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 2pp8_1_C 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 0.000 177.608 177.584 0.040 0.000 1.274 4 A CA 0.000 52.078 52.037 0.069 0.000 0.836 4 A CB 0.000 19.071 19.000 0.119 0.000 0.831 5 T N -0.160 114.401 114.554 0.013 0.000 2.849 5 T HA 0.610 4.960 4.350 0.001 0.000 0.284 5 T C 1.548 176.231 174.700 -0.028 0.000 1.004 5 T CA 0.285 62.384 62.100 -0.003 0.000 1.021 5 T CB 1.352 70.216 68.868 -0.006 0.000 1.013 5 T HN 2.032 nan 8.240 nan 0.000 0.527 6 A N 1.243 124.044 122.820 -0.032 0.000 1.917 6 A HA 0.056 4.376 4.320 0.001 0.000 0.219 6 A C 2.643 180.189 177.584 -0.063 0.000 1.182 6 A CA 2.179 54.184 52.037 -0.053 0.000 0.633 6 A CB -1.614 17.363 19.000 -0.038 0.000 0.819 6 A HN 1.263 nan 8.150 nan 0.000 0.448 7 A N -0.421 122.372 122.820 -0.044 0.000 1.877 7 A HA -0.192 4.128 4.320 0.001 0.000 0.216 7 A C 1.931 179.484 177.584 -0.050 0.000 1.186 7 A CA 1.778 53.790 52.037 -0.042 0.000 0.620 7 A CB -0.606 18.377 19.000 -0.028 0.000 0.822 7 A HN 0.633 nan 8.150 nan 0.000 0.443 8 E N -0.368 119.806 120.200 -0.043 0.000 2.085 8 E HA -0.173 4.178 4.350 0.001 0.000 0.194 8 E C 1.872 178.428 176.600 -0.074 0.000 0.994 8 E CA 1.384 57.760 56.400 -0.040 0.000 0.801 8 E CB -0.311 29.380 29.700 -0.015 0.000 0.743 8 E HN 0.710 nan 8.360 nan 0.000 0.453 9 I N 0.928 121.422 120.570 -0.127 0.000 2.226 9 I HA -0.265 3.906 4.170 0.001 0.000 0.245 9 I C 2.468 178.461 176.117 -0.206 0.000 1.100 9 I CA 0.956 62.101 61.300 -0.257 0.000 1.374 9 I CB -0.288 37.462 38.000 -0.415 0.000 1.057 9 I HN 0.090 nan 8.210 nan 0.000 0.413 10 A N 0.593 123.327 122.820 -0.143 0.000 2.019 10 A HA -0.091 4.229 4.320 0.001 0.000 0.219 10 A C 2.391 179.924 177.584 -0.085 0.000 1.164 10 A CA 1.730 53.702 52.037 -0.108 0.000 0.644 10 A CB -0.622 18.330 19.000 -0.080 0.000 0.805 10 A HN 0.448 nan 8.150 nan 0.000 0.449 11 A N -0.851 121.924 122.820 -0.074 0.000 2.169 11 A HA 0.415 4.735 4.320 0.001 0.000 0.212 11 A C 0.910 178.463 177.584 -0.052 0.000 1.153 11 A CA -0.169 51.836 52.037 -0.054 0.000 0.756 11 A CB -0.303 18.673 19.000 -0.041 0.000 0.813 11 A HN 0.432 nan 8.150 nan 0.000 0.471 12 L N 0.898 122.081 121.223 -0.067 0.000 2.439 12 L HA 0.214 4.555 4.340 0.001 0.000 0.269 12 L C -2.164 174.677 176.870 -0.049 0.000 1.179 12 L CA -1.867 52.943 54.840 -0.050 0.000 0.828 12 L CB 0.166 42.194 42.059 -0.051 0.000 1.106 12 L HN 0.054 nan 8.230 nan 0.000 0.467 13 P HA 0.125 nan 4.420 nan 0.000 0.266 13 P C -0.939 176.333 177.300 -0.048 0.000 1.195 13 P CA -0.166 62.910 63.100 -0.039 0.000 0.768 13 P CB 0.533 32.214 31.700 -0.032 0.000 0.838 14 R N 1.836 122.302 120.500 -0.057 0.000 2.407 14 R HA 0.471 4.811 4.340 0.001 0.000 0.303 14 R C -0.250 176.003 176.300 -0.079 0.000 0.981 14 R CA -0.389 55.668 56.100 -0.072 0.000 0.905 14 R CB 1.014 31.269 30.300 -0.075 0.000 1.099 14 R HN 0.421 nan 8.270 nan 0.000 0.459 15 Q N 2.349 122.086 119.800 -0.105 0.000 2.292 15 Q HA 0.289 4.630 4.340 0.001 0.000 0.270 15 Q C -1.116 174.765 176.000 -0.199 0.000 1.024 15 Q CA -0.648 55.081 55.803 -0.125 0.000 0.768 15 Q CB 1.439 30.115 28.738 -0.102 0.000 1.250 15 Q HN 0.398 nan 8.270 nan 0.000 0.447 16 K N 2.211 122.502 120.400 -0.181 0.000 2.234 16 K HA 0.412 4.732 4.320 0.001 0.000 0.282 16 K C -0.838 175.598 176.600 -0.273 0.000 1.039 16 K CA -0.349 55.802 56.287 -0.228 0.000 0.928 16 K CB 1.520 33.933 32.500 -0.145 0.000 1.039 16 K HN 0.335 nan 8.250 nan 0.000 0.470 17 V N 3.049 122.704 119.914 -0.431 0.000 2.513 17 V HA 0.178 4.298 4.120 0.001 0.000 0.299 17 V C -0.580 175.364 176.094 -0.250 0.000 1.035 17 V CA -0.823 61.212 62.300 -0.441 0.000 0.889 17 V CB 1.825 33.135 31.823 -0.856 0.000 0.988 17 V HN 0.662 nan 8.190 nan 0.000 0.440 18 E N 3.580 123.705 120.200 -0.124 0.000 2.115 18 E HA 0.498 4.849 4.350 0.001 0.000 0.282 18 E C -0.648 175.998 176.600 0.077 0.000 0.987 18 E CA -0.111 56.284 56.400 -0.009 0.000 0.797 18 E CB 1.141 30.847 29.700 0.012 0.000 1.086 