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 2ppa_1_A DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.606 177.584 0.036 0.000 1.274 4 A CA 0.000 52.070 52.037 0.055 0.000 0.836 4 A CB 0.000 19.048 19.000 0.080 0.000 0.831 5 T N -0.105 114.460 114.554 0.017 0.000 2.766 5 T HA 0.540 4.893 4.350 0.005 0.000 0.295 5 T C 1.610 176.306 174.700 -0.007 0.000 1.024 5 T CA 0.510 62.614 62.100 0.006 0.000 1.018 5 T CB 0.956 69.825 68.868 0.001 0.000 1.002 5 T HN 2.079 nan 8.240 nan 0.000 0.532 6 A N 1.325 124.138 122.820 -0.012 0.000 1.892 6 A HA 0.072 4.394 4.320 0.005 0.000 0.218 6 A C 2.694 180.255 177.584 -0.037 0.000 1.188 6 A CA 2.240 54.261 52.037 -0.026 0.000 0.631 6 A CB -1.621 17.367 19.000 -0.020 0.000 0.822 6 A HN 1.318 nan 8.150 nan 0.000 0.447 7 A N -0.602 122.201 122.820 -0.028 0.000 1.968 7 A HA -0.099 4.224 4.320 0.005 0.000 0.217 7 A C 1.892 179.454 177.584 -0.037 0.000 1.169 7 A CA 1.493 53.511 52.037 -0.032 0.000 0.638 7 A CB -0.456 18.530 19.000 -0.023 0.000 0.812 7 A HN 0.651 nan 8.150 nan 0.000 0.446 8 E N -0.176 120.006 120.200 -0.029 0.000 2.077 8 E HA -0.160 4.193 4.350 0.005 0.000 0.193 8 E C 1.813 178.383 176.600 -0.050 0.000 0.989 8 E CA 1.327 57.711 56.400 -0.026 0.000 0.800 8 E CB -0.307 29.389 29.700 -0.006 0.000 0.746 8 E HN 0.710 nan 8.360 nan 0.000 0.452 9 I N 1.163 121.689 120.570 -0.074 0.000 2.226 9 I HA -0.252 3.921 4.170 0.005 0.000 0.245 9 I C 2.512 178.520 176.117 -0.182 0.000 1.100 9 I CA 1.021 62.219 61.300 -0.170 0.000 1.374 9 I CB -0.279 37.598 38.000 -0.206 0.000 1.057 9 I HN 0.067 nan 8.210 nan 0.000 0.413 10 A N 0.548 123.294 122.820 -0.124 0.000 2.015 10 A HA -0.042 4.281 4.320 0.005 0.000 0.219 10 A C 2.405 179.935 177.584 -0.090 0.000 1.163 10 A CA 1.643 53.616 52.037 -0.107 0.000 0.646 10 A CB -0.630 18.325 19.000 -0.075 0.000 0.806 10 A HN 0.434 nan 8.150 nan 0.000 0.448 11 A N -0.722 122.053 122.820 -0.075 0.000 2.169 11 A HA 0.392 4.715 4.320 0.005 0.000 0.212 11 A C 0.933 178.481 177.584 -0.059 0.000 1.153 11 A CA -0.202 51.800 52.037 -0.057 0.000 0.756 11 A CB -0.361 18.614 19.000 -0.041 0.000 0.813 11 A HN 0.435 nan 8.150 nan 0.000 0.471 12 L N 1.689 122.866 121.223 -0.077 0.000 2.485 12 L HA 0.147 4.489 4.340 0.005 0.000 0.275 12 L C -1.868 174.963 176.870 -0.066 0.000 1.207 12 L CA -1.544 53.257 54.840 -0.065 0.000 0.855 12 L CB 0.102 42.112 42.059 -0.081 0.000 1.114 12 L HN 0.161 nan 8.230 nan 0.000 0.485 13 P HA 0.127 nan 4.420 nan 0.000 0.268 13 P C -0.954 176.308 177.300 -0.063 0.000 1.205 13 P CA -0.291 62.779 63.100 -0.050 0.000 0.771 13 P CB 0.698 32.375 31.700 -0.038 0.000 0.858 14 R N 1.531 121.988 120.500 -0.072 0.000 2.393 14 R HA 0.413 4.756 4.340 0.005 0.000 0.310 14 R C -0.026 176.218 176.300 -0.093 0.000 0.968 14 R CA -0.383 55.663 56.100 -0.089 0.000 0.867 14 R CB 1.126 31.372 30.300 -0.091 0.000 1.124 14 R HN 0.457 nan 8.270 nan 0.000 0.450 15 Q N 2.699 122.427 119.800 -0.121 0.000 2.292 15 Q HA 0.318 4.661 4.340 0.005 0.000 0.270 15 Q C -1.092 174.782 176.000 -0.209 0.000 1.024 15 Q CA -0.726 54.996 55.803 -0.134 0.000 0.768 15 Q CB 1.374 30.046 28.738 -0.110 0.000 1.250 15 Q HN 0.409 nan 8.270 nan 0.000 0.447 16 K N 2.181 122.470 120.400 -0.185 0.000 2.234 16 K HA 0.430 4.753 4.320 0.005 0.000 0.282 16 K C -0.911 175.537 176.600 -0.253 0.000 1.039 16 K CA -0.396 55.754 56.287 -0.228 0.000 0.928 16 K CB 1.591 34.007 32.500 -0.140 0.000 1.039 16 K HN 0.317 nan 8.250 nan 0.000 0.470 17 V N 3.135 122.812 119.914 -0.395 0.000 2.604 17 V HA 0.165 4.288 4.120 0.005 0.000 0.305 17 V C -0.321 175.667 176.094 -0.178 0.000 1.043 17 V CA -0.907 61.188 62.300 -0.341 0.000 0.888 17 V CB 1.769 33.233 31.823 -0.598 0.000 0.995 17 V HN 0.727 nan 8.190 nan 0.000 0.429 18 E N 3.967 124.132 120.200 -0.059 0.000 2.259 18 E HA 0.459 4.811 4.350 0.005 0.000 0.281 18 E C -0.882 175.778 176.600 0.100 0.000 1.027 18 E CA -0.371 56.048 56.400 0.030 0.000 0.838 18 E CB 1.541 31.265 29.700 0.039 0.000 1.066 18 E HN 0.459 nan 8.360 nan 0.000 0.401 19 L N 2.898 124.209 121.223 0.146 0.000 2.418 19 L HA 0.364 4.707 4.340 0.005 0.000 0.265 19 L C 0.085 177.072 176.870 0.195 0.000 1.143 19 L CA -0.648 54.316 54.840 0.206 0.000 0.809 19 L CB 0.922 43.098 42.059 0.195 0.000 1.124 19 L HN 0.355 nan 8.230 nan 0.000 0.456 20 V N -2.388 117.667 119.914 0.236 0.000 3.046 20 V HA 0.551 4.674 4.120 0.005 0.000 0.316 20 V C -0.854 175.376 176.094 0.226 0.000 1.104 20 V CA -1.074 61.349 62.300 0.205 0.000 1.006 20 V CB 1.993 33.938 31.823 0.203 0.000 1.058 20 V HN 0.522 nan 8.190 nan 0.000 0.440 21 D N 2.453 122.984 120.400 0.217 0.000 2.345 21 D HA 0.438 5.080 4.640 0.005 0.000 0.247 21 D C -2.571 173.894 176.300 0.275 0.000 1.108 21 D CA -1.302 52.830 54.000 0.220 0.000 0.894 21 D CB 1.220 42.129 40.800 0.182 0.000 1.203 21 D HN 0.487 nan 8.370 nan 0.000 0.430 22 P HA 0.066 nan 4.420 nan 0.000 0.269 22 P C -1.855 175.459 177.300 0.024 0.000 1.215 22 P CA -0.886 62.284 63.100 0.116 0.000 0.780 22 P CB 0.188 31.898 31.700 0.016 0.000 0.898 23 P HA 0.049 nan 4.420 nan 0.000 0.249 23 P C -0.269 176.938 177.300 -0.156 0.000 1.229 23 P CA 0.351 63.300 63.100 -0.253 0.000 0.788 23 P CB 0.077 31.512 31.700 -0.441 0.000 1.072 24 F N 0.039 120.091 119.950 0.169 0.000 2.403 24 F HA 0.279 4.809 4.527 0.005 0.000 0.320 24 F C 1.085 176.955 175.800 0.117 0.000 1.176 24 F CA -0.526 57.553 58.000 0.131 0.000 1.206 24 F CB 0.461 39.525 39.000 0.108 0.000 1.235 24 F HN -0.364 nan 8.300 nan 0.000 0.565 25 V N 0.382 120.457 119.914 0.269 0.000 2.709 25 V HA 0.210 4.332 4.120 0.005 0.000 0.308 25 V C -0.057 176.135 176.094 0.163 0.000 1.062 25 V CA -1.104 61.281 62.300 0.141 0.000 0.901 25 V CB 1.521 33.364 31.823 0.033 0.000 1.003 25 V HN 0.828 nan 8.190 nan 0.000 0.425 26 H N 2.790 121.992 119.070 0.220 0.000 2.801 26 H HA 0.493 5.051 4.556 0.004 0.000 0.377 26 H C 0.237 175.746 175.328 0.302 0.000 1.304 26 H CA -0.004 56.179 56.048 0.226 0.000 1.451 26 H CB 0.970 30.869 29.762 0.229 0.000 1.474 26 H HN 0.793 nan 8.280 nan 0.000 0.620 27 A N 2.938 126.020 122.820 0.437 0.000 2.524 27 A HA 0.168 4.490 4.320 0.005 0.000 0.250 27 A C 0.075 177.933 177.584 0.456 0.000 1.078 27 A CA 0.271 52.494 52.037 0.309 0.000 0.761 27 A CB -0.530 18.588 19.000 0.196 0.000 1.012 27 A HN 1.002 nan 8.150 nan 0.000 0.500 28 H N 0.018 119.177 119.070 0.149 0.000 3.014 28 H HA 0.679 5.238 4.556 0.005 0.000 0.337 28 H C -1.258 174.137 175.328 0.112 0.000 1.320 28 H CA -0.228 55.916 56.048 0.159 0.000 1.128 28 H CB 0.938 30.771 29.762 0.118 0.000 1.862 28 H HN 0.568 nan 8.280 nan 0.000 0.536 29 S N -0.175 115.641 115.700 0.194 0.000 2.509 29 S HA 0.179 4.652 4.470 0.005 0.000 0.297 29 S C 0.772 175.515 174.600 0.238 0.000 1.118 29 S CA -0.478 57.770 58.200 0.080 0.000 1.074 29 S CB 1.771 65.005 63.200 0.057 0.000 1.038 29 S HN 0.687 nan 8.310 nan 0.000 0.498 30 Q N 1.880 121.717 119.800 0.061 0.000 2.049 30 Q HA 0.058 4.401 4.340 0.005 0.000 0.198 30 Q C 0.123 176.241 176.000 0.197 0.000 0.971 30 Q CA 1.002 56.862 55.803 0.095 0.000 0.833 30 Q CB -0.018 28.595 28.738 -0.209 0.000 0.896 30 Q HN 0.570 nan 8.270 nan 0.000 0.434 31 V N 1.754 121.684 119.914 0.027 0.000 2.461 31 V HA 0.263 4.386 4.120 0.005 0.000 0.275 31 V C 0.023 176.005 176.094 -0.185 0.000 1.047 31 V CA -0.616 61.659 62.300 -0.043 0.000 0.955 31 V CB 0.868 32.654 31.823 -0.063 0.000 0.988 31 V HN 0.243 nan 8.190 nan 0.000 0.471 32 A N 5.138 127.688 122.820 -0.450 0.000 2.462 32 A HA 0.364 4.686 4.320 0.005 0.000 0.243 32 A C 0.330 177.755 177.584 -0.264 0.000 1.076 32 A CA -0.309 51.338 52.037 -0.650 0.000 0.773 32 A CB 0.024 18.597 19.000 -0.713 0.000 1.010 32 A HN 0.895 nan 8.150 nan 0.000 0.493 33 E N 2.091 122.176 120.200 -0.192 0.000 2.113 33 E HA 0.512 4.865 4.350 0.005 0.000 0.273 33 E C 0.574 177.127 176.600 -0.079 0.000 0.924 33 E CA -0.130 56.210 56.400 -0.101 0.000 0.764 33 E CB 1.073 30.733 29.700 -0.065 0.000 1.104 33 E HN 1.402 nan 8.360 nan 0.000 0.406 34 G N 2.527 111.289 108.800 -0.063 0.000 2.804 34 G HA2 -0.193 3.770 3.960 0.005 0.000 0.230 34 G HA3 -0.193 3.770 3.960 0.005 0.000 0.230 34 G C 0.363 175.234 174.900 -0.048 0.000 1.386 34 G CA -0.635 44.437 45.100 -0.046 0.000 0.875 34 G HN 0.766 nan 8.290 nan 0.000 0.557 35 G N -0.270 108.513 108.800 -0.029 0.000 2.494 35 G HA2 0.677 4.640 3.960 0.005 0.000 0.270 35 G HA3 0.677 4.640 3.960 0.005 0.000 0.270 35 G C -2.160 172.738 174.900 -0.003 0.000 1.423 35 G CA -0.179 44.911 45.100 -0.017 0.000 1.055 35 G HN 0.749 nan 8.290 nan 0.000 0.536 36 P HA 0.191 nan 4.420 nan 0.000 0.265 36 P C -0.487 176.851 177.300 0.064 0.000 1.187 36 P CA 0.512 63.645 63.100 0.055 0.000 0.766 36 P CB 0.553 32.312 31.700 0.098 0.000 0.820 37 K N 0.887 121.332 120.400 0.075 0.000 2.443 37 K HA 0.525 4.848 4.320 0.005 0.000 0.251 37 K C -1.207 175.436 176.600 0.072 0.000 0.972 37 K CA -1.104 55.208 56.287 0.042 0.000 0.833 37 K CB 2.135 34.641 32.500 0.010 0.000 1.317 37 K HN 0.023 nan 8.250 nan 0.000 0.441 38 V N 2.686 122.599 119.914 -0.001 0.000 2.334 38 V HA 0.163 4.286 4.120 0.005 0.000 0.267 38 V C -0.340 175.698 176.094 -0.094 0.000 1.040 38 V CA -0.756 61.526 62.300 -0.030 0.000 0.866 38 V CB 1.096 32.849 31.823 -0.115 0.000 1.019 38 V HN 0.411 nan 8.190 nan 0.000 0.468 39 V N 5.404 125.248 119.914 -0.117 0.000 2.383 39 V HA 0.352 4.475 4.120 0.005 0.000 0.275 39 V C 0.207 176.066 176.094 -0.392 0.000 1.036 39 V CA -0.571 61.577 62.300 -0.254 0.000 0.889 39 V CB 1.290 32.996 31.823 -0.196 0.000 0.985 39 V HN 0.879 nan 8.190 nan 0.000 0.459 40 E N 4.467 124.362 120.200 -0.509 0.000 2.151 40 E HA 0.616 4.969 4.350 0.005 0.000 0.275 40 E C -1.406 174.830 176.600 -0.608 0.000 0.936 40 E CA -0.272 55.893 56.400 -0.391 0.000 0.777 40 E CB 1.774 31.340 29.700 -0.223 0.000 1.108 40 E HN 0.538 nan 8.360 nan 0.000 0.401 41 F N 0.469 120.372 119.950 -0.079 0.000 2.577 41 F HA 0.466 4.995 4.527 0.005 0.000 0.318 41 F C 0.226 176.008 175.800 -0.031 0.000 1.065 41 F CA -0.751 57.210 58.000 -0.066 0.000 0.929 41 F CB 2.395 41.353 39.000 -0.070 0.000 1.237 41 F HN 0.157 nan 8.300 nan 0.000 0.468 42 T N 3.250 117.916 114.554 0.187 0.000 2.848 42 T HA 0.652 5.005 4.350 0.005 0.000 0.285 42 T C -0.646 174.130 174.700 0.126 0.000 0.995 42 T CA -0.666 61.508 62.100 0.124 0.000 0.970 42 T CB 1.290 70.204 68.868 0.076 0.000 0.976 42 T HN 0.398 nan 8.240 nan 0.000 0.441 43 M N 2.672 122.342 119.600 0.117 0.000 2.393 43 M HA 0.529 5.012 4.480 0.005 0.000 0.299 43 M C -1.120 175.257 176.300 0.129 0.000 1.103 43 M CA -1.028 54.350 55.300 0.130 0.000 0.910 43 M CB 2.567 35.256 32.600 0.147 0.000 1.659 43 M HN 0.250 nan 8.290 nan 0.000 0.445 44 V N 3.815 123.795 119.914 0.110 0.000 2.472 44 V HA 0.476 4.598 4.120 0.005 0.000 0.290 44 V C -0.103 176.027 176.094 0.061 0.000 1.037 44 V CA -0.669 61.679 62.300 0.079 0.000 0.908 44 V CB 1.814 33.672 31.823 0.058 0.000 0.985 44 V HN 0.692 nan 8.190 nan 0.000 0.454 45 I N 4.144 124.718 120.570 0.006 0.000 2.395 45 I HA 0.309 4.482 4.170 0.005 0.000 0.289 45 I C 0.328 176.381 176.117 -0.107 0.000 1.023 45 I CA 0.087 61.313 61.300 -0.123 0.000 1.350 45 I CB 0.689 38.518 38.000 -0.285 0.000 1.409 45 I HN 0.639 nan 8.210 nan 0.000 0.507 46 E N 6.110 126.238 120.200 -0.119 0.000 2.176 46 E HA 0.344 4.697 4.350 0.005 0.000 0.267 46 E C -1.115 175.422 176.600 -0.105 0.000 0.893 46 E CA -0.686 55.669 56.400 -0.075 0.000 0.761 46 E CB 1.711 31.391 29.700 -0.034 0.000 1.133 46 E HN 0.502 nan 8.360 nan 0.000 0.409 47 E N 3.490 123.655 120.200 -0.058 0.000 2.146 