000 0.492 17 F N 3.169 123.030 119.950 -0.150 0.000 2.216 17 F HA -0.015 4.512 4.527 0.001 0.000 0.300 17 F C 0.745 176.534 175.800 -0.019 0.000 1.085 17 F CA 1.081 59.060 58.000 -0.034 0.000 1.326 17 F CB 0.143 39.147 39.000 0.007 0.000 1.027 17 F HN 0.436 nan 8.300 nan 0.000 0.497 18 N N -0.364 118.319 118.700 -0.029 0.000 2.265 18 N HA 0.304 5.044 4.740 0.001 0.000 0.300 18 N C -2.760 172.740 175.510 -0.018 0.000 1.148 18 N CA -1.791 51.213 53.050 -0.077 0.000 0.772 18 N CB 1.536 40.011 38.487 -0.020 0.000 1.434 18 N HN -0.265 nan 8.380 nan 0.000 0.481 19 P HA 0.299 nan 4.420 nan 0.000 0.269 19 P C 0.172 177.511 177.300 0.066 0.000 1.215 19 P CA 0.389 63.516 63.100 0.044 0.000 0.780 19 P CB 0.422 32.149 31.700 0.044 0.000 0.898 20 G N 1.112 109.980 108.800 0.113 0.000 2.354 20 G HA2 0.073 4.034 3.960 0.001 0.000 0.582 20 G HA3 0.073 4.034 3.960 0.001 0.000 0.582 20 G C -3.370 171.567 174.900 0.062 0.000 1.316 20 G CA -1.045 44.111 45.100 0.093 0.000 0.995 20 G HN 0.298 nan 8.290 nan 0.000 0.573 21 P HA 0.316 nan 4.420 nan 0.000 0.268 21 P C 1.424 178.720 177.300 -0.007 0.000 1.205 21 P CA -0.363 62.666 63.100 -0.118 0.000 0.771 21 P CB 0.494 32.023 31.700 -0.285 0.000 0.858 22 L N 2.571 123.806 121.223 0.020 0.000 2.187 22 L HA -0.203 4.138 4.340 0.001 0.000 0.213 22 L C 2.475 179.328 176.870 -0.029 0.000 1.100 22 L CA 1.467 56.353 54.840 0.075 0.000 0.765 22 L CB -0.635 41.489 42.059 0.109 0.000 0.904 22 L HN 0.487 nan 8.230 nan 0.000 0.437 23 R N -0.407 119.961 120.500 -0.221 0.000 2.193 23 R HA -0.147 4.194 4.340 0.001 0.000 0.229 23 R C 1.410 177.467 176.300 -0.406 0.000 1.110 23 R CA 1.393 57.269 56.100 -0.372 0.000 0.988 23 R CB -0.494 29.466 30.300 -0.567 0.000 0.871 23 R HN 0.211 nan 8.270 nan 0.000 0.458 24 F N 0.924 120.847 119.950 -0.045 0.000 2.727 24 F HA 0.269 4.797 4.527 0.001 0.000 0.302 24 F C 0.432 176.207 175.800 -0.041 0.000 1.097 24 F CA -0.607 57.364 58.000 -0.047 0.000 1.330 24 F CB 0.530 39.489 39.000 -0.068 0.000 1.084 24 F HN -0.242 nan 8.300 nan 0.000 0.578 25 V N 1.489 121.453 119.914 0.083 0.000 2.465 25 V HA 0.160 4.281 4.120 0.001 0.000 0.279 25 V C 0.644 176.694 176.094 -0.072 0.000 1.045 25 V CA -0.261 62.017 62.300 -0.036 0.000 0.938 25 V CB 1.258 32.966 31.823 -0.192 0.000 0.986 25 V HN 0.208 nan 8.190 nan 0.000 0.467 26 N N 2.583 121.202 118.700 -0.135 0.000 2.348 26 N HA 0.131 4.872 4.740 0.001 0.000 0.183 26 N C -0.509 174.628 175.510 -0.622 0.000 1.094 26 N CA 0.542 53.406 53.050 -0.310 0.000 0.885 26 N CB 0.619 38.899 38.487 -0.345 0.000 1.065 26 N HN 0.645 nan 8.380 nan 0.000 0.472 27 Y N -0.654 119.560 120.300 -0.144 0.000 2.462 27 Y HA 0.469 5.021 4.550 0.002 0.000 0.346 27 Y C -0.872 174.853 175.900 -0.291 0.000 0.976 27 Y CA -0.916 57.112 58.100 -0.120 0.000 1.044 27 Y CB 1.448 39.780 38.460 -0.213 0.000 1.230 27 Y HN -0.258 nan 8.280 nan 0.000 0.455 28 F N 0.891 120.983 119.950 0.237 0.000 2.565 28 F HA 0.387 4.914 4.527 0.001 0.000 0.313 28 F C -0.283 175.648 175.800 0.218 0.000 1.091 28 F CA -1.072 57.083 58.000 0.260 0.000 0.915 28 F CB 2.122 41.291 39.000 0.281 0.000 1.208 28 F HN 0.371 nan 8.300 nan 0.000 0.453 29 E N 3.126 123.532 120.200 0.343 0.000 2.151 29 E HA 0.237 4.588 4.350 0.001 0.000 0.275 29 E C -0.942 175.657 176.600 -0.002 0.000 0.936 29 E CA -0.817 55.676 56.400 0.155 0.000 0.777 29 E CB 1.222 31.044 29.700 0.202 0.000 1.108 29 E HN 0.532 nan 8.360 nan 0.000 0.401 30 K N 3.912 124.197 120.400 -0.192 0.000 2.249 30 K HA 0.174 4.495 4.320 0.001 0.000 0.280 30 K C -1.002 175.163 176.600 -0.725 0.000 1.033 30 K CA -0.310 55.675 56.287 -0.504 0.000 0.946 30 K CB 0.577 32.846 32.500 -0.384 0.000 1.005 30 K HN 0.568 nan 8.250 nan 0.000 0.469 31 H N 1.446 120.224 119.070 -0.486 0.000 2.821 31 H HA 0.277 4.834 4.556 0.001 0.000 0.373 31 H C -0.933 174.085 175.328 -0.517 0.000 1.165 31 H CA -0.761 55.045 56.048 -0.403 0.000 1.154 31 H CB 2.005 31.601 29.762 -0.277 0.000 1.765 31 H HN 0.249 nan 8.280 nan 0.000 0.549 32 V N 1.495 121.123 119.914 -0.477 0.000 2.465 32 V HA 0.611 4.732 4.120 0.001 0.000 0.279 32 V C 0.406 176.330 176.094 -0.283 0.000 1.045 32 V CA 0.018 62.017 62.300 -0.502 0.000 0.938 32 V CB 0.737 32.051 31.823 -0.848 0.000 0.986 32 V HN 0.993 nan 8.190 nan 0.000 0.467 33 A N 3.404 126.151 122.820 -0.122 0.000 5.168 33 A HA 1.002 5.323 4.320 0.001 0.000 0.202 33 A C 0.129 177.778 177.584 0.108 0.000 0.857 33 A CA -0.189 51.865 52.037 0.029 0.000 0.757 33 A CB 0.702 19.749 19.000 0.078 0.000 1.957 33 A HN 2.283 nan 8.150 nan 0.000 0.959 34 G N -1.275 107.638 108.800 0.189 0.000 3.055 34 G HA2 0.288 4.249 3.960 0.001 0.000 0.686 34 G HA3 0.288 4.249 3.960 0.001 0.000 0.686 34 G C 0.526 175.498 174.900 0.120 0.000 1.087 34 G CA 0.665 45.850 45.100 0.143 0.000 0.779 34 G HN 1.998 nan 8.290 nan 0.000 0.599 35 S N 0.775 116.532 115.700 0.094 0.000 2.356 35 S HA -0.107 4.364 4.470 0.001 0.000 0.223 35 S C 2.098 176.798 174.600 0.166 0.000 1.032 35 S CA 2.417 60.686 58.200 0.114 0.000 1.005 35 S CB -0.137 63.110 63.200 0.080 0.000 0.867 35 S HN 0.734 nan 8.310 nan 0.000 0.449 36 E N 1.028 121.313 120.200 0.142 0.000 2.208 36 E HA 0.050 4.401 4.350 0.001 0.000 0.193 36 E C 1.913 178.652 176.600 0.231 0.000 0.988 36 E CA 0.613 57.129 56.400 0.192 0.000 0.828 36 E CB -0.319 29.452 29.700 0.118 0.000 0.763 36 E HN 0.550 nan 8.360 nan 0.000 0.478 37 L N 0.730 122.058 121.223 0.175 0.000 2.027 37 L HA -0.204 4.137 4.340 0.001 0.000 0.206 37 L C 1.608 178.586 176.870 0.181 0.000 1.074 37 L CA 1.330 56.274 54.840 0.174 0.000 0.745 37 L CB -0.157 41.989 42.059 0.145 0.000 0.898 37 L HN 0.093 nan 8.230 nan 0.000 0.433 38 N N -0.110 118.690 118.700 0.168 0.000 2.061 38 N HA -0.289 4.452 4.740 0.001 0.000 0.193 38 N C 1.716 177.308 175.510 0.136 0.000 1.030 38 N CA 1.938 55.071 53.050 0.138 0.000 0.856 38 N CB -0.733 37.828 38.487 0.123 0.000 1.023 38 N HN 0.423 nan 8.380 nan 0.000 0.424 39 F N 1.484 121.452 119.950 0.030 0.000 2.091 39 F HA -0.262 4.265 4.527 0.001 0.000 0.299 39 F C 2.356 178.144 175.800 -0.020 0.000 1.103 39 F CA 1.344 59.329 58.000 -0.025 0.000 1.228 39 F CB -0.394 38.567 39.000 -0.065 0.000 0.984 39 F HN 0.034 nan 8.300 nan 0.000 0.477 40 C N 0.459 119.907 119.300 0.247 0.000 2.425 40 C HA -0.154 4.307 4.460 0.001 0.000 0.277 40 C C 2.786 177.778 174.990 0.002 0.000 1.280 40 C CA 0.410 59.507 59.018 0.132 0.000 1.744 40 C CB -1.252 26.595 27.740 0.178 0.000 1.989 40 C HN 0.498 nan 8.230 nan 0.000 0.491 41 I N 1.708 122.291 120.570 0.022 0.000 2.208 41 I HA -0.198 3.973 4.170 0.001 0.000 0.245 41 I C 2.767 178.831 176.117 -0.088 0.000 1.097 41 I CA 2.059 63.352 61.300 -0.012 0.000 1.363 41 I CB -1.595 36.426 38.000 0.035 0.000 1.051 41 I HN 0.281 nan 8.210 nan 0.000 0.413 42 A N 0.547 123.283 122.820 -0.139 0.000 1.933 42 A HA -0.125 4.196 4.320 0.001 0.000 0.218 42 A C 2.521 179.955 177.584 -0.251 0.000 1.175 42 A CA 1.586 53.502 52.037 -0.202 0.000 0.628 42 A CB -0.870 17.985 19.000 -0.242 0.000 0.814 42 A HN 0.247 nan 8.150 nan 0.000 0.444 43 V N 0.491 120.219 119.914 -0.309 0.000 2.255 43 V HA -0.287 3.834 4.120 0.001 0.000 0.247 43 V C 2.742 178.739 176.094 -0.161 0.000 1.051 43 V CA 2.213 64.367 62.300 -0.244 0.000 1.018 43 V CB -1.258 30.439 31.823 -0.210 0.000 0.641 43 V HN 0.574 nan 8.190 nan 0.000 0.445 44 V N -1.268 118.573 119.914 -0.121 0.000 2.407 44 V HA -0.186 3.935 4.120 0.001 0.000 0.248 44 V C 2.498 178.487 176.094 -0.176 0.000 1.055 44 V CA 1.640 63.882 62.300 -0.097 0.000 1.049 44 V CB -1.048 30.746 31.823 -0.049 0.000 0.662 44 V HN 0.353 nan 8.190 nan 0.000 0.455 45 R N 1.223 121.603 120.500 -0.200 0.000 2.159 45 R HA -0.033 4.307 4.340 0.001 0.000 0.237 45 R C 1.358 177.350 176.300 -0.514 0.000 1.131 45 R CA 1.254 57.193 56.100 -0.267 0.000 0.982 45 R CB -0.774 29.420 30.300 -0.176 0.000 0.868 45 R HN 0.630 nan 8.270 nan 0.000 0.453 46 N N 0.355 118.800 118.700 -0.425 0.000 2.279 46 N HA -0.001 4.739 4.740 0.001 0.000 0.226 46 N C -0.586 174.730 175.510 -0.324 0.000 1.126 46 N CA 0.007 52.808 53.050 -0.416 0.000 0.846 46 N CB 0.298 38.681 38.487 -0.174 0.000 1.050 46 N HN 0.264 nan 8.380 nan 0.000 0.502 47 H N -0.941 118.110 119.070 -0.031 0.000 2.969 47 H HA -0.124 4.433 4.556 0.002 0.000 0.269 47 H C -0.475 174.835 175.328 -0.030 0.000 1.230 47 H CA 0.443 56.475 56.048 -0.027 0.000 1.123 47 H CB -1.657 28.091 29.762 -0.023 0.000 1.289 47 H HN 0.160 nan 8.280 nan 0.000 0.364 48 L N 1.025 122.254 121.223 0.011 0.000 2.334 48 L HA 0.409 4.750 4.340 0.001 0.000 0.272 48 L C 1.187 178.061 176.870 0.006 0.000 1.020 48 L CA -0.371 54.473 54.840 0.006 0.000 0.812 48 L CB 1.743 43.793 42.059 -0.015 0.000 1.264 48 L HN 0.242 nan 8.230 nan 0.000 0.439 49 S N 0.097 115.806 115.700 0.015 0.000 2.584 49 S HA 0.460 4.931 4.470 0.001 0.000 0.273 49 S C -0.191 174.425 174.600 0.028 0.000 1.311 49 S CA -0.627 57.587 58.200 0.023 0.000 1.034 49 S CB 1.351 64.567 63.200 0.026 0.000 0.939 49 S HN 0.668 nan 8.310 nan 0.000 0.513 50 C N 2.540 121.868 119.300 0.045 0.000 2.607 50 C HA 0.734 5.195 4.460 0.001 0.000 0.350 50 C C -0.262 174.785 174.990 0.096 0.000 1.101 50 C CA -0.381 58.679 59.018 0.070 0.000 1.282 50 C CB 0.785 28.566 27.740 0.068 0.000 1.825 50 C HN 1.042 nan 8.230 nan 0.000 0.460 51 S N 4.937 120.704 115.700 0.111 0.000 2.454 51 S HA 0.750 5.221 4.470 0.001 0.000 0.306 51 S C -0.951 173.743 174.600 0.157 0.000 1.100 51 S CA -0.507 57.784 58.200 0.152 0.000 1.087 51 S CB 1.180 64.504 63.200 0.207 0.000 1.019 51 S HN 0.878 nan 8.310 nan 0.000 0.480 52 L N 6.348 127.668 121.223 0.161 0.000 2.275 52 L HA 0.625 4.966 4.340 0.001 0.000 0.288 52 L C -0.946 176.018 176.870 0.156 0.000 1.046 52 L CA -0.239 54.691 54.840 0.151 0.000 0.805 52 L CB 0.743 42.886 42.059 0.140 0.000 1.193 52 L HN 0.692 nan 8.230 nan 0.000 0.426 53 I N 5.969 126.620 120.570 0.136 0.000 2.315 53 I HA 0.732 4.903 4.170 0.001 0.000 0.291 53 I C 0.122 176.291 176.117 0.086 0.000 1.006 53 I CA -0.212 61.170 61.300 0.136 0.000 1.265 53 I CB 1.037 39.112 38.000 0.124 0.000 1.387 53 I HN 0.858 nan 8.210 nan 0.000 0.475 54 A N 6.636 129.502 122.820 0.076 0.000 2.540 54 A HA 0.767 5.088 4.320 0.001 0.000 0.291 54 A C -1.225 176.376 177.584 0.028 0.000 1.083 54 A CA -0.865 51.198 52.037 0.043 0.000 0.650 54 A CB 1.629 