18 E HN 0.486 nan 8.360 nan 0.000 0.397 19 L N 3.022 124.330 121.223 0.142 0.000 2.417 19 L HA 0.402 4.742 4.340 0.001 0.000 0.268 19 L C 0.053 177.050 176.870 0.212 0.000 1.158 19 L CA -0.670 54.314 54.840 0.239 0.000 0.819 19 L CB 0.556 42.764 42.059 0.249 0.000 1.112 19 L HN 0.325 nan 8.230 nan 0.000 0.458 20 V N -1.946 118.120 119.914 0.254 0.000 2.960 20 V HA 0.510 4.631 4.120 0.001 0.000 0.315 20 V C -0.751 175.488 176.094 0.242 0.000 1.087 20 V CA -1.144 61.286 62.300 0.217 0.000 0.982 20 V CB 1.946 33.893 31.823 0.207 0.000 1.039 20 V HN 0.510 nan 8.190 nan 0.000 0.437 21 D N 3.147 123.685 120.400 0.229 0.000 2.390 21 D HA 0.377 5.017 4.640 0.001 0.000 0.249 21 D C -2.448 174.018 176.300 0.276 0.000 1.144 21 D CA -0.958 53.180 54.000 0.229 0.000 0.880 21 D CB 0.927 41.843 40.800 0.194 0.000 1.182 21 D HN 0.507 nan 8.370 nan 0.000 0.451 22 P HA 0.026 nan 4.420 nan 0.000 0.267 22 P C -1.872 175.436 177.300 0.013 0.000 1.201 22 P CA -0.815 62.364 63.100 0.132 0.000 0.775 22 P CB 0.113 31.844 31.700 0.053 0.000 0.854 23 P HA 0.061 nan 4.420 nan 0.000 0.253 23 P C -0.217 177.030 177.300 -0.088 0.000 1.260 23 P CA 0.248 63.234 63.100 -0.189 0.000 0.800 23 P CB 0.069 31.559 31.700 -0.350 0.000 1.162 24 F N 0.032 120.088 119.950 0.176 0.000 2.444 24 F HA 0.218 4.745 4.527 0.001 0.000 0.331 24 F C 1.134 177.007 175.800 0.121 0.000 1.167 24 F CA -0.422 57.656 58.000 0.129 0.000 1.262 24 F CB 0.462 39.526 39.000 0.107 0.000 1.196 24 F HN -0.353 nan 8.300 nan 0.000 0.583 25 V N 1.038 121.117 119.914 0.275 0.000 2.588 25 V HA 0.184 4.304 4.120 0.001 0.000 0.304 25 V C 0.021 176.225 176.094 0.184 0.000 1.042 25 V CA -1.084 61.307 62.300 0.152 0.000 0.877 25 V CB 1.410 33.262 31.823 0.048 0.000 0.996 25 V HN 0.815 nan 8.190 nan 0.000 0.425 26 H N 3.072 122.287 119.070 0.242 0.000 2.983 26 H HA 0.315 4.871 4.556 0.001 0.000 0.361 26 H C 0.223 175.733 175.328 0.302 0.000 1.145 26 H CA 0.052 56.241 56.048 0.235 0.000 1.404 26 H CB 0.817 30.718 29.762 0.233 0.000 1.356 26 H HN 0.782 nan 8.280 nan 0.000 0.612 27 A N 3.476 126.541 122.820 0.409 0.000 2.511 27 A HA 0.205 4.526 4.320 0.001 0.000 0.242 27 A C 0.103 177.941 177.584 0.424 0.000 1.069 27 A CA 0.317 52.513 52.037 0.264 0.000 0.763 27 A CB -0.266 18.818 19.000 0.141 0.000 1.001 27 A HN 1.028 nan 8.150 nan 0.000 0.498 28 H N -0.238 118.940 119.070 0.180 0.000 2.967 28 H HA 0.652 5.208 4.556 0.001 0.000 0.318 28 H C -1.360 174.045 175.328 0.127 0.000 1.375 28 H CA -0.199 55.964 56.048 0.192 0.000 1.132 28 H CB 0.867 30.725 29.762 0.161 0.000 1.848 28 H HN 0.597 nan 8.280 nan 0.000 0.524 29 S N -0.197 115.639 115.700 0.226 0.000 2.472 29 S HA 0.179 4.649 4.470 0.001 0.000 0.303 29 S C 0.770 175.539 174.600 0.281 0.000 1.099 29 S CA -0.483 57.785 58.200 0.113 0.000 1.077 29 S CB 1.841 65.079 63.200 0.063 0.000 1.031 29 S HN 0.681 nan 8.310 nan 0.000 0.487 30 Q N 1.892 121.749 119.800 0.094 0.000 2.049 30 Q HA 0.046 4.387 4.340 0.001 0.000 0.198 30 Q C 0.166 176.279 176.000 0.188 0.000 0.971 30 Q CA 1.031 56.889 55.803 0.091 0.000 0.833 30 Q CB -0.024 28.592 28.738 -0.203 0.000 0.896 30 Q HN 0.554 nan 8.270 nan 0.000 0.434 31 V N 1.633 121.578 119.914 0.052 0.000 2.498 31 V HA 0.256 4.377 4.120 0.001 0.000 0.279 31 V C -0.001 176.016 176.094 -0.130 0.000 1.048 31 V CA -0.619 61.680 62.300 -0.000 0.000 0.967 31 V CB 1.011 32.808 31.823 -0.044 0.000 0.988 31 V HN 0.266 nan 8.190 nan 0.000 0.473 32 A N 4.437 127.046 122.820 -0.351 0.000 2.520 32 A HA 0.200 4.521 4.320 0.001 0.000 0.245 32 A C 0.396 177.806 177.584 -0.290 0.000 1.072 32 A CA -0.119 51.514 52.037 -0.674 0.000 0.761 32 A CB -0.156 18.505 19.000 -0.566 0.000 1.004 32 A HN 0.887 nan 8.150 nan 0.000 0.499 33 E N 1.944 122.002 120.200 -0.237 0.000 1.941 33 E HA 0.445 4.795 4.350 0.001 0.000 0.275 33 E C 0.878 177.419 176.600 -0.098 0.000 1.113 33 E CA 0.648 56.976 56.400 -0.121 0.000 0.878 33 E CB 0.313 29.966 29.700 -0.079 0.000 1.070 33 E HN 1.257 nan 8.360 nan 0.000 0.399 