47 E HA 0.273 4.625 4.350 0.005 0.000 0.282 47 E C -0.687 175.911 176.600 -0.004 0.000 0.989 47 E CA -0.439 55.942 56.400 -0.032 0.000 0.799 47 E CB 0.969 30.684 29.700 0.026 0.000 1.088 47 E HN 0.348 nan 8.360 nan 0.000 0.397 48 K N 1.432 121.821 120.400 -0.019 0.000 2.578 48 K HA 0.371 4.694 4.320 0.005 0.000 0.269 48 K C -1.135 175.406 176.600 -0.099 0.000 0.941 48 K CA -1.081 55.185 56.287 -0.035 0.000 0.847 48 K CB 1.353 33.830 32.500 -0.039 0.000 1.397 48 K HN 0.055 nan 8.250 nan 0.000 0.422 49 K N 2.528 122.830 120.400 -0.163 0.000 2.379 49 K HA 0.277 4.600 4.320 0.005 0.000 0.284 49 K C 0.049 176.534 176.600 -0.192 0.000 1.044 49 K CA -0.303 55.816 56.287 -0.280 0.000 0.974 49 K CB 0.268 32.575 32.500 -0.322 0.000 0.962 49 K HN 0.595 nan 8.250 nan 0.000 0.474 50 I N -0.946 119.494 120.570 -0.216 0.000 2.740 50 I HA 0.452 4.625 4.170 0.005 0.000 0.303 50 I C -0.551 175.431 176.117 -0.226 0.000 1.044 50 I CA -1.315 59.875 61.300 -0.182 0.000 1.064 50 I CB 1.832 39.741 38.000 -0.153 0.000 1.249 50 I HN 0.078 nan 8.210 nan 0.000 0.433 51 V N 5.482 125.288 119.914 -0.180 0.000 2.439 51 V HA 0.283 4.406 4.120 0.005 0.000 0.282 51 V C 0.890 176.860 176.094 -0.206 0.000 1.039 51 V CA -0.310 61.875 62.300 -0.191 0.000 0.913 51 V CB 1.431 33.178 31.823 -0.127 0.000 0.983 51 V HN 0.841 nan 8.190 nan 0.000 0.460 52 I N 0.258 120.656 120.570 -0.287 0.000 4.139 52 I HA 0.458 4.631 4.170 0.005 0.000 0.335 52 I C 0.172 176.182 176.117 -0.178 0.000 1.327 52 I CA -0.088 61.041 61.300 -0.284 0.000 1.112 52 I CB 0.589 38.271 38.000 -0.530 0.000 1.058 52 I HN 0.664 nan 8.210 nan 0.000 0.396 53 D N -0.217 120.098 120.400 -0.141 0.000 2.752 53 D HA 0.100 4.743 4.640 0.005 0.000 0.313 53 D C -0.041 176.239 176.300 -0.032 0.000 1.225 53 D CA -0.219 53.756 54.000 -0.041 0.000 0.976 53 D CB 0.298 41.129 40.800 0.052 0.000 1.443 53 D HN 0.031 nan 8.370 nan 0.000 0.515 54 D N -1.044 119.353 120.400 -0.004 0.000 2.349 54 D HA 0.124 4.766 4.640 0.005 0.000 0.224 54 D C 0.945 177.250 176.300 0.008 0.000 1.029 54 D CA 0.347 54.346 54.000 -0.002 0.000 0.879 54 D CB -0.259 40.544 40.800 0.005 0.000 0.906 54 D HN 0.429 nan 8.370 nan 0.000 0.528 55 A N -0.261 122.570 122.820 0.019 0.000 2.465 55 A HA 0.593 4.915 4.320 0.005 0.000 0.255 55 A C 1.717 179.312 177.584 0.018 0.000 1.274 55 A CA 0.163 52.222 52.037 0.037 0.000 0.920 55 A CB -0.350 18.705 19.000 0.091 0.000 1.033 55 A HN 0.439 nan 8.150 nan 0.000 0.516 56 G N -0.279 108.510 108.800 -0.019 0.000 2.160 56 G HA2 -0.237 3.726 3.960 0.005 0.000 0.251 56 G HA3 -0.237 3.726 3.960 0.005 0.000 0.251 56 G C 0.302 175.160 174.900 -0.071 0.000 1.008 56 G CA 0.431 45.505 45.100 -0.043 0.000 0.724 56 G HN 0.595 nan 8.290 nan 0.000 0.514 57 T N 1.075 115.563 114.554 -0.110 0.000 2.853 57 T HA 0.393 4.745 4.350 0.005 0.000 0.298 57 T C 0.415 174.951 174.700 -0.274 0.000 0.978 57 T CA 0.443 62.419 62.100 -0.206 0.000 1.152 57 T CB 1.202 69.813 68.868 -0.429 0.000 0.914 57 T HN 0.442 nan 8.240 nan 0.000 0.539 58 E N 1.716 121.783 120.200 -0.221 0.000 2.204 58 E HA 0.542 4.895 4.350 0.005 0.000 0.276 58 E C -0.848 175.581 176.600 -0.285 0.000 0.974 58 E CA -0.746 55.509 56.400 -0.241 0.000 0.815 58 E CB 1.617 31.219 29.700 -0.163 0.000 1.119 58 E HN 0.266 nan 8.360 nan 0.000 0.393 59 V N 2.850 122.542 119.914 -0.371 0.000 2.604 59 V HA 0.122 4.245 4.120 0.005 0.000 0.305 59 V C -0.382 175.556 176.094 -0.260 0.000 1.043 59 V CA -0.823 61.271 62.300 -0.345 0.000 0.888 59 V CB 1.737 33.134 31.823 -0.711 0.000 0.995 59 V HN 0.708 nan 8.190 nan 0.000 0.429 60 H N 3.635 122.645 119.070 -0.101 0.000 3.205 60 H HA 0.361 4.920 4.556 0.005 0.000 0.262 60 H C 0.507 175.757 175.328 -0.129 0.000 1.333 60 H CA 0.168 56.169 56.048 -0.078 0.000 1.499 60 H CB 0.757 30.507 29.762 -0.020 0.000 1.609 60 H HN 0.792 nan 8.280 nan 0.000 0.498 61 A N 4.205 126.981 122.820 -0.074 0.000 2.407 61 A HA 0.376 4.698 4.320 0.005 0.000 0.248 61 A C 0.439 177.958 177.584 -0.107 0.000 1.082 61 A CA -0.241 51.755 52.037 -0.068 0.000 0.785 61 A CB 0.405 19.373 19.000 -0.053 0.000 1.020 61 A HN 0.718 nan 8.150 nan 0.000 0.489 62 M N 2.106 121.611 119.600 -0.158 0.000 2.022 62 M HA 0.479 4.962 4.480 0.005 0.000 0.298 62 M C -0.344 175.790 176.300 -0.276 0.000 0.909 62 M CA 0.023 55.169 55.300 -0.258 0.000 0.914 62 M CB 1.783 34.179 32.600 -0.340 0.000 1.486 62 M HN 0.733 nan 8.290 nan 0.000 0.415 63 A N 3.261 125.927 122.820 -0.256 0.000 2.311 63 A HA 0.765 5.088 4.320 0.005 0.000 0.306 63 A C -0.939 176.565 177.584 -0.133 0.000 1.189 63 A CA -0.532 51.420 52.037 -0.142 0.000 0.791 63 A CB 0.465 19.439 19.000 -0.042 0.000 1.172 63 A HN 0.671 nan 8.150 nan 0.000 0.481 64 F N 2.247 122.202 119.950 0.009 0.000 2.578 64 F HA 0.109 4.639 4.527 0.004 0.000 0.381 64 F C 1.471 177.305 175.800 0.058 0.000 1.069 64 F CA 1.366 59.393 58.000 0.044 0.000 1.231 64 F CB 0.145 39.236 39.000 0.153 0.000 1.086 64 F HN 0.839 nan 8.300 nan 0.000 0.564 65 N N 1.923 120.760 118.700 0.227 0.000 2.753 65 N HA -0.228 4.515 4.740 0.005 0.000 0.251 65 N C 0.979 176.556 175.510 0.111 0.000 1.097 65 N CA 1.449 54.594 53.050 0.158 0.000 0.786 65 N CB -1.090 37.504 38.487 0.178 0.000 1.137 65 N HN 1.123 nan 8.380 nan 0.000 0.566 66 G N -2.713 106.133 108.800 0.078 0.000 2.179 66 G HA2 -0.283 3.679 3.960 0.005 0.000 0.260 66 G HA3 -0.283 3.679 3.960 0.005 0.000 0.260 66 G C 0.116 175.048 174.900 0.053 0.000 0.977 66 G CA 1.328 46.455 45.100 0.046 0.000 0.641 66 G HN 1.352 nan 8.290 nan 0.000 0.533 67 T N -2.483 112.124 114.554 0.087 0.000 2.908 67 T HA 0.727 5.080 4.350 0.005 0.000 0.290 67 T C -0.624 174.128 174.700 0.086 0.000 1.034 67 T CA -0.492 61.658 62.100 0.083 0.000 1.010 67 T CB 2.987 71.917 68.868 0.103 0.000 1.068 67 T HN 0.853 nan 8.240 nan 0.000 0.481 68 V N 3.869 123.819 119.914 0.059 0.000 2.376 68 V HA 0.471 4.594 4.120 0.005 0.000 0.287 68 V C -2.142 173.947 176.094 -0.007 0.000 1.015 68 V CA -1.835 60.492 62.300 0.045 0.000 0.834 68 V CB 1.247 33.118 31.823 0.080 0.000 1.001 68 V HN 0.836 nan 8.190 nan 0.000 0.428 69 P HA 0.243 nan 4.420 nan 0.000 0.276 69 P C 0.398 177.771 177.300 0.121 0.000 1.261 69 P CA 0.001 63.104 63.100 0.004 0.000 0.800 69 P CB 0.961 32.618 31.700 -0.071 0.000 1.066 70 G N 0.820 109.736 108.800 0.194 0.000 2.614 70 G HA2 0.251 4.214 3.960 0.005 0.000 0.239 70 G HA3 0.251 4.214 3.960 0.005 0.000 0.239 70 G C -2.250 172.838 174.900 0.312 0.000 1.240 70 G CA -0.796 44.491 45.100 0.312 0.000 0.842 70 G HN 0.421 nan 8.290 nan 0.000 0.584 71 P HA 0.114 nan 4.420 nan 0.000 0.272 71 P C -0.362 177.055 177.300 0.194 0.000 1.230 71 P CA -0.560 62.697 63.100 0.263 0.000 0.788 71 P CB 1.100 32.923 31.700 0.204 0.000 0.949 72 L N 2.550 123.831 121.223 0.097 0.000 2.319 72 L HA 0.287 4.630 4.340 0.005 0.000 0.280 72 L C 0.177 177.024 176.870 -0.039 0.000 1.099 72 L CA 0.154 54.915 54.840 -0.131 0.000 0.828 72 L CB -0.109 41.787 42.059 -0.270 0.000 1.150 72 L HN 0.291 nan 8.230 nan 0.000 0.442 73 M N 5.098 124.620 119.600 -0.131 0.000 2.238 73 M HA 0.467 4.950 4.480 0.005 0.000 0.350 73 M C -1.065 175.202 176.300 -0.054 0.000 1.138 73 M CA -0.657 54.465 55.300 -0.297 0.000 1.040 73 M CB 1.784 33.858 32.600 -0.876 0.000 1.639 73 M HN 0.281 nan 8.290 nan 0.000 0.451 74 V N 4.520 124.607 119.914 0.288 0.000 2.487 74 V HA 0.721 4.844 4.120 0.005 0.000 0.298 74 V C -0.288 175.929 176.094 0.206 0.000 1.028 74 V CA -0.688 61.646 62.300 0.056 0.000 0.860 74 V CB 1.675 33.272 31.823 -0.376 0.000 0.991 74 V HN 0.754 nan 8.190 nan 0.000 0.427 75 V N 1.941 121.876 119.914 0.035 0.000 3.156 75 V HA 0.741 4.863 4.120 0.005 0.000 0.310 75 V C -1.057 174.955 176.094 -0.136 0.000 1.234 75 V CA -0.864 61.464 62.300 0.047 0.000 1.065 75 V CB 2.303 34.158 31.823 0.054 0.000 1.088 75 V HN 0.822 nan 8.190 nan 0.000 0.451 76 H N -0.239 118.862 119.070 0.052 0.000 2.616 76 H HA 0.566 5.124 4.556 0.004 0.000 0.353 76 H C -0.173 175.162 175.328 0.012 0.000 1.170 76 H CA -0.251 55.825 56.048 0.047 0.000 1.212 76 H CB 1.339 31.125 29.762 0.041 0.000 1.653 76 H HN 0.915 nan 8.280 nan 0.000 0.537 77 Q N 1.288 121.178 119.800 0.151 0.000 2.283 77 Q HA -0.109 4.233 4.340 0.005 0.000 0.301 77 Q C -0.354 175.656 176.000 0.017 0.000 1.063 77 Q CA 0.649 56.495 55.803 0.070 0.000 0.952 77 Q CB 0.153 28.945 28.738 0.090 0.000 1.166 77 Q HN 0.735 nan 8.270 nan 0.000 0.381 78 D N 1.547 121.902 120.400 -0.075 0.000 3.028 78 D HA -0.171 4.471 4.640 0.005 0.000 0.207 78 D C -0.812 175.366 176.300 -0.202 0.000 1.100 78 D CA 1.145 55.051 54.000 -0.158 0.000 0.995 78 D CB -0.614 40.139 40.800 -0.078 0.000 1.108 78 D HN 0.604 nan 8.370 nan 0.000 0.421 79 D N -0.659 119.662 120.400 -0.130 0.000 2.371 79 D HA 0.242 4.885 4.640 0.005 0.000 0.242 79 D C 0.434 176.545 176.300 -0.316 0.000 1.218 79 D CA 0.272 54.217 54.000 -0.091 0.000 0.945 79 D CB 0.262 41.060 40.800 -0.004 0.000 1.137 79 D HN 0.041 nan 8.370 nan 0.000 0.464 80 Y N -0.061 120.132 120.300 -0.178 0.000 2.360 80 Y HA 0.388 4.941 4.550 0.005 0.000 0.337 80 Y C 0.226 175.900 175.900 -0.376 0.000 1.039 80 Y CA -0.816 57.105 58.100 -0.298 0.000 1.109 80 Y CB 1.248 39.581 38.460 -0.212 0.000 1.201 80 Y HN 0.111 nan 8.280 nan 0.000 0.458 81 L N 3.412 124.288 121.223 -0.578 0.000 2.264 81 L HA 0.459 4.802 4.340 0.005 0.000 0.289 81 L C -0.536 176.104 176.870 -0.382 0.000 1.044 81 L CA -0.353 54.176 54.840 -0.518 0.000 0.807 81 L CB 0.885 42.422 42.059 -0.871 0.000 1.192 81 L HN 0.738 nan 8.230 nan 0.000 0.425 82 E N 5.258 125.379 120.200 -0.132 0.000 2.207 82 E HA 0.276 4.629 4.350 0.005 0.000 0.250 82 E C -1.592 175.027 176.600 0.032 0.000 0.890 82 E CA -0.785 55.578 56.400 -0.062 0.000 0.749 82 E CB 1.401 31.057 29.700 -0.073 0.000 1.193 82 E HN 0.509 nan 8.360 nan 0.000 0.423 83 L N 4.039 125.310 121.223 0.080 0.000 2.282 83 L HA 0.443 4.786 4.340 0.005 0.000 0.288 83 L C -0.713 176.225 176.870 0.114 0.000 1.033 83 L CA 0.018 54.946 54.840 0.146 0.000 0.807 83 L CB 1.735 43.922 42.059 0.213 0.000 1.209 83 L HN 0.343 nan 8.230 nan 0.000 0.423 84 T N 6.550 121.163 114.554 0.099 0.000 2.728 84 T HA 0.469 4.822 4.350 0.005 0.000 0.296 84 T C -0.608 174.152 174.700 0.100 0.000 0.940 84 T CA -0.057 62.093 62.100 0.083 0.000 1.013 84 T CB 0.535 69.438 68.868 0.058 0.000 0.912 84 T HN 0.464 nan 8.240 nan 0.000 0.484 85 L N 5.599 126.885 121.223 0.106 0.000 2.313 85 L HA 0.679 5.021 4.340 0.005 0.000 0.283 85 L C -1.147 175.787 176.870 0.108 0.000 1.013 85 L CA -0.518 54.397 54.840 0.125 0.000 0.816 85 L CB 0.901 43.051 42.059 0.152 0.000 1.236 85 L HN 0.603 nan 8.230 nan 0.000 0.419 86 I N 4.451 125.082 120.570 0.102 0.000 2.465 86 I HA 0.404 4.577 4.170 0.005 0.000 0.291 86 I C -0.646 175.516 176.117 0.076 0.000 1.014 86 I CA -0.582 60.766 61.300 0.080 0.000 1.093 86 I CB 1.867 39.906 38.000 0.066 0.000 1.267 86 I HN 0.544 nan 8.210 nan 0.000 0.431 87 N N 7.932 126.679 118.700 0.079 0.000 2.626 87 N HA 0.442 5.185 4.740 0.005 0.000 0.242 87 N C -2.787 172.766 175.510 0.073 0.000 1.005 87 N CA -2.172 50.931 53.050 0.087 0.000 0.905 87 N CB 1.361 39.931 38.487 0.138 0.000 1.128 87 N HN 0.119 nan 8.380 nan 0.000 0.512 88 P HA 0.063 nan 4.420 nan 0.000 0.269 88 P C 0.519 177.849 177.300 0.051 0.000 1.215 88 P CA -0.002 63.127 63.100 0.047 0.000 0.780 88 P CB 0.534 32.257 31.700 0.038 0.000 0.898 89 E N 0.282 120.507 120.200 0.043 0.000 2.409 89 E HA -0.155 4.197 4.350 0.005 0.000 0.198 89 E C 0.771 177.395 176.600 0.040 0.000 1.024 89 E CA 1.368 57.792 56.400 0.040 0.000 0.861 89 E CB -0.835 28.885 29.700 0.033 