20.660 19.000 0.052 0.000 1.292 54 A HN 0.656 nan 8.150 nan 0.000 0.435 55 R N -0.580 119.923 120.500 0.006 0.000 2.740 55 R HA 0.726 5.067 4.340 0.001 0.000 0.282 55 R C -0.703 175.595 176.300 -0.003 0.000 0.969 55 R CA -0.678 55.419 56.100 -0.004 0.000 0.918 55 R CB 2.223 32.508 30.300 -0.025 0.000 1.175 55 R HN 1.047 nan 8.270 nan 0.000 0.464 56 V N -1.528 118.390 119.914 0.006 0.000 3.126 56 V HA 0.838 4.959 4.120 0.001 0.000 0.314 56 V C 0.250 176.352 176.094 0.012 0.000 1.138 56 V CA -0.905 61.406 62.300 0.019 0.000 1.034 56 V CB 1.702 33.554 31.823 0.050 0.000 1.075 56 V HN 0.810 nan 8.190 nan 0.000 0.442 57 G N 0.208 109.028 108.800 0.034 0.000 2.562 57 G HA2 0.297 4.258 3.960 0.001 0.000 0.275 57 G HA3 0.297 4.258 3.960 0.001 0.000 0.275 57 G C -0.168 174.760 174.900 0.047 0.000 1.196 57 G CA -0.494 44.631 45.100 0.041 0.000 0.908 57 G HN 0.940 nan 8.290 nan 0.000 0.524 58 N N 0.769 119.492 118.700 0.039 0.000 3.124 58 N HA 0.202 4.942 4.740 0.001 0.000 0.284 58 N C -0.932 174.593 175.510 0.025 0.000 1.209 58 N CA -0.554 52.512 53.050 0.027 0.000 1.149 58 N CB -0.169 38.328 38.487 0.018 0.000 1.434 58 N HN 0.563 nan 8.380 nan 0.000 0.529 59 D N -1.501 118.916 120.400 0.028 0.000 2.626 59 D HA 0.240 4.880 4.640 0.001 0.000 0.278 59 D C 0.660 176.944 176.300 -0.026 0.000 1.211 59 D CA -0.556 53.439 54.000 -0.008 0.000 0.903 59 D CB 0.579 41.382 40.800 0.004 0.000 1.408 59 D HN -0.188 nan 8.370 nan 0.000 0.454 60 E N -0.031 120.095 120.200 -0.122 0.000 2.085 60 E HA -0.105 4.246 4.350 0.001 0.000 0.194 60 E C 1.766 178.380 176.600 0.023 0.000 0.994 60 E CA 1.216 57.550 56.400 -0.110 0.000 0.801 60 E CB -0.328 29.226 29.700 -0.242 0.000 0.743 60 E HN 0.558 nan 8.360 nan 0.000 0.453 61 F N 0.406 120.386 119.950 0.049 0.000 2.171 61 F HA -0.102 4.426 4.527 0.001 0.000 0.300 61 F C 2.503 178.323 175.800 0.033 0.000 1.090 61 F CA 0.500 58.525 58.000 0.041 0.000 1.293 61 F CB -0.293 38.750 39.000 0.071 0.000 1.013 61 F HN 0.134 nan 8.300 nan 0.000 0.486 62 G N 0.408 109.334 108.800 0.211 0.000 2.402 62 G HA2 -0.207 3.754 3.960 0.001 0.000 0.216 62 G HA3 -0.207 3.754 3.960 0.001 0.000 0.216 62 G C 1.574 176.535 174.900 0.100 0.000 1.162 62 G CA 0.469 45.646 45.100 0.128 0.000 0.777 62 G HN 0.251 nan 8.290 nan 0.000 0.539 63 K N 0.191 120.642 120.400 0.086 0.000 2.097 63 K HA -0.084 4.237 4.320 0.001 0.000 0.206 63 K C 2.233 178.889 176.600 0.093 0.000 1.049 63 K CA 1.127 57.457 56.287 0.072 0.000 0.933 63 K CB -0.290 32.240 32.500 0.050 0.000 0.717 63 K HN 0.364 nan 8.250 nan 0.000 0.442 64 N N 0.964 119.736 118.700 0.119 0.000 2.104 64 N HA -0.168 4.572 4.740 0.001 0.000 0.190 64 N C 1.826 177.406 175.510 0.118 0.000 1.024 64 N CA 0.962 54.085 53.050 0.121 0.000 0.853 64 N CB -0.001 38.573 38.487 0.144 0.000 1.008 64 N HN 0.090 nan 8.380 nan 0.000 0.424 65 I N 0.609 121.241 120.570 0.102 0.000 2.179 65 I HA -0.260 3.911 4.170 0.001 0.000 0.242 65 I C 1.991 178.193 176.117 0.141 0.000 1.088 65 I CA 0.970 62.332 61.300 0.103 0.000 1.357 65 I CB -0.186 37.862 38.000 0.080 0.000 1.051 65 I HN 0.228 nan 8.210 nan 0.000 0.409 66 I N 0.449 121.085 120.570 0.111 0.000 2.202 66 I HA -0.266 3.905 4.170 0.001 0.000 0.242 66 I C 2.459 178.637 176.117 0.103 0.000 1.091 66 I CA 1.479 62.837 61.300 0.097 0.000 1.368 66 I CB -0.384 37.657 38.000 0.068 0.000 1.058 66 I HN 0.233 nan 8.210 nan 0.000 0.410 67 E N 0.038 120.301 120.200 0.106 0.000 2.051 67 E HA -0.281 4.070 4.350 0.001 0.000 0.192 67 E C 2.126 178.797 176.600 0.118 0.000 0.991 67 E CA 1.546 58.003 56.400 0.095 0.000 0.799 67 E CB -0.270 29.485 29.700 0.092 0.000 0.748 67 E HN 0.486 nan 8.360 nan 0.000 0.449 68 Y N 1.518 121.835 120.300 0.028 0.000 2.165 68 Y HA -0.267 4.284 4.550 0.002 0.000 0.286 68 Y C 2.482 178.399 175.900 0.029 0.000 1.155 68 Y CA 1.763 59.878 58.100 0.025 0.000 1.164 68 Y CB -0.028 38.445 38.460 0.021 0.000 0.978 68 Y HN -0.082 nan 8.280 nan 0.000 0.513 69 S N 0.019 115.819 115.700 0.167 0.000 2.368 69 S HA -0.178 4.293 4.470 0.001 0.000 0.224 69 S C 2.017 176.618 174.600 0.002 0.000 1.029 69 S CA 1.238 59.490 58.200 0.087 0.000 0.988 69 S CB -0.336 62.943 63.200 0.131 0.000 0.838 69 S HN 0.425 nan 8.310 nan 0.000 0.462 70 R N 1.035 121.545 120.500 0.017 0.000 2.073 70 R HA -0.093 4.248 4.340 0.001 0.000 0.234 70 R C 2.475 178.751 176.300 -0.040 0.000 1.134 70 R CA 1.325 57.427 56.100 0.002 0.000 0.952 70 R CB -0.513 29.798 30.300 0.018 0.000 0.850 70 R HN 0.397 nan 8.270 nan 0.000 0.433 71 A N 0.531 123.303 122.820 -0.080 0.000 1.917 71 A HA -0.187 4.133 4.320 0.001 0.000 0.219 71 A C 1.827 179.320 177.584 -0.152 0.000 1.182 71 A CA 1.365 53.330 52.037 -0.120 0.000 0.633 71 A CB -0.263 18.629 19.000 -0.181 0.000 0.819 71 A HN 0.324 nan 8.150 nan 0.000 0.448 72 Q N -1.691 117.984 119.800 -0.207 0.000 2.403 72 Q HA 0.225 4.566 4.340 0.001 0.000 0.203 72 Q C 1.190 177.137 176.000 -0.088 0.000 0.932 72 Q CA 0.760 56.451 55.803 -0.188 0.000 0.945 72 Q CB 0.135 28.707 28.738 -0.277 0.000 1.045 72 Q HN 1.039 nan 8.270 nan 0.000 0.511 73 G N 0.988 109.756 108.800 -0.054 0.000 2.157 73 G HA2 -0.263 3.698 3.960 0.001 0.000 0.248 73 G HA3 -0.263 3.698 3.960 0.001 0.000 0.248 73 G C 0.228 175.131 174.900 0.005 0.000 0.979 73 G CA -0.099 44.991 45.100 -0.016 0.000 0.650 73 G HN 0.349 nan 8.290 nan 0.000 0.529 74 I N 1.517 122.093 120.570 0.010 0.000 2.588 74 I HA 0.154 4.324 4.170 0.001 0.000 0.283 74 I C 0.575 176.730 176.117 0.063 0.000 1.119 74 I CA -0.336 60.992 61.300 0.046 0.000 1.419 74 I CB 0.656 38.695 38.000 0.065 0.000 1.394 74 I HN 0.099 nan 8.210 nan 0.000 0.562 75 D N 5.032 125.483 120.400 0.086 0.000 2.343 75 D HA 0.007 4.648 4.640 0.001 0.000 0.255 75 D C 0.833 177.207 176.300 0.125 0.000 1.187 75 D CA -0.065 54.000 54.000 0.108 0.000 0.875 75 D CB 1.086 41.969 40.800 0.139 0.000 1.136 75 D HN 0.668 nan 8.370 nan 0.000 0.469 76 T N -0.467 114.149 114.554 0.102 0.000 3.092 76 T HA 0.003 4.354 4.350 0.001 0.000 0.258 76 T C 1.684 176.431 174.700 0.079 0.000 1.031 76 T CA 0.304 62.461 62.100 0.095 0.000 0.925 76 T CB -0.200 68.709 68.868 0.068 0.000 1.036 76 T HN 0.266 nan 8.240 nan 0.000 0.544 77 S N 1.605 117.362 115.700 0.096 0.000 2.420 77 S HA -0.211 4.260 4.470 0.001 0.000 0.237 77 S C 1.208 175.708 174.600 -0.167 0.000 1.023 77 S CA 1.099 59.297 58.200 -0.003 0.000 0.991 77 S CB -0.744 62.482 63.200 0.042 0.000 0.792 77 S HN 0.736 nan 8.310 nan 0.000 0.488 78 H N 0.227 119.278 119.070 -0.032 0.000 2.487 78 H HA 0.497 5.054 4.556 0.001 0.000 0.290 78 H C -0.399 174.930 175.328 0.000 0.000 1.081 78 H CA -0.510 55.509 56.048 -0.048 0.000 1.116 78 H CB -0.017 29.707 29.762 -0.063 0.000 1.560 78 H HN 0.399 nan 8.280 nan 0.000 0.548 79 I N 2.159 122.777 120.570 0.081 0.000 2.294 79 I HA 0.099 4.270 4.170 0.001 0.000 0.295 79 I C -0.199 175.928 176.117 0.017 0.000 1.098 79 I CA -0.462 60.873 61.300 0.059 0.000 1.277 79 I CB 0.300 38.340 38.000 0.068 0.000 1.434 79 I HN -0.053 nan 8.210 nan 0.000 0.498 80 K N 5.332 125.736 120.400 0.006 0.000 2.130 80 K HA 0.391 4.712 4.320 0.001 0.000 0.268 80 K C -0.507 176.089 176.600 -0.006 0.000 0.983 80 K CA -0.751 55.526 56.287 -0.016 0.000 0.893 80 K CB 2.723 35.206 32.500 -0.029 0.000 1.066 80 K HN 0.313 nan 8.250 nan 0.000 0.450 81 V N 2.419 122.328 119.914 -0.008 0.000 2.461 81 V HA 0.115 4.236 4.120 0.001 0.000 0.275 81 V C -0.633 175.457 176.094 -0.006 0.000 1.047 81 V CA -0.213 62.087 62.300 -0.000 0.000 0.955 81 V CB 0.923 32.748 31.823 0.003 0.000 0.988 81 V HN 0.611 nan 8.190 nan 0.000 0.471 82 D N 5.077 125.473 120.400 -0.007 0.000 2.441 82 D HA 0.283 4.924 4.640 0.001 0.000 0.231 82 D C 0.739 177.038 176.300 -0.003 0.000 1.073 82 D CA -0.161 53.832 54.000 -0.012 0.000 0.850 82 D CB 1.132 41.916 40.800 -0.026 0.000 1.062 82 D HN 0.639 nan 8.370 nan 0.000 0.524 83 N N 2.148 120.849 118.700 0.002 0.000 2.453 83 N HA -0.102 4.638 4.740 0.001 0.000 0.183 83 N C 0.703 176.224 175.510 0.018 0.000 1.041 83 N CA 0.533 53.590 53.050 0.012 0.000 0.900 83 N CB 0.508 39.000 38.487 0.008 0.000 0.961 83 N HN 0.508 nan 8.380 nan 0.000 0.443 84 E N -0.096 120.110 120.200 0.010 0.000 2.427 84 E HA 0.066 4.417 4.350 0.001 0.000 0.196 84 E C 0.494 177.112 176.600 0.030 0.000 1.028 84 E CA 0.234 56.644 56.400 0.016 0.000 0.864 84 E CB 0.379 30.082 29.700 0.004 0.000 0.813 84 E HN 0.034 nan 8.360 nan 0.000 0.514 85 S N -1.137 114.574 115.700 0.018 0.000 2.776 85 S HA 0.562 5.033 4.470 0.001 0.000 0.292 85 S C -1.386 173.237 174.600 0.038 0.000 1.187 85 S CA -0.924 57.289 58.200 0.022 0.000 0.834 85 S CB 0.524 63.655 63.200 -0.115 0.000 1.199 85 S HN 0.056 nan 8.310 nan 0.000 0.514 86 F N 0.251 120.233 119.950 0.054 0.000 2.497 86 F HA 0.765 5.293 4.527 0.002 0.000 0.331 86 F C 0.196 176.055 175.800 0.100 0.000 1.060 86 F CA -0.740 57.305 58.000 0.076 0.000 0.989 86 F CB 0.133 39.188 39.000 0.091 0.000 1.245 86 F HN 0.288 nan 8.300 nan 0.000 0.486 87 T N 1.543 116.264 114.554 0.277 0.000 2.794 87 T HA 0.462 4.813 4.350 0.001 0.000 0.296 87 T C 0.505 175.420 174.700 0.359 0.000 0.949 87 T CA -0.148 62.076 62.100 0.207 0.000 1.101 87 T CB 0.685 69.711 68.868 0.263 0.000 0.905 87 T HN 1.006 nan 8.240 nan 0.000 0.516 88 G N 2.558 111.469 108.800 0.185 0.000 2.527 88 G HA2 0.578 4.538 3.960 0.001 0.000 0.248 88 G HA3 0.578 4.538 3.960 0.001 0.000 0.248 88 G C -0.193 174.890 174.900 0.305 0.000 1.231 88 G CA -0.601 44.694 45.100 0.325 0.000 0.838 88 G HN 0.892 nan 8.290 nan 0.000 0.570 89 I N -1.253 119.541 120.570 0.373 0.000 3.191 89 I HA 0.882 5.053 4.170 0.001 0.000 0.313 89 I C -1.236 175.112 176.117 0.385 0.000 1.193 89 I CA -1.657 59.773 61.300 0.215 0.000 0.968 89 I CB 2.632 40.701 38.000 0.116 0.000 1.262 89 I HN 0.680 nan 8.210 nan 0.000 0.456 90 Y N 0.426 120.747 120.300 0.036 0.000 2.597 90 Y HA 0.770 5.321 4.550 0.001 0.000 0.340 90 Y C -2.185 173.644 175.900 -0.118 0.000 1.097 90 Y CA -1.331 56.817 58.100 0.079 0.000 1.037 90 Y CB 1.211 39.671 38.460 -0.000 0.000 1.305 90 Y HN 0.466 nan 8.280 nan 0.000 0.463 91 F N 2.160 122.219 119.950 0.182 0.000 2.492 91 F HA 0.663 5.192 4.527 0.002 0.000 0.327 91 F C -0.256 175.663 175.800 0.198 0.000 1.079 91 F CA -1.043 57.038 58.000 0.135 0.000 0.967 91 F CB 1.785 40.833 39.000 0.079 0.000 1.169 91 F HN 0.355 nan 8.300 nan 