34 G N 2.445 111.196 108.800 -0.082 0.000 2.632 34 G HA2 -0.201 3.760 3.960 0.001 0.000 0.224 34 G HA3 -0.201 3.760 3.960 0.001 0.000 0.224 34 G C 0.372 175.239 174.900 -0.056 0.000 1.341 34 G CA -0.797 44.269 45.100 -0.057 0.000 0.880 34 G HN 0.685 nan 8.290 nan 0.000 0.566 35 G N -0.071 108.709 108.800 -0.034 0.000 2.535 35 G HA2 0.646 4.606 3.960 0.001 0.000 0.282 35 G HA3 0.646 4.606 3.960 0.001 0.000 0.282 35 G C -2.161 172.734 174.900 -0.008 0.000 1.350 35 G CA -0.170 44.919 45.100 -0.018 0.000 1.039 35 G HN 0.703 nan 8.290 nan 0.000 0.509 36 P HA 0.152 nan 4.420 nan 0.000 0.264 36 P C -0.499 176.838 177.300 0.062 0.000 1.183 36 P CA 0.486 63.616 63.100 0.050 0.000 0.763 36 P CB 0.428 32.186 31.700 0.096 0.000 0.807 37 K N 0.565 121.007 120.400 0.071 0.000 2.400 37 K HA 0.635 4.956 4.320 0.001 0.000 0.246 37 K C -1.219 175.434 176.600 0.089 0.000 0.995 37 K CA -1.217 55.100 56.287 0.049 0.000 0.840 37 K CB 1.257 33.760 32.500 0.005 0.000 1.293 37 K HN -0.044 nan 8.250 nan 0.000 0.445 38 V N 2.195 122.123 119.914 0.023 0.000 2.353 38 V HA 0.126 4.246 4.120 0.001 0.000 0.264 38 V C -0.382 175.675 176.094 -0.061 0.000 1.049 38 V CA -0.760 61.538 62.300 -0.002 0.000 0.896 38 V CB 0.982 32.759 31.823 -0.076 0.000 1.025 38 V HN 0.489 nan 8.190 nan 0.000 0.475 39 V N 5.353 125.225 119.914 -0.070 0.000 2.406 39 V HA 0.329 4.449 4.120 0.001 0.000 0.272 39 V C 0.258 176.179 176.094 -0.289 0.000 1.043 39 V CA -0.560 61.629 62.300 -0.186 0.000 0.915 39 V CB 1.167 32.923 31.823 -0.112 0.000 0.988 39 V HN 0.871 nan 8.190 nan 0.000 0.466 40 E N 4.420 124.363 120.200 -0.430 0.000 2.156 40 E HA 0.619 4.970 4.350 0.001 0.000 0.279 40 E C -1.388 174.874 176.600 -0.563 0.000 0.965 40 E CA -0.260 55.943 56.400 -0.330 0.000 0.789 40 E CB 1.663 31.244 29.700 -0.200 0.000 1.098 40 E HN 0.543 nan 8.360 nan 0.000 0.397 41 F N 0.494 120.404 119.950 -0.067 0.000 2.577 41 F HA 0.459 4.987 4.527 0.001 0.000 0.318 41 F C 0.158 175.946 175.800 -0.019 0.000 1.065 41 F CA -0.728 57.241 58.000 -0.052 0.000 0.929 41 F CB 2.428 41.400 39.000 -0.048 0.000 1.237 41 F HN 0.153 nan 8.300 nan 0.000 0.468 42 T N 3.481 118.148 114.554 0.188 0.000 2.881 42 T HA 0.655 5.005 4.350 0.001 0.000 0.290 42 T C -0.675 174.106 174.700 0.134 0.000 1.000 42 T CA -0.665 61.512 62.100 0.128 0.000 0.978 42 T CB 1.242 70.155 68.868 0.076 0.000 0.997 42 T HN 0.401 nan 8.240 nan 0.000 0.443 43 M N 2.785 122.460 119.600 0.126 0.000 2.327 43 M HA 0.506 4.986 4.480 0.001 0.000 0.298 43 M C -1.034 175.346 176.300 0.132 0.000 1.065 43 M CA -1.034 54.349 55.300 0.139 0.000 0.916 43 M CB 2.505 35.203 32.600 0.164 0.000 1.630 43 M HN 0.239 nan 8.290 nan 0.000 0.442 44 V N 3.972 123.951 119.914 0.109 0.000 2.481 44 V HA 0.451 4.571 4.120 0.001 0.000 0.286 44 V C -0.013 176.112 176.094 0.051 0.000 1.042 44 V CA -0.610 61.734 62.300 0.073 0.000 0.928 44 V CB 1.712 33.566 31.823 0.052 0.000 0.986 44 V HN 0.692 nan 8.190 nan 0.000 0.462 45 I N 4.588 125.151 120.570 -0.011 0.000 2.371 45 I HA 0.306 4.476 4.170 0.001 0.000 0.290 45 I C 0.161 176.196 176.117 -0.136 0.000 1.028 45 I CA -0.017 61.192 61.300 -0.152 0.000 1.345 45 I CB 0.676 38.482 38.000 -0.323 0.000 1.407 45 I HN 0.550 nan 8.210 nan 0.000 0.501 46 E N 6.703 126.815 120.200 -0.145 0.000 2.185 46 E HA 0.289 4.639 4.350 0.001 0.000 0.261 46 E C -0.984 175.538 176.600 -0.130 0.000 0.879 46 E CA -0.552 55.789 56.400 -0.098 0.000 0.756 46 E CB 1.552 31.224 29.700 -0.046 0.000 1.152 46 E HN 0.515 nan 8.360 nan 0.000 0.416 47 E N 3.219 123.359 120.200 -0.100 0.000 2.180 47 E HA 0.174 4.524 4.350 0.001 0.000 0.283 47 E C -0.055 176.520 176.600 -0.041 0.000 1.061 47 E CA -0.022 56.335 56.400 -0.072 0.000 0.861 47 E CB 0.694 30.385 29.700 -0.014 0.000 1.056 47 E HN 0.334 nan 8.360 nan 0.000 0.407 48 K N 1.746 122.109 120.400 -0.061 0.000 2.551 48 K HA 0.404 4.725 4.320 0.001 0.000 0.269 48 K C -0.941 175.568 176.600 -0.151 0.000 0.949 48 K CA -1.093 55.148 56.287 -0.076 0.000 0.849 48 K CB 