0.000 0.788 89 E HN 0.469 nan 8.360 nan 0.000 0.521 90 T N -1.471 113.107 114.554 0.040 0.000 3.023 90 T HA -0.020 4.333 4.350 0.005 0.000 0.266 90 T C 0.906 175.635 174.700 0.048 0.000 1.093 90 T CA 0.011 62.134 62.100 0.039 0.000 1.129 90 T CB -0.224 68.664 68.868 0.033 0.000 0.899 90 T HN -0.028 nan 8.240 nan 0.000 0.491 91 N N 1.305 120.041 118.700 0.059 0.000 2.399 91 N HA 0.200 4.943 4.740 0.005 0.000 0.250 91 N C 0.956 176.511 175.510 0.075 0.000 1.272 91 N CA 0.159 53.258 53.050 0.081 0.000 0.928 91 N CB 1.132 39.691 38.487 0.120 0.000 1.158 91 N HN 0.193 nan 8.380 nan 0.000 0.463 92 T N -0.474 114.128 114.554 0.080 0.000 2.975 92 T HA 0.349 4.702 4.350 0.005 0.000 0.257 92 T C 0.222 174.946 174.700 0.041 0.000 1.003 92 T CA 0.005 62.139 62.100 0.057 0.000 0.932 92 T CB 0.048 68.949 68.868 0.054 0.000 1.087 92 T HN 0.249 nan 8.240 nan 0.000 0.512 93 L N 1.824 123.063 121.223 0.026 0.000 2.330 93 L HA 0.626 4.969 4.340 0.005 0.000 0.271 93 L C 0.206 176.933 176.870 -0.239 0.000 1.013 93 L CA -1.174 53.610 54.840 -0.093 0.000 0.816 93 L CB 1.734 43.696 42.059 -0.162 0.000 1.287 93 L HN 0.157 nan 8.230 nan 0.000 0.435 94 M N 2.468 121.946 119.600 -0.204 0.000 2.233 94 M HA 0.268 4.751 4.480 0.005 0.000 0.350 94 M C -0.993 175.062 176.300 -0.409 0.000 1.176 94 M CA 0.475 55.664 55.300 -0.185 0.000 1.150 94 M CB 0.223 32.772 32.600 -0.084 0.000 1.530 94 M HN 0.559 nan 8.290 nan 0.000 0.459 95 H N 2.685 121.773 119.070 0.031 0.000 2.949 95 H HA 0.583 5.142 4.556 0.004 0.000 0.356 95 H C -0.934 174.402 175.328 0.013 0.000 1.212 95 H CA -0.684 55.365 56.048 0.002 0.000 1.136 95 H CB 1.871 31.640 29.762 0.012 0.000 1.869 95 H HN 0.786 nan 8.280 nan 0.000 0.556 96 N N 0.321 119.121 118.700 0.167 0.000 3.439 96 N HA 0.401 5.143 4.740 0.005 0.000 0.313 96 N C -1.449 174.182 175.510 0.201 0.000 1.598 96 N CA -0.725 52.411 53.050 0.144 0.000 0.830 96 N CB 1.841 40.371 38.487 0.072 0.000 1.849 96 N HN 0.621 nan 8.380 nan 0.000 0.598 97 I N -0.685 119.950 120.570 0.107 0.000 2.607 97 I HA 0.397 4.570 4.170 0.005 0.000 0.290 97 I C -1.835 174.192 176.117 -0.151 0.000 1.129 97 I CA -0.507 60.785 61.300 -0.015 0.000 1.042 97 I CB 1.847 39.730 38.000 -0.195 0.000 1.242 97 I HN 0.394 nan 8.210 nan 0.000 0.421 98 D N 7.311 127.537 120.400 -0.290 0.000 2.408 98 D HA 0.380 5.023 4.640 0.005 0.000 0.243 98 D C -1.221 174.852 176.300 -0.379 0.000 1.075 98 D CA 0.267 54.101 54.000 -0.277 0.000 0.832 98 D CB 1.458 42.057 40.800 -0.334 0.000 1.162 98 D HN 0.175 nan 8.370 nan 0.000 0.515 99 F N 1.291 121.098 119.950 -0.238 0.000 2.404 99 F HA 0.218 4.747 4.527 0.004 0.000 0.354 99 F C 1.927 177.623 175.800 -0.174 0.000 1.122 99 F CA -0.492 57.346 58.000 -0.271 0.000 1.080 99 F CB 1.090 39.727 39.000 -0.605 0.000 1.131 99 F HN 0.489 nan 8.300 nan 0.000 0.471 100 H N 1.921 121.006 119.070 0.025 0.000 2.489 100 H HA -0.110 4.449 4.556 0.006 0.000 0.293 100 H C 1.923 177.204 175.328 -0.078 0.000 1.066 100 H CA 0.602 56.686 56.048 0.062 0.000 1.305 100 H CB 0.437 30.339 29.762 0.234 0.000 1.386 100 H HN 0.771 nan 8.280 nan 0.000 0.551 101 A N 1.148 123.802 122.820 -0.277 0.000 2.066 101 A HA 0.189 4.512 4.320 0.005 0.000 0.218 101 A C 1.479 178.693 177.584 -0.616 0.000 1.157 101 A CA 0.658 52.114 52.037 -0.969 0.000 0.670 101 A CB -0.115 18.317 19.000 -0.947 0.000 0.804 101 A HN 0.336 nan 8.150 nan 0.000 0.453 102 A N -0.946 121.462 122.820 -0.686 0.000 2.264 102 A HA 0.622 4.945 4.320 0.005 0.000 0.304 102 A C -0.020 177.398 177.584 -0.278 0.000 1.100 102 A CA -0.109 51.508 52.037 -0.699 0.000 0.839 102 A CB 0.455 18.746 19.000 -1.182 0.000 1.121 102 A HN 0.184 nan 8.150 nan 0.000 0.496 103 T N 0.273 114.734 114.554 -0.155 0.000 2.840 103 T HA 0.685 5.038 4.350 0.005 0.000 0.287 103 T C -0.046 174.632 174.700 -0.037 0.000 0.991 103 T CA 0.467 62.526 62.100 -0.069 0.000 0.964 103 T CB 1.069 69.917 68.868 -0.033 0.000 0.954 103 T HN 2.229 nan 8.240 nan 0.000 0.438 104 G N 1.740 110.524 108.800 -0.028 0.000 2.539 104 G HA2 0.419 4.382 3.960 0.005 0.000 0.686 104 G HA3 0.419 4.382 3.960 0.005 0.000 0.686 104 G C 0.172 175.068 174.900 -0.006 0.000 1.258 104 G CA -0.246 44.850 45.100 -0.007 0.000 0.846 104 G HN 1.840 nan 8.290 nan 0.000 0.647 105 A N -0.221 122.603 122.820 0.006 0.000 2.640 105 A HA 0.081 4.404 4.320 0.005 0.000 0.300 105 A C 1.587 179.176 177.584 0.008 0.000 1.499 105 A CA 1.657 53.701 52.037 0.012 0.000 0.759 105 A CB -1.837 17.176 19.000 0.021 0.000 1.048 105 A HN 2.579 nan 8.150 nan 0.000 0.450 106 L N -4.146 117.080 121.223 0.004 0.000 4.232 106 L HA -0.299 4.044 4.340 0.005 0.000 0.415 106 L C 1.640 178.507 176.870 -0.005 0.000 1.168 106 L CA 0.931 55.775 54.840 0.006 0.000 0.966 106 L CB -1.795 40.275 42.059 0.018 0.000 2.052 106 L HN 2.413 nan 8.230 nan 0.000 0.887 107 G N -2.174 106.612 108.800 -0.023 0.000 2.176 107 G HA2 0.129 4.092 3.960 0.005 0.000 0.232 107 G HA3 0.129 4.092 3.960 0.005 0.000 0.232 107 G C 0.987 175.869 174.900 -0.030 0.000 0.986 107 G CA 0.421 45.492 45.100 -0.048 0.000 0.643 107 G HN 1.643 nan 8.290 nan 0.000 0.522 108 G N -1.438 107.364 108.800 0.004 0.000 2.336 108 G HA2 0.181 4.144 3.960 0.005 0.000 0.194 108 G HA3 0.181 4.144 3.960 0.005 0.000 0.194 108 G C 1.857 176.787 174.900 0.050 0.000 0.999 108 G CA 1.126 46.260 45.100 0.057 0.000 0.669 108 G HN 1.773 nan 8.290 nan 0.000 0.482 109 G N 0.967 109.778 108.800 0.019 0.000 2.442 109 G HA2 0.193 4.155 3.960 0.005 0.000 0.219 109 G HA3 0.193 4.155 3.960 0.005 0.000 0.219 109 G C 1.765 176.683 174.900 0.030 0.000 1.141 109 G CA 1.866 46.978 45.100 0.021 0.000 0.763 109 G HN 1.443 nan 8.290 nan 0.000 0.554 110 G N 0.309 109.125 108.800 0.028 0.000 2.471 110 G HA2 -0.009 3.953 3.960 0.005 0.000 0.219 110 G HA3 -0.009 3.953 3.960 0.005 0.000 0.219 110 G C 1.485 176.405 174.900 0.033 0.000 1.125 110 G CA 0.413 45.529 45.100 0.027 0.000 0.775 110 G HN 0.453 nan 8.290 nan 0.000 0.548 111 L N 0.595 121.844 121.223 0.043 0.000 2.693 111 L HA 0.201 4.544 4.340 0.005 0.000 0.235 111 L C 1.585 178.491 176.870 0.060 0.000 1.127 111 L CA 0.822 55.692 54.840 0.050 0.000 0.914 111 L CB 0.585 42.678 42.059 0.057 0.000 1.193 111 L HN 0.265 nan 8.230 nan 0.000 0.502 112 T N -5.128 109.465 114.554 0.064 0.000 3.337 112 T HA 0.198 4.551 4.350 0.005 0.000 0.299 112 T C 0.288 175.033 174.700 0.075 0.000 0.998 112 T CA -0.436 61.712 62.100 0.079 0.000 0.948 112 T CB -0.041 68.888 68.868 0.102 0.000 1.170 112 T HN 0.058 nan 8.240 nan 0.000 0.508 113 E N 2.759 122.991 120.200 0.054 0.000 2.238 113 E HA 0.288 4.641 4.350 0.005 0.000 0.264 113 E C 0.003 176.632 176.600 0.049 0.000 1.136 113 E CA -0.126 56.300 56.400 0.043 0.000 0.929 113 E CB 0.192 29.906 29.700 0.023 0.000 1.010 113 E HN 0.711 nan 8.360 nan 0.000 0.440 114 I N 0.640 121.250 120.570 0.067 0.000 2.389 114 I HA 0.372 4.545 4.170 0.005 0.000 0.288 114 I C -0.358 175.799 176.117 0.067 0.000 0.999 114 I CA -1.035 60.307 61.300 0.071 0.000 1.129 114 I CB 1.317 39.372 38.000 0.092 0.000 1.288 114 I HN 0.142 nan 8.210 nan 0.000 0.444 115 N N 6.311 125.039 118.700 0.046 0.000 2.399 115 N HA 0.312 5.054 4.740 0.005 0.000 0.250 115 N C -2.577 172.969 175.510 0.060 0.000 1.272 115 N CA -1.003 52.070 53.050 0.038 0.000 0.928 115 N CB 0.228 38.730 38.487 0.025 0.000 1.158 115 N HN 0.454 nan 8.380 nan 0.000 0.463 116 P HA 0.003 nan 4.420 nan 0.000 0.262 116 P C 0.566 177.896 177.300 0.051 0.000 1.182 116 P CA 1.061 64.201 63.100 0.066 0.000 0.761 116 P CB 0.356 32.090 31.700 0.057 0.000 0.795 117 G N 1.580 110.411 108.800 0.051 0.000 2.176 117 G HA2 -0.212 3.751 3.960 0.005 0.000 0.253 117 G HA3 -0.212 3.751 3.960 0.005 0.000 0.253 117 G C -0.079 174.846 174.900 0.042 0.000 0.979 117 G CA -0.284 44.841 45.100 0.042 0.000 0.641 117 G HN 0.547 nan 8.290 nan 0.000 0.530 118 E N 0.041 120.271 120.200 0.050 0.000 2.244 118 E HA 0.618 4.971 4.350 0.005 0.000 0.266 118 E C 0.129 176.765 176.600 0.058 0.000 0.914 118 E CA -0.807 55.623 56.400 0.050 0.000 0.794 118 E CB 1.505 31.234 29.700 0.048 0.000 1.210 118 E HN 0.500 nan 8.360 nan 0.000 0.414 119 K N -0.187 120.246 120.400 0.054 0.000 2.395 119 K HA 0.740 5.063 4.320 0.005 0.000 0.245 119 K C -0.855 175.781 176.600 0.060 0.000 1.017 119 K CA -0.731 55.592 56.287 0.061 0.000 0.852 119 K CB 2.356 34.888 32.500 0.054 0.000 1.311 119 K HN 0.389 nan 8.250 nan 0.000 0.452 120 T N 0.149 114.744 114.554 0.068 0.000 2.853 120 T HA 0.529 4.882 4.350 0.005 0.000 0.311 120 T C -1.770 172.972 174.700 0.071 0.000 1.307 120 T CA -0.825 61.316 62.100 0.067 0.000 1.019 120 T CB 0.983 69.896 68.868 0.076 0.000 1.264 120 T HN 0.578 nan 8.240 nan 0.000 0.497 121 I N 3.666 124.274 120.570 0.063 0.000 2.439 121 I HA 0.508 4.681 4.170 0.005 0.000 0.285 121 I C -1.154 175.006 176.117 0.070 0.000 1.021 121 I CA -0.917 60.421 61.300 0.062 0.000 1.091 121 I CB 1.852 39.874 38.000 0.036 0.000 1.242 121 I HN 0.401 nan 8.210 nan 0.000 0.439 122 L N 7.310 128.592 121.223 0.099 0.000 2.322 122 L HA 0.598 4.940 4.340 0.005 0.000 0.281 122 L C -0.494 176.433 176.870 0.095 0.000 1.014 122 L CA -0.151 54.761 54.840 0.120 0.000 0.815 122 L CB 1.436 43.611 42.059 0.193 0.000 1.247 122 L HN 0.583 nan 8.230 nan 0.000 0.421 123 R N 4.602 125.152 120.500 0.083 0.000 2.562 123 R HA 0.665 5.008 4.340 0.005 0.000 0.298 123 R C -1.749 174.633 176.300 0.137 0.000 0.961 123 R CA -0.577 55.546 56.100 0.039 0.000 0.881 123 R CB 1.248 31.553 30.300 0.009 0.000 1.159 123 R HN 0.665 nan 8.270 nan 0.000 0.450 124 F N 0.654 120.577 119.950 -0.045 0.000 2.599 124 F HA 0.506 5.036 4.527 0.005 0.000 0.311 124 F C -1.235 174.509 175.800 -0.092 0.000 1.076 124 F CA -1.237 56.725 58.000 -0.063 0.000 0.937 124 F CB 1.313 40.213 39.000 -0.168 0.000 1.282 124 F HN 0.280 nan 8.300 nan 0.000 0.460 125 K N 2.206 122.585 120.400 -0.035 0.000 2.258 125 K HA 0.682 5.005 4.320 0.005 0.000 0.284 125 K C -0.531 175.947 176.600 -0.203 0.000 1.051 125 K CA -0.572 55.444 56.287 -0.451 0.000 0.923 125 K CB 1.241 33.448 32.500 -0.489 0.000 1.046 125 K HN 0.941 nan 8.250 nan 0.000 0.474 126 A N 3.872 126.494 122.820 -0.331 0.000 2.922 126 A HA 0.095 4.418 4.320 0.005 0.000 0.298 126 A C 0.973 178.491 177.584 -0.110 0.000 1.588 126 A CA -0.411 51.544 52.037 -0.135 0.000 1.288 126 A CB -0.490 18.402 19.000 -0.179 0.000 1.130 126 A HN 0.922 nan 8.150 nan 0.000 0.557 127 T N -1.066 113.443 114.554 -0.076 0.000 3.067 127 T HA 0.112 4.465 4.350 0.005 0.000 0.261 127 T C 0.617 175.322 174.700 0.008 0.000 1.110 127 T CA 0.821 62.891 62.100 -0.050 0.000 1.113 127 T CB -0.174 68.671 68.868 -0.037 0.000 0.917 127 T HN 0.518 nan 8.240 nan 0.000 0.499 128 K N 2.369 122.792 120.400 0.038 0.000 2.397 128 K HA 0.469 4.792 4.320 0.005 0.000 0.253 128 K C -3.097 173.647 176.600 0.239 0.000 0.932 128 K CA -2.497 53.876 56.287 0.142 0.000 0.795 128 K CB 2.313 34.941 32.500 0.213 0.000 1.159 128 K HN 0.036 nan 8.250 nan 0.000 0.424 129 P HA 0.286 nan 4.420 nan 0.000 0.280 129 P C -0.307 177.029 177.300 0.060 0.000 1.244 129 P CA -0.031 63.223 63.100 0.257 0.000 0.784 129 P CB 1.483 33.361 31.700 0.296 0.000 0.913 130 G N 1.114 109.832 108.800 -0.137 0.000 2.320 130 G HA2 0.358 4.321 3.960 0.005 0.000 0.297 130 G HA3 0.358 4.321 3.960 0.005 0.000 0.297 130 G C -1.151 173.372 174.900 -0.630 0.000 1.344 130 G CA -0.438 44.018 45.100 -1.074 0.000 0.851 130 G HN 0.478 nan 8.290 nan 0.000 0.567 131 V N -1.976 117.470 119.914 -0.779 0.000 2.539 131 V HA 0.926 5.049 4.120 0.005 0.000 0.292 131 V C -0.568 175.281 176.094 -0.409 0.000 1.045 131 V CA -0.901 61.210 62.300 -0.315 0.000 0.945 131 V CB 0.889 32.594 31.823 -0.197 0.000 0.993 131 V HN 0.726 nan 8.190 nan 0.000 0.464 132 F N 1.491 121.401 119.950 -0.067 0.000 2.591 132 F HA 0.622 5.151 4.527 0.004 0.000 0.309 132 F C 0.075 175.861 175.800 -0.024 0.000 1.098 132 F CA -1.038 56.966 58.000 0.008 0.000 0.937 132 F CB 2.239 41.282 39.000 0.071 0.000 1.250 132 F HN 0.423 nan 8.300 nan 0.000 0.447 133 V N 2.702 122.689 119.914 0.121 0.000 2.843 133 V HA 0.070 4.192 4.120 0.005 0.000 0.305 133 V C -0.719 175.246 176.094 -0.215 0.000 1.065 133 V CA -0.029 62.186 62.300 -0.141 0.000 1.116 133 V CB 0.593 32.272 31.823 -0.240 0.000 0.968 133 V HN 0.639 nan 8.190 nan 0.000 0.487 134 Y N 2.700 122.836 120.300 -0.274 0.000 2.536 134 Y HA 0.872 5.425 4.550 0.004 0.000 0.347 134 Y C -0.562 175.171 175.900 -0.278 0.000 1.000 134 Y CA -1.438 56.383 58.100 -0.466 0.000 1.051 134 Y CB 1.481 39.478 38.460 -0.772 0.000 1.259 134 Y HN 0.856 nan 8.280 nan 0.000 0.468 135 H N -0.129 118.899 119.070 -0.070 0.000 3.042 135 H HA 0.494 5.052 4.556 0.004 0.000 0.346 135 H C -1.494 173.984 175.328 0.249 0.000 1.294 135 H CA -1.500 54.629 56.048 0.134 0.000 1.141 135 H CB 0.765 30.547 29.762 0.035 0.000 1.872 135 H HN 1.133 nan 8.280 nan 0.000 0.541 136 C N 1.850 121.472 119.300 0.537 0.000 2.652 136 C HA 0.745 5.208 4.460 0.005 0.000 0.412 136 C C 0.700 175.885 174.990 0.324 0.000 1.294 136 C CA 0.748 59.980 59.018 0.357 0.000 2.127 136 C CB -1.067 26.829 27.740 0.260 0.000 2.691 136 C HN 1.003 nan 8.230 nan 0.000 0.615 137 A N 6.416 129.326 122.820 0.150 0.000 3.277 137 A HA 0.505 4.828 4.320 0.005 0.000 0.281 137 A C -2.961 174.635 177.584 0.020 0.000 1.179 137 A CA -0.647 51.474 52.037 0.141 0.000 0.879 137 A CB 0.222 19.339 19.000 0.195 0.000 1.374 137 A HN 0.698 nan 8.150 nan 0.000 0.590 138 P HA 0.376 nan 4.420 nan 0.000 0.276 138 P C -2.693 174.591 177.300 -0.026 0.000 1.243 138 P CA -1.112 61.919 63.100 -0.115 0.000 0.768 138 P CB 0.234 31.757 31.700 -0.295 0.000 0.856 139 P HA -0.016 nan 4.420 nan 0.000 0.261 139 P C 1.146 178.465 177.300 0.031 0.000 1.173 139 P CA 1.508 64.622 63.100 0.024 0.000 0.760 139 P CB -0.017 31.692 31.700 0.015 0.000 0.783 140 G N 2.884 111.715 108.800 0.053 0.000 2.205 140 G HA2 -0.312 3.650 3.960 0.005 0.000 0.261 140 G HA3 -0.312 3.650 3.960 0.005 0.000 0.261 140 G C 0.443 175.415 174.900 0.120 0.000 0.980 140 G CA 0.313 45.451 45.100 0.063 0.000 0.632 140 G HN 0.531 nan 8.290 nan 0.000 0.533 141 M N 0.466 120.162 119.600 0.161 0.000 3.017 141 M HA 0.280 4.763 4.480 0.005 0.000 0.423 141 M C 1.639 178.143 176.300 0.341 0.000 1.395 141 M CA -0.224 55.278 55.300 0.337 0.000 0.816 141 M CB 1.201 34.070 32.600 0.450 0.000 1.440 141 M HN 0.020 nan 8.290 nan 0.000 0.506 142 V N 1.760 121.802 119.914 0.213 0.000 2.223 142 V HA -0.138 3.984 4.120 0.005 0.000 0.244 142 V C -0.499 175.720 176.094 0.208 0.000 1.045 142 V CA 2.025 64.439 62.300 0.190 0.000 1.000 142 V CB -1.568 30.348 31.823 0.154 0.000 0.635 142 V HN 0.342 nan 8.190 nan 0.000 0.445 143 P HA -0.196 nan 4.420 nan 0.000 0.218 143 P C 1.423 178.841 177.300 0.197 0.000 1.149 143 P CA 1.616 64.784 63.100 0.114 0.000 0.817 143 P CB -0.172 31.554 31.700 0.043 0.000 0.785 144 W N 1.247 122.598 121.300 0.085 0.000 2.358 144 W HA -0.158 4.504 4.660 0.004 0.000 0.303 144 W C 2.474 179.073 176.519 0.134 0.000 1.208 144 W CA 1.591 58.985 57.345 0.081 0.000 1.274 144 W CB -1.276 28.273 29.460 0.149 0.000 1.138 144 W HN 0.081 nan 8.180 nan 0.000 0.515 145 H N -1.247 117.830 119.070 0.012 0.000 2.353 145 H HA -0.140 4.419 4.556 0.005 0.000 0.300 145 H C 2.178 177.463 175.328 -0.072 0.000 1.090 145 H CA 2.018 57.984 56.048 -0.137 0.000 1.327 145 H CB -0.421 29.346 29.762 0.007 0.000 1.383 145 H HN 0.028 nan 8.280 nan 0.000 0.508 146 V N 1.184 121.169 119.914 0.118 0.000 2.307 146 V HA -0.177 3.946 4.120 0.005 0.000 0.245 146 V C 2.651 178.745 176.094 -0.001 0.000 1.045 146 V CA 1.608 63.931 62.300 0.038 0.000 1.024 146 V CB -0.380 31.408 31.823 -0.058 0.000 0.651 146 V HN 0.379 nan 8.190 nan 0.000 0.449 147 V N -2.830 117.107 119.914 0.038 0.000 3.573 147 V HA 0.117 4.239 4.120 0.005 0.000 0.270 147 V C 1.588 177.773 176.094 0.151 0.000 1.221 147 V CA 1.313 63.668 62.300 0.092 0.000 1.163 147 V CB -0.131 31.841 31.823 0.248 0.000 0.847 147 V HN 0.406 nan 8.190 nan 0.000 0.468 148 S N 0.882 116.600 115.700 0.031 0.000 2.605 148 S HA 0.474 4.947 4.470 0.005 0.000 0.217 148 S C 1.565 176.221 174.600 0.092 0.000 0.958 148 S CA 0.672 58.892 58.200 0.034 0.000 0.919 148 S CB 0.268 63.273 63.200 -0.324 0.000 0.780 148 S HN 1.333 nan 8.310 nan 0.000 0.507 149 G N 1.544 110.365 108.800 0.034 0.000 2.144 149 G HA2 -0.242 3.721 3.960 0.005 0.000 0.218 149 G HA3 -0.242 3.721 3.960 0.005 0.000 0.218 149 G C 0.160 175.059 174.900 -0.003 0.000 0.988 149 G CA -0.012 45.089 45.100 0.003 0.000 0.659 149 G HN 0.477 nan 8.290 nan 0.000 0.522 150 M N 1.626 121.216 119.600 -0.017 0.000 3.561 150 M HA 0.425 4.907 4.480 0.005 0.000 0.230 150 M C 0.229 176.686 176.300 0.261 0.000 1.387 150 M CA 0.007 55.293 55.300 -0.023 0.000 1.570 150 M CB -0.553 31.946 32.600 -0.169 0.000 1.057 150 M HN 0.564 nan 8.290 nan 0.000 0.607 151 N N 0.018 118.876 118.700 0.263 0.000 2.598 151 N HA 0.862 5.604 4.740 0.005 0.000 0.263 151 N C -0.856 174.551 175.510 -0.170 0.000 1.254 151 N CA -0.865 52.250 53.050 0.108 0.000 0.863 151 N CB 1.434 39.934 38.487 0.020 0.000 1.586 151 N HN 0.190 nan 8.380 nan 0.000 0.491 152 G N -0.707 107.608 108.800 -0.808 0.000 2.772 152 G HA2 0.897 4.860 3.960 0.005 0.000 0.284 152 G HA3 0.897 4.860 3.960 0.005 0.000 0.284 152 G C -1.747 172.590 174.900 -0.939 0.000 1.217 152 G CA -0.323 44.243 45.100 -0.889 0.000 0.831 152 G HN 1.053 nan 8.290 nan 0.000 0.523 153 A N -0.996 121.362 122.820 -0.771 0.000 2.609 153 A HA 0.823 5.146 4.320 0.005 0.000 0.291 153 A C -1.010 176.528 177.584 -0.076 0.000 1.096 153 A CA -0.210 51.595 52.037 -0.386 0.000 0.684 153 A CB 1.259 19.989 19.000 -0.450 0.000 1.282 153 A HN 1.865 nan 8.150 nan 0.000 0.412 154 I N -1.798 118.820 120.570 0.080 0.000 3.002 154 I HA 0.861 5.034 4.170 0.005 0.000 0.310 154 I C -0.706 175.436 176.117 0.042 0.000 1.087 154 I CA -1.142 60.200 61.300 0.071 0.000 1.017 154 I CB 2.227 40.337 38.000 0.184 0.000 1.226 154 I HN 0.781 nan 8.210 nan 0.000 0.443 155 M N 4.559 124.155 119.600 -0.006 0.000 2.253 155 M HA 0.566 5.049 4.480 0.005 0.000 0.314 155 M C -1.883 174.453 176.300 0.059 0.000 1.019 155 M CA -0.695 54.623 55.300 0.029 0.000 0.932 155 M CB 1.870 34.441 32.600 -0.048 0.000 1.606 155 M HN 0.539 nan 8.290 nan 0.000 0.430 156 V N 6.771 126.782 119.914 0.160 0.000 2.275 156 V HA 0.345 4.467 4.120 0.005 0.000 0.272 156 V C -0.099 176.115 176.094 0.199 0.000 1.028 156 V CA -0.574 61.803 62.300 0.129 0.000 0.810 156 V CB 0.802 32.728 31.823 0.172 0.000 1.043 156 V HN 0.827 nan 8.190 nan 0.000 0.453 157 L N 7.076 128.310 121.223 0.019 0.000 2.417 157 L HA 0.369 4.711 4.340 0.005 0.000 0.268 157 L C -2.052 174.898 176.870 0.132 0.000 1.158 157 L CA -1.617 53.234 54.840 0.019 0.000 0.819 157 L CB 1.154 43.078 42.059 -0.225 0.000 1.112 157 L HN 0.362 nan 8.230 nan 0.000 0.458 158 P HA 0.064 nan 4.420 nan 0.000 0.269 158 P C 0.026 177.462 177.300 0.227 0.000 1.209 158 P CA -0.134 63.060 63.100 0.157 0.000 0.776 158 P CB 0.467 32.229 31.700 0.104 0.000 0.876 159 R N 1.570 122.172 120.500 0.170 0.000 2.159 159 R HA -0.121 4.221 4.340 0.005 0.000 0.237 159 R C 0.758 177.085 176.300 0.046 0.000 1.131 159 R CA 1.152 57.309 56.100 0.096 0.000 0.982 159 R CB -0.164 30.152 30.300 0.028 0.000 0.868 159 R HN 0.543 nan 8.270 nan 0.000 0.453 160 E N 0.337 120.593 120.200 0.094 0.000 2.394 160 E HA 0.160 4.513 4.350 0.005 0.000 0.191 160 E C 0.711 177.382 176.600 0.119 0.000 1.044 160 E CA 0.235 56.705 56.400 0.116 0.000 0.939 160 E CB 0.384 30.186 29.700 0.170 0.000 1.089 160 E HN 0.413 nan 8.360 nan 0.000 0.456 161 G N 0.970 109.809 108.800 0.065 0.000 2.782 161 G HA2 -0.283 3.680 3.960 0.005 0.000 0.228 161 G HA3 -0.283 3.680 3.960 0.005 0.000 0.228 161 G C -0.220 174.559 174.900 -0.202 0.000 1.372 161 G CA -0.572 44.484 45.100 -0.074 0.000 0.862 161 G HN 0.201 nan 8.290 nan 0.000 0.547 162 L N 0.442 121.451 121.223 -0.357 0.000 2.452 162 L HA 0.600 4.943 4.340 0.005 0.000 0.267 162 L C 0.704 177.264 176.870 -0.517 0.000 1.188 162 L CA -0.287 54.291 54.840 -0.437 0.000 0.821 162 L CB 0.817 42.605 42.059 -0.452 0.000 1.102 162 L HN 0.698 nan 8.230 nan 0.000 0.470 163 H N -1.264 117.729 119.070 -0.128 0.000 2.928 163 H HA 0.280 4.839 4.556 0.005 0.000 0.371 163 H C -0.861 174.430 175.328 -0.063 0.000 1.186 163 H CA -0.947 55.039 56.048 -0.102 0.000 1.134 163 H CB 1.405 31.133 29.762 -0.057 0.000 1.824 163 H HN 0.631 nan 8.280 nan 0.000 0.554 164 D N 0.019 120.370 120.400 -0.081 0.000 2.440 164 D HA 0.104 4.747 4.640 0.005 0.000 0.269 164 D C 1.592 177.908 176.300 0.027 0.000 1.249 164 D CA -0.256 53.657 54.000 -0.145 0.000 1.055 164 D CB 0.021 40.670 40.800 -0.251 0.000 1.104 164 D HN 0.664 nan 8.370 nan 0.000 0.561 165 G N -1.286 107.533 108.800 0.031 0.000 2.535 165 G HA2 -0.213 3.749 3.960 0.005 0.000 0.218 165 G HA3 -0.213 3.749 3.960 0.005 0.000 0.218 165 G C 1.012 175.930 174.900 0.031 0.000 1.122 165 G CA 0.294 45.419 45.100 0.042 0.000 0.769 165 G HN 0.472 nan 8.290 nan 0.000 0.549 166 K N -0.585 119.830 120.400 0.025 0.000 2.373 166 K HA 0.312 4.634 4.320 0.005 0.000 0.202 166 K C 1.446 178.051 176.600 0.009 0.000 1.025 166 K CA 0.278 56.573 56.287 0.014 0.000 1.115 166 K CB 0.789 33.297 32.500 0.013 0.000 0.858 166 K HN 0.200 nan 8.250 nan 0.000 0.525 167 G N 2.336 111.149 108.800 0.021 0.000 2.162 167 G HA2 -0.254 3.709 3.960 0.005 0.000 0.260 167 G HA3 -0.254 3.709 3.960 0.005 0.000 0.260 167 G C -0.259 174.722 174.900 0.135 0.000 0.976 167 G CA 0.026 45.126 45.100 -0.001 0.000 0.655 167 G HN 0.114 nan 8.290 nan 0.000 0.533 168 K N 0.770 121.227 120.400 0.095 0.000 2.322 168 K HA 0.605 4.928 4.320 0.005 0.000 0.283 168 K C 0.774 177.387 176.600 0.021 0.000 1.042 168 K CA 0.261 56.586 56.287 0.062 0.000 0.958 168 K CB 1.180 33.674 32.500 -0.010 0.000 0.984 168 K HN 0.774 nan 8.250 nan 0.000 0.473 169 A N 4.148 126.939 122.820 -0.047 0.000 2.540 169 A HA 0.166 4.489 4.320 0.005 0.000 0.239 169 A C -0.034 177.347 177.584 -0.339 0.000 1.061 169 A CA -0.070 51.758 52.037 -0.348 0.000 0.758 169 A CB -0.159 18.679 19.000 -0.269 0.000 0.991 169 A HN 0.669 nan 8.150 nan 0.000 0.502 170 L N 2.970 123.921 121.223 -0.452 0.000 2.316 170 L HA 0.389 4.732 4.340 0.005 0.000 0.280 170 L C -0.277 176.468 176.870 -0.208 0.000 1.006 170 L CA -0.173 54.382 54.840 -0.476 0.000 0.836 170 L CB 1.906 43.439 42.059 -0.877 0.000 1.221 170 L HN 0.708 nan 8.230 nan 0.000 0.418 171 T N 1.906 116.458 114.554 -0.003 0.000 2.791 171 T HA 0.431 4.784 4.350 0.005 0.000 0.288 171 T C -0.530 174.297 174.700 0.211 0.000 0.999 171 T CA -0.474 61.615 62.100 -0.019 0.000 0.952 171 T CB 0.505 69.312 68.868 -0.102 0.000 0.938 171 T HN 0.282 nan 8.240 nan 0.000 0.444 172 Y N 0.697 121.142 120.300 0.243 0.000 2.307 172 Y HA 0.500 5.052 4.550 0.004 0.000 0.324 172 Y C 0.782 176.676 175.900 -0.010 0.000 1.238 172 Y CA -1.136 56.993 58.100 0.049 0.000 1.280 172 Y CB 0.550 38.983 38.460 -0.044 0.000 1.248 172 Y HN 0.421 nan 8.280 nan 0.000 0.508 173 D N 0.743 121.216 120.400 0.122 0.000 2.240 173 D HA -0.009 4.633 4.640 0.005 0.000 0.206 173 D C 0.073 176.436 176.300 0.105 0.000 0.963 173 D CA 1.063 55.102 54.000 0.065 0.000 