0.000 0.472 92 I N 2.186 122.975 120.570 0.365 0.000 2.339 92 I HA 0.265 4.436 4.170 0.001 0.000 0.290 92 I C -0.533 175.768 176.117 0.307 0.000 0.994 92 I CA -0.702 60.776 61.300 0.296 0.000 1.191 92 I CB 1.704 39.837 38.000 0.222 0.000 1.343 92 I HN 0.551 nan 8.210 nan 0.000 0.458 93 Q N 7.124 127.072 119.800 0.246 0.000 2.303 93 Q HA 0.394 4.735 4.340 0.001 0.000 0.257 93 Q C -0.929 175.178 176.000 0.177 0.000 0.941 93 Q CA -0.617 55.316 55.803 0.217 0.000 0.931 93 Q CB 1.013 29.872 28.738 0.201 0.000 1.215 93 Q HN 0.551 nan 8.270 nan 0.000 0.437 94 R N 2.312 122.905 120.500 0.156 0.000 2.460 94 R HA 0.439 4.780 4.340 0.001 0.000 0.303 94 R C 0.429 176.809 176.300 0.133 0.000 0.968 94 R CA 0.056 56.230 56.100 0.123 0.000 0.889 94 R CB 1.417 31.770 30.300 0.088 0.000 1.123 94 R HN 1.023 nan 8.270 nan 0.000 0.455 95 G N 1.498 110.367 108.800 0.114 0.000 2.153 95 G HA2 -0.334 3.627 3.960 0.001 0.000 0.252 95 G HA3 -0.334 3.627 3.960 0.001 0.000 0.252 95 G C -0.562 174.438 174.900 0.167 0.000 0.994 95 G CA 0.645 45.811 45.100 0.109 0.000 0.698 95 G HN 0.639 nan 8.290 nan 0.000 0.521 96 Y N -0.274 120.060 120.300 0.056 0.000 2.399 96 Y HA 0.537 5.088 4.550 0.001 0.000 0.327 96 Y C -2.331 173.606 175.900 0.061 0.000 1.111 96 Y CA -1.644 56.492 58.100 0.060 0.000 1.047 96 Y CB 2.193 40.699 38.460 0.078 0.000 1.259 96 Y HN -0.039 nan 8.280 nan 0.000 0.434 97 P HA 0.146 nan 4.420 nan 0.000 0.255 97 P C -0.527 176.571 177.300 -0.336 0.000 1.248 97 P CA 0.680 63.258 63.100 -0.869 0.000 0.807 97 P CB 0.485 31.758 31.700 -0.711 0.000 1.150 98 I N 1.671 122.154 120.570 -0.145 0.000 2.382 98 I HA 0.353 4.524 4.170 0.001 0.000 0.285 98 I C -2.600 173.509 176.117 -0.013 0.000 1.007 98 I CA -3.706 57.555 61.300 -0.065 0.000 1.142 98 I CB 1.045 39.026 38.000 -0.033 0.000 1.289 98 I HN -0.281 nan 8.210 nan 0.000 0.453 99 P HA 0.156 nan 4.420 nan 0.000 0.266 99 P C 0.300 177.614 177.300 0.024 0.000 1.193 99 P CA 0.024 63.136 63.100 0.020 0.000 0.770 99 P CB 0.363 32.072 31.700 0.016 0.000 0.836 100 M N -1.393 118.226 119.600 0.032 0.000 2.811 100 M HA -0.248 4.233 4.480 0.001 0.000 0.183 100 M C -0.058 176.263 176.300 0.035 0.000 0.618 100 M CA 1.676 56.995 55.300 0.032 0.000 0.633 100 M CB -1.560 31.058 32.600 0.030 0.000 2.305 100 M HN 0.325 nan 8.290 nan 0.000 0.472 101 K N -0.642 119.781 120.400 0.038 0.000 2.350 101 K HA 0.836 5.157 4.320 0.001 0.000 0.241 101 K C -0.360 176.275 176.600 0.059 0.000 0.994 101 K CA -0.638 55.675 56.287 0.042 0.000 0.839 101 K CB 2.367 34.886 32.500 0.032 0.000 1.244 101 K HN -0.002 nan 8.250 nan 0.000 0.443 102 S N 0.698 116.437 115.700 0.065 0.000 2.568 102 S HA 0.425 4.896 4.470 0.001 0.000 0.293 102 S C -1.143 173.508 174.600 0.084 0.000 1.089 102 S CA -0.780 57.472 58.200 0.086 0.000 0.945 102 S CB 2.032 65.285 63.200 0.090 0.000 1.077 102 S HN 0.399 nan 8.310 nan 0.000 0.485 103 E N 1.333 121.594 120.200 0.102 0.000 2.256 103 E HA 0.531 4.882 4.350 0.001 0.000 0.267 103 E C -1.231 175.418 176.600 0.081 0.000 0.892 103 E CA -0.662 55.788 56.400 0.084 0.000 0.775 103 E CB 1.705 31.463 29.700 0.096 0.000 1.207 103 E HN 0.381 nan 8.360 nan 0.000 0.420 104 L N 2.170 123.389 121.223 -0.006 0.000 2.329 104 L HA 0.550 4.891 4.340 0.001 0.000 0.279 104 L C -0.626 176.118 176.870 -0.209 0.000 1.014 104 L CA -1.100 53.667 54.840 -0.120 0.000 0.814 104 L CB 1.734 43.509 42.059 -0.474 0.000 1.257 104 L HN 0.263 nan 8.230 nan 0.000 0.424 105 V N 3.988 123.881 119.914 -0.034 0.000 2.378 105 V HA 0.432 4.553 4.120 0.001 0.000 0.288 105 V C -0.965 175.231 176.094 0.170 0.000 1.016 105 V CA -0.199 62.138 62.300 0.061 0.000 0.840 105 V CB 1.203 33.154 31.823 0.214 0.000 0.994 105 V HN 0.463 nan 8.190 nan 0.000 0.431 106 Y N 5.714 126.164 120.300 0.250 0.000 2.352 106 Y HA 0.537 5.088 4.550 0.001 0.000 0.326 106 Y C -0.437 175.566 175.900 0.171 0.000 1.166 106 Y CA -0.473 57.790 58.100 0.273 0.000 1.182 106 Y CB 1.539 40.064 38.460 0.108 0.000 1.216 106 Y HN 0.627 nan 8.280 nan 0.000 0.474 107 Y N 2.853 123.410 120.300 0.428 0.000 2.662 107 Y HA 0.330 4.881 4.550 0.001 0.000 0.358 107 Y C 0.524 176.677 175.900 0.421 0.000 1.041 107 Y CA -0.577 57.719 58.100 0.326 0.000 1.184 107 Y CB 0.640 39.258 38.460 0.265 0.000 1.114 107 Y HN 0.611 nan 8.280 nan 0.000 0.650 108 R N -0.239 120.522 120.500 0.436 0.000 2.526 108 R HA 0.203 4.544 4.340 0.001 0.000 0.346 108 R C -0.205 176.221 176.300 0.211 0.000 0.926 108 R CA -0.576 55.736 56.100 0.353 0.000 1.147 108 R CB 0.291 30.690 30.300 0.165 0.000 1.629 108 R HN 0.108 nan 8.270 nan 0.000 0.516 109 K N 1.747 122.288 120.400 0.235 0.000 2.436 109 K HA 0.079 4.400 4.320 0.001 0.000 0.282 109 K C 0.467 177.176 176.600 0.182 0.000 1.044 109 K CA 1.506 57.871 56.287 0.130 0.000 1.028 109 K CB 0.326 32.884 32.500 0.096 0.000 0.919 109 K HN 0.461 nan 8.250 nan 0.000 0.474 110 G N 2.874 111.693 108.800 0.032 0.000 2.166 110 G HA2 -0.335 3.626 3.960 0.001 0.000 0.260 110 G HA3 -0.335 3.626 3.960 0.001 0.000 0.260 110 G C 0.131 174.897 174.900 -0.222 0.000 0.986 110 G CA 0.680 45.773 45.100 -0.011 0.000 0.683 110 G HN 0.862 nan 8.290 nan 0.000 0.527 111 S N -0.572 114.839 115.700 -0.482 0.000 2.572 111 S HA 0.592 5.062 4.470 0.001 0.000 0.267 111 S C 1.955 176.254 174.600 -0.501 0.000 1.361 111 S CA 0.564 58.166 58.200 -0.997 0.000 1.009 111 S CB 1.318 64.120 63.200 -0.664 0.000 0.888 111 S HN 1.756 nan 8.310 nan 0.000 0.553 112 A N 2.114 124.666 122.820 -0.448 0.000 1.892 112 A HA 0.029 4.350 4.320 0.001 0.000 0.218 112 A C 2.302 179.796 177.584 -0.150 0.000 1.188 112 A CA 2.012 53.922 52.037 -0.211 0.000 0.631 112 A CB -1.954 16.965 19.000 -0.135 0.000 0.822 112 A HN 1.261 nan 8.150 nan 0.000 0.447 113 G N -0.323 108.390 108.800 -0.145 0.000 2.432 113 G HA2 -0.186 3.775 3.960 0.001 0.000 0.219 113 G HA3 -0.186 3.775 3.960 0.001 0.000 0.219 113 G C 1.848 176.685 174.900 -0.106 0.000 1.135 113 G CA 1.701 46.745 45.100 -0.094 0.000 0.767 113 G HN 0.971 nan 8.290 nan 0.000 0.550 114 S N 0.138 115.754 115.700 -0.141 0.000 2.507 114 S HA 0.025 4.496 4.470 0.001 0.000 0.235 114 S C 2.004 176.539 174.600 -0.108 0.000 0.988 114 S CA 0.513 58.633 58.200 -0.133 0.000 0.944 114 S CB -0.155 62.958 63.200 -0.145 0.000 0.762 114 S HN 0.444 nan 8.310 nan 0.000 0.526 115 R N 0.269 120.710 120.500 -0.099 0.000 2.310 115 R HA 0.338 4.679 4.340 0.001 0.000 0.202 115 R C 0.131 176.397 176.300 -0.056 0.000 0.933 115 R CA -0.317 55.739 56.100 -0.073 0.000 1.054 115 R CB -0.330 29.929 30.300 -0.069 0.000 0.985 115 R HN 0.374 nan 8.270 nan 0.000 0.489 116 L N 1.525 122.713 121.223 -0.058 0.000 2.593 116 L HA -0.064 4.277 4.340 0.001 0.000 0.287 116 L C 0.071 176.917 176.870 -0.040 0.000 1.243 116 L CA 0.839 55.654 54.840 -0.042 0.000 0.890 116 L CB 0.549 42.580 42.059 -0.046 0.000 1.134 116 L HN 0.155 nan 8.230 nan 0.000 0.502 117 S N 3.109 118.795 115.700 -0.024 0.000 2.596 117 S HA 0.644 5.115 4.470 0.001 0.000 0.270 117 S C -2.336 172.260 174.600 -0.007 0.000 1.155 117 S CA -0.832 57.355 58.200 -0.021 0.000 0.827 117 S CB 1.566 64.755 63.200 -0.019 0.000 1.130 117 S HN 0.419 nan 8.310 nan 0.000 0.467 118 P HA -0.160 nan 4.420 nan 0.000 0.218 118 P C 1.340 178.650 177.300 0.018 0.000 1.146 118 P CA 1.723 64.829 63.100 0.009 0.000 0.813 118 P CB -0.137 31.569 31.700 0.010 0.000 0.778 119 E N -0.404 119.803 120.200 0.013 0.000 2.268 119 E HA -0.187 4.163 4.350 0.001 0.000 0.195 119 E C 0.754 177.368 176.600 0.024 0.000 0.995 119 E CA 0.994 57.404 56.400 0.016 0.000 0.836 119 E CB -0.791 28.914 29.700 0.008 0.000 0.763 119 E HN 0.229 nan 8.360 nan 0.000 0.491 120 D N 0.849 121.265 120.400 0.026 0.000 2.363 120 D HA 0.009 4.650 4.640 0.001 0.000 0.220 120 D C 0.273 176.620 176.300 0.078 0.000 0.994 120 D CA 0.464 54.491 54.000 0.045 0.000 0.890 120 D CB 0.231 41.054 40.800 0.037 0.000 0.906 120 D HN 0.245 nan 8.370 nan 0.000 0.530 121 I N 1.958 122.568 120.570 0.067 0.000 2.337 121 I HA 0.088 4.258 4.170 0.001 0.000 0.285 121 I C 0.382 176.554 176.117 0.091 0.000 1.041 121 I CA -0.717 60.633 61.300 0.085 0.000 1.199 121 I CB 0.146 38.182 38.000 0.061 0.000 1.370 121 I HN -0.164 nan 8.210 nan 0.000 0.470 122 N N 5.915 124.691 118.700 0.125 0.000 2.458 122 N HA 0.091 4.832 4.740 0.001 0.000 0.270 122 N C 0.921 176.509 175.510 0.131 0.000 1.102 122 N CA -0.065 53.059 53.050 0.123 0.000 0.967 122 N CB 1.523 40.093 38.487 0.139 0.000 1.078 122 N HN 0.469 nan 8.380 nan 0.000 0.471 123 E N 2.917 123.172 120.200 0.092 0.000 2.058 123 E HA -0.222 4.128 4.350 0.001 0.000 0.194 123 E C 0.791 177.438 176.600 0.077 0.000 0.997 123 E CA 1.297 57.741 56.400 0.074 0.000 0.801 123 E CB 0.059 29.794 29.700 0.057 0.000 0.746 123 E HN 0.621 nan 8.360 nan 0.000 0.450 124 N N 0.354 119.110 118.700 0.093 0.000 2.188 124 N HA -0.153 4.588 4.740 0.001 0.000 0.184 124 N C 1.601 177.179 175.510 0.112 0.000 1.018 124 N CA 0.820 53.923 53.050 0.088 0.000 0.858 124 N CB -0.484 38.055 38.487 0.087 0.000 0.989 124 N HN 0.280 nan 8.380 nan 0.000 0.426 125 Y N 1.480 121.787 120.300 0.011 0.000 2.128 125 Y HA -0.215 4.336 4.550 0.001 0.000 0.284 125 Y C 2.196 178.072 175.900 -0.041 0.000 1.154 125 Y CA 1.289 59.377 58.100 -0.020 0.000 1.149 125 Y CB -0.073 38.362 38.460 -0.042 0.000 0.976 125 Y HN -0.190 nan 8.280 nan 0.000 0.505 126 V N 0.820 120.713 119.914 -0.036 0.000 2.358 126 V HA -0.278 3.843 4.120 0.001 0.000 0.246 126 V C 2.234 178.264 176.094 -0.106 0.000 1.047 126 V CA 2.080 64.314 62.300 -0.110 0.000 1.035 126 V CB -0.591 31.230 31.823 -0.003 0.000 0.658 126 V HN 0.371 nan 8.190 nan 0.000 0.452 127 R N 0.566 121.037 120.500 -0.049 0.000 2.127 127 R HA -0.142 4.199 4.340 0.001 0.000 0.238 127 R C 1.482 177.743 176.300 -0.065 0.000 1.134 127 R CA 1.414 57.489 56.100 -0.040 0.000 0.975 127 R CB -0.450 29.846 30.300 -0.007 0.000 0.865 127 R HN 0.407 nan 8.270 nan 0.000 0.447 128 N N 1.315 119.958 118.700 -0.094 0.000 2.484 128 N HA -0.029 4.711 4.740 0.001 0.000 0.245 128 N C -1.212 174.200 175.510 -0.164 0.000 1.184 128 N CA -0.161 52.828 53.050 -0.103 0.000 0.884 128 N CB 0.199 38.642 38.487 -0.073 0.000 1.182 128 N HN 0.168 nan 8.380 nan 0.000 0.493 129 S N -1.874 113.732 115.700 -0.156 0.000 2.627 129 S HA 0.505 4.976 4.470 0.001 0.000 0.283 129 S C 0.777 175.325 174.600 -0.087 