1.569 34.029 32.500 -0.066 0.000 1.411 48 K HN 0.042 nan 8.250 nan 0.000 0.432 49 K N 2.247 122.521 120.400 -0.210 0.000 2.368 49 K HA 0.252 4.573 4.320 0.001 0.000 0.282 49 K C 0.088 176.563 176.600 -0.208 0.000 1.035 49 K CA -0.277 55.823 56.287 -0.311 0.000 0.973 49 K CB 0.308 32.625 32.500 -0.306 0.000 0.957 49 K HN 0.585 nan 8.250 nan 0.000 0.474 50 I N -0.968 119.463 120.570 -0.232 0.000 2.646 50 I HA 0.448 4.619 4.170 0.001 0.000 0.299 50 I C -0.582 175.403 176.117 -0.219 0.000 1.036 50 I CA -1.300 59.887 61.300 -0.188 0.000 1.074 50 I CB 1.877 39.780 38.000 -0.162 0.000 1.258 50 I HN 0.073 nan 8.210 nan 0.000 0.430 51 V N 5.761 125.575 119.914 -0.167 0.000 2.394 51 V HA 0.286 4.407 4.120 0.001 0.000 0.282 51 V C 0.885 176.876 176.094 -0.172 0.000 1.031 51 V CA -0.349 61.851 62.300 -0.168 0.000 0.881 51 V CB 1.386 33.143 31.823 -0.109 0.000 0.982 51 V HN 0.851 nan 8.190 nan 0.000 0.451 52 I N 0.476 120.900 120.570 -0.242 0.000 4.057 52 I HA 0.447 4.618 4.170 0.001 0.000 0.334 52 I C 0.173 176.201 176.117 -0.147 0.000 1.308 52 I CA -0.013 61.148 61.300 -0.233 0.000 1.125 52 I CB 0.635 38.379 38.000 -0.426 0.000 1.034 52 I HN 0.663 nan 8.210 nan 0.000 0.401 53 D N -0.258 120.072 120.400 -0.117 0.000 2.626 53 D HA 0.121 4.761 4.640 0.001 0.000 0.278 53 D C -0.133 176.159 176.300 -0.014 0.000 1.211 53 D CA -0.285 53.702 54.000 -0.022 0.000 0.903 53 D CB 0.540 41.384 40.800 0.072 0.000 1.408 53 D HN 0.043 nan 8.370 nan 0.000 0.454 54 D N -0.866 119.541 120.400 0.011 0.000 2.363 54 D HA 0.099 4.739 4.640 0.001 0.000 0.226 54 D C 1.256 177.568 176.300 0.020 0.000 1.020 54 D CA 0.494 54.500 54.000 0.010 0.000 0.892 54 D CB -0.337 40.471 40.800 0.013 0.000 0.900 54 D HN 0.438 nan 8.370 nan 0.000 0.531 55 A N -0.080 122.764 122.820 0.039 0.000 2.278 55 A HA 0.543 4.863 4.320 0.001 0.000 0.212 55 A C 1.905 179.511 177.584 0.037 0.000 1.213 55 A CA 0.319 52.389 52.037 0.056 0.000 0.840 55 A CB -0.710 18.359 19.000 0.115 0.000 0.866 55 A HN 0.525 nan 8.150 nan 0.000 0.489 56 G N -0.765 108.035 108.800 0.000 0.000 2.143 56 G HA2 -0.247 3.714 3.960 0.001 0.000 0.248 56 G HA3 -0.247 3.714 3.960 0.001 0.000 0.248 56 G C 0.352 175.223 174.900 -0.048 0.000 0.991 56 G CA 0.435 45.520 45.100 -0.024 0.000 0.689 56 G HN 0.614 nan 8.290 nan 0.000 0.522 57 T N 1.203 115.714 114.554 -0.072 0.000 2.902 57 T HA 0.400 4.750 4.350 0.001 0.000 0.301 57 T C 0.414 174.973 174.700 -0.235 0.000 1.012 57 T CA 0.586 62.592 62.100 -0.157 0.000 1.151 57 T CB 1.109 69.769 68.868 -0.345 0.000 0.946 57 T HN 0.486 nan 8.240 nan 0.000 0.542 58 E N 1.426 121.512 120.200 -0.190 0.000 2.202 58 E HA 0.601 4.951 4.350 0.001 0.000 0.272 58 E C -0.891 175.554 176.600 -0.259 0.000 0.951 58 E CA -0.864 55.408 56.400 -0.214 0.000 0.813 58 E CB 1.879 31.500 29.700 -0.132 0.000 1.151 58 E HN 0.244 nan 8.360 nan 0.000 0.398 59 V N 2.210 121.908 119.914 -0.360 0.000 2.680 59 V HA 0.138 4.259 4.120 0.001 0.000 0.309 59 V C -0.514 175.420 176.094 -0.266 0.000 1.052 59 V CA -0.787 61.294 62.300 -0.364 0.000 0.908 59 V CB 1.802 33.133 31.823 -0.820 0.000 1.001 59 V HN 0.701 nan 8.190 nan 0.000 0.431 60 H N 3.518 122.510 119.070 -0.130 0.000 3.008 60 H HA 0.414 4.971 4.556 0.001 0.000 0.268 60 H C 0.408 175.639 175.328 -0.162 0.000 1.323 60 H CA 0.052 56.037 56.048 -0.105 0.000 1.401 60 H CB 0.947 30.684 29.762 -0.042 0.000 1.556 60 H HN 0.781 nan 8.280 nan 0.000 0.502 61 A N 4.190 126.938 122.820 -0.119 0.000 2.371 61 A HA 0.393 4.713 4.320 0.001 0.000 0.257 61 A C 0.375 177.877 177.584 -0.137 0.000 1.089 61 A CA -0.307 51.667 52.037 -0.105 0.000 0.794 61 A CB 0.396 19.348 19.000 -0.080 0.000 1.029 61 A HN 0.724 nan 8.150 nan 0.000 0.488 62 M N 2.211 121.705 119.600 -0.177 0.000 2.018 62 M HA 0.477 4.958 4.480 0.001 0.000 0.311 62 M C -0.284 175.849 176.300 -0.278 0.000 0.928 62 M CA 0.054 55.194 55.300 -0.267 0.000 0.911 62 M CB 1.742 34.140 32.600 -0.337 0.000 1.447 62 M HN 0.721 nan 8.290 nan 0.000 0.407 63 A N 3.232 125.897 