0.863 173 D CB 0.319 41.142 40.800 0.038 0.000 0.973 173 D HN 0.737 nan 8.370 nan 0.000 0.501 174 K N -0.211 120.279 120.400 0.150 0.000 2.555 174 K HA 0.575 4.898 4.320 0.005 0.000 0.279 174 K C -1.499 175.073 176.600 -0.047 0.000 0.986 174 K CA -0.838 55.483 56.287 0.056 0.000 0.880 174 K CB 2.428 34.877 32.500 -0.085 0.000 1.474 174 K HN -0.079 nan 8.250 nan 0.000 0.433 175 I N 1.344 121.789 120.570 -0.209 0.000 2.619 175 I HA 0.471 4.643 4.170 0.005 0.000 0.292 175 I C -1.900 174.004 176.117 -0.356 0.000 1.100 175 I CA -0.857 60.255 61.300 -0.313 0.000 1.043 175 I CB 1.547 39.342 38.000 -0.341 0.000 1.239 175 I HN 0.692 nan 8.210 nan 0.000 0.420 176 Y N 6.128 126.398 120.300 -0.051 0.000 2.485 176 Y HA 0.429 4.982 4.550 0.004 0.000 0.345 176 Y C -1.044 174.839 175.900 -0.028 0.000 0.998 176 Y CA -0.490 57.559 58.100 -0.084 0.000 1.059 176 Y CB 1.744 40.118 38.460 -0.143 0.000 1.234 176 Y HN 0.433 nan 8.280 nan 0.000 0.461 177 Y N 2.415 122.708 120.300 -0.012 0.000 2.356 177 Y HA 0.642 5.194 4.550 0.005 0.000 0.334 177 Y C -1.420 174.374 175.900 -0.178 0.000 0.958 177 Y CA -1.832 56.217 58.100 -0.084 0.000 1.196 177 Y CB 0.740 39.160 38.460 -0.067 0.000 1.137 177 Y HN 0.343 nan 8.280 nan 0.000 0.485 178 V N 6.596 126.220 119.914 -0.484 0.000 2.333 178 V HA 0.528 4.651 4.120 0.005 0.000 0.274 178 V C 0.562 176.061 176.094 -0.991 0.000 1.028 178 V CA -0.401 61.419 62.300 -0.800 0.000 0.851 178 V CB 0.966 32.267 31.823 -0.870 0.000 1.000 178 V HN 0.992 nan 8.190 nan 0.000 0.456 179 G N 3.580 111.774 108.800 -1.010 0.000 2.319 179 G HA2 0.529 4.492 3.960 0.005 0.000 0.308 179 G HA3 0.529 4.492 3.960 0.005 0.000 0.308 179 G C -0.519 174.199 174.900 -0.303 0.000 1.117 179 G CA -0.324 44.388 45.100 -0.647 0.000 0.903 179 G HN 0.710 nan 8.290 nan 0.000 0.436 180 E N 1.391 121.506 120.200 -0.142 0.000 2.175 180 E HA 0.422 4.775 4.350 0.005 0.000 0.278 180 E C -0.786 175.782 176.600 -0.054 0.000 0.969 180 E CA -0.691 55.761 56.400 0.087 0.000 0.796 180 E CB 1.249 31.152 29.700 0.338 0.000 1.104 180 E HN 0.332 nan 8.360 nan 0.000 0.395 181 Q N 3.655 123.358 119.800 -0.161 0.000 2.310 181 Q HA 0.194 4.537 4.340 0.005 0.000 0.270 181 Q C -1.752 173.982 176.000 -0.444 0.000 1.025 181 Q CA -0.840 54.733 55.803 -0.384 0.000 0.772 181 Q CB 1.298 29.638 28.738 -0.663 0.000 1.253 181 Q HN 0.559 nan 8.270 nan 0.000 0.450 182 D N 3.321 123.510 120.400 -0.353 0.000 2.295 182 D HA 0.265 4.908 4.640 0.005 0.000 0.248 182 D C -0.777 175.269 176.300 -0.424 0.000 1.154 182 D CA -0.075 53.728 54.000 -0.328 0.000 0.857 182 D CB 0.380 41.089 40.800 -0.152 0.000 1.117 182 D HN 0.207 nan 8.370 nan 0.000 0.468 183 F N 1.042 120.809 119.950 -0.306 0.000 2.507 183 F HA 0.374 4.904 4.527 0.005 0.000 0.327 183 F C -0.421 175.115 175.800 -0.440 0.000 1.068 183 F CA -1.099 56.771 58.000 -0.216 0.000 0.965 183 F CB 1.585 40.486 39.000 -0.165 0.000 1.192 183 F HN 0.197 nan 8.300 nan 0.000 0.476 184 Y N 1.538 122.015 120.300 0.295 0.000 2.705 184 Y HA 0.476 5.028 4.550 0.005 0.000 0.355 184 Y C -0.678 175.340 175.900 0.197 0.000 1.039 184 Y CA -0.916 57.309 58.100 0.208 0.000 1.233 184 Y CB 0.986 39.532 38.460 0.143 0.000 1.103 184 Y HN 0.131 nan 8.280 nan 0.000 0.624 185 V N 4.220 124.312 119.914 0.296 0.000 2.406 185 V HA 0.333 4.456 4.120 0.005 0.000 0.272 185 V C -2.162 174.175 176.094 0.405 0.000 1.043 185 V CA -2.368 60.096 62.300 0.275 0.000 0.915 185 V CB 1.151 33.009 31.823 0.058 0.000 0.988 185 V HN 0.374 nan 8.190 nan 0.000 0.466 186 P HA 0.237 nan 4.420 nan 0.000 0.267 186 P C -0.397 177.068 177.300 0.274 0.000 1.200 186 P CA 0.049 63.328 63.100 0.299 0.000 0.772 186 P CB 0.564 32.469 31.700 0.341 0.000 0.855 187 R N 1.349 121.923 120.500 0.124 0.000 2.854 187 R HA 0.390 4.732 4.340 0.005 0.000 0.271 187 R C -0.058 176.241 176.300 -0.001 0.000 0.996 187 R CA -0.867 55.223 56.100 -0.017 0.000 0.961 187 R CB 1.051 31.249 30.300 -0.171 0.000 1.182 187 R HN 0.491 nan 8.270 nan 0.000 0.479 188 D N -0.426 119.953 120.400 -0.035 0.000 2.433 188 D HA -0.053 4.590 4.640 0.005 0.000 0.255 188 D C 0.567 176.845 176.300 -0.037 0.000 1.226 188 D CA -0.533 53.451 54.000 -0.026 0.000 1.015 188 D CB 0.438 41.218 40.800 -0.034 0.000 1.091 188 D HN 0.647 nan 8.370 nan 0.000 0.527 189 E N -0.951 119.234 120.200 -0.026 0.000 2.478 189 E HA -0.133 4.220 4.350 0.005 0.000 0.198 189 E C 0.308 176.886 176.600 -0.037 0.000 1.046 189 E CA 0.352 56.736 56.400 -0.027 0.000 0.870 189 E CB -0.452 29.238 29.700 -0.016 0.000 0.818 189 E HN 0.258 nan 8.360 nan 0.000 0.527 190 N N 0.513 119.185 118.700 -0.046 0.000 2.280 190 N HA 0.065 4.807 4.740 0.005 0.000 0.192 190 N C 1.002 176.467 175.510 -0.075 0.000 1.109 190 N CA 0.819 53.839 53.050 -0.050 0.000 0.855 190 N CB 1.197 39.659 38.487 -0.042 0.000 0.974 190 N HN 0.435 nan 8.380 nan 0.000 0.482 191 G N 0.728 109.467 108.800 -0.102 0.000 2.176 191 G HA2 -0.298 3.665 3.960 0.005 0.000 0.253 191 G HA3 -0.298 3.665 3.960 0.005 0.000 0.253 191 G C -0.011 174.734 174.900 -0.260 0.000 0.979 191 G CA 0.039 45.038 45.100 -0.169 0.000 0.641 191 G HN 0.272 nan 8.290 nan 0.000 0.530 192 K N 0.267 120.560 120.400 -0.178 0.000 2.276 192 K HA 0.535 4.858 4.320 0.005 0.000 0.283 192 K C 0.248 176.757 176.600 -0.151 0.000 1.044 192 K CA -0.563 55.632 56.287 -0.154 0.000 0.944 192 K CB 0.353 32.818 32.500 -0.057 0.000 1.012 192 K HN 0.291 nan 8.250 nan 0.000 0.472 193 Y N 2.083 122.395 120.300 0.020 0.000 2.610 193 Y HA -0.061 4.492 4.550 0.004 0.000 0.332 193 Y C 0.786 176.684 175.900 -0.002 0.000 1.201 193 Y CA 0.291 58.411 58.100 0.034 0.000 1.465 193 Y CB 0.481 38.970 38.460 0.049 0.000 1.283 193 Y HN 0.296 nan 8.280 nan 0.000 0.563 194 K N 3.854 124.352 120.400 0.163 0.000 2.118 194 K HA 0.354 4.677 4.320 0.005 0.000 0.264 194 K C -0.626 175.918 176.600 -0.092 0.000 1.000 194 K CA -0.791 55.471 56.287 -0.042 0.000 0.929 194 K CB 0.907 33.327 32.500 -0.133 0.000 1.021 194 K HN 0.507 nan 8.250 nan 0.000 0.463 195 K N 1.757 121.995 120.400 -0.270 0.000 2.259 195 K HA 0.397 4.719 4.320 0.005 0.000 0.249 195 K C -1.217 175.136 176.600 -0.412 0.000 0.942 195 K CA -0.744 55.438 56.287 -0.173 0.000 0.816 195 K CB 1.293 33.756 32.500 -0.062 0.000 1.155 195 K HN 0.382 nan 8.250 nan 0.000 0.428 196 Y N 0.076 120.485 120.300 0.182 0.000 2.545 196 Y HA 0.163 4.716 4.550 0.005 0.000 0.348 196 Y C 1.089 177.141 175.900 0.253 0.000 1.002 196 Y CA -0.816 57.390 58.100 0.176 0.000 1.039 196 Y CB 1.889 40.419 38.460 0.117 0.000 1.271 196 Y HN 0.629 nan 8.280 nan 0.000 0.467 197 E N 1.413 121.776 120.200 0.272 0.000 2.072 197 E HA 0.100 4.453 4.350 0.005 0.000 0.190 197 E C 0.050 176.766 176.600 0.193 0.000 0.982 197 E CA 0.954 57.475 56.400 0.201 0.000 0.803 197 E CB 0.231 30.001 29.700 0.117 0.000 0.755 197 E HN 0.539 nan 8.360 nan 0.000 0.453 198 A N 0.563 123.396 122.820 0.021 0.000 2.454 198 A HA 0.382 4.704 4.320 0.005 0.000 0.302 198 A C -2.152 175.151 177.584 -0.470 0.000 1.079 198 A CA -1.431 50.531 52.037 -0.124 0.000 0.731 198 A CB 1.113 20.106 19.000 -0.012 0.000 1.299 198 A HN -0.203 nan 8.150 nan 0.000 0.413 199 P HA -0.131 nan 4.420 nan 0.000 0.215 199 P C 1.590 178.948 177.300 0.096 0.000 1.153 199 P CA 2.194 65.129 63.100 -0.274 0.000 0.853 199 P CB -0.031 31.655 31.700 -0.023 0.000 0.788 200 G N 0.310 109.187 108.800 0.128 0.000 2.432 200 G HA2 -0.232 3.731 3.960 0.005 0.000 0.219 200 G HA3 -0.232 3.731 3.960 0.005 0.000 0.219 200 G C 1.188 176.063 174.900 -0.041 0.000 1.135 200 G CA 0.730 45.880 45.100 0.082 0.000 0.767 200 G HN 0.180 nan 8.290 nan 0.000 0.550 201 D N 0.959 121.326 120.400 -0.055 0.000 2.218 201 D HA -0.037 4.605 4.640 0.005 0.000 0.204 201 D C 2.581 178.751 176.300 -0.217 0.000 0.976 201 D CA 1.123 55.105 54.000 -0.030 0.000 0.853 201 D CB -0.147 40.718 40.800 0.108 0.000 0.939 201 D HN 0.380 nan 8.370 nan 0.000 0.481 202 A N -0.469 122.058 122.820 -0.488 0.000 2.178 202 A HA -0.051 4.272 4.320 0.005 0.000 0.211 202 A C 1.847 179.188 177.584 -0.405 0.000 1.157 202 A CA -0.007 51.463 52.037 -0.945 0.000 0.780 202 A CB -0.507 17.955 19.000 -0.897 0.000 0.828 202 A HN 0.204 nan 8.150 nan 0.000 0.476 203 Y N 1.149 121.199 120.300 -0.417 0.000 2.053 203 Y HA -0.300 4.253 4.550 0.004 0.000 0.277 203 Y C 2.269 177.911 175.900 -0.431 0.000 1.159 203 Y CA 2.589 60.295 58.100 -0.657 0.000 1.125 203 Y CB -0.155 37.759 38.460 -0.911 0.000 0.969 203 Y HN 0.465 nan 8.280 nan 0.000 0.492 204 E N -0.479 119.649 120.200 -0.120 0.000 2.072 204 E HA -0.211 4.142 4.350 0.005 0.000 0.191 204 E C 1.819 178.341 176.600 -0.131 0.000 0.985 204 E CA 1.251 57.595 56.400 -0.092 0.000 0.801 204 E CB -0.157 29.541 29.700 -0.003 0.000 0.750 204 E HN 0.540 nan 8.360 nan 0.000 0.452 205 D N -0.060 120.284 120.400 -0.093 0.000 2.144 205 D HA -0.103 4.539 4.640 0.005 0.000 0.199 205 D C 1.920 178.199 176.300 -0.035 0.000 0.984 205 D CA 1.197 55.188 54.000 -0.015 0.000 0.834 205 D CB -0.329 40.534 40.800 0.105 0.000 0.955 205 D HN 0.099 nan 8.370 nan 0.000 0.465 206 T N 0.369 114.850 114.554 -0.121 0.000 2.812 206 T HA -0.059 4.293 4.350 0.005 0.000 0.264 206 T C 2.269 176.891 174.700 -0.130 0.000 1.042 206 T CA 0.516 62.581 62.100 -0.057 0.000 1.140 206 T CB -0.242 68.620 68.868 -0.011 0.000 0.870 206 T HN -0.033 nan 8.240 nan 0.000 0.445 207 V N 1.769 121.492 119.914 -0.318 0.000 2.392 207 V HA -0.191 3.932 4.120 0.005 0.000 0.249 207 V C 2.516 178.513 176.094 -0.162 0.000 1.059 207 V CA 1.605 63.718 62.300 -0.312 0.000 1.051 207 V CB -0.554 31.000 31.823 -0.448 0.000 0.658 207 V HN 0.452 nan 8.190 nan 0.000 0.455 208 K N 0.001 120.338 120.400 -0.105 0.000 2.063 208 K HA -0.180 4.143 4.320 0.005 0.000 0.208 208 K C 2.024 178.620 176.600 -0.006 0.000 1.048 208 K CA 1.842 58.104 56.287 -0.041 0.000 0.928 208 K CB -0.163 32.329 32.500 -0.012 0.000 0.713 208 K HN 0.378 nan 8.250 nan 0.000 0.442 209 V N 1.362 121.295 119.914 0.032 0.000 2.358 209 V HA -0.260 3.863 4.120 0.005 0.000 0.246 209 V C 2.362 178.504 176.094 0.081 0.000 1.047 209 V CA 1.857 64.228 62.300 0.118 0.000 1.035 209 V CB -0.419 31.541 31.823 0.228 0.000 0.658 209 V HN 0.370 nan 8.190 nan 0.000 0.452 210 M N -0.409 119.117 119.600 -0.123 0.000 2.149 210 M HA -0.210 4.272 4.480 0.005 0.000 0.261 210 M C 2.366 178.516 176.300 -0.251 0.000 1.064 210 M CA 1.911 56.917 55.300 -0.489 0.000 1.102 210 M CB -0.500 31.807 32.600 -0.488 0.000 1.369 210 M HN 0.195 nan 8.290 nan 0.000 0.408 211 R N -0.311 120.115 120.500 -0.124 0.000 2.189 211 R HA -0.080 4.263 4.340 0.005 0.000 0.223 211 R C 2.223 178.514 176.300 -0.016 0.000 1.092 211 R CA 1.698 57.759 56.100 -0.065 0.000 0.989 211 R CB -0.715 29.555 30.300 -0.050 0.000 0.876 211 R HN 0.537 nan 8.270 nan 0.000 0.457 212 T N -1.242 113.322 114.554 0.018 0.000 3.072 212 T HA 0.009 4.361 4.350 0.005 0.000 0.266 212 T C 1.155 175.902 174.700 0.078 0.000 1.127 212 T CA 0.448 62.581 62.100 0.054 0.000 1.107 212 T CB -0.233 68.686 68.868 0.084 0.000 0.910 212 T HN 0.305 nan 8.240 nan 0.000 0.513 213 L N 0.116 121.390 121.223 0.086 0.000 4.179 213 L HA -0.142 4.201 4.340 0.005 0.000 0.418 213 L C -0.413 176.588 176.870 0.218 0.000 1.168 213 L CA 0.659 55.579 54.840 0.132 0.000 0.972 213 L CB -2.827 39.276 42.059 0.073 0.000 2.005 213 L HN 0.379 nan 8.230 nan 0.000 0.935 214 T N 0.355 115.070 114.554 0.268 0.000 2.912 214 T HA 0.456 4.809 4.350 0.005 0.000 0.326 214 T C -2.252 172.544 174.700 0.159 0.000 1.080 214 T CA -1.139 61.066 62.100 0.176 0.000 1.000 214 T CB 1.734 70.664 68.868 0.104 0.000 1.008 214 T HN -0.100 nan 8.240 