0.000 1.127 129 S CA -0.888 57.223 58.200 -0.148 0.000 0.863 129 S CB 2.072 65.153 63.200 -0.199 0.000 1.121 129 S HN 0.171 nan 8.310 nan 0.000 0.479 130 R N -0.428 120.036 120.500 -0.060 0.000 2.127 130 R HA 0.432 4.773 4.340 0.001 0.000 0.217 130 R C 0.091 176.375 176.300 -0.027 0.000 1.074 130 R CA 0.610 56.688 56.100 -0.037 0.000 0.991 130 R CB -0.069 30.216 30.300 -0.025 0.000 0.895 130 R HN 0.656 nan 8.270 nan 0.000 0.450 131 L N -0.327 120.885 121.223 -0.019 0.000 2.506 131 L HA 0.437 4.777 4.340 0.001 0.000 0.257 131 L C -1.685 175.186 176.870 0.001 0.000 0.964 131 L CA -0.936 53.898 54.840 -0.010 0.000 0.836 131 L CB 2.335 44.421 42.059 0.046 0.000 1.384 131 L HN -0.309 nan 8.230 nan 0.000 0.410 132 V N 2.380 122.272 119.914 -0.037 0.000 2.555 132 V HA 0.501 4.622 4.120 0.001 0.000 0.302 132 V C -1.074 175.064 176.094 0.072 0.000 1.038 132 V CA -0.486 61.827 62.300 0.021 0.000 0.887 132 V CB 1.594 33.429 31.823 0.019 0.000 0.991 132 V HN 0.843 nan 8.190 nan 0.000 0.434 133 H N 2.456 121.539 119.070 0.023 0.000 2.572 133 H HA 0.824 5.381 4.556 0.001 0.000 0.359 133 H C -0.458 174.850 175.328 -0.034 0.000 1.134 133 H CA 0.142 56.147 56.048 -0.072 0.000 1.187 133 H CB 2.094 31.575 29.762 -0.467 0.000 1.597 133 H HN 0.713 nan 8.280 nan 0.000 0.524 134 S N 1.749 117.016 115.700 -0.722 0.000 2.790 134 S HA 0.682 5.153 4.470 0.001 0.000 0.292 134 S C -1.216 172.960 174.600 -0.707 0.000 1.197 134 S CA -0.024 57.781 58.200 -0.659 0.000 0.851 134 S CB 0.923 63.900 63.200 -0.372 0.000 1.217 134 S HN 1.045 nan 8.310 nan 0.000 0.526 135 T N -2.017 112.322 114.554 -0.358 0.000 2.841 135 T HA 0.588 4.939 4.350 0.001 0.000 0.296 135 T C 1.097 175.743 174.700 -0.091 0.000 1.166 135 T CA 0.011 61.997 62.100 -0.190 0.000 1.007 135 T CB 0.805 69.621 68.868 -0.087 0.000 1.253 135 T HN 0.877 nan 8.240 nan 0.000 0.511 136 G N -0.056 108.750 108.800 0.010 0.000 2.498 136 G HA2 0.021 3.981 3.960 0.001 0.000 0.219 136 G HA3 0.021 3.981 3.960 0.001 0.000 0.219 136 G C 1.218 176.178 174.900 0.100 0.000 1.119 136 G CA 0.536 45.720 45.100 0.139 0.000 0.766 136 G HN 0.752 nan 8.290 nan 0.000 0.552 137 I N 0.670 121.235 120.570 -0.008 0.000 2.286 137 I HA -0.126 4.045 4.170 0.001 0.000 0.245 137 I C 2.918 178.920 176.117 -0.192 0.000 1.104 137 I CA 1.283 62.515 61.300 -0.113 0.000 1.397 137 I CB -0.321 37.621 38.000 -0.096 0.000 1.072 137 I HN 0.048 nan 8.210 nan 0.000 0.417 138 T N 1.389 115.852 114.554 -0.152 0.000 2.788 138 T HA -0.109 4.242 4.350 0.001 0.000 0.268 138 T C 1.894 176.479 174.700 -0.192 0.000 1.044 138 T CA 1.173 63.170 62.100 -0.170 0.000 1.139 138 T CB -0.284 68.489 68.868 -0.158 0.000 0.867 138 T HN 0.247 nan 8.240 nan 0.000 0.454 139 L N 0.530 121.663 121.223 -0.151 0.000 2.201 139 L HA -0.008 4.333 4.340 0.001 0.000 0.212 139 L C 2.825 179.510 176.870 -0.308 0.000 1.105 139 L CA 0.926 55.704 54.840 -0.104 0.000 0.775 139 L CB -0.518 41.600 42.059 0.098 0.000 0.913 139 L HN 0.244 nan 8.230 nan 0.000 0.440 140 A N 0.450 122.896 122.820 -0.624 0.000 2.030 140 A HA 0.006 4.327 4.320 0.001 0.000 0.215 140 A C 2.161 179.346 177.584 -0.665 0.000 1.164 140 A CA 0.503 51.820 52.037 -1.200 0.000 0.697 140 A CB -0.355 17.649 19.000 -1.660 0.000 0.827 140 A HN 0.478 nan 8.150 nan 0.000 0.457 141 I N -2.338 117.972 120.570 -0.433 0.000 2.546 141 I HA 0.050 4.220 4.170 0.001 0.000 0.255 141 I C 0.729 176.699 176.117 -0.244 0.000 1.163 141 I CA 1.041 62.147 61.300 -0.324 0.000 1.457 141 I CB -0.319 37.530 38.000 -0.252 0.000 1.092 141 I HN 0.340 nan 8.210 nan 0.000 0.434 142 S N -0.883 114.688 115.700 -0.215 0.000 2.611 142 S HA 0.178 4.648 4.470 0.001 0.000 0.270 142 S C -0.119 174.409 174.600 -0.120 0.000 1.131 142 S CA -0.361 57.750 58.200 -0.149 0.000 0.826 142 S CB 1.665 64.795 63.200 -0.116 0.000 1.095 142 S HN 0.167 nan 8.310 nan 0.000 0.461 143 D N 1.162 121.514 120.400 -0.080 0.000 2.117 143 D HA -0.124 4.516 4.640 0.001 0.000 0.197 143 D C 1.860 178.131 176.300 -0.050 0.000 0.987 143 D CA 2.151 56.121 54.000 -0.051 0.000 0.829 143 D CB -0.111 40.672 40.800 -0.029 0.000 0.961 143 D HN 0.600 nan 8.370 nan 0.000 0.460 144 N N 0.560 119.229 118.700 -0.052 0.000 2.244 144 N HA -0.152 4.589 4.740 0.001 0.000 0.183 144 N C 1.837 177.313 175.510 -0.057 0.000 1.016 144 N CA 1.234 54.257 53.050 -0.045 0.000 0.866 144 N CB -0.383 38.081 38.487 -0.039 0.000 0.980 144 N HN 0.209 nan 8.380 nan 0.000 0.430 145 A N 1.841 124.614 122.820 -0.079 0.000 1.898 145 A HA -0.139 4.182 4.320 0.001 0.000 0.216 145 A C 2.272 179.794 177.584 -0.105 0.000 1.181 145 A CA 1.402 53.383 52.037 -0.094 0.000 0.620 145 A CB -0.619 18.311 19.000 -0.118 0.000 0.819 145 A HN 0.371 nan 8.150 nan 0.000 0.442 146 K N -0.313 120.026 120.400 -0.102 0.000 2.044 146 K HA -0.217 4.104 4.320 0.001 0.000 0.210 146 K C 1.785 178.340 176.600 -0.075 0.000 1.049 146 K CA 1.762 57.995 56.287 -0.089 0.000 0.927 146 K CB -0.150 32.320 32.500 -0.049 0.000 0.713 146 K HN 0.426 nan 8.250 nan 0.000 0.443 147 E N 0.205 120.376 120.200 -0.048 0.000 2.106 147 E HA -0.151 4.200 4.350 0.001 0.000 0.192 147 E C 1.990 178.570 176.600 -0.033 0.000 0.984 147 E CA 1.004 57.388 56.400 -0.026 0.000 0.806 147 E CB -0.234 29.459 29.700 -0.012 0.000 0.750 147 E HN 0.451 nan 8.360 nan 0.000 0.458 148 A N 1.291 124.082 122.820 -0.048 0.000 1.892 148 A HA -0.178 4.143 4.320 0.001 0.000 0.218 148 A C 2.638 180.174 177.584 -0.079 0.000 1.188 148 A CA 1.753 53.764 52.037 -0.044 0.000 0.631 148 A CB -0.787 18.186 19.000 -0.045 0.000 0.822 148 A HN 0.142 nan 8.150 nan 0.000 0.447 149 V N 0.127 119.949 119.914 -0.154 0.000 2.295 149 V HA -0.267 3.854 4.120 0.001 0.000 0.246 149 V C 2.433 178.330 176.094 -0.329 0.000 1.049 149 V CA 2.033 64.146 62.300 -0.311 0.000 1.024 149 V CB -0.728 30.826 31.823 -0.448 0.000 0.648 149 V HN 0.576 nan 8.190 nan 0.000 0.447 150 I N -0.073 120.392 120.570 -0.174 0.000 2.208 150 I HA -0.294 3.877 4.170 0.001 0.000 0.245 150 I C 2.593 178.759 176.117 0.082 0.000 1.097 150 I CA 1.950 63.255 61.300 0.009 0.000 1.363 150 I CB -0.435 37.621 38.000 0.094 0.000 1.051 150 I HN 0.289 nan 8.210 nan 0.000 0.413 151 K N 1.338 121.764 120.400 0.043 0.000 2.026 151 K HA -0.192 4.129 4.320 0.001 0.000 0.208 151 K C 2.244 178.883 176.600 0.066 0.000 1.048 151 K CA 1.532 57.859 56.287 0.068 0.000 0.929 151 K CB -0.141 32.386 32.500 0.045 0.000 0.713 151 K HN 0.282 nan 8.250 nan 0.000 0.439 152 A N 0.718 123.564 122.820 0.043 0.000 1.908 152 A HA -0.153 4.168 4.320 0.001 0.000 0.218 152 A C 1.921 179.581 177.584 0.127 0.000 1.181 152 A CA 1.313 53.396 52.037 0.077 0.000 0.627 152 A CB -0.769 18.276 19.000 0.074 0.000 0.818 152 A HN 0.364 nan 8.150 nan 0.000 0.445 153 F N 0.053 119.853 119.950 -0.251 0.000 2.216 153 F HA -0.082 4.446 4.527 0.002 0.000 0.300 153 F C 2.322 177.841 175.800 -0.469 0.000 1.085 153 F CA 1.358 59.049 58.000 -0.516 0.000 1.326 153 F CB -0.776 37.619 39.000 -1.008 0.000 1.027 153 F HN 0.356 nan 8.300 nan 0.000 0.497 154 E N -0.244 119.957 120.200 0.002 0.000 2.204 154 E HA -0.143 4.208 4.350 0.001 0.000 0.194 154 E C 2.135 178.795 176.600 0.099 0.000 0.989 154 E CA 0.715 57.239 56.400 0.205 0.000 0.824 154 E CB -0.136 29.720 29.700 0.261 0.000 0.756 154 E HN 0.346 nan 8.360 nan 0.000 0.477 155 L N -0.046 121.207 121.223 0.049 0.000 2.416 155 L HA 0.191 4.532 4.340 0.001 0.000 0.216 155 L C 0.941 177.806 176.870 -0.007 0.000 1.098 155 L CA -0.389 54.469 54.840 0.030 0.000 0.840 155 L CB 0.109 42.189 42.059 0.035 0.000 0.981 155 L HN -0.012 nan 8.230 nan 0.000 0.462 156 A N 0.116 122.909 122.820 -0.046 0.000 2.407 156 A HA 0.112 4.433 4.320 0.001 0.000 0.248 156 A C 1.140 178.680 177.584 -0.074 0.000 1.082 156 A CA -0.148 51.839 52.037 -0.084 0.000 0.785 156 A CB 0.396 19.298 19.000 -0.165 0.000 1.020 156 A HN 0.188 nan 8.150 nan 0.000 0.489 157 K N 0.390 120.752 120.400 -0.063 0.000 2.097 157 K HA -0.034 4.287 4.320 0.001 0.000 0.205 157 K C 0.608 177.175 176.600 -0.056 0.000 1.050 157 K CA 1.572 57.832 56.287 -0.046 0.000 0.938 157 K CB -0.156 32.322 32.500 -0.036 0.000 0.718 157 K HN 0.861 nan 8.250 nan 0.000 0.442 158 S N -0.313 115.336 115.700 -0.086 0.000 2.596 158 S HA 0.593 5.063 4.470 0.001 0.000 0.270 158 S C -1.250 173.230 174.600 -0.199 0.000 1.155 158 S CA -1.235 56.904 58.200 -0.101 0.000 0.827 158 S CB 2.345 65.528 63.200 -0.027 0.000 1.130 158 S HN 0.079 nan 8.310 nan 0.000 0.467 159 R N 0.345 120.685 120.500 -0.267 0.000 2.686 159 R HA 0.809 5.150 4.340 0.001 0.000 0.283 159 R C -1.173 174.980 176.300 -0.245 0.000 0.978 159 R CA -0.635 55.166 56.100 -0.499 0.000 0.897 159 R CB 2.198 31.871 30.300 -1.045 0.000 1.192 159 R HN 0.733 nan 8.270 nan 0.000 0.457 160 S N 1.898 117.514 115.700 -0.141 0.000 2.542 160 S HA 0.743 5.214 4.470 0.001 0.000 0.293 160 S C -1.796 172.869 174.600 0.109 0.000 1.089 160 S CA -0.651 57.591 58.200 0.070 0.000 0.961 160 S CB 1.226 64.589 63.200 0.272 0.000 1.062 160 S HN 0.359 nan 8.310 nan 0.000 0.483 161 L N 3.467 124.756 121.223 0.110 0.000 2.464 161 L HA 0.622 4.963 4.340 0.001 0.000 0.266 161 L C -1.534 175.364 176.870 0.046 0.000 0.965 161 L CA -0.299 54.571 54.840 0.050 0.000 0.833 161 L CB 2.101 44.254 42.059 0.157 0.000 1.296 161 L HN 0.752 nan 8.230 nan 0.000 0.405 162 D N 1.633 122.040 120.400 0.012 0.000 2.256 162 D HA 0.269 4.910 4.640 0.001 0.000 0.240 162 D C 0.956 177.269 176.300 0.022 0.000 1.062 162 D CA 0.295 54.333 54.000 0.064 0.000 0.832 162 D CB 1.952 42.839 40.800 0.145 0.000 1.135 162 D HN 0.753 nan 8.370 nan 0.000 0.484 163 T N 1.415 115.982 114.554 0.022 0.000 2.821 163 T HA -0.153 4.197 4.350 0.001 0.000 0.267 163 T C 1.086 175.824 174.700 0.063 0.000 1.046 163 T CA 0.200 62.322 62.100 0.036 0.000 1.139 163 T CB -0.293 68.594 68.868 0.032 0.000 0.871 163 T HN 0.513 nan 8.240 nan 0.000 0.454 164 N N 1.585 120.319 118.700 0.057 0.000 2.691 164 N HA -0.136 4.604 4.740 0.001 0.000 0.277 164 N C -0.977 174.606 175.510 0.122 0.000 1.029 164 N CA 0.209 53.303 53.050 0.074 0.000 0.798 164 N CB -1.713 36.814 38.487 0.067 0.000 0.922 164 N HN 0.690 nan 8.380 nan 0.000 0.562 165 I N 1.957 122.595 120.570 0.113 0.000 2.379 165 I HA 0.089 4.260 4.170 0.001 0.000 0.290 165 I C 1.027 177.256 176.117 0.188 0.000 1.063 165 I CA -0.039 61.365 61.300 0.174 0.000 1.351 