122.820 -0.259 0.000 2.310 63 A HA 0.756 5.076 4.320 0.001 0.000 0.304 63 A C -0.894 176.607 177.584 -0.138 0.000 1.231 63 A CA -0.543 51.408 52.037 -0.143 0.000 0.799 63 A CB 0.387 19.361 19.000 -0.043 0.000 1.162 63 A HN 0.672 nan 8.150 nan 0.000 0.486 64 F N 2.263 122.223 119.950 0.016 0.000 2.590 64 F HA 0.089 4.617 4.527 0.001 0.000 0.389 64 F C 1.478 177.318 175.800 0.068 0.000 1.049 64 F CA 1.478 59.510 58.000 0.053 0.000 1.199 64 F CB 0.075 39.173 39.000 0.163 0.000 1.058 64 F HN 0.858 nan 8.300 nan 0.000 0.556 65 N N 1.923 120.763 118.700 0.233 0.000 2.778 65 N HA -0.226 4.514 4.740 0.001 0.000 0.249 65 N C 0.971 176.551 175.510 0.116 0.000 1.069 65 N CA 1.414 54.563 53.050 0.166 0.000 0.831 65 N CB -1.090 37.514 38.487 0.195 0.000 1.142 65 N HN 1.143 nan 8.380 nan 0.000 0.573 66 G N -2.519 106.328 108.800 0.078 0.000 2.159 66 G HA2 -0.284 3.677 3.960 0.001 0.000 0.256 66 G HA3 -0.284 3.677 3.960 0.001 0.000 0.256 66 G C 0.121 175.052 174.900 0.051 0.000 0.977 66 G CA 1.375 46.500 45.100 0.042 0.000 0.652 66 G HN 1.378 nan 8.290 nan 0.000 0.531 67 T N -2.762 111.844 114.554 0.087 0.000 2.916 67 T HA 0.733 5.084 4.350 0.001 0.000 0.292 67 T C -0.678 174.078 174.700 0.093 0.000 1.055 67 T CA -0.499 61.652 62.100 0.085 0.000 1.009 67 T CB 3.023 71.955 68.868 0.107 0.000 1.118 67 T HN 0.858 nan 8.240 nan 0.000 0.497 68 V N 3.732 123.688 119.914 0.070 0.000 2.376 68 V HA 0.482 4.603 4.120 0.001 0.000 0.287 68 V C -2.145 173.956 176.094 0.013 0.000 1.015 68 V CA -1.857 60.482 62.300 0.065 0.000 0.834 68 V CB 1.397 33.282 31.823 0.103 0.000 1.001 68 V HN 0.845 nan 8.190 nan 0.000 0.428 69 P HA 0.218 nan 4.420 nan 0.000 0.274 69 P C 0.410 177.794 177.300 0.141 0.000 1.256 69 P CA 0.044 63.162 63.100 0.030 0.000 0.795 69 P CB 0.905 32.584 31.700 -0.036 0.000 1.038 70 G N 0.796 109.723 108.800 0.210 0.000 2.664 70 G HA2 0.260 4.221 3.960 0.001 0.000 0.242 70 G HA3 0.260 4.221 3.960 0.001 0.000 0.242 70 G C -2.262 172.831 174.900 0.322 0.000 1.225 70 G CA -0.790 44.502 45.100 0.320 0.000 0.849 70 G HN 0.426 nan 8.290 nan 0.000 0.581 71 P HA 0.164 nan 4.420 nan 0.000 0.274 71 P C -0.403 177.016 177.300 0.198 0.000 1.237 71 P CA -0.664 62.605 63.100 0.281 0.000 0.793 71 P CB 1.152 32.998 31.700 0.243 0.000 0.977 72 L N 2.282 123.552 121.223 0.078 0.000 2.360 72 L HA 0.246 4.586 4.340 0.001 0.000 0.276 72 L C 0.272 177.136 176.870 -0.010 0.000 1.121 72 L CA 0.316 55.067 54.840 -0.148 0.000 0.845 72 L CB -0.224 41.647 42.059 -0.312 0.000 1.143 72 L HN 0.290 nan 8.230 nan 0.000 0.452 73 M N 5.214 124.763 119.600 -0.084 0.000 2.180 73 M HA 0.435 4.916 4.480 0.001 0.000 0.350 73 M C -1.001 175.286 176.300 -0.022 0.000 1.125 73 M CA -0.674 54.516 55.300 -0.184 0.000 1.031 73 M CB 1.672 33.797 32.600 -0.792 0.000 1.623 73 M HN 0.247 nan 8.290 nan 0.000 0.451 74 V N 4.641 124.736 119.914 0.302 0.000 2.448 74 V HA 0.695 4.815 4.120 0.001 0.000 0.295 74 V C -0.116 176.134 176.094 0.261 0.000 1.025 74 V CA -0.703 61.637 62.300 0.067 0.000 0.859 74 V CB 1.537 33.147 31.823 -0.356 0.000 0.988 74 V HN 0.762 nan 8.190 nan 0.000 0.431 75 V N 1.999 121.961 119.914 0.081 0.000 3.156 75 V HA 0.757 4.878 4.120 0.001 0.000 0.311 75 V C -0.991 175.049 176.094 -0.090 0.000 1.208 75 V CA -0.842 61.518 62.300 0.099 0.000 1.063 75 V CB 2.295 34.170 31.823 0.087 0.000 1.098 75 V HN 0.821 nan 8.190 nan 0.000 0.452 76 H N -0.423 118.679 119.070 0.053 0.000 2.651 76 H HA 0.556 5.112 4.556 0.001 0.000 0.353 76 H C -0.250 175.086 175.328 0.013 0.000 1.178 76 H CA -0.354 55.720 56.048 0.044 0.000 1.224 76 H CB 1.207 30.991 29.762 0.036 0.000 1.702 76 H HN 0.893 nan 8.280 nan 0.000 0.550 77 Q N 1.239 121.126 119.800 0.145 0.000 2.269 77 Q HA -0.102 4.239 4.340 0.001 0.000 0.300 77 Q C -0.382 175.627 176.000 0.016 0.000 1.070 77 Q CA 0.660 56.505 55.803 0.071 0.000 0.957 77 Q CB 0.119 28.910 28.738 0.088 0.000 1.131 77 Q HN 0.710 nan 8.270 nan 0.000 0.377 78 D N 1.728 122.084 120.400 -0.073 0.000 3.006 78 D HA -0.168 4.473 4.640 0.001 0.000 0.205 78 D C -0.790 175.375 176.300 -0.226 0.000 1.075 78 D CA 1.077 54.978 54.000 -0.165 0.000 1.000 78 D CB -0.561 40.188 40.800 -0.085 0.000 1.097 78 D HN 0.604 nan 8.370 nan 0.000 0.426 79 D N -0.721 119.591 120.400 -0.146 0.000 2.371 79 D HA 0.203 4.844 4.640 0.001 0.000 0.242 79 D C 0.412 176.500 176.300 -0.353 0.000 1.218 79 D CA 0.337 54.267 54.000 -0.117 0.000 0.945 79 D CB 0.235 41.031 40.800 -0.006 0.000 1.137 79 D HN 0.064 nan 8.370 nan 0.000 0.464 80 Y N 0.017 120.228 120.300 -0.150 0.000 2.352 80 Y HA 0.372 4.923 4.550 0.000 0.000 0.339 80 Y C 0.197 175.902 175.900 -0.325 0.000 0.992 80 Y CA -0.770 57.178 58.100 -0.253 0.000 1.100 80 Y CB 1.292 39.647 38.460 -0.175 0.000 1.192 80 Y HN 0.108 nan 8.280 nan 0.000 0.458 81 L N 3.885 124.798 121.223 -0.517 0.000 2.264 81 L HA 0.436 4.777 4.340 0.001 0.000 0.289 81 L C -0.515 176.137 176.870 -0.364 0.000 1.044 81 L CA -0.301 54.238 54.840 -0.500 0.000 0.807 81 L CB 0.772 42.235 42.059 -0.993 0.000 1.192 81 L HN 0.712 nan 8.230 nan 0.000 0.425 82 E N 5.163 125.306 120.200 -0.096 0.000 2.141 82 E HA 0.302 4.653 4.350 0.001 0.000 0.259 82 E C -1.558 175.078 176.600 0.061 0.000 0.883 82 E CA -0.792 55.586 56.400 -0.036 0.000 0.744 82 E CB 1.465 31.140 29.700 -0.042 0.000 1.150 82 E HN 0.512 nan 8.360 nan 0.000 0.420 83 L N 4.035 125.311 121.223 0.088 0.000 2.296 83 L HA 0.467 4.807 4.340 0.001 0.000 0.286 83 L C -0.796 176.148 176.870 0.122 0.000 1.023 83 L CA -0.031 54.902 54.840 0.155 0.000 0.812 83 L CB 1.832 44.019 42.059 0.212 0.000 1.223 83 L HN 0.353 nan 8.230 nan 0.000 0.421 84 T N 6.608 121.228 114.554 0.110 0.000 2.738 84 T HA 0.468 4.819 4.350 0.001 0.000 0.298 84 T C -0.590 174.172 174.700 0.103 0.000 0.962 84 T CA -0.053 62.101 62.100 0.089 0.000 0.972 84 T CB 0.478 69.384 68.868 0.063 0.000 0.928 84 T HN 0.477 nan 8.240 nan 0.000 0.474 85 L N 5.593 126.881 121.223 0.108 0.000 2.313 85 L HA 0.676 5.017 4.340 0.001 0.000 0.283 85 L C -1.121 175.812 176.870 0.105 0.000 1.013 85 L CA -0.552 54.362 54.840 0.124 0.000 0.816 85 L CB 0.872 43.021 42.059 0.150 0.000 1.236 85 L HN 0.599 nan 8.230 nan 0.000 0.419 86 I N 4.548 125.176 120.570 0.097 0.000 2.436 86 I HA 0.369 4.539 4.170 0.001 0.000 0.289 86 I C -0.589 175.565 176.117 0.062 0.000 1.010 86 I CA -0.592 60.752 61.300 0.073 0.000 1.098 86 I CB 1.738 39.774 38.000 0.061 0.000 1.266 86 I HN 0.545 nan 8.210 nan 0.000 0.434 87 N N 8.472 127.212 118.700 0.066 0.000 2.609 87 N HA 0.404 5.145 4.740 0.001 0.000 0.234 87 N C -2.701 172.843 175.510 0.057 0.000 1.001 87 N CA -2.132 50.959 53.050 0.068 0.000 0.926 87 N CB 1.041 39.599 38.487 0.119 0.000 1.130 87 N HN 0.145 nan 8.380 nan 0.000 0.510 88 P HA 0.066 nan 4.420 nan 0.000 0.269 88 P C 0.454 177.777 177.300 0.039 0.000 1.215 88 P CA -0.022 63.099 63.100 0.035 0.000 0.780 88 P CB 0.549 32.264 31.700 0.025 0.000 0.898 89 E N -0.102 120.118 120.200 0.034 0.000 2.331 89 E HA -0.201 4.150 4.350 0.001 0.000 0.199 89 E C 0.953 177.572 176.600 0.032 0.000 1.008 89 E CA 1.625 58.044 56.400 0.032 0.000 0.843 89 E CB -1.085 28.631 29.700 0.026 0.000 0.761 89 E HN 0.474 nan 8.360 nan 0.000 0.507 90 T N -1.496 113.076 114.554 0.029 0.000 2.995 90 T HA -0.046 4.304 4.350 0.001 0.000 0.269 90 T C 0.806 175.527 174.700 0.035 0.000 1.091 90 T CA 0.244 62.361 62.100 0.028 0.000 1.128 90 T CB -0.279 68.602 68.868 0.022 0.000 0.891 90 T HN -0.002 nan 8.240 nan 0.000 0.492 91 N N 2.068 120.794 118.700 0.044 0.000 2.424 91 N HA 0.255 4.996 4.740 0.001 0.000 0.257 91 N C 1.364 176.915 175.510 0.068 0.000 1.250 91 N CA 0.497 53.585 53.050 0.064 0.000 0.946 91 N CB 1.365 39.908 38.487 0.095 0.000 1.175 91 N HN 0.488 nan 8.380 nan 0.000 0.477 92 T N -2.833 111.766 114.554 0.074 0.000 2.971 92 T HA 0.330 4.681 4.350 0.001 0.000 0.252 92 T C 0.693 175.416 174.700 0.038 0.000 1.022 92 T CA 0.095 62.226 62.100 0.052 0.000 0.980 92 T CB 0.055 68.952 68.868 0.048 0.000 1.044 92 T HN 0.221 nan 8.240 nan 0.000 0.501 