nan 0.000 0.473 215 P HA 0.132 nan 4.420 nan 0.000 0.269 215 P C 1.198 178.391 177.300 -0.179 0.000 1.209 215 P CA -0.238 62.572 63.100 -0.484 0.000 0.776 215 P CB 0.603 31.994 31.700 -0.515 0.000 0.876 216 T N -1.189 113.305 114.554 -0.101 0.000 3.014 216 T HA -0.012 4.341 4.350 0.005 0.000 0.263 216 T C 0.250 174.820 174.700 -0.217 0.000 1.078 216 T CA 0.979 63.088 62.100 0.015 0.000 1.135 216 T CB -0.550 68.498 68.868 0.300 0.000 0.895 216 T HN 0.476 nan 8.240 nan 0.000 0.480 217 H N -0.753 118.256 119.070 -0.103 0.000 2.806 217 H HA 0.711 5.270 4.556 0.004 0.000 0.367 217 H C -1.465 173.779 175.328 -0.140 0.000 1.136 217 H CA -0.881 55.116 56.048 -0.086 0.000 1.178 217 H CB 2.265 32.019 29.762 -0.014 0.000 1.718 217 H HN 0.024 nan 8.280 nan 0.000 0.540 218 V N 3.236 123.109 119.914 -0.068 0.000 2.482 218 V HA 0.522 4.645 4.120 0.005 0.000 0.295 218 V C -0.539 175.410 176.094 -0.242 0.000 1.026 218 V CA -0.778 61.420 62.300 -0.169 0.000 0.856 218 V CB 1.380 33.088 31.823 -0.191 0.000 1.001 218 V HN 0.682 nan 8.190 nan 0.000 0.424 219 V N 1.314 121.090 119.914 -0.229 0.000 3.040 219 V HA 0.779 4.902 4.120 0.005 0.000 0.312 219 V C -1.217 174.775 176.094 -0.169 0.000 1.115 219 V CA -0.822 61.329 62.300 -0.248 0.000 0.998 219 V CB 2.432 34.226 31.823 -0.048 0.000 1.042 219 V HN 0.429 nan 8.190 nan 0.000 0.433 220 F N 1.479 121.350 119.950 -0.132 0.000 2.421 220 F HA 0.573 5.103 4.527 0.004 0.000 0.337 220 F C 1.270 176.964 175.800 -0.177 0.000 1.105 220 F CA -0.753 57.137 58.000 -0.183 0.000 1.049 220 F CB 0.619 39.514 39.000 -0.175 0.000 1.139 220 F HN 0.939 nan 8.300 nan 0.000 0.479 221 N N 1.405 120.092 118.700 -0.022 0.000 2.708 221 N HA -0.239 4.504 4.740 0.005 0.000 0.249 221 N C 0.981 176.481 175.510 -0.016 0.000 1.097 221 N CA 0.650 53.657 53.050 -0.072 0.000 0.710 221 N CB -0.700 37.730 38.487 -0.094 0.000 1.032 221 N HN 1.172 nan 8.380 nan 0.000 0.551 222 G N -2.097 106.712 108.800 0.015 0.000 2.176 222 G HA2 0.001 3.964 3.960 0.005 0.000 0.253 222 G HA3 0.001 3.964 3.960 0.005 0.000 0.253 222 G C -0.050 174.925 174.900 0.126 0.000 0.979 222 G CA 0.606 45.767 45.100 0.102 0.000 0.641 222 G HN 1.348 nan 8.290 nan 0.000 0.530 223 A N -1.345 121.506 122.820 0.052 0.000 2.599 223 A HA 0.742 5.065 4.320 0.005 0.000 0.294 223 A C -0.160 177.406 177.584 -0.029 0.000 1.055 223 A CA 0.089 52.129 52.037 0.005 0.000 0.683 223 A CB 0.953 19.935 19.000 -0.031 0.000 1.278 223 A HN 1.497 nan 8.150 nan 0.000 0.412 224 V N 1.609 121.504 119.914 -0.033 0.000 2.644 224 V HA 0.358 4.481 4.120 0.005 0.000 0.305 224 V C 1.734 177.786 176.094 -0.069 0.000 1.053 224 V CA 2.098 64.362 62.300 -0.060 0.000 1.186 224 V CB 0.327 32.136 31.823 -0.024 0.000 0.895 224 V HN 2.519 nan 8.190 nan 0.000 0.490 225 G N 3.900 112.639 108.800 -0.103 0.000 2.155 225 G HA2 -0.265 3.698 3.960 0.005 0.000 0.257 225 G HA3 -0.265 3.698 3.960 0.005 0.000 0.257 225 G C 0.989 175.837 174.900 -0.087 0.000 0.983 225 G CA 0.542 45.581 45.100 -0.103 0.000 0.676 225 G HN 1.438 nan 8.290 nan 0.000 0.528 226 A N -0.618 122.161 122.820 -0.068 0.000 2.019 226 A HA 0.324 4.647 4.320 0.005 0.000 0.219 226 A C 1.915 179.454 177.584 -0.076 0.000 1.164 226 A CA 1.624 53.629 52.037 -0.053 0.000 0.644 226 A CB -0.123 18.856 19.000 -0.035 0.000 0.805 226 A HN 0.953 nan 8.150 nan 0.000 0.449 227 L N 0.544 121.708 121.223 -0.098 0.000 3.062 227 L HA 0.196 4.539 4.340 0.005 0.000 0.255 227 L C 0.455 177.207 176.870 -0.196 0.000 1.274 227 L CA 0.011 54.755 54.840 -0.160 0.000 1.047 227 L CB -0.044 41.900 42.059 -0.193 0.000 1.402 227 L HN 0.432 nan 8.230 nan 0.000 0.550 228 T N -4.251 110.188 114.554 -0.190 0.000 2.883 228 T HA 0.804 5.157 4.350 0.005 0.000 0.284 228 T C 0.776 175.453 174.700 -0.039 0.000 1.041 228 T CA 0.052 62.000 62.100 -0.252 0.000 1.007 228 T CB 2.408 70.968 68.868 -0.513 0.000 1.220 228 T HN 0.250 nan 8.240 nan 0.000 0.552 229 G N 1.211 110.076 108.800 0.109 0.000 2.611 229 G HA2 -0.309 3.654 3.960 0.005 0.000 0.301 229 G HA3 -0.309 3.654 3.960 0.005 0.000 0.301 229 G C 0.364 175.307 174.900 0.071 0.000 1.233 229 G CA 0.707 45.869 45.100 0.104 0.000 0.993 229 G HN 0.820 nan 8.290 nan 0.000 0.553 230 D N 1.124 121.552 120.400 0.046 0.000 2.392 230 D HA 0.080 4.723 4.640 0.005 0.000 0.228 230 D C 1.928 178.249 176.300 0.035 0.000 1.003 230 D CA 1.073 55.098 54.000 0.041 0.000 0.917 230 D CB 0.037 40.858 40.800 0.035 0.000 0.890 230 D HN 0.514 nan 8.370 nan 0.000 0.532 231 K N -0.171 120.237 120.400 0.014 0.000 2.478 231 K HA 0.361 4.684 4.320 0.005 0.000 0.205 231 K C 0.165 176.718 176.600 -0.078 0.000 1.033 231 K CA -0.311 55.972 56.287 -0.007 0.000 1.091 231 K CB 1.402 33.894 32.500 -0.015 0.000 0.844 231 K HN -0.054 nan 8.250 nan 0.000 0.507 232 A N 1.300 124.086 122.820 -0.056 0.000 2.483 232 A HA 0.207 4.530 4.320 0.005 0.000 0.238 232 A C 0.324 177.754 177.584 -0.256 0.000 1.070 232 A CA -0.006 51.957 52.037 -0.123 0.000 0.770 232 A CB 0.104 19.120 19.000 0.027 0.000 1.008 232 A HN 0.231 nan 8.150 nan 0.000 0.497 233 M N 1.088 120.329 119.600 -0.598 0.000 2.202 233 M HA 0.363 4.846 4.480 0.005 0.000 0.316 233 M C 0.733 176.822 176.300 -0.351 0.000 1.138 233 M CA 0.345 55.133 55.300 -0.854 0.000 1.151 233 M CB 0.910 32.304 32.600 -2.010 0.000 1.422 233 M HN 0.877 nan 8.290 nan 0.000 0.471 234 T N -1.003 113.556 114.554 0.009 0.000 2.906 234 T HA 0.939 5.292 4.350 0.005 0.000 0.295 234 T C -0.901 173.923 174.700 0.207 0.000 1.075 234 T CA -0.858 61.329 62.100 0.146 0.000 1.005 234 T CB 2.056 71.007 68.868 0.138 0.000 1.136 234 T HN 0.889 nan 8.240 nan 0.000 0.498 235 A N 0.514 123.326 122.820 -0.014 0.000 2.557 235 A HA 0.993 5.316 4.320 0.005 0.000 0.292 235 A C -1.208 176.284 177.584 -0.153 0.000 1.139 235 A CA -0.692 51.258 52.037 -0.145 0.000 0.665 235 A CB 0.835 19.506 19.000 -0.549 0.000 1.285 235 A HN 1.809 nan 8.150 nan 0.000 0.433 236 A N -0.490 122.269 122.820 -0.102 0.000 2.413 236 A HA 0.703 5.026 4.320 0.005 0.000 0.307 236 A C -0.429 177.161 177.584 0.010 0.000 1.087 236 A CA -0.508 51.512 52.037 -0.029 0.000 0.750 236 A CB 0.992 20.001 19.000 0.015 0.000 1.296 236 A HN 1.629 nan 8.150 nan 0.000 0.423 237 V N 1.422 121.370 119.914 0.056 0.000 2.617 237 V HA 0.359 4.482 4.120 0.005 0.000 0.304 237 V C 1.628 177.759 176.094 0.060 0.000 1.040 237 V CA 2.244 64.599 62.300 0.091 0.000 1.149 237 V CB 0.260 32.134 31.823 0.086 0.000 0.914 237 V HN 2.138 nan 8.190 nan 0.000 0.487 238 G N 3.504 112.335 108.800 0.052 0.000 2.217 238 G HA2 -0.233 3.730 3.960 0.005 0.000 0.246 238 G HA3 -0.233 3.730 3.960 0.005 0.000 0.246 238 G C 0.206 175.123 174.900 0.028 0.000 0.990 238 G CA 0.270 45.384 45.100 0.024 0.000 0.627 238 G HN 0.704 nan 8.290 nan 0.000 0.522 239 E N 1.021 121.255 120.200 0.056 0.000 2.354 239 E HA 0.480 4.833 4.350 0.005 0.000 0.269 239 E C 0.073 176.696 176.600 0.039 0.000 1.036 239 E CA -0.346 56.088 56.400 0.057 0.000 0.876 239 E CB 0.361 30.100 29.700 0.065 0.000 1.009 239 E HN 0.326 nan 8.360 nan 0.000 0.416 240 K N 2.454 122.841 120.400 -0.023 0.000 2.240 240 K HA 0.380 4.702 4.320 0.005 0.000 0.271 240 K C -1.172 175.287 176.600 -0.235 0.000 1.018 240 K CA -0.628 55.535 56.287 -0.207 0.000 0.874 240 K CB 1.764 34.178 32.500 -0.143 0.000 1.098 240 K HN 0.169 nan 8.250 nan 0.000 0.458 241 V N 4.158 123.871 119.914 -0.336 0.000 2.588 241 V HA 0.312 4.434 4.120 0.005 0.000 0.304 241 V C -0.926 174.997 176.094 -0.285 0.000 1.042 241 V CA -1.038 61.175 62.300 -0.146 0.000 0.877 241 V CB 1.725 33.653 31.823 0.175 0.000 0.996 241 V HN 0.564 nan 8.190 nan 0.000 0.425 242 L N 6.114 127.183 121.223 -0.257 0.000 2.282 242 L HA 0.625 4.968 4.340 0.005 0.000 0.288 242 L C -0.529 176.317 176.870 -0.041 0.000 1.033 242 L CA 0.223 54.950 54.840 -0.189 0.000 0.807 242 L CB 1.026 42.788 42.059 -0.494 0.000 1.209 242 L HN 0.543 nan 8.230 nan 0.000 0.423 243 I N 6.095 126.719 120.570 0.090 0.000 2.359 243 I HA 0.306 4.478 4.170 0.005 0.000 0.284 243 I C -0.593 175.648 176.117 0.207 0.000 1.018 243 I CA -0.797 60.593 61.300 0.150 0.000 1.173 243 I CB 1.504 39.589 38.000 0.143 0.000 1.326 243 I HN 0.217 nan 8.210 nan 0.000 0.462 244 V N 5.727 125.748 119.914 0.178 0.000 2.498 244 V HA 0.237 4.359 4.120 0.005 0.000 0.279 244 V C -0.377 175.914 176.094 0.327 0.000 1.048 244 V CA -0.316 62.121 62.300 0.229 0.000 0.967 244 V CB 1.121 33.025 31.823 0.135 0.000 0.988 244 V HN 0.642 nan 8.190 nan 0.000 0.473 245 H N 2.604 121.824 119.070 0.250 0.000 2.667 245 H HA 0.668 5.227 4.556 0.005 0.000 0.353 245 H C -0.290 175.149 175.328 0.185 0.000 1.072 245 H CA -0.176 55.995 56.048 0.205 0.000 1.214 245 H CB 1.645 31.555 29.762 0.245 0.000 1.600 245 H HN 0.806 nan 8.280 nan 0.000 0.527 246 S N 4.429 120.312 115.700 0.306 0.000 2.599 246 S HA 0.485 4.958 4.470 0.005 0.000 0.287 246 S C -1.213 173.497 174.600 0.184 0.000 1.105 246 S CA -0.942 57.405 58.200 0.244 0.000 0.899 246 S CB 2.484 65.815 63.200 0.219 0.000 1.100 246 S HN 0.605 nan 8.310 nan 0.000 0.482 247 Q N 0.407 120.269 119.800 0.103 0.000 2.406 247 Q HA 0.483 4.826 4.340 0.005 0.000 0.244 247 Q C 0.046 176.050 176.000 0.007 0.000 0.884 247 Q CA -0.281 55.550 55.803 0.046 0.000 0.813 247 Q CB 1.578 30.344 28.738 0.047 0.000 1.368 247 Q HN 0.976 nan 8.270 nan 0.000 0.439 248 A N 3.063 125.865 122.820 -0.031 0.000 2.119 248 A HA -0.039 4.283 4.320 0.005 0.000 0.216 248 A C 1.215 178.753 177.584 -0.077 0.000 1.152 248 A CA 1.607 53.605 52.037 -0.064 0.000 0.708 248 A CB 0.155 19.079 19.000 -0.126 0.000 0.805 248 A HN 0.609 nan 8.150 nan 0.000 0.460 249 N N -1.805 116.868 118.700 -0.045 0.000 2.266 249 N HA 0.141 4.884 4.740 0.005 0.000 0.217 249 N C 0.146 175.666 175.510 0.016 0.000 1.211 249 N CA 0.015 53.051 53.050 -0.023 0.000 0.881 249 N CB 0.509 38.991 38.487 -0.008 0.000 1.153 249 N HN 0.335 nan 8.380 nan 0.000 0.489 250 R N 0.176 120.683 120.500 0.013 0.000 2.626 250 R HA 0.241 4.584 4.340 0.005 0.000 0.274 250 R C -1.517 174.772 176.300 -0.018 0.000 1.031 250 R CA -0.636 55.478 56.100 0.025 0.000 0.898 250 R CB 0.895 31.226 30.300 0.052 0.000 1.222 250 R HN 0.015 nan 8.270 nan 0.000 0.455 251 D N 1.309 121.697 120.400 -0.021 0.000 2.449 251 D HA 0.074 4.716 4.640 0.005 0.000 0.236 251 D C -0.154 176.058 176.300 -0.146 0.000 1.149 251 D CA 0.908 54.825 54.000 -0.139 0.000 0.878 251 D CB 1.326 42.147 40.800 0.035 0.000 1.198 251 D HN 0.419 nan 8.370 nan 0.000 0.446 252 T N -0.222 114.142 114.554 -0.317 0.000 2.864 252 T HA 0.593 4.946 4.350 0.005 0.000 0.299 252 T C -1.352 173.168 174.700 -0.299 0.000 1.166 252 T CA -0.998 60.970 62.100 -0.219 0.000 1.007 252 T CB 1.033 69.814 68.868 -0.145 0.000 1.219 252 T HN 0.512 nan 8.240 nan 0.000 0.506 253 R N 1.919 122.300 120.500 -0.198 0.000 2.639 253 R HA 0.396 4.739 4.340 0.005 0.000 0.273 253 R C -3.198 172.867 176.300 -0.392 0.000 1.732 253 R CA -1.759 54.244 56.100 -0.161 0.000 1.586 253 R CB 0.694 31.037 30.300 0.072 0.000 1.263 253 R HN 0.311 nan 8.270 nan 0.000 0.615 254 P HA 0.046 nan 4.420 nan 0.000 0.269 254 P C -1.090 175.445 177.300 -1.276 0.000 1.209 254 P CA 0.102 62.561 63.100 -1.069 0.000 0.776 254 P CB 0.458 31.439 31.700 -1.199 0.000 0.876 255 H N 1.104 119.542 119.070 -1.053 0.000 3.042 255 H HA 0.471 5.029 4.556 0.004 0.000 0.345 255 H C -1.664 173.448 175.328 -0.361 0.000 1.052 255 H CA -0.880 54.758 56.048 -0.683 0.000 1.311 255 H CB 0.743 30.363 29.762 -0.237 0.000 1.810 255 H HN 0.178 nan 8.280 nan 0.000 0.505 256 L N 6.918 127.960 121.223 -0.301 0.000 2.282 256 L HA 0.395 4.738 4.340 0.005 0.000 