165 I CB 0.618 38.635 38.000 0.029 0.000 1.410 165 I HN -0.051 nan 8.210 nan 0.000 0.505 166 R N 7.676 128.348 120.500 0.287 0.000 2.287 166 R HA 0.259 4.600 4.340 0.001 0.000 0.316 166 R C -1.883 174.590 176.300 0.288 0.000 1.050 166 R CA -1.557 54.669 56.100 0.209 0.000 0.983 166 R CB 1.163 31.541 30.300 0.130 0.000 1.140 166 R HN 0.341 nan 8.270 nan 0.000 0.528 167 P HA -0.182 nan 4.420 nan 0.000 0.218 167 P C 0.580 178.004 177.300 0.206 0.000 1.146 167 P CA 1.272 64.507 63.100 0.225 0.000 0.813 167 P CB 0.316 32.090 31.700 0.123 0.000 0.778 168 K N -0.872 119.621 120.400 0.156 0.000 2.283 168 K HA -0.001 4.320 4.320 0.001 0.000 0.202 168 K C 1.611 178.230 176.600 0.031 0.000 1.048 168 K CA 0.790 57.145 56.287 0.112 0.000 0.948 168 K CB -0.348 32.247 32.500 0.158 0.000 0.742 168 K HN 0.208 nan 8.250 nan 0.000 0.458 169 L N -0.950 120.250 121.223 -0.037 0.000 2.558 169 L HA 0.065 4.406 4.340 0.001 0.000 0.225 169 L C 0.060 176.716 176.870 -0.356 0.000 1.128 169 L CA -0.131 54.544 54.840 -0.274 0.000 0.868 169 L CB 0.020 41.809 42.059 -0.452 0.000 1.006 169 L HN 0.131 nan 8.230 nan 0.000 0.454 170 W N -0.967 120.308 121.300 -0.041 0.000 2.639 170 W HA 0.249 4.910 4.660 0.001 0.000 0.347 170 W C 1.659 178.166 176.519 -0.021 0.000 1.067 170 W CA -0.467 56.859 57.345 -0.032 0.000 1.218 170 W CB 1.364 30.810 29.460 -0.024 0.000 1.393 170 W HN -0.170 nan 8.180 nan 0.000 0.557 171 S N 0.054 115.898 115.700 0.240 0.000 2.402 171 S HA -0.024 4.447 4.470 0.001 0.000 0.229 171 S C 0.620 175.295 174.600 0.125 0.000 1.021 171 S CA 0.981 59.262 58.200 0.136 0.000 0.974 171 S CB -0.446 62.813 63.200 0.100 0.000 0.800 171 S HN 0.486 nan 8.310 nan 0.000 0.484 172 S N -0.861 114.927 115.700 0.147 0.000 2.588 172 S HA 0.611 5.082 4.470 0.001 0.000 0.269 172 S C 0.050 174.653 174.600 0.005 0.000 1.157 172 S CA -0.892 57.349 58.200 0.069 0.000 0.824 172 S CB 0.782 64.000 63.200 0.031 0.000 1.126 172 S HN -0.015 nan 8.310 nan 0.000 0.464 173 L N 1.209 122.403 121.223 -0.048 0.000 2.141 173 L HA 0.116 4.457 4.340 0.001 0.000 0.209 173 L C 2.655 179.412 176.870 -0.188 0.000 1.094 173 L CA 2.020 56.770 54.840 -0.150 0.000 0.763 173 L CB -1.500 40.503 42.059 -0.093 0.000 0.908 173 L HN 1.007 nan 8.230 nan 0.000 0.437 174 E N 0.314 120.448 120.200 -0.111 0.000 2.077 174 E HA -0.263 4.088 4.350 0.001 0.000 0.193 174 E C 2.201 178.716 176.600 -0.141 0.000 0.989 174 E CA 1.428 57.765 56.400 -0.105 0.000 0.800 174 E CB -0.042 29.625 29.700 -0.055 0.000 0.746 174 E HN 0.171 nan 8.360 nan 0.000 0.452 175 K N 0.315 120.646 120.400 -0.115 0.000 2.063 175 K HA -0.041 4.280 4.320 0.001 0.000 0.208 175 K C 1.900 178.268 176.600 -0.386 0.000 1.048 175 K CA 1.638 57.867 56.287 -0.096 0.000 0.928 175 K CB -0.824 31.736 32.500 0.100 0.000 0.713 175 K HN 0.185 nan 8.250 nan 0.000 0.442 176 A N 1.126 123.448 122.820 -0.831 0.000 1.865 176 A HA -0.253 4.068 4.320 0.001 0.000 0.217 176 A C 2.172 179.309 177.584 -0.745 0.000 1.191 176 A CA 2.200 53.266 52.037 -1.618 0.000 0.623 176 A CB -0.739 17.296 19.000 -1.607 0.000 0.826 176 A HN 0.466 nan 8.150 nan 0.000 0.444 177 K N -0.271 119.866 120.400 -0.438 0.000 2.032 177 K HA -0.228 4.093 4.320 0.001 0.000 0.209 177 K C 1.935 178.434 176.600 -0.169 0.000 1.048 177 K CA 1.938 58.084 56.287 -0.235 0.000 0.927 177 K CB -0.235 32.169 32.500 -0.160 0.000 0.712 177 K HN 0.627 nan 8.250 nan 0.000 0.441 178 E N -0.487 119.619 120.200 -0.157 0.000 2.072 178 E HA -0.112 4.238 4.350 0.001 0.000 0.191 178 E C 1.967 178.530 176.600 -0.060 0.000 0.985 178 E CA 1.639 57.989 56.400 -0.084 0.000 0.801 178 E CB 0.046 29.710 29.700 -0.059 0.000 0.750 178 E HN 0.380 nan 8.360 nan 0.000 0.452 179 T N 1.146 115.651 114.554 -0.081 0.000 2.708 179 T HA -0.125 4.226 4.350 0.001 0.000 0.266 179 T C 1.967 176.675 174.700 0.012 0.000 1.037 179 T CA 0.993 63.096 62.100 0.005 0.000 1.146 179 T CB -0.148 68.796 68.868 0.126 0.000 0.865 179 T HN 0.087 nan 8.240 nan 0.000 0.435 180 I N 0.495 121.041 120.570 -0.040 0.000 2.286 180 I HA -0.055 4.115 4.170 0.001 0.000 0.245 180 I C 2.335 178.474 176.117 0.037 0.000 1.104 180 I CA 0.879 62.186 61.300 0.012 0.000 1.397 180 I CB -0.336 37.657 38.000 -0.012 0.000 1.072 180 I HN 0.161 nan 8.210 nan 0.000 0.417 181 L N -0.046 121.182 121.223 0.008 0.000 2.079 181 L HA -0.266 4.075 4.340 0.001 0.000 0.210 181 L C 2.754 179.641 176.870 0.028 0.000 1.081 181 L CA 1.670 56.525 54.840 0.025 0.000 0.752 181 L CB -0.545 41.510 42.059 -0.007 0.000 0.896 181 L HN 0.313 nan 8.230 nan 0.000 0.433 182 S N -0.020 115.689 115.700 0.016 0.000 2.382 182 S HA -0.155 4.315 4.470 0.001 0.000 0.228 182 S C 1.952 176.573 174.600 0.034 0.000 1.027 182 S CA 0.916 59.123 58.200 0.011 0.000 0.991 182 S CB -0.053 63.152 63.200 0.007 0.000 0.823 182 S HN 0.269 nan 8.310 nan 0.000 0.469 183 I N 1.278 121.901 120.570 0.088 0.000 2.252 183 I HA -0.135 4.036 4.170 0.001 0.000 0.245 183 I C 2.235 178.494 176.117 0.238 0.000 1.102 183 I CA 1.099 62.518 61.300 0.199 0.000 1.385 183 I CB -0.761 37.362 38.000 0.205 0.000 1.064 183 I HN 0.365 nan 8.210 nan 0.000 0.414 184 L N 0.517 121.841 121.223 0.168 0.000 2.083 184 L HA -0.225 4.116 4.340 0.001 0.000 0.209 184 L C 2.485 179.415 176.870 0.102 0.000 1.083 184 L CA 1.506 56.440 54.840 0.157 0.000 0.752 184 L CB -0.509 41.640 42.059 0.150 0.000 0.899 184 L HN 0.218 nan 8.230 nan 0.000 0.433 185 K N -0.113 120.315 120.400 0.048 0.000 2.155 185 K HA -0.166 4.155 4.320 0.001 0.000 0.203 185 K C 2.113 178.683 176.600 -0.050 0.000 1.052 185 K CA 0.846 57.134 56.287 0.001 0.000 0.948 185 K CB -0.000 32.490 32.500 -0.015 0.000 0.728 185 K HN 0.168 nan 8.250 nan 0.000 0.448 186 K N 0.013 120.339 120.400 -0.123 0.000 2.167 186 K HA -0.021 4.300 4.320 0.001 0.000 0.203 186 K C -0.266 176.085 176.600 -0.414 0.000 1.052 186 K CA 0.815 56.885 56.287 -0.361 0.000 0.956 186 K CB 0.325 32.444 32.500 -0.636 0.000 0.735 186 K HN 0.016 nan 8.250 nan 0.000 0.451 187 Y N 0.979 121.323 120.300 0.074 0.000 2.485 187 Y HA 0.201 4.752 4.550 0.001 0.000 0.345 187 Y C -0.487 175.432 175.900 0.031 0.000 0.998 187 Y CA -1.644 56.492 58.100 0.060 0.000 1.059 187 Y CB 1.489 40.015 38.460 0.110 0.000 1.234 187 Y HN -0.058 nan 8.280 nan 0.000 0.461 188 D N 2.590 123.097 120.400 0.178 0.000 2.414 188 D HA 0.212 4.853 4.640 0.001 0.000 0.242 188 D C -0.544 175.792 176.300 0.059 0.000 1.129 188 D CA 0.470 54.528 54.000 0.096 0.000 0.885 188 D CB 0.890 41.728 40.800 0.063 0.000 1.198 188 D HN 0.212 nan 8.370 nan 0.000 0.437 189 I N 2.029 122.624 120.570 0.042 0.000 2.410 189 I HA 0.070 4.241 4.170 0.001 0.000 0.286 189 I C 1.259 177.382 176.117 0.010 0.000 1.009 189 I CA -0.457 60.839 61.300 -0.006 0.000 1.111 189 I CB 1.647 39.663 38.000 0.027 0.000 1.262 189 I HN 0.401 nan 8.210 nan 0.000 0.443 190 E N 4.971 125.168 120.200 -0.004 0.000 2.107 190 E HA -0.005 4.345 4.350 0.001 0.000 0.191 190 E C -0.190 176.422 176.600 0.020 0.000 0.982 190 E CA 1.216 57.642 56.400 0.042 0.000 0.809 190 E CB 0.496 30.241 29.700 0.075 0.000 0.756 190 E HN 0.411 nan 8.360 nan 0.000 0.459 191 V N 1.497 121.428 119.914 0.027 0.000 2.524 191 V HA 0.295 4.416 4.120 0.001 0.000 0.297 191 V C -1.151 174.957 176.094 0.023 0.000 1.035 191 V CA -0.873 61.442 62.300 0.026 0.000 0.867 191 V CB 1.569 33.460 31.823 0.113 0.000 1.004 191 V HN 0.137 nan 8.190 nan 0.000 0.426 192 L N 6.741 127.946 121.223 -0.030 0.000 2.282 192 L HA 0.730 5.071 4.340 0.001 0.000 0.288 192 L C -0.708 176.106 176.870 -0.093 0.000 1.033 192 L CA 0.206 55.002 54.840 -0.073 0.000 0.807 192 L CB 1.263 43.205 42.059 -0.196 0.000 1.209 192 L HN 0.549 nan 8.230 nan 0.000 0.423 193 I N 4.892 125.434 120.570 -0.048 0.000 2.404 193 I HA 0.692 4.863 4.170 0.001 0.000 0.293 193 I C 0.316 176.406 176.117 -0.045 0.000 0.992 193 I CA 0.086 61.355 61.300 -0.053 0.000 1.149 193 I CB 1.851 39.855 38.000 0.006 0.000 1.315 193 I HN 0.701 nan 8.210 nan 0.000 0.446 194 T N 3.051 117.577 114.554 -0.045 0.000 2.648 194 T HA 0.654 5.005 4.350 0.001 0.000 0.304 194 T C -2.216 172.400 174.700 -0.140 0.000 1.312 194 T CA -0.442 61.635 62.100 -0.039 0.000 1.023 194 T CB 1.335 70.202 68.868 -0.002 0.000 1.612 194 T HN 0.775 nan 8.240 nan 0.000 0.487 195 D N -0.956 119.322 120.400 -0.204 0.000 2.665 195 D HA 0.457 5.098 4.640 0.001 0.000 0.287 195 D C -2.476 173.615 176.300 -0.349 0.000 1.266 195 D CA -1.219 52.514 54.000 -0.446 0.000 0.830 195 D CB 0.547 41.213 40.800 -0.223 0.000 1.356 195 D HN 0.219 nan 8.370 nan 0.000 0.437 196 P HA -0.113 nan 4.420 nan 0.000 0.216 196 P C 0.466 177.779 177.300 0.023 0.000 1.153 196 P CA 1.383 64.461 63.100 -0.037 0.000 0.858 196 P CB 0.147 31.838 31.700 -0.015 0.000 0.789 197 D N -0.950 119.443 120.400 -0.010 0.000 2.097 197 D HA -0.145 4.495 4.640 0.001 0.000 0.195 197 D C 1.543 177.855 176.300 0.020 0.000 0.989 197 D CA 1.222 55.228 54.000 0.009 0.000 0.827 197 D CB -0.802 40.000 40.800 0.004 0.000 0.966 197 D HN 0.149 nan 8.370 nan 0.000 0.456 198 D N -0.540 119.875 120.400 0.024 0.000 2.117 198 D HA -0.063 4.578 4.640 0.001 0.000 0.198 198 D C 1.973 178.325 176.300 0.087 0.000 0.982 198 D CA 1.010 55.034 54.000 0.041 0.000 0.828 198 D CB -0.509 40.318 40.800 0.045 0.000 0.967 198 D HN 0.136 nan 8.370 nan 0.000 0.464 199 T N 0.500 115.145 114.554 0.151 0.000 2.821 199 T HA -0.138 4.213 4.350 0.001 0.000 0.267 199 T C 1.819 176.573 174.700 0.090 0.000 1.046 199 T CA 1.255 63.480 62.100 0.209 0.000 1.139 199 T CB -0.004 69.102 68.868 0.397 0.000 0.871 199 T HN 0.039 nan 8.240 nan 0.000 0.454 200 K N 1.272 121.715 120.400 0.071 0.000 2.032 200 K HA -0.025 4.296 4.320 0.001 0.000 0.209 200 K C 1.977 178.579 176.600 0.003 0.000 1.048 200 K CA 1.340 57.645 56.287 0.030 0.000 0.927 200 K CB -0.568 31.949 32.500 0.028 0.000 0.712 200 K HN 0.318 nan 8.250 nan 0.000 0.441 201 I N 0.403 120.973 120.570 -0.001 0.000 2.142 201 I HA -0.295 3.876 4.170 0.001 0.000 0.240 201 I C 2.114 178.209 176.117 -0.036 0.000 1.078 201 I CA 1.312 62.594 61.300 -0.031 0.000 1.343 201 I CB -0.234 37.733 38.000 -0.056 0.000 1.046 201 I HN 0.134 nan 8.210 nan 0.000 0.405 202 L N -0.394 120.824 121.223 -0.008 0.000 2.072 202 L HA -0.110 4.231 4.340 0.001 0.000 0.205 202 L C 2.019 178.863 176.870 -0.045 0.000 1.079 202 L CA 1.193 56.027 54.840 -0.009 