93 L N 1.414 122.658 121.223 0.035 0.000 2.319 93 L HA 0.614 4.954 4.340 0.001 0.000 0.267 93 L C 0.188 176.953 176.870 -0.176 0.000 1.011 93 L CA -1.421 53.373 54.840 -0.078 0.000 0.818 93 L CB 1.801 43.769 42.059 -0.151 0.000 1.316 93 L HN 0.121 nan 8.230 nan 0.000 0.432 94 M N 2.013 121.503 119.600 -0.184 0.000 2.238 94 M HA 0.259 4.740 4.480 0.001 0.000 0.347 94 M C -0.994 175.070 176.300 -0.394 0.000 1.173 94 M CA 0.491 55.691 55.300 -0.166 0.000 1.147 94 M CB 0.151 32.699 32.600 -0.088 0.000 1.547 94 M HN 0.548 nan 8.290 nan 0.000 0.455 95 H N 2.777 121.867 119.070 0.034 0.000 2.946 95 H HA 0.574 5.130 4.556 0.001 0.000 0.365 95 H C -0.926 174.418 175.328 0.026 0.000 1.197 95 H CA -0.694 55.366 56.048 0.021 0.000 1.131 95 H CB 1.929 31.700 29.762 0.014 0.000 1.849 95 H HN 0.786 nan 8.280 nan 0.000 0.555 96 N N 0.458 119.269 118.700 0.185 0.000 3.439 96 N HA 0.382 5.123 4.740 0.001 0.000 0.313 96 N C -1.460 174.174 175.510 0.206 0.000 1.598 96 N CA -0.715 52.426 53.050 0.151 0.000 0.830 96 N CB 1.857 40.389 38.487 0.075 0.000 1.849 96 N HN 0.618 nan 8.380 nan 0.000 0.598 97 I N -0.403 120.230 120.570 0.104 0.000 2.607 97 I HA 0.334 4.505 4.170 0.001 0.000 0.290 97 I C -1.827 174.199 176.117 -0.153 0.000 1.129 97 I CA -0.497 60.785 61.300 -0.029 0.000 1.042 97 I CB 1.753 39.620 38.000 -0.221 0.000 1.242 97 I HN 0.586 nan 8.210 nan 0.000 0.421 98 D N 7.336 127.565 120.400 -0.285 0.000 2.344 98 D HA 0.327 4.968 4.640 0.001 0.000 0.239 98 D C -1.529 174.539 176.300 -0.386 0.000 1.064 98 D CA -0.027 53.800 54.000 -0.289 0.000 0.829 98 D CB 0.899 41.477 40.800 -0.369 0.000 1.129 98 D HN 0.217 nan 8.370 nan 0.000 0.506 99 F N 2.920 122.730 119.950 -0.234 0.000 2.385 99 F HA 0.263 4.791 4.527 0.001 0.000 0.360 99 F C 1.840 177.539 175.800 -0.168 0.000 1.122 99 F CA -0.562 57.282 58.000 -0.261 0.000 1.090 99 F CB 1.220 39.867 39.000 -0.589 0.000 1.150 99 F HN 0.519 nan 8.300 nan 0.000 0.472 100 H N 1.961 121.043 119.070 0.020 0.000 2.489 100 H HA -0.129 4.428 4.556 0.001 0.000 0.293 100 H C 1.936 177.184 175.328 -0.133 0.000 1.066 100 H CA 0.630 56.705 56.048 0.045 0.000 1.305 100 H CB 0.425 30.322 29.762 0.224 0.000 1.386 100 H HN 0.764 nan 8.280 nan 0.000 0.551 101 A N 1.124 123.748 122.820 -0.327 0.000 2.066 101 A HA 0.199 4.520 4.320 0.001 0.000 0.218 101 A C 1.472 178.659 177.584 -0.661 0.000 1.157 101 A CA 0.651 52.053 52.037 -1.057 0.000 0.670 101 A CB -0.108 18.369 19.000 -0.871 0.000 0.804 101 A HN 0.338 nan 8.150 nan 0.000 0.453 102 A N -0.983 121.430 122.820 -0.680 0.000 2.252 102 A HA 0.625 4.945 4.320 0.001 0.000 0.305 102 A C -0.031 177.370 177.584 -0.305 0.000 1.097 102 A CA -0.138 51.464 52.037 -0.725 0.000 0.849 102 A CB 0.473 18.747 19.000 -1.210 0.000 1.142 102 A HN 0.172 nan 8.150 nan 0.000 0.499 103 T N 0.386 114.832 114.554 -0.180 0.000 2.847 103 T HA 0.673 5.024 4.350 0.001 0.000 0.291 103 T C -0.030 174.640 174.700 -0.050 0.000 0.998 103 T CA 0.484 62.532 62.100 -0.086 0.000 0.967 103 T CB 0.901 69.742 68.868 -0.045 0.000 0.954 103 T HN 2.200 nan 8.240 nan 0.000 0.441 104 G N 1.894 110.669 108.800 -0.041 0.000 2.515 104 G HA2 0.426 4.387 3.960 0.001 0.000 0.686 104 G HA3 0.426 4.387 3.960 0.001 0.000 0.686 104 G C 0.133 175.025 174.900 -0.014 0.000 1.274 104 G CA -0.290 44.800 45.100 -0.016 0.000 0.874 104 G HN 1.766 nan 8.290 nan 0.000 0.631 105 A N -0.314 122.506 122.820 0.000 0.000 2.511 105 A HA 0.094 4.414 4.320 0.001 0.000 0.297 105 A C 1.502 179.087 177.584 0.002 0.000 1.476 105 A CA 1.688 53.729 52.037 0.007 0.000 0.757 105 A CB -1.859 17.151 19.000 0.017 0.000 1.072 105 A HN 2.535 nan 8.150 nan 0.000 0.413 106 L N -3.528 117.694 121.223 -0.002 0.000 3.737 106 L HA -0.289 4.051 4.340 0.001 0.000 0.418 106 L C 1.615 178.476 176.870 -0.014 0.000 1.216 106 L CA 0.799 55.638 54.840 -0.001 0.000 0.915 106 L CB -2.047 40.019 42.059 0.012 0.000 1.834 106 L HN 2.358 nan 8.230 nan 0.000 0.943 107 G N -1.807 106.972 108.800 -0.035 0.000 2.162 107 G HA2 0.026 