0.287 256 L C -0.914 176.006 176.870 0.083 0.000 1.075 256 L CA -0.097 54.793 54.840 0.082 0.000 0.839 256 L CB -0.152 41.922 42.059 0.024 0.000 1.219 256 L HN 0.623 nan 8.230 nan 0.000 0.434 257 I N 6.504 127.325 120.570 0.418 0.000 2.494 257 I HA 0.274 4.447 4.170 0.005 0.000 0.289 257 I C 1.375 177.666 176.117 0.291 0.000 1.106 257 I CA 0.965 62.512 61.300 0.412 0.000 1.369 257 I CB 0.120 38.332 38.000 0.352 0.000 1.410 257 I HN 0.904 nan 8.210 nan 0.000 0.523 258 G N 4.033 112.932 108.800 0.164 0.000 2.238 258 G HA2 -0.150 3.813 3.960 0.005 0.000 0.217 258 G HA3 -0.150 3.813 3.960 0.005 0.000 0.217 258 G C 0.297 175.320 174.900 0.205 0.000 0.996 258 G CA -0.264 44.884 45.100 0.079 0.000 0.632 258 G HN 0.933 nan 8.290 nan 0.000 0.503 259 G N -1.274 107.545 108.800 0.031 0.000 3.247 259 G HA2 0.758 4.721 3.960 0.005 0.000 0.226 259 G HA3 0.758 4.721 3.960 0.005 0.000 0.226 259 G C -0.879 173.453 174.900 -0.946 0.000 1.220 259 G CA -0.098 44.777 45.100 -0.375 0.000 0.875 259 G HN 0.644 nan 8.290 nan 0.000 0.606 260 H N -2.564 115.969 119.070 -0.894 0.000 2.960 260 H HA 0.552 5.111 4.556 0.004 0.000 0.323 260 H C -0.128 174.925 175.328 -0.459 0.000 1.326 260 H CA -0.157 55.629 56.048 -0.437 0.000 1.124 260 H CB 1.707 31.362 29.762 -0.179 0.000 1.853 260 H HN 0.795 nan 8.280 nan 0.000 0.536 261 G N 0.246 108.991 108.800 -0.090 0.000 2.504 261 G HA2 0.158 4.121 3.960 0.005 0.000 0.326 261 G HA3 0.158 4.121 3.960 0.005 0.000 0.326 261 G C -0.231 174.543 174.900 -0.210 0.000 1.073 261 G CA -0.389 44.470 45.100 -0.401 0.000 1.030 261 G HN 0.575 nan 8.290 nan 0.000 0.448 262 D N 1.207 121.590 120.400 -0.029 0.000 2.117 262 D HA -0.056 4.586 4.640 0.005 0.000 0.197 262 D C -0.089 175.836 176.300 -0.626 0.000 0.987 262 D CA 1.547 55.414 54.000 -0.222 0.000 0.829 262 D CB 0.112 40.868 40.800 -0.073 0.000 0.961 262 D HN 0.504 nan 8.370 nan 0.000 0.460 263 Y N -0.736 119.457 120.300 -0.179 0.000 2.361 263 Y HA 0.469 5.021 4.550 0.004 0.000 0.337 263 Y C -0.406 175.163 175.900 -0.551 0.000 0.965 263 Y CA -0.933 56.898 58.100 -0.449 0.000 1.091 263 Y CB 2.300 40.384 38.460 -0.627 0.000 1.182 263 Y HN -0.416 nan 8.280 nan 0.000 0.450 264 V N 2.788 122.401 119.914 -0.502 0.000 2.409 264 V HA 0.183 4.306 4.120 0.005 0.000 0.290 264 V C -0.899 174.991 176.094 -0.340 0.000 1.017 264 V CA -1.168 60.852 62.300 -0.467 0.000 0.841 264 V CB 1.200 32.644 31.823 -0.631 0.000 1.003 264 V HN 0.792 nan 8.190 nan 0.000 0.426 265 W N 4.095 125.397 121.300 0.003 0.000 2.081 265 W HA 0.293 4.955 4.660 0.004 0.000 0.433 265 W C 1.170 177.688 176.519 -0.003 0.000 0.876 265 W CA -0.179 57.192 57.345 0.042 0.000 1.631 265 W CB 0.323 29.861 29.460 0.131 0.000 1.757 265 W HN 0.821 nan 8.180 nan 0.000 0.298 266 A N 1.802 124.701 122.820 0.132 0.000 1.972 266 A HA -0.213 4.110 4.320 0.005 0.000 0.219 266 A C 2.125 179.792 177.584 0.139 0.000 1.169 266 A CA 2.312 54.443 52.037 0.156 0.000 0.635 266 A CB -0.600 18.505 19.000 0.176 0.000 0.810 266 A HN 0.481 nan 8.150 nan 0.000 0.446 267 T N -4.672 109.947 114.554 0.108 0.000 3.088 267 T HA 0.370 4.722 4.350 0.005 0.000 0.259 267 T C 1.439 176.108 174.700 -0.052 0.000 1.122 267 T CA 1.151 63.277 62.100 0.044 0.000 1.095 267 T CB -0.039 68.852 68.868 0.039 0.000 0.930 267 T HN 1.718 nan 8.240 nan 0.000 0.508 268 G N 1.262 110.039 108.800 -0.038 0.000 2.176 268 G HA2 -0.191 3.772 3.960 0.005 0.000 0.253 268 G HA3 -0.191 3.772 3.960 0.005 0.000 0.253 268 G C -0.137 174.422 174.900 -0.568 0.000 0.979 268 G CA 0.036 44.994 45.100 -0.238 0.000 0.641 268 G HN 0.614 nan 8.290 nan 0.000 0.530 269 K N -0.116 120.073 120.400 -0.352 0.000 2.274 269 K HA 0.600 4.923 4.320 0.005 0.000 0.262 269 K C 0.534 177.039 176.600 -0.158 0.000 0.961 269 K CA -1.154 54.890 56.287 -0.406 0.000 0.833 269 K CB 0.983 33.360 32.500 -0.204 0.000 1.102 269 K HN 0.118 nan 8.250 nan 0.000 0.436 270 F N 0.582 120.472 119.950 -0.100 0.000 2.615 270 F HA -0.043 4.487 4.527 0.005 0.000 0.297 270 F C 1.427 177.284 175.800 0.095 0.000 1.124 270 F CA 0.132 58.046 58.000 -0.142 0.000 1.451 270 F CB 0.246 39.062 39.000 -0.307 0.000 1.103 270 F HN 0.418 nan 8.300 nan 0.000 0.569 271 N N -0.346 118.488 118.700 0.224 0.000 2.463 271 N HA -0.020 4.722 4.740 0.005 0.000 0.181 271 N C 0.182 175.795 175.510 0.171 0.000 1.078 271 N CA 0.572 53.728 53.050 0.178 0.000 0.902 271 N CB -0.179 38.380 38.487 0.121 0.000 0.970 271 N HN -0.026 nan 8.380 nan 0.000 0.451 272 T N 3.276 117.948 114.554 0.197 0.000 2.728 272 T HA 0.289 4.642 4.350 0.005 0.000 0.296 272 T C -2.483 172.364 174.700 0.244 0.000 0.940 272 T CA -1.275 60.930 62.100 0.175 0.000 1.013 272 T CB 1.704 70.653 68.868 0.134 0.000 0.912 272 T HN -0.022 nan 8.240 nan 0.000 0.484 273 P HA 0.148 nan 4.420 nan 0.000 0.266 273 P C -2.339 174.961 177.300 -0.001 0.000 1.195 273 P CA -1.199 61.970 63.100 0.114 0.000 0.768 273 P CB -0.317 31.416 31.700 0.055 0.000 0.838 274 P HA 0.093 nan 4.420 nan 0.000 0.271 274 P C -0.504 176.627 177.300 -0.282 0.000 1.218 274 P CA 0.086 62.854 63.100 -0.554 0.000 0.780 274 P CB 0.686 31.657 31.700 -1.214 0.000 0.901 275 D N 0.372 120.628 120.400 -0.240 0.000 2.357 275 D HA 0.241 4.884 4.640 0.005 0.000 0.242 275 D C 0.239 176.397 176.300 -0.236 0.000 1.153 275 D CA 0.106 54.005 54.000 -0.167 0.000 0.918 275 D CB 0.861 41.602 40.800 -0.099 0.000 1.181 275 D HN 0.173 nan 8.370 nan 0.000 0.435 276 V N -2.311 117.481 119.914 -0.204 0.000 3.001 276 V HA 0.458 4.581 4.120 0.005 0.000 0.314 276 V C -0.362 175.600 176.094 -0.219 0.000 1.099 276 V CA -0.963 61.163 62.300 -0.289 0.000 0.989 276 V CB 2.035 33.670 31.823 -0.314 0.000 1.040 276 V HN 0.507 nan 8.190 nan 0.000 0.434 277 D N 0.069 120.316 120.400 -0.255 0.000 2.870 277 D HA -0.133 4.509 4.640 0.005 0.000 0.228 277 D C 0.182 176.442 176.300 -0.067 0.000 1.147 277 D CA 0.998 54.887 54.000 -0.186 0.000 0.757 277 D CB -0.718 39.974 40.800 -0.179 0.000 1.091 277 D HN 0.800 nan 8.370 nan 0.000 0.429 278 Q N 0.160 119.940 119.800 -0.033 0.000 2.314 278 Q HA 0.143 4.486 4.340 0.005 0.000 0.258 278 Q C 1.761 177.906 176.000 0.240 0.000 0.954 278 Q CA 0.186 56.050 55.803 0.101 0.000 0.890 278 Q CB 1.094 29.894 28.738 0.103 0.000 1.210 278 Q HN 0.600 nan 8.270 nan 0.000 0.410 279 E N 1.003 121.334 120.200 0.218 0.000 2.057 279 E HA 0.022 4.374 4.350 0.005 0.000 0.190 279 E C -0.321 176.309 176.600 0.051 0.000 0.969 279 E CA 0.604 57.082 56.400 0.131 0.000 0.812 279 E CB 0.355 30.146 29.700 0.152 0.000 0.777 279 E HN 0.357 nan 8.360 nan 0.000 0.455 280 T N 1.174 115.825 114.554 0.163 0.000 2.991 280 T HA 0.388 4.741 4.350 0.005 0.000 0.303 280 T C -1.423 173.388 174.700 0.185 0.000 1.015 280 T CA -0.856 61.255 62.100 0.018 0.000 1.007 280 T CB 0.786 69.648 68.868 -0.010 0.000 1.034 280 T HN 0.359 nan 8.240 nan 0.000 0.446 281 W N 2.261 123.581 121.300 0.033 0.000 2.594 281 W HA 0.869 5.532 4.660 0.004 0.000 0.365 281 W C -1.162 175.432 176.519 0.125 0.000 1.196 281 W CA -1.452 55.933 57.345 0.066 0.000 1.258 281 W CB 0.611 30.097 29.460 0.043 0.000 1.405 281 W HN 0.496 nan 8.180 nan 0.000 0.640 282 F N 2.068 122.128 119.950 0.184 0.000 2.518 282 F HA 0.621 5.150 4.527 0.004 0.000 0.323 282 F C -1.135 174.724 175.800 0.098 0.000 1.129 282 F CA -1.778 56.260 58.000 0.064 0.000 0.920 282 F CB 0.940 39.969 39.000 0.049 0.000 1.160 282 F HN 0.250 nan 8.300 nan 0.000 0.440 283 I N 8.422 128.631 120.570 -0.601 0.000 2.410 283 I HA 0.355 4.528 4.170 0.005 0.000 0.286 283 I C -2.345 173.362 176.117 -0.683 0.000 1.009 283 I CA -2.121 58.937 61.300 -0.403 0.000 1.111 283 I CB 1.994 39.891 38.000 -0.172 0.000 1.262 283 I HN 0.376 nan 8.210 nan 0.000 0.443 284 P HA 0.119 nan 4.420 nan 0.000 0.278 284 P C 0.184 177.410 177.300 -0.125 0.000 1.238 284 P CA -0.136 62.800 63.100 -0.273 0.000 0.794 284 P CB 0.746 32.462 31.700 0.027 0.000 0.955 285 G N 0.716 109.476 108.800 -0.067 0.000 2.224 285 G HA2 0.267 4.230 3.960 0.005 0.000 0.239 285 G HA3 0.267 4.230 3.960 0.005 0.000 0.239 285 G C 1.006 175.929 174.900 0.039 0.000 1.240 285 G CA 0.396 45.491 45.100 -0.009 0.000 0.896 285 G HN 0.917 nan 8.290 nan 0.000 0.496 286 G N -0.219 108.621 108.800 0.067 0.000 2.132 286 G HA2 0.290 4.252 3.960 0.005 0.000 0.228 286 G HA3 0.290 4.252 3.960 0.005 0.000 0.228 286 G C 0.300 175.346 174.900 0.244 0.000 1.000 286 G CA 0.697 45.913 45.100 0.192 0.000 0.693 286 G HN 2.136 nan 8.290 nan 0.000 0.515 287 A N -1.335 121.558 122.820 0.122 0.000 2.593 287 A HA 1.118 5.441 4.320 0.005 0.000 0.290 287 A C -0.100 177.519 177.584 0.058 0.000 1.126 287 A CA 0.198 52.297 52.037 0.102 0.000 0.695 287 A CB 1.230 20.259 19.000 0.048 0.000 1.290 287 A HN 2.097 nan 8.150 nan 0.000 0.414 288 A N -0.587 122.248 122.820 0.025 0.000 2.384 288 A HA 0.950 5.272 4.320 0.005 0.000 0.312 288 A C 0.125 177.723 177.584 0.023 0.000 1.113 288 A CA -0.105 51.958 52.037 0.043 0.000 0.779 288 A CB 1.564 20.570 19.000 0.009 0.000 1.307 288 A HN 2.225 nan 8.150 nan 0.000 0.436 289 G N -1.221 107.651 108.800 0.121 0.000 2.733 289 G HA2 0.820 4.783 3.960 0.005 0.000 0.288 289 G HA3 0.820 4.783 3.960 0.005 0.000 0.288 289 G C -0.947 174.090 174.900 0.229 0.000 1.373 289 G CA -0.066 45.127 45.100 0.156 0.000 0.895 289 G HN 1.809 nan 8.290 nan 0.000 0.479 290 A N -1.005 121.981 122.820 0.276 0.000 2.455 290 A HA 0.921 5.244 4.320 0.005 0.000 0.300 290 A C -0.422 177.371 177.584 0.347 0.000 1.040 290 A CA 0.019 52.260 52.037 0.338 0.000 0.697 290 A CB 1.574 20.788 19.000 0.357 0.000 1.265 290 A HN 2.145 nan 8.150 nan 0.000 0.407 291 A N 1.222 124.176 122.820 0.223 0.000 2.365 291 A HA 0.802 5.125 4.320 0.005 0.000 0.318 291 A C -1.354 176.358 177.584 0.213 0.000 1.091 291 A CA -0.409 51.623 52.037 -0.007 0.000 0.763 291 A CB 0.878 19.586 19.000 -0.486 0.000 1.248 291 A HN 1.455 nan 8.150 nan 0.000 0.442 292 F N 2.371 122.381 119.950 0.100 0.000 2.444 292 F HA 0.668 5.198 4.527 0.005 0.000 0.342 292 F C -1.273 174.628 175.800 0.168 0.000 1.121 292 F CA -0.558 57.563 58.000 0.202 0.000 0.997 292 F CB 1.304 40.503 39.000 0.331 0.000 1.130 292 F HN 0.594 nan 8.300 nan 0.000 0.454 293 Y N 3.665 123.846 120.300 -0.199 0.000 2.492 293 Y HA 0.490 5.043 4.550 0.005 0.000 0.346 293 Y C -0.943 174.761 175.900 -0.326 0.000 0.997 293 Y CA -1.112 56.845 58.100 -0.239 0.000 1.025 293 Y CB 2.034 40.215 38.460 -0.465 0.000 1.263 293 Y HN 0.521 nan 8.280 nan 0.000 0.454 294 T N 7.044 121.143 114.554 -0.758 0.000 2.743 294 T HA 0.366 4.719 4.350 0.005 0.000 0.292 294 T C -0.641 173.420 174.700 -1.065 0.000 0.972 294 T CA -0.263 61.462 62.100 -0.624 0.000 0.967 294 T CB -0.357 68.365 68.868 -0.243 0.000 0.926 294 T HN 0.358 nan 8.240 nan 0.000 0.459 295 F N 2.734 122.313 119.950 -0.618 0.000 2.538 295 F HA 0.127 4.657 4.527 0.005 0.000 0.371 295 F C 1.776 177.451 175.800 -0.208 0.000 1.087 295 F CA 0.154 57.922 58.000 -0.387 0.000 1.250 295 F CB 0.815 39.704 39.000 -0.184 0.000 1.110 295 F HN 0.471 nan 8.300 nan 0.000 0.570 296 Q N 1.161 121.006 119.800 0.074 0.000 2.322 296 Q HA 0.165 4.508 4.340 0.005 0.000 0.250 296 Q C -0.183 175.850 176.000 0.055 0.000 0.853 296 Q CA 0.443 56.265 55.803 0.032 0.000 0.951 296 Q CB 0.886 29.620 28.738 -0.006 0.000 1.114 296 Q HN 0.604 nan 8.270 nan 0.000 0.523 297 Q N 0.928 120.853 119.800 0.209 0.000 2.372 297 Q HA 0.464 4.807 4.340 0.005 0.000 0.273 297 Q C -2.456 173.768 176.000 0.374 0.000 1.078 297 Q CA -1.829 54.053 55.803 0.131 0.000 0.806 297 Q CB 2.903 31.619 28.738 -0.037 0.000 1.332 297 Q HN 0.005 nan 8.270 nan 0.000 0.435 298 P HA 0.538 nan 