0.000 0.752 202 L CB -0.243 41.859 42.059 0.073 0.000 0.906 202 L HN 0.257 nan 8.230 nan 0.000 0.436 203 L N -1.881 119.304 121.223 -0.064 0.000 2.781 203 L HA 0.178 4.519 4.340 0.001 0.000 0.245 203 L C 0.229 177.045 176.870 -0.090 0.000 1.118 203 L CA -0.142 54.624 54.840 -0.124 0.000 0.918 203 L CB 0.292 42.199 42.059 -0.254 0.000 1.246 203 L HN 0.116 nan 8.230 nan 0.000 0.526 204 D N 1.308 121.676 120.400 -0.054 0.000 2.870 204 D HA -0.147 4.494 4.640 0.001 0.000 0.228 204 D C -0.376 175.902 176.300 -0.037 0.000 1.147 204 D CA 1.015 54.992 54.000 -0.039 0.000 0.757 204 D CB -0.750 40.025 40.800 -0.042 0.000 1.091 204 D HN 0.216 nan 8.370 nan 0.000 0.429 205 V N -4.256 115.637 119.914 -0.035 0.000 3.040 205 V HA 0.908 5.029 4.120 0.001 0.000 0.312 205 V C 1.046 177.158 176.094 0.030 0.000 1.115 205 V CA 0.249 62.534 62.300 -0.025 0.000 0.998 205 V CB 2.036 33.817 31.823 -0.069 0.000 1.042 205 V HN 0.111 nan 8.190 nan 0.000 0.433 206 T N -2.222 112.362 114.554 0.050 0.000 2.969 206 T HA 0.210 4.561 4.350 0.001 0.000 0.258 206 T C 0.396 175.179 174.700 0.138 0.000 0.962 206 T CA 0.737 62.915 62.100 0.131 0.000 0.903 206 T CB -0.223 68.711 68.868 0.110 0.000 1.177 206 T HN 0.865 nan 8.240 nan 0.000 0.511 207 D N 3.719 124.148 120.400 0.048 0.000 2.472 207 D HA 0.161 4.802 4.640 0.001 0.000 0.248 207 D C -1.470 174.795 176.300 -0.058 0.000 1.174 207 D CA -1.614 52.397 54.000 0.019 0.000 0.883 207 D CB 1.253 42.050 40.800 -0.005 0.000 1.149 207 D HN 0.015 nan 8.370 nan 0.000 0.488 208 P HA -0.123 nan 4.420 nan 0.000 0.215 208 P C 0.620 177.792 177.300 -0.213 0.000 1.153 208 P CA 0.876 63.804 63.100 -0.285 0.000 0.853 208 P CB 0.229 31.943 31.700 0.024 0.000 0.788 209 D N -0.859 119.526 120.400 -0.025 0.000 2.144 209 D HA -0.167 4.474 4.640 0.001 0.000 0.199 209 D C 1.966 178.201 176.300 -0.109 0.000 0.984 209 D CA 1.143 55.137 54.000 -0.010 0.000 0.834 209 D CB -0.514 40.331 40.800 0.075 0.000 0.955 209 D HN 0.224 nan 8.370 nan 0.000 0.465 210 E N 0.761 120.895 120.200 -0.111 0.000 2.107 210 E HA -0.031 4.320 4.350 0.001 0.000 0.191 210 E C 1.873 178.350 176.600 -0.203 0.000 0.982 210 E CA 1.218 57.539 56.400 -0.131 0.000 0.809 210 E CB -0.240 29.402 29.700 -0.096 0.000 0.756 210 E HN 0.126 nan 8.360 nan 0.000 0.459 211 A N 0.074 122.750 122.820 -0.239 0.000 1.883 211 A HA -0.214 4.107 4.320 0.001 0.000 0.217 211 A C 2.227 179.674 177.584 -0.227 0.000 1.186 211 A CA 1.699 53.563 52.037 -0.289 0.000 0.624 211 A CB -1.240 17.607 19.000 -0.254 0.000 0.822 211 A HN 0.527 nan 8.150 nan 0.000 0.444 212 Y N 0.730 120.761 120.300 -0.448 0.000 2.114 212 Y HA -0.255 4.296 4.550 0.001 0.000 0.282 212 Y C 2.527 178.280 175.900 -0.245 0.000 1.165 212 Y CA 2.057 59.877 58.100 -0.467 0.000 1.148 212 Y CB -0.505 37.289 38.460 -1.111 0.000 0.972 212 Y HN 0.284 nan 8.280 nan 0.000 0.504 213 R N 0.047 120.326 120.500 -0.368 0.000 2.096 213 R HA -0.213 4.128 4.340 0.001 0.000 0.240 213 R C 2.299 178.410 176.300 -0.315 0.000 1.139 213 R CA 2.175 58.071 56.100 -0.341 0.000 0.952 213 R CB -0.266 29.919 30.300 -0.191 0.000 0.854 213 R HN 0.337 nan 8.270 nan 0.000 0.436 214 K N -0.710 119.512 120.400 -0.296 0.000 2.025 214 K HA -0.129 4.191 4.320 0.001 0.000 0.207 214 K C 2.028 178.478 176.600 -0.251 0.000 1.049 214 K CA 1.373 57.487 56.287 -0.288 0.000 0.933 214 K CB -0.183 32.104 32.500 -0.354 0.000 0.714 214 K HN 0.120 nan 8.250 nan 0.000 0.438 215 Y N 1.622 121.818 120.300 -0.173 0.000 2.181 215 Y HA -0.187 4.364 4.550 0.001 0.000 0.288 215 Y C 2.289 178.084 175.900 -0.174 0.000 1.146 215 Y CA 1.060 59.088 58.100 -0.120 0.000 1.164 215 Y CB -0.380 38.054 38.460 -0.044 0.000 0.982 215 Y HN -0.005 nan 8.280 nan 0.000 0.515 216 K N 0.623 120.891 120.400 -0.221 0.000 2.044 216 K HA -0.268 4.052 4.320 0.001 0.000 0.210 216 K C 1.751 178.268 176.600 -0.138 0.000 1.049 216 K CA 2.090 58.201 56.287 -0.294 0.000 0.927 216 K CB -0.197 31.910 32.500 -0.655 0.000 0.713 216 K HN 0.405 nan 8.250 nan 0.000 0.443 217 E N 0.072 120.187 120.200 -0.141 0.000 2.333 217 E HA -0.167 4.184 4.350 0.001 0.000 0.198 217 E C 1.541 178.116 176.600 -0.042 0.000 1.007 217 E CA 0.687 57.034 56.400 -0.088 0.000 0.845 217 E CB 0.066 29.705 29.700 -0.102 0.000 0.766 217 E HN 0.270 nan 8.360 nan 0.000 0.507 218 L N -1.034 120.182 121.223 -0.011 0.000 2.607 218 L HA 0.174 4.515 4.340 0.001 0.000 0.228 218 L C 1.161 178.061 176.870 0.049 0.000 1.123 218 L CA 0.361 55.221 54.840 0.033 0.000 0.890 218 L CB 0.706 42.821 42.059 0.093 0.000 1.103 218 L HN 0.249 nan 8.230 nan 0.000 0.468 219 G N -0.465 108.355 108.800 0.034 0.000 2.134 219 G HA2 -0.214 3.747 3.960 0.001 0.000 0.209 219 G HA3 -0.214 3.747 3.960 0.001 0.000 0.209 219 G C 0.095 175.032 174.900 0.063 0.000 0.993 219 G CA -0.092 45.035 45.100 0.044 0.000 0.669 219 G HN 0.028 nan 8.290 nan 0.000 0.519 220 V N 1.093 121.051 119.914 0.073 0.000 2.508 220 V HA 0.333 4.454 4.120 0.001 0.000 0.281 220 V C 1.618 177.785 176.094 0.121 0.000 1.041 220 V CA 1.018 63.371 62.300 0.088 0.000 1.016 220 V CB 1.507 33.391 31.823 0.101 0.000 0.984 220 V HN 0.466 nan 8.190 nan 0.000 0.478 221 K N 4.549 125.018 120.400 0.114 0.000 2.099 221 K HA 0.138 4.459 4.320 0.001 0.000 0.203 221 K C 0.441 177.145 176.600 0.173 0.000 1.047 221 K CA 0.689 57.061 56.287 0.142 0.000 0.963 221 K CB 0.557 33.126 32.500 0.114 0.000 0.759 221 K HN 0.476 nan 8.250 nan 0.000 0.451 222 V N 2.086 122.053 119.914 0.089 0.000 2.540 222 V HA 0.434 4.555 4.120 0.001 0.000 0.302 222 V C -1.725 174.396 176.094 0.044 0.000 1.035 222 V CA -1.039 61.281 62.300 0.034 0.000 0.873 222 V CB 1.634 33.361 31.823 -0.161 0.000 0.992 222 V HN 0.225 nan 8.190 nan 0.000 0.428 223 L N 7.296 128.550 121.223 0.052 0.000 2.305 223 L HA 0.690 5.031 4.340 0.001 0.000 0.284 223 L C -1.043 175.815 176.870 -0.021 0.000 1.013 223 L CA -0.285 54.583 54.840 0.046 0.000 0.819 223 L CB 1.548 43.704 42.059 0.162 0.000 1.227 223 L HN 0.744 nan 8.230 nan 0.000 0.417 224 L N 6.043 127.176 121.223 -0.149 0.000 2.287 224 L HA 0.453 4.793 4.340 0.001 0.000 0.287 224 L C -1.735 175.146 176.870 0.017 0.000 1.022 224 L CA -0.031 54.663 54.840 -0.245 0.000 0.814 224 L CB 1.000 42.653 42.059 -0.677 0.000 1.217 224 L HN 0.654 nan 8.230 nan 0.000 0.420 225 Y N 5.032 125.316 120.300 -0.027 0.000 2.376 225 Y HA 0.444 4.995 4.550 0.002 0.000 0.326 225 Y C -0.349 175.582 175.900 0.051 0.000 0.970 225 Y CA -0.706 57.430 58.100 0.060 0.000 1.248 225 Y CB 0.923 39.496 38.460 0.188 0.000 1.117 225 Y HN 0.547 nan 8.280 nan 0.000 0.476 226 K N 6.951 127.263 120.400 -0.147 0.000 2.258 226 K HA 0.322 4.643 4.320 0.001 0.000 0.284 226 K C -0.157 176.372 176.600 -0.118 0.000 1.051 226 K CA -0.252 55.978 56.287 -0.094 0.000 0.923 226 K CB 1.181 33.626 32.500 -0.091 0.000 1.046 226 K HN 0.779 nan 8.250 nan 0.000 0.474 227 L N 2.280 123.502 121.223 -0.001 0.000 2.959 227 L HA 0.173 4.514 4.340 0.001 0.000 0.259 227 L C 1.118 178.011 176.870 0.038 0.000 1.185 227 L CA -0.224 54.634 54.840 0.030 0.000 0.998 227 L CB 0.030 42.172 42.059 0.138 0.000 1.337 227 L HN 1.099 nan 8.230 nan 0.000 0.555 228 G N 1.717 110.530 108.800 0.022 0.000 2.565 228 G HA2 -0.448 3.513 3.960 0.001 0.000 0.295 228 G HA3 -0.448 3.513 3.960 0.001 0.000 0.295 228 G C 1.021 175.950 174.900 0.048 0.000 1.165 228 G CA 0.761 45.878 45.100 0.029 0.000 0.977 228 G HN 0.433 nan 8.290 nan 0.000 0.546 229 S N 0.528 116.259 115.700 0.051 0.000 2.515 229 S HA 0.073 4.544 4.470 0.001 0.000 0.231 229 S C 1.598 176.241 174.600 0.072 0.000 0.987 229 S CA 1.774 60.009 58.200 0.059 0.000 0.936 229 S CB 0.027 63.258 63.200 0.052 0.000 0.766 229 S HN 0.638 nan 8.310 nan 0.000 0.528 230 K N 1.574 122.030 120.400 0.093 0.000 2.417 230 K HA 0.363 4.684 4.320 0.001 0.000 0.196 230 K C 1.316 178.057 176.600 0.235 0.000 1.023 230 K CA 0.518 56.896 56.287 0.152 0.000 1.122 230 K CB -0.169 32.416 32.500 0.142 0.000 0.850 230 K HN 0.540 nan 8.250 nan 0.000 0.521 231 G N 1.166 110.035 108.800 0.116 0.000 2.508 231 G HA2 -0.011 3.950 3.960 0.001 0.000 0.220 231 G HA3 -0.011 3.950 3.960 0.001 0.000 0.220 231 G C -1.119 173.810 174.900 0.048 0.000 1.287 231 G CA -0.465 44.639 45.100 0.008 0.000 0.916 231 G HN 0.509 nan 8.290 nan 0.000 0.574 232 A N -1.231 121.569 122.820 -0.033 0.000 2.606 232 A HA 0.837 5.158 4.320 0.001 0.000 0.293 232 A C -0.835 176.817 177.584 0.112 0.000 1.082 232 A CA -0.168 51.907 52.037 0.064 0.000 0.685 232 A CB 1.288 20.286 19.000 -0.003 0.000 1.284 232 A HN 1.479 nan 8.150 nan 0.000 0.408 233 I N 0.637 121.318 120.570 0.185 0.000 2.569 233 I HA 0.663 4.834 4.170 0.001 0.000 0.296 233 I C 0.317 176.437 176.117 0.004 0.000 1.028 233 I CA -0.628 60.744 61.300 0.120 0.000 1.082 233 I CB 2.180 40.276 38.000 0.159 0.000 1.264 233 I HN 0.815 nan 8.210 nan 0.000 0.429 234 A N 5.447 128.205 122.820 -0.103 0.000 2.355 234 A HA 0.842 5.163 4.320 0.001 0.000 0.324 234 A C -1.682 175.739 177.584 -0.272 0.000 1.117 234 A CA -0.348 51.640 52.037 -0.081 0.000 0.785 234 A CB 0.939 20.013 19.000 0.123 0.000 1.254 234 A HN 0.609 nan 8.150 nan 0.000 0.453 235 Y N 0.356 120.518 120.300 -0.230 0.000 2.462 235 Y HA 0.664 5.215 4.550 0.001 0.000 0.346 235 Y C 0.106 175.790 175.900 -0.360 0.000 0.976 235 Y CA -0.488 57.324 58.100 -0.480 0.000 1.044 235 Y CB 2.562 40.249 38.460 -1.287 0.000 1.230 235 Y HN 0.688 nan 8.280 nan 0.000 0.455 236 K N 2.964 123.341 120.400 -0.037 0.000 2.581 236 K HA 0.313 4.633 4.320 0.001 0.000 0.249 236 K C -1.177 175.527 176.600 0.175 0.000 0.966 236 K CA -0.351 55.997 56.287 0.101 0.000 0.811 236 K CB 1.081 33.657 32.500 0.127 0.000 1.223 236 K HN 0.816 nan 8.250 nan 0.000 0.438 237 D N 1.575 122.150 120.400 0.291 0.000 4.100 237 D HA -0.285 4.356 4.640 0.001 0.000 0.138 237 D C 0.181 176.636 176.300 0.259 0.000 0.819 237 D CA 2.102 56.248 54.000 0.243 0.000 1.117 237 D CB -0.663 40.231 40.800 0.157 0.000 0.537 237 D HN 0.863 nan 8.370 nan 0.000 0.539 238 N N 1.050 119.854 118.700 0.172 0.000 2.328 238 N HA 0.282 5.023 4.740 0.001 0.000 0.247 238 N C -0.676 174.905 175.510 0.119 0.000 1.165 238 N CA -0.036 53.109 53.050 0.158 0.000 0.873 238 N CB 0.625 39.179 38.487 0.113 0.000 1.125 238 N HN 0.212 nan 8.380 nan 0.000 0.513 239 V N 0.238 120.212 119.914 0.100 0.000 2.680 239 V HA 0.470 4.591 4.120 0.001 0.000 0.309 239 V C -0.452 175.626 176.094 -0.027 0.000 1.052 239 V CA -0.866 61.461 62.300 0.044 0.000 0.908 239 V CB 2.417 34.268 31.823 0.047 0.000 1.001 239 V HN 0.223 nan 8.190 nan 0.000 0.431 240 K N 2.759 123.106 120.400 -0.089 0.000 2.471 240 K HA 0.828 5.148 4.320 0.001 0.000 0.252 240 K C -1.046 175.456 176.600 -0.164 0.000 0.938 240 K CA -0.432 55.680 56.287 -0.291 0.000 0.796 240 K CB 2.008 34.311 32.500 -0.329 0.000 1.161 240 K HN 0.874 nan 8.250 nan 0.000 0.425 241 A N 4.115 126.842 122.820 -0.156 0.000 2.350 241 A HA 0.701 5.022 4.320 0.001 0.000 0.324 241 A C -1.652 175.945 177.584 0.021 0.000 1.118 241 A CA -0.678 51.344 52.037 -0.026 0.000 0.783 241 A CB 0.559 19.572 19.000 0.022 0.000 1.236 241 A HN 0.715 nan 8.150 nan 0.000 0.457 242 F N 1.591 121.499 119.950 -0.070 0.000 2.551 242 F HA 0.721 5.248 4.527 0.001 0.000 0.316 242 F C -0.397 175.393 175.800 -0.016 0.000 1.089 242 F CA -0.549 57.422 58.000 -0.049 0.000 0.915 242 F CB 1.749 40.718 39.000 -0.052 0.000 1.186 242 F HN 0.543 nan 8.300 nan 0.000 0.456 243 K N 4.613 124.415 120.400 -0.998 0.000 2.507 243 K HA 0.242 4.563 4.320 0.001 0.000 0.251 243 K C -1.408 174.500 176.600 -1.153 0.000 0.943 243 K CA -0.774 55.020 56.287 -0.822 0.000 0.794 243 K CB 1.331 33.638 32.500 -0.322 0.000 1.188 243 K HN 0.691 nan 8.250 nan 0.000 0.428 244 D N 2.211 122.090 120.400 -0.868 0.000 2.368 244 D HA 0.195 4.835 4.640 0.001 0.000 0.240 244 D C -0.352 175.745 176.300 -0.337 0.000 1.169 244 D CA 0.155 53.882 54.000 -0.455 0.000 0.906 244 D CB 1.182 41.863 40.800 -0.197 0.000 1.187 244 D HN 0.634 nan 8.370 nan 0.000 0.435 245 A N 1.891 124.618 122.820 -0.155 0.000 2.346 245 A HA 0.335 4.655 4.320 0.001 0.000 0.252 245 A C -0.783 176.730 177.584 -0.119 0.000 1.089 245 A CA -0.012 51.999 52.037 -0.045 0.000 0.797 245 A CB 0.093 19.118 19.000 0.043 0.000 1.047 245 A HN 0.548 nan 8.150 nan 0.000 0.494 246 Y N -0.149 120.221 120.300 0.117 0.000 2.387 246 Y HA 0.446 4.997 4.550 0.001 0.000 0.330 246 Y C 0.379 176.367 175.900 0.146 0.000 1.133 246 Y CA -0.415 57.777 58.100 0.153 0.000 1.152 246 Y CB 1.434 40.113 38.460 0.365 0.000 1.215 246 Y HN 0.546 nan 8.280 nan 0.000 0.466 247 K N 2.531 123.090 120.400 0.265 0.000 2.310 247 K HA 0.450 4.771 4.320 0.001 0.000 0.290 247 K C -1.130 175.613 176.600 0.238 0.000 1.077 247 K CA -0.203 56.195 56.287 0.185 0.000 0.922 247 K CB 0.066 32.628 32.500 0.104 0.000 1.057 247 K HN 0.489 nan 8.250 nan 0.000 0.479 248 V N 1.008 121.041 119.914 0.199 0.000 3.078 248 V HA 0.703 4.823 4.120 0.001 0.000 0.311 248 V C -2.538 173.616 176.094 0.100 0.000 1.138 248 V CA -2.473 59.930 62.300 0.172 0.000 1.007 248 V CB 1.556 33.473 31.823 0.157 0.000 1.045 248 V HN 0.543 nan 8.190 nan 0.000 0.432 249 P HA 0.308 nan 4.420 nan 0.000 0.271 249 P C -0.440 176.879 177.300 0.032 0.000 1.226 249 P CA 0.011 63.137 63.100 0.043 0.000 0.765 249 P CB 0.967 32.683 31.700 0.028 0.000 0.835 250 V N 3.669 123.602 119.914 0.030 0.000 2.455 250 V HA 0.042 4.163 4.120 0.001 0.000 0.273 250 V C 1.648 177.748 176.094 0.010 0.000 1.045 250 V CA 0.256 62.570 62.300 0.023 0.000 0.976 250 V CB 0.804 32.646 31.823 0.031 0.000 0.993 250 V HN 0.591 nan 8.190 nan 0.000 0.475 251 E N 3.352 123.552 120.200 -0.000 0.000 2.099 251 E HA 0.042 4.393 4.350 0.001 0.000 0.191 251 E C 0.193 176.794 176.600 0.001 0.000 0.962 251 E CA 0.627 57.021 56.400 -0.009 0.000 0.826 251 E CB 0.436 30.121 29.700 -0.024 0.000 0.788 251 E HN 0.755 nan 8.360 nan 0.000 0.461 252 D N -1.358 119.042 120.400 0.001 0.000 2.738 252 D HA 0.126 4.767 4.640 0.001 0.000 0.218 252 D C -2.410 173.896 176.300 0.010 0.000 1.345 252 D CA -1.509 52.498 54.000 0.012 0.000 0.943 252 D CB 1.928 42.729 40.800 0.002 0.000 1.514 252 D HN -0.103 nan 8.370 nan 0.000 0.585 253 P HA 0.054 nan 4.420 nan 0.000 0.245 253 P C 0.206 177.523 177.300 0.029 0.000 1.206 253 P CA 0.067 63.181 63.100 0.024 0.000 0.781 253 P CB 0.071 31.790 31.700 0.031 0.000 0.994 254 T N 0.595 115.174 114.554 0.041 0.000 2.934 254 T HA 0.299 4.650 4.350 0.001 0.000 0.306 254 T C 1.533 176.262 174.700 0.048 0.000 1.042 254 T CA 1.381 63.516 62.100 0.060 0.000 1.145 254 T CB -0.172 68.759 68.868 0.104 0.000 0.982 254 T HN 0.345 nan 8.240 nan 0.000 0.544 255 G N 1.872 110.706 108.800 0.057 0.000 2.212 255 G HA2 -0.285 3.676 3.960 0.001 0.000 0.266 255 G HA3 -0.285 3.676 3.960 0.001 0.000 0.266 255 G C 1.202 176.124 174.900 0.036 0.000 0.978 255 G CA 0.390 45.523 45.100 0.055 0.000 0.632 255 G HN 1.065 nan 8.290 nan 0.000 0.537 256 A N 0.342 123.177 122.820 0.024 0.000 1.933 256 A HA 0.317 4.638 4.320 0.001 0.000 0.218 256 A C 2.756 180.350 177.584 0.017 0.000 1.175 256 A CA 2.231 54.274 52.037 0.009 0.000 0.628 256 A CB -0.928 18.076 19.000 0.007 0.000 0.814 256 A HN 1.602 nan 8.150 nan 0.000 0.444 257 G N -0.407 108.412 108.800 0.031 0.000 2.443 257 G HA2 -0.168 3.792 3.960 0.001 0.000 0.219 257 G HA3 -0.168 3.792 3.960 0.001 0.000 0.219 257 G C 1.063 176.004 174.900 0.069 0.000 1.131 257 G CA 1.095 46.218 45.100 0.039 0.000 0.775 257 G HN 0.499 nan 8.290 nan 0.000 0.547 258 D N 1.174 121.625 120.400 0.086 0.000 2.123 258 D HA 0.001 4.642 4.640 0.001 0.000 0.200 258 D C 2.833 179.177 176.300 0.074 0.000 0.976 258 D CA 1.049 55.132 54.000 0.138 0.000 0.831 258 D CB -0.388 40.502 40.800 0.150 0.000 0.974 258 D HN 0.292 nan 8.370 nan 0.000 0.469 259 A N 1.435 124.269 122.820 0.022 0.000 1.883 259 A HA -0.197 4.124 4.320 0.001 0.000 0.217 259 A C 2.225 179.786 177.584 -0.038 0.000 1.186 259 A CA 1.694 53.712 52.037 -0.032 0.000 0.624 259 A CB -0.689 18.284 19.000 -0.044 0.000 0.822 259 A HN 0.197 nan 8.150 nan 0.000 0.444 260 M N -0.491 119.105 119.600 -0.006 0.000 2.086 260 M HA -0.145 4.336 4.480 0.001 0.000 0.261 260 M C 2.300 178.635 176.300 0.058 0.000 1.067 260 M CA 1.833 57.144 55.300 0.018 0.000 1.116 260 M CB -0.255 32.353 32.600 0.014 0.000 1.348 260 M HN 0.428 nan 8.290 nan 0.000 0.407 261 A N -0.106 122.758 122.820 0.073 0.000 1.873 261 A HA -0.033 4.287 4.320 0.001 0.000 0.215 261 A C 2.269 179.885 177.584 0.052 0.000 1.186 261 A CA 1.786 53.913 52.037 0.149 0.000 0.616 261 A CB -1.627 17.534 19.000 0.268 0.000 0.823 261 A HN 0.637 nan 8.150 nan 0.000 0.442 262 G N -1.590 107.043 108.800 -0.279 0.000 2.422 262 G HA2 -0.056 3.905 3.960 0.001 0.000 0.218 262 G HA3 -0.056 3.905 3.960 0.001 0.000 0.218 262 G C 1.515 176.135 174.900 -0.467 0.000 1.140 262 G CA 1.554 46.026 45.100 -1.047 0.000 0.775 262 G HN 0.430 nan 8.290 nan 0.000 0.545 263 T N 0.405 114.840 114.554 -0.199 0.000 2.770 263 T HA -0.043 4.308 4.350 0.001 0.000 0.263 263 T C 1.883 176.594 174.700 0.017 0.000 1.039 263 T CA 0.875 62.923 62.100 -0.086 0.000 1.142 263 T CB -0.243 68.608 68.868 -0.030 0.000 0.868 263 T HN 0.258 nan 8.240 nan 0.000 0.435 264 F N 1.703 121.626 119.950 -0.045 0.000 2.075 264 F HA -0.127 4.401 4.527 0.002 0.000 0.297 264 F C 2.263 178.096 175.800 0.055 0.000 1.113 264 F CA 1.001 59.015 58.000 0.023 0.000 1.218 264 F CB -0.458 38.558 39.000 0.027 0.000 0.984 264 F HN -0.123 nan 8.300 nan 0.000 0.472 265 V N 0.425 120.518 119.914 0.300 0.000 2.332 265 V HA -0.331 3.790 4.120 0.001 0.000 0.248 265 V C 2.611 178.764 176.094 0.098 0.000 1.055 265 V CA 2.142 64.591 62.300 0.249 0.000 1.038 265 V CB -1.171 30.847 31.823 0.325 0.000 0.651 265 V HN 0.599 nan 8.190 nan 0.000 0.450 266 S N -0.158 115.525 115.700 -0.029 0.000 2.402 266 S HA -0.068 4.403 4.470 0.001 0.000 0.229 266 S C 1.925 176.490 174.600 -0.059 0.000 1.021 266 S CA 1.288 59.452 58.200 -0.060 0.000 0.974 266 S CB -0.511 62.606 63.200 -0.137 0.000 0.800 266 S HN 0.517 nan 8.310 nan 0.000 0.484 267 L N -0.688 120.490 121.223 -0.075 0.000 2.131 267 L HA 0.074 4.415 4.340 0.001 0.000 0.206 267 L C 2.611 179.398 176.870 -0.138 0.000 1.087 267 L CA 1.378 56.157 54.840 -0.103 0.000 0.767 267 L CB -0.686 41.327 42.059 -0.077 0.000 0.917 267 L HN 0.280 nan 8.230 nan 0.000 0.441 268 Y N 0.780 120.914 120.300 -0.277 0.000 2.165 268 Y HA -0.283 4.268 4.550 0.002 0.000 0.286 268 Y C 2.424 178.243 175.900 -0.134 0.000 1.155 268 Y CA 1.502 59.445 58.100 -0.261 0.000 1.164 268 Y CB -0.143 38.125 38.460 -0.320 0.000 0.978 268 Y HN 0.016 nan 8.280 nan 0.000 0.513 269 L N 0.694 121.894 121.223 -0.039 0.000 2.127 269 L HA -0.253 4.088 4.340 0.001 0.000 0.211 269 L C 2.070 178.846 176.870 -0.156 0.000 1.089 269 L CA 2.012 56.805 54.840 -0.078 0.000 0.757 269 L CB -0.433 41.642 42.059 0.026 0.000 0.899 269 L HN 0.533 nan 8.230 nan 0.000 0.434 270 Q N -1.254 118.451 119.800 -0.159 0.000 2.280 270 Q HA 0.164 4.505 4.340 0.001 0.000 0.202 270 Q C 1.031 176.903 176.000 -0.213 0.000 0.903 270 Q CA 0.553 56.262 55.803 -0.156 0.000 0.948 270 Q CB 0.512 29.185 28.738 -0.110 0.000 1.058 270 Q HN 0.410 nan 8.270 nan 0.000 0.493 271 G N 0.986 109.608 108.800 -0.298 0.000 2.176 271 G HA2 -0.189 3.772 3.960 0.001 0.000 0.232 271 G HA3 -0.189 3.772 3.960 0.001 0.000 0.232 271 G C -0.146 174.563 174.900 -0.318 0.000 0.986 271 G CA -0.291 44.624 45.100 -0.309 0.000 0.643 271 G HN 0.164 nan 8.290 nan 0.000 0.522 272 K N 1.613 121.810 120.400 -0.340 0.000 2.202 272 K HA 0.402 4.723 4.320 0.001 0.000 0.264 272 K C 0.594 177.072 176.600 -0.204 0.000 1.010 272 K CA 0.029 56.104 56.287 -0.353 0.000 0.940 272 K CB 0.934 33.172 32.500 -0.437 0.000 0.983 272 K HN 0.564 nan 8.250 nan 0.000 0.475 273 D N 0.292 120.625 120.400 -0.111 0.000 2.398 273 D HA -0.014 4.627 4.640 0.001 0.000 0.247 273 D C 1.405 177.749 176.300 0.073 0.000 1.227 273 D CA -0.390 53.614 54.000 0.007 0.000 0.980 273 D CB 0.339 41.152 40.800 0.021 0.000 1.106 273 D HN 0.552 nan 8.370 nan 0.000 0.493 274 I N -3.070 117.577 120.570 0.128 0.000 2.493 274 I HA -0.123 4.048 4.170 0.001 0.000 0.254 274 I C 1.942 178.150 176.117 0.152 0.000 1.160 274 I CA 1.015 62.396 61.300 0.135 0.000 1.445 274 I CB -0.347 37.783 38.000 0.216 0.000 1.086 274 I HN 0.488 nan 8.210 nan 0.000 0.433 275 E N 1.036 121.313 120.200 0.129 0.000 2.051 275 E HA -0.302 4.049 4.350 0.001 0.000 0.192 275 E C 2.241 178.931 176.600 0.149 0.000 0.991 275 E CA 1.707 58.182 56.400 0.124 0.000 0.799 275 E CB -0.400 29.362 29.700 0.104 0.000 0.748 275 E HN 0.674 nan 8.360 nan 0.000 0.449 276 Y N 1.067 121.379 120.300 0.020 0.000 2.181 276 Y HA -0.217 4.334 4.550 0.001 