4.420 nan 0.000 0.278 298 P C -0.033 177.503 177.300 0.394 0.000 1.266 298 P CA 0.224 63.534 63.100 0.350 0.000 0.807 298 P CB 1.153 33.023 31.700 0.285 0.000 1.094 299 G N -0.349 108.634 108.800 0.305 0.000 2.353 299 G HA2 0.026 3.989 3.960 0.005 0.000 0.615 299 G HA3 0.026 3.989 3.960 0.005 0.000 0.615 299 G C -1.403 173.629 174.900 0.219 0.000 1.280 299 G CA -0.815 44.407 45.100 0.203 0.000 1.000 299 G HN 0.428 nan 8.290 nan 0.000 0.516 300 I N 0.816 121.449 120.570 0.104 0.000 2.395 300 I HA 0.482 4.655 4.170 0.005 0.000 0.289 300 I C -0.118 176.061 176.117 0.103 0.000 1.023 300 I CA -0.724 60.652 61.300 0.127 0.000 1.350 300 I CB 0.283 38.272 38.000 -0.019 0.000 1.409 300 I HN 0.408 nan 8.210 nan 0.000 0.507 301 Y N 3.593 124.024 120.300 0.219 0.000 2.487 301 Y HA 0.687 5.240 4.550 0.005 0.000 0.337 301 Y C 0.449 176.550 175.900 0.334 0.000 1.076 301 Y CA -0.988 57.290 58.100 0.296 0.000 1.115 301 Y CB 1.724 40.434 38.460 0.416 0.000 1.235 301 Y HN 0.626 nan 8.280 nan 0.000 0.468 302 A N 1.901 125.023 122.820 0.502 0.000 2.324 302 A HA 0.622 4.944 4.320 0.005 0.000 0.330 302 A C -2.121 175.811 177.584 0.580 0.000 1.165 302 A CA -0.604 51.768 52.037 0.559 0.000 0.813 302 A CB 0.513 19.806 19.000 0.488 0.000 1.197 302 A HN 0.708 nan 8.150 nan 0.000 0.484 303 Y N 2.537 123.090 120.300 0.422 0.000 2.331 303 Y HA 0.541 5.094 4.550 0.004 0.000 0.334 303 Y C -0.415 175.675 175.900 0.317 0.000 0.960 303 Y CA -0.624 57.687 58.100 0.352 0.000 1.130 303 Y CB 1.647 40.346 38.460 0.398 0.000 1.164 303 Y HN 0.890 nan 8.280 nan 0.000 0.458 304 V N 3.012 122.821 119.914 -0.175 0.000 3.130 304 V HA 0.566 4.688 4.120 0.005 0.000 0.310 304 V C -1.038 174.955 176.094 -0.170 0.000 1.158 304 V CA -1.202 61.042 62.300 -0.094 0.000 1.029 304 V CB 1.969 33.645 31.823 -0.244 0.000 1.057 304 V HN 0.831 nan 8.190 nan 0.000 0.436 305 N N 1.439 120.112 118.700 -0.045 0.000 2.420 305 N HA 0.120 4.863 4.740 0.005 0.000 0.262 305 N C 0.342 175.767 175.510 -0.142 0.000 1.144 305 N CA 0.113 53.105 53.050 -0.097 0.000 0.952 305 N CB 0.314 38.763 38.487 -0.063 0.000 1.081 305 N HN 0.966 nan 8.380 nan 0.000 0.480 306 H N 3.179 122.142 119.070 -0.177 0.000 2.607 306 H HA 0.041 4.600 4.556 0.005 0.000 0.288 306 H C -0.301 174.973 175.328 -0.091 0.000 1.058 306 H CA 0.015 55.974 56.048 -0.148 0.000 1.178 306 H CB -0.077 29.577 29.762 -0.180 0.000 1.340 306 H HN 0.529 nan 8.280 nan 0.000 0.591 307 N N 1.441 120.137 118.700 -0.007 0.000 2.402 307 N HA -0.024 4.719 4.740 0.005 0.000 0.252 307 N C 1.027 176.479 175.510 -0.098 0.000 1.118 307 N CA -0.130 52.908 53.050 -0.020 0.000 0.945 307 N CB 0.501 38.981 38.487 -0.012 0.000 1.147 307 N HN 0.351 nan 8.380 nan 0.000 0.495 308 L N 3.950 125.118 121.223 -0.092 0.000 2.376 308 L HA -0.030 4.312 4.340 0.005 0.000 0.219 308 L C 1.885 178.765 176.870 0.017 0.000 1.133 308 L CA 0.584 55.387 54.840 -0.061 0.000 0.816 308 L CB -0.049 41.997 42.059 -0.022 0.000 0.933 308 L HN 0.585 nan 8.230 nan 0.000 0.449 309 I N -0.364 120.196 120.570 -0.017 0.000 2.286 309 I HA -0.225 3.948 4.170 0.005 0.000 0.245 309 I C 2.340 178.415 176.117 -0.070 0.000 1.104 309 I CA 1.224 62.513 61.300 -0.019 0.000 1.397 309 I CB -0.266 37.721 38.000 -0.021 0.000 1.072 309 I HN 0.236 nan 8.210 nan 0.000 0.417 310 E N 1.202 121.339 120.200 -0.104 0.000 2.110 310 E HA -0.198 4.155 4.350 0.005 0.000 0.193 310 E C 2.363 178.808 176.600 -0.257 0.000 0.988 310 E CA 1.298 57.604 56.400 -0.157 0.000 0.804 310 E CB -0.192 29.425 29.700 -0.137 0.000 0.745 310 E HN 0.528 nan 8.360 nan 0.000 0.458 311 A N 0.539 123.161 122.820 -0.330 0.000 1.873 311 A HA -0.104 4.219 4.320 0.005 0.000 0.215 311 A C 1.718 178.900 177.584 -0.669 0.000 1.186 311 A CA 1.183 52.848 52.037 -0.619 0.000 0.616 311 A CB -0.437 18.051 19.000 -0.854 0.000 0.823 311 A HN 0.207 nan 8.150 nan 0.000 0.442 312 F N -1.370 118.498 119.950 -0.137 0.000 2.717 312 F HA 0.199 4.729 4.527 0.005 0.000 0.297 312 F C 2.250 177.994 175.800 -0.093 0.000 1.113 312 F CA 0.238 58.175 58.000 -0.103 0.000 1.319 312 F CB 0.538 39.486 39.000 -0.088 0.000 1.097 312 F HN 0.112 nan 8.300 nan 0.000 0.595 313 E N 0.028 120.243 120.200 0.024 0.000 2.290 313 E HA 0.199 4.551 4.350 0.005 0.000 0.197 313 E C 1.926 178.476 176.600 -0.084 0.000 0.948 313 E CA 0.605 56.994 56.400 -0.019 0.000 0.895 313 E CB 0.403 30.091 29.700 -0.020 0.000 0.865 313 E HN 0.375 nan 8.360 nan 0.000 0.486 314 L N -0.942 120.204 121.223 -0.129 0.000 2.590 314 L HA 0.316 4.658 4.340 0.005 0.000 0.227 314 L C 1.264 178.028 176.870 -0.177 0.000 1.099 314 L CA 0.606 55.344 54.840 -0.169 0.000 0.872 314 L CB 0.589 42.550 42.059 -0.164 0.000 1.088 314 L HN 0.220 nan 8.230 nan 0.000 0.479 315 G N 0.243 108.910 108.800 -0.222 0.000 2.205 315 G HA2 -0.163 3.799 3.960 0.005 0.000 0.180 315 G HA3 -0.163 3.799 3.960 0.005 0.000 0.180 315 G C 0.407 175.024 174.900 -0.471 0.000 1.004 315 G CA -0.142 44.805 45.100 -0.256 0.000 0.670 315 G HN 0.288 nan 8.290 nan 0.000 0.496 316 A N 0.231 122.688 122.820 -0.606 0.000 3.118 316 A HA 0.850 5.173 4.320 0.005 0.000 0.256 316 A C 0.668 177.637 177.584 -1.025 0.000 1.667 316 A CA 1.068 52.454 52.037 -1.085 0.000 1.338 316 A CB -0.597 17.950 19.000 -0.756 0.000 1.127 316 A HN 2.019 nan 8.150 nan 0.000 0.634 317 A N 0.473 122.829 122.820 -0.773 0.000 2.408 317 A HA 0.794 5.116 4.320 0.005 0.000 0.295 317 A C -0.173 177.399 177.584 -0.019 0.000 1.040 317 A CA 0.206 52.062 52.037 -0.301 0.000 0.707 317 A CB 0.939 19.660 19.000 -0.465 0.000 1.235 317 A HN 1.618 nan 8.150 nan 0.000 0.418 318 A N 1.849 124.850 122.820 0.301 0.000 2.346 318 A HA 0.909 5.232 4.320 0.005 0.000 0.313 318 A C -0.559 177.131 177.584 0.176 0.000 1.140 318 A CA -0.547 51.585 52.037 0.158 0.000 0.826 318 A CB 0.890 20.021 19.000 0.217 0.000 1.332 318 A HN 0.964 nan 8.150 nan 0.000 0.457 319 H N -1.344 117.756 119.070 0.051 0.000 2.679 319 H HA 0.601 5.159 4.556 0.005 0.000 0.367 319 H C -1.713 173.568 175.328 -0.078 0.000 1.162 319 H CA -0.448 55.666 56.048 0.110 0.000 1.181 319 H CB 1.951 31.773 29.762 0.100 0.000 1.693 319 H HN 0.512 nan 8.280 nan 0.000 0.538 320 F N 1.133 121.238 119.950 0.259 0.000 2.495 320 F HA 0.361 4.891 4.527 0.004 0.000 0.327 320 F C -0.099 175.785 175.800 0.139 0.000 1.103 320 F CA -0.773 57.289 58.000 0.102 0.000 0.949 320 F CB 1.681 40.711 39.000 0.050 0.000 1.142 320 F HN 0.194 nan 8.300 nan 0.000 0.457 321 K N 3.280 123.808 120.400 0.214 0.000 2.339 321 K HA 0.609 4.932 4.320 0.005 0.000 0.264 321 K C -1.402 175.263 176.600 0.109 0.000 0.986 321 K CA -0.599 55.787 56.287 0.165 0.000 0.866 321 K CB 1.985 34.549 32.500 0.106 0.000 1.103 321 K HN 0.315 nan 8.250 nan 0.000 0.441 322 V N 2.819 122.811 119.914 0.131 0.000 2.448 322 V HA 0.249 4.372 4.120 0.005 0.000 0.295 322 V C 0.373 176.524 176.094 0.095 0.000 1.025 322 V CA -0.863 61.452 62.300 0.025 0.000 0.859 322 V CB 1.566 33.365 31.823 -0.040 0.000 0.988 322 V HN 0.876 nan 8.190 nan 0.000 0.431 323 T N 1.450 116.038 114.554 0.056 0.000 2.902 323 T HA 0.895 5.248 4.350 0.005 0.000 0.280 323 T C 0.342 175.096 174.700 0.090 0.000 0.992 323 T CA 0.251 62.398 62.100 0.078 0.000 1.015 323 T CB 1.736 70.639 68.868 0.058 0.000 1.044 323 T HN 1.787 nan 8.240 nan 0.000 0.520 324 G N 0.237 109.098 108.800 0.101 0.000 2.316 324 G HA2 0.128 4.091 3.960 0.005 0.000 0.349 324 G HA3 0.128 4.091 3.960 0.005 0.000 0.349 324 G C -1.387 173.592 174.900 0.132 0.000 1.274 324 G CA -0.680 44.481 45.100 0.101 0.000 1.018 324 G HN 0.988 nan 8.290 nan 0.000 0.486 325 E N -0.086 120.187 120.200 0.122 0.000 2.197 325 E HA 0.373 4.726 4.350 0.005 0.000 0.281 325 E C -0.015 176.695 176.600 0.184 0.000 0.995 325 E CA -0.933 55.556 56.400 0.148 0.000 0.808 325 E CB 0.844 30.606 29.700 0.103 0.000 1.093 325 E HN 0.561 nan 8.360 nan 0.000 0.394 326 W N 4.825 126.160 121.300 0.058 0.000 2.193 326 W HA 0.039 4.702 4.660 0.005 0.000 0.338 326 W C -0.466 176.087 176.519 0.056 0.000 1.310 326 W CA 0.103 57.485 57.345 0.061 0.000 1.243 326 W CB 0.769 30.258 29.460 0.048 0.000 1.165 326 W HN 0.491 nan 8.180 nan 0.000 0.566 327 N N 4.376 122.659 118.700 -0.696 0.000 2.558 327 N HA 0.039 4.782 4.740 0.005 0.000 0.242 327 N C 0.298 175.543 175.510 -0.441 0.000 0.979 327 N CA -0.112 52.692 53.050 -0.411 0.000 0.931 327 N CB 0.586 38.874 38.487 -0.331 0.000 1.122 327 N HN 0.380 nan 8.380 nan 0.000 0.508 328 D N 1.466 121.840 120.400 -0.044 0.000 2.269 328 D HA -0.138 4.505 4.640 0.005 0.000 0.208 328 D C 0.733 177.069 176.300 0.060 0.000 0.963 328 D CA 0.647 54.733 54.000 0.143 0.000 0.864 328 D CB 0.479 41.414 40.800 0.226 0.000 0.936 328 D HN 0.620 nan 8.370 nan 0.000 0.505 329 D N 0.923 121.321 120.400 -0.003 0.000 2.097 329 D HA -0.107 4.536 4.640 0.005 0.000 0.195 329 D C 2.285 178.575 176.300 -0.017 0.000 0.989 329 D CA 0.717 54.715 54.000 -0.004 0.000 0.827 329 D CB -0.130 40.660 40.800 -0.016 0.000 0.966 329 D HN 0.160 nan 8.370 nan 0.000 0.456 330 L N -1.179 119.999 121.223 -0.075 0.000 2.093 330 L HA 0.058 4.401 4.340 0.005 0.000 0.208 330 L C 1.240 178.097 176.870 -0.022 0.000 1.085 330 L CA 0.508 55.304 54.840 -0.072 0.000 0.755 330 L CB -0.057 41.917 42.059 -0.141 0.000 0.904 330 L HN 0.162 nan 8.230 nan 0.000 0.435 331 M N -1.337 118.261 119.600 -0.003 0.000 2.365 331 M HA 0.300 4.783 4.480 0.005 0.000 0.288 331 M C -1.428 175.096 176.300 0.374 0.000 1.152 331 M CA -0.114 55.292 55.300 0.177 0.000 0.948 331 M CB 2.359 35.108 32.600 0.249 0.000 1.729 331 M HN -0.261 nan 8.290 nan 0.000 0.487 332 T N 1.415 116.139 114.554 0.282 0.000 2.916 332 T HA 0.424 4.777 4.350 0.005 0.000 0.305 332 T C -1.427 173.361 174.700 0.147 0.000 1.119 332 T CA -0.360 61.901 62.100 0.268 0.000 1.008 332 T CB 1.925 70.916 68.868 0.205 0.000 1.129 332 T HN 0.652 nan 8.240 nan 0.000 0.480 333 S N 2.985 118.734 115.700 0.081 0.000 2.411 333 S HA 0.291 4.763 4.470 0.005 0.000 0.304 333 S C 1.357 175.974 174.600 0.028 0.000 1.098 333 S CA -0.660 57.557 58.200 0.029 0.000 1.068 333 S CB -0.100 63.084 63.200 -0.027 0.000 1.032 333 S HN 0.533 nan 8.310 nan 0.000 0.511 334 V N 5.186 125.121 119.914 0.034 0.000 2.379 334 V HA 0.100 4.222 4.120 0.005 0.000 0.245 334 V C 0.650 176.753 176.094 0.015 0.000 1.044 334 V CA 1.042 63.359 62.300 0.029 0.000 1.036 334 V CB -0.359 31.483 31.823 0.031 0.000 0.664 334 V HN 0.730 nan 8.190 nan 0.000 0.453 335 L N 0.300 121.528 121.223 0.010 0.000 2.446 335 L HA 0.772 5.115 4.340 0.005 0.000 0.268 335 L C -0.037 176.830 176.870 -0.005 0.000 0.975 335 L CA -0.525 54.316 54.840 0.002 0.000 0.848 335 L CB 0.987 43.048 42.059 0.003 0.000 1.225 335 L HN 0.054 nan 8.230 nan 0.000 0.410 336 A N 5.772 128.584 122.820 -0.013 0.000 2.483 336 A HA 0.557 4.880 4.320 0.005 0.000 0.238 336 A C -2.179 175.394 177.584 -0.019 0.000 1.070 336 A CA -0.885 51.138 52.037 -0.023 0.000 0.770 336 A CB -0.779 18.202 19.000 -0.031 0.000 1.008 336 A HN 0.674 nan 8.150 nan 0.000 0.497 337 P HA 0.059 nan 4.420 nan 0.000 0.257 337 P C -0.424 176.866 177.300 -0.017 0.000 1.162 337 P CA 1.087 64.176 63.100 -0.019 0.000 0.762 337 P CB 0.134 31.820 31.700 -0.023 0.000 0.753 338 S N 1.493 117.185 115.700 -0.013 0.000 2.537 338 S HA 0.671 5.144 4.470 0.005 0.000 0.271 338 S C 0.105 174.699 174.600 -0.010 0.000 1.148 338 S CA -0.733 57.460 58.200 -0.012 0.000 0.868 338 S CB 1.223 64.416 63.200 -0.011 0.000 1.115 338 S HN 0.476 nan 8.310 nan 0.000 0.461 339 G N 0.000 108.794 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 339 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925