0.000 0.288 276 Y C 2.527 178.414 175.900 -0.022 0.000 1.146 276 Y CA 2.109 60.213 58.100 0.007 0.000 1.164 276 Y CB -0.160 38.250 38.460 -0.083 0.000 0.982 276 Y HN 0.028 nan 8.280 nan 0.000 0.515 277 S N 0.224 115.985 115.700 0.102 0.000 2.383 277 S HA -0.166 4.304 4.470 0.001 0.000 0.227 277 S C 1.825 176.507 174.600 0.135 0.000 1.026 277 S CA 1.223 59.360 58.200 -0.105 0.000 0.981 277 S CB -0.641 62.141 63.200 -0.696 0.000 0.818 277 S HN 0.437 nan 8.310 nan 0.000 0.472 278 L N 2.096 123.488 121.223 0.281 0.000 1.994 278 L HA -0.018 4.323 4.340 0.001 0.000 0.208 278 L C 2.384 179.352 176.870 0.164 0.000 1.071 278 L CA 2.005 57.049 54.840 0.341 0.000 0.745 278 L CB -1.083 41.132 42.059 0.260 0.000 0.892 278 L HN 0.249 nan 8.230 nan 0.000 0.431 279 A N -1.746 121.136 122.820 0.104 0.000 1.933 279 A HA -0.231 4.090 4.320 0.001 0.000 0.218 279 A C 2.255 179.855 177.584 0.027 0.000 1.175 279 A CA 1.690 53.765 52.037 0.063 0.000 0.628 279 A CB -0.990 18.038 19.000 0.046 0.000 0.814 279 A HN 0.701 nan 8.150 nan 0.000 0.444 280 H N -0.978 118.006 119.070 -0.145 0.000 2.389 280 H HA -0.093 4.464 4.556 0.001 0.000 0.299 280 H C 2.500 177.758 175.328 -0.116 0.000 1.081 280 H CA 0.937 56.878 56.048 -0.179 0.000 1.345 280 H CB -0.210 29.423 29.762 -0.215 0.000 1.393 280 H HN 0.548 nan 8.280 nan 0.000 0.520 281 G N 1.707 110.572 108.800 0.108 0.000 2.476 281 G HA2 -0.238 3.723 3.960 0.001 0.000 0.218 281 G HA3 -0.238 3.723 3.960 0.001 0.000 0.218 281 G C 1.665 176.561 174.900 -0.008 0.000 1.164 281 G CA 0.715 45.863 45.100 0.081 0.000 0.768 281 G HN 0.213 nan 8.290 nan 0.000 0.560 282 I N 1.625 122.196 120.570 0.002 0.000 2.315 282 I HA -0.082 4.089 4.170 0.001 0.000 0.248 282 I C 3.270 179.324 176.117 -0.105 0.000 1.117 282 I CA 1.151 62.455 61.300 0.007 0.000 1.404 282 I CB -1.167 36.882 38.000 0.082 0.000 1.071 282 I HN 0.273 nan 8.210 nan 0.000 0.419 283 A N 1.095 123.738 122.820 -0.295 0.000 1.883 283 A HA -0.180 4.141 4.320 0.001 0.000 0.217 283 A C 2.601 179.718 177.584 -0.778 0.000 1.186 283 A CA 2.176 53.636 52.037 -0.961 0.000 0.624 283 A CB -0.816 17.588 19.000 -0.994 0.000 0.822 283 A HN 0.410 nan 8.150 nan 0.000 0.444 284 A N 0.316 122.885 122.820 -0.419 0.000 1.877 284 A HA -0.131 4.190 4.320 0.001 0.000 0.216 284 A C 2.554 180.016 177.584 -0.202 0.000 1.186 284 A CA 2.662 54.534 52.037 -0.275 0.000 0.620 284 A CB -1.136 17.767 19.000 -0.162 0.000 0.822 284 A HN 1.083 nan 8.150 nan 0.000 0.443 285 S N -0.908 114.707 115.700 -0.141 0.000 2.399 285 S HA -0.151 4.320 4.470 0.001 0.000 0.231 285 S C 1.832 176.390 174.600 -0.069 0.000 1.022 285 S CA 1.942 60.097 58.200 -0.075 0.000 0.983 285 S CB -1.194 61.989 63.200 -0.029 0.000 0.803 285 S HN 0.507 nan 8.310 nan 0.000 0.480 286 T N 3.063 117.555 114.554 -0.103 0.000 2.708 286 T HA 0.106 4.457 4.350 0.001 0.000 0.266 286 T C 1.756 176.405 174.700 -0.085 0.000 1.037 286 T CA 1.476 63.556 62.100 -0.033 0.000 1.146 286 T CB -0.560 68.332 68.868 0.040 0.000 0.865 286 T HN 0.298 nan 8.240 nan 0.000 0.435 287 L N 1.418 122.519 121.223 -0.203 0.000 2.017 287 L HA -0.101 4.240 4.340 0.001 0.000 0.208 287 L C 2.826 179.634 176.870 -0.104 0.000 1.073 287 L CA 1.170 55.913 54.840 -0.162 0.000 0.745 287 L CB -0.812 41.118 42.059 -0.216 0.000 0.894 287 L HN 0.256 nan 8.230 nan 0.000 0.432 288 V N -1.460 118.396 119.914 -0.097 0.000 2.667 288 V HA -0.172 3.948 4.120 0.001 0.000 0.252 288 V C 2.144 178.208 176.094 -0.051 0.000 1.065 288 V CA 1.483 63.742 62.300 -0.070 0.000 1.083 288 V CB -0.884 30.903 31.823 -0.061 0.000 0.692 288 V HN 0.544 nan 8.190 nan 0.000 0.468 289 I N 0.999 121.549 120.570 -0.034 0.000 3.176 289 I HA -0.044 4.126 4.170 0.001 0.000 0.275 289 I C 2.140 178.248 176.117 -0.015 0.000 1.298 289 I CA 1.521 62.812 61.300 -0.014 0.000 1.445 289 I CB -0.943 37.062 38.000 0.009 0.000 1.075 289 I HN 0.413 nan 8.210 nan 0.000 0.482 290 T N -0.627 113.911 114.554 -0.026 0.000 3.100 290 T HA 0.257 4.608 4.350 0.001 0.000 0.253 290 T C 0.664 175.346 174.700 -0.030 0.000 1.118 290 T CA 0.339 62.425 62.100 -0.023 0.000 1.058 290 T CB -0.597 68.252 68.868 -0.032 0.000 0.953 290 T HN 0.373 nan 8.240 nan 0.000 0.515 291 V N -2.506 117.383 119.914 -0.041 0.000 3.158 291 V HA 0.594 4.715 4.120 0.001 0.000 0.311 291 V C 1.053 177.103 176.094 -0.074 0.000 1.181 291 V CA -1.561 60.711 62.300 -0.047 0.000 1.054 291 V CB 1.899 33.693 31.823 -0.047 0.000 1.085 291 V HN -0.078 nan 8.190 nan 0.000 0.446 292 R N 1.045 121.497 120.500 -0.081 0.000 2.092 292 R HA 0.134 4.475 4.340 0.001 0.000 0.231 292 R C 1.289 177.360 176.300 -0.381 0.000 1.119 292 R CA 1.191 57.215 56.100 -0.126 0.000 0.970 292 R CB -0.339 29.971 30.300 0.018 0.000 0.864 292 R HN 0.946 nan 8.270 nan 0.000 0.440 293 G N 0.351 108.764 108.800 -0.644 0.000 2.483 293 G HA2 -0.009 3.952 3.960 0.001 0.000 0.248 293 G HA3 -0.009 3.952 3.960 0.001 0.000 0.248 293 G C -0.407 174.305 174.900 -0.314 0.000 1.248 293 G CA -0.463 44.109 45.100 -0.879 0.000 0.838 293 G HN 0.029 nan 8.290 nan 0.000 0.566 294 D N 0.102 120.382 120.400 -0.199 0.000 2.194 294 D HA -0.055 4.585 4.640 0.001 0.000 0.204 294 D C 1.813 178.096 176.300 -0.029 0.000 0.964 294 D CA 1.469 55.429 54.000 -0.067 0.000 0.846 294 D CB 0.283 41.081 40.800 -0.002 0.000 0.962 294 D HN 0.622 nan 8.370 nan 0.000 0.490 295 N N -1.338 117.360 118.700 -0.002 0.000 2.067 295 N HA 0.029 4.770 4.740 0.001 0.000 0.227 295 N C 0.855 176.398 175.510 0.055 0.000 1.348 295 N CA 0.056 53.129 53.050 0.039 0.000 0.879 295 N CB 0.081 38.624 38.487 0.093 0.000 1.109 295 N HN -0.198 nan 8.380 nan 0.000 0.501 296 E N 0.359 120.599 120.200 0.067 0.000 2.110 296 E HA 0.012 4.363 4.350 0.001 0.000 0.193 296 E C 0.670 177.278 176.600 0.013 0.000 0.988 296 E CA 0.967 57.413 56.400 0.076 0.000 0.804 296 E CB -0.015 29.745 29.700 0.101 0.000 0.745 296 E HN 0.270 nan 8.360 nan 0.000 0.458 297 L N 0.432 121.644 121.223 -0.018 0.000 2.628 297 L HA 0.114 4.455 4.340 0.001 0.000 0.229 297 L C 0.046 176.871 176.870 -0.075 0.000 1.137 297 L CA 0.336 55.148 54.840 -0.047 0.000 0.909 297 L CB -0.032 41.992 42.059 -0.059 0.000 1.137 297 L HN -0.138 nan 8.230 nan 0.000 0.470 298 T N 3.362 117.876 114.554 -0.066 0.000 2.831 298 T HA 0.091 4.442 4.350 0.001 0.000 0.291 298 T C -2.225 172.417 174.700 -0.098 0.000 0.981 298 T CA -0.610 61.436 62.100 -0.090 0.000 1.174 298 T CB 0.117 68.942 68.868 -0.072 0.000 0.929 298 T HN 0.038 nan 8.240 nan 0.000 0.532 299 P HA 0.199 nan 4.420 nan 0.000 0.276 299 P C 0.312 177.556 177.300 -0.094 0.000 1.244 299 P CA -0.588 62.445 63.100 -0.111 0.000 0.801 299 P CB 0.442 32.045 31.700 -0.160 0.000 1.006 300 T N -0.919 113.596 114.554 -0.064 0.000 2.748 300 T HA 0.050 4.400 4.350 0.001 0.000 0.304 300 T C 1.478 176.181 174.700 0.005 0.000 1.041 300 T CA -0.590 61.471 62.100 -0.064 0.000 1.033 300 T CB 0.080 68.962 68.868 0.024 0.000 0.995 300 T HN 0.402 nan 8.240 nan 0.000 0.536 301 L N 0.268 121.519 121.223 0.047 0.000 2.013 301 L HA -0.169 4.172 4.340 0.001 0.000 0.212 301 L C 2.598 179.614 176.870 0.242 0.000 1.073 301 L CA 1.910 56.879 54.840 0.216 0.000 0.753 301 L CB -0.481 41.731 42.059 0.255 0.000 0.890 301 L HN 0.775 nan 8.230 nan 0.000 0.432 302 E N 0.020 120.340 120.200 0.201 0.000 2.106 302 E HA -0.194 4.157 4.350 0.001 0.000 0.192 302 E C 1.844 178.490 176.600 0.077 0.000 0.984 302 E CA 1.343 57.829 56.400 0.142 0.000 0.806 302 E CB -0.198 29.572 29.700 0.116 0.000 0.750 302 E HN 0.524 nan 8.360 nan 0.000 0.458 303 D N 0.127 120.554 120.400 0.044 0.000 2.144 303 D HA -0.060 4.581 4.640 0.001 0.000 0.200 303 D C 1.812 178.089 176.300 -0.037 0.000 0.978 303 D CA 1.303 55.305 54.000 0.003 0.000 0.833 303 D CB -0.260 40.531 40.800 -0.014 0.000 0.961 303 D HN 0.198 nan 8.370 nan 0.000 0.470 304 A N 1.160 123.913 122.820 -0.112 0.000 1.930 304 A HA -0.171 4.150 4.320 0.001 0.000 0.217 304 A C 2.061 179.443 177.584 -0.337 0.000 1.175 304 A CA 1.153 53.001 52.037 -0.314 0.000 0.627 304 A CB -0.270 18.434 19.000 -0.493 0.000 0.815 304 A HN 0.011 nan 8.150 nan 0.000 0.443 305 E N 0.153 120.234 120.200 -0.198 0.000 2.058 305 E HA -0.191 4.160 4.350 0.001 0.000 0.194 305 E C 2.256 178.857 176.600 0.002 0.000 0.997 305 E CA 1.126 57.492 56.400 -0.057 0.000 0.801 305 E CB -0.346 29.422 29.700 0.113 0.000 0.746 305 E HN 0.608 nan 8.360 nan 0.000 0.450 306 R N -0.303 120.211 120.500 0.023 0.000 2.083 306 R HA -0.145 4.196 4.340 0.001 0.000 0.237 306 R C 2.386 178.713 176.300 0.045 0.000 1.137 306 R CA 1.342 57.461 56.100 0.031 0.000 0.951 306 R CB -0.621 29.694 30.300 0.024 0.000 0.851 306 R HN 0.158 nan 8.270 nan 0.000 0.434 307 F N 1.861 121.734 119.950 -0.129 0.000 2.065 307 F HA -0.220 4.308 4.527 0.001 0.000 0.298 307 F C 1.943 177.687 175.800 -0.095 0.000 1.112 307 F CA 1.590 59.497 58.000 -0.154 0.000 1.212 307 F CB -0.334 38.517 39.000 -0.249 0.000 0.975 307 F HN -0.095 nan 8.300 nan 0.000 0.476 308 L N 0.055 121.418 121.223 0.234 0.000 2.141 308 L HA -0.215 4.126 4.340 0.001 0.000 0.209 308 L C 2.044 178.949 176.870 0.058 0.000 1.094 308 L CA 1.080 56.018 54.840 0.163 0.000 0.763 308 L CB -0.777 41.322 42.059 0.067 0.000 0.908 308 L HN 0.191 nan 8.230 nan 0.000 0.437 309 N N -0.238 118.480 118.700 0.031 0.000 2.354 309 N HA -0.095 4.645 4.740 0.001 0.000 0.179 309 N C 1.450 176.958 175.510 -0.004 0.000 1.021 309 N CA 0.973 54.035 53.050 0.020 0.000 0.887 309 N CB 0.252 38.755 38.487 0.027 0.000 0.974 309 N HN 0.492 nan 8.380 nan 0.000 0.437 310 E N -1.207 118.976 120.200 -0.029 0.000 2.391 310 E HA 0.083 4.434 4.350 0.001 0.000 0.206 310 E C -0.387 176.185 176.600 -0.047 0.000 0.851 310 E CA -0.386 55.994 56.400 -0.034 0.000 1.059 310 E CB 0.377 30.061 29.700 -0.027 0.000 1.065 310 E HN 0.028 nan 8.360 nan 0.000 0.512 311 F N 3.380 123.110 119.950 -0.368 0.000 2.472 311 F HA 0.184 4.712 4.527 0.001 0.000 0.364 311 F C 0.112 175.749 175.800 -0.271 0.000 1.090 311 F CA -0.270 57.437 58.000 -0.487 0.000 1.188 311 F CB 0.221 38.538 39.000 -1.137 0.000 1.105 311 F HN -0.315 nan 8.300 nan 0.000 0.536 312 K N 0.000 120.070 120.400 -0.550 0.000 2.780 312 K HA 0.000 4.321 4.320 0.001 0.000 0.191 312 K CA 0.000 55.994 56.287 -0.489 0.000 0.838 312 K CB 0.000 32.373 32.500 -0.212 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543