3.986 3.960 0.001 0.000 0.260 107 G HA3 0.026 3.986 3.960 0.001 0.000 0.260 107 G C 1.078 175.954 174.900 -0.039 0.000 0.976 107 G CA 0.655 45.717 45.100 -0.064 0.000 0.655 107 G HN 1.805 nan 8.290 nan 0.000 0.533 108 G N -1.856 106.941 108.800 -0.004 0.000 2.284 108 G HA2 0.159 4.120 3.960 0.001 0.000 0.201 108 G HA3 0.159 4.120 3.960 0.001 0.000 0.201 108 G C 1.849 176.777 174.900 0.046 0.000 0.998 108 G CA 1.069 46.201 45.100 0.052 0.000 0.651 108 G HN 1.790 nan 8.290 nan 0.000 0.489 109 G N 0.891 109.700 108.800 0.013 0.000 2.432 109 G HA2 0.218 4.179 3.960 0.001 0.000 0.219 109 G HA3 0.218 4.179 3.960 0.001 0.000 0.219 109 G C 1.708 176.623 174.900 0.026 0.000 1.135 109 G CA 1.808 46.918 45.100 0.015 0.000 0.767 109 G HN 1.429 nan 8.290 nan 0.000 0.550 110 G N 0.283 109.097 108.800 0.023 0.000 2.534 110 G HA2 0.037 3.998 3.960 0.001 0.000 0.217 110 G HA3 0.037 3.998 3.960 0.001 0.000 0.217 110 G C 1.468 176.386 174.900 0.030 0.000 1.128 110 G CA 0.290 45.404 45.100 0.023 0.000 0.784 110 G HN 0.446 nan 8.290 nan 0.000 0.542 111 L N 0.715 121.962 121.223 0.040 0.000 2.693 111 L HA 0.199 4.539 4.340 0.001 0.000 0.235 111 L C 1.713 178.618 176.870 0.058 0.000 1.127 111 L CA 0.803 55.671 54.840 0.047 0.000 0.914 111 L CB 0.577 42.668 42.059 0.054 0.000 1.193 111 L HN 0.253 nan 8.230 nan 0.000 0.502 112 T N -5.051 109.540 114.554 0.062 0.000 3.231 112 T HA 0.205 4.555 4.350 0.001 0.000 0.292 112 T C 0.333 175.077 174.700 0.074 0.000 1.001 112 T CA -0.433 61.714 62.100 0.078 0.000 0.920 112 T CB -0.053 68.876 68.868 0.101 0.000 1.140 112 T HN 0.078 nan 8.240 nan 0.000 0.525 113 E N 2.730 122.962 120.200 0.053 0.000 2.159 113 E HA 0.313 4.664 4.350 0.001 0.000 0.272 113 E C -0.020 176.609 176.600 0.048 0.000 1.138 113 E CA -0.174 56.252 56.400 0.043 0.000 0.915 113 E CB 0.314 30.026 29.700 0.021 0.000 1.028 113 E HN 0.703 nan 8.360 nan 0.000 0.423 114 I N 0.609 121.218 120.570 0.065 0.000 2.418 114 I HA 0.374 4.544 4.170 0.001 0.000 0.287 114 I C -0.305 175.851 176.117 0.066 0.000 1.008 114 I CA -0.984 60.357 61.300 0.069 0.000 1.104 114 I CB 1.348 39.401 38.000 0.087 0.000 1.264 114 I HN 0.176 nan 8.210 nan 0.000 0.438 115 N N 6.122 124.849 118.700 0.045 0.000 2.399 115 N HA 0.298 5.038 4.740 0.001 0.000 0.250 115 N C -2.546 172.999 175.510 0.058 0.000 1.272 115 N CA -1.104 51.969 53.050 0.038 0.000 0.928 115 N CB 0.326 38.828 38.487 0.024 0.000 1.158 115 N HN 0.448 nan 8.380 nan 0.000 0.463 116 P HA 0.019 nan 4.420 nan 0.000 0.264 116 P C 0.578 177.906 177.300 0.046 0.000 1.193 116 P CA 0.866 64.003 63.100 0.062 0.000 0.763 116 P CB 0.439 32.171 31.700 0.054 0.000 0.810 117 G N 1.632 110.459 108.800 0.045 0.000 2.176 117 G HA2 -0.189 3.771 3.960 0.001 0.000 0.232 117 G HA3 -0.189 3.771 3.960 0.001 0.000 0.232 117 G C -0.034 174.888 174.900 0.037 0.000 0.986 117 G CA -0.311 44.811 45.100 0.036 0.000 0.643 117 G HN 0.539 nan 8.290 nan 0.000 0.522 118 E N 0.091 120.319 120.200 0.045 0.000 2.249 118 E HA 0.662 5.012 4.350 0.001 0.000 0.263 118 E C 0.060 176.692 176.600 0.053 0.000 0.950 118 E CA -0.730 55.698 56.400 0.046 0.000 0.827 118 E CB 1.506 31.234 29.700 0.045 0.000 1.220 118 E HN 0.494 nan 8.360 nan 0.000 0.411 119 K N -0.496 119.934 120.400 0.051 0.000 2.466 119 K HA 0.719 5.039 4.320 0.001 0.000 0.260 119 K C -1.066 175.568 176.600 0.058 0.000 1.011 119 K CA -0.758 55.563 56.287 0.058 0.000 0.871 119 K CB 2.411 34.941 32.500 0.051 0.000 1.404 119 K HN 0.403 nan 8.250 nan 0.000 0.450 120 T N 0.305 114.899 114.554 0.066 0.000 2.853 120 T HA 0.528 4.878 4.350 0.001 0.000 0.311 120 T C -1.756 172.987 174.700 0.071 0.000 1.307 120 T CA -0.828 61.311 62.100 0.066 0.000 1.019 120 T CB 0.982 69.895 68.868 0.074 0.000 1.264 120 T HN 0.572 nan 8.240 nan 0.000 0.497 121 I N 3.806 124.414 120.570 0.064 0.000 2.447 121 I HA 0.522 4.693 4.170 0.001 0.000 0.287 121 I C -1.155 175.005 176.117 0.072 0.000 1.023 121 I CA -0.963 60.376 61.300 0.064 0.000 1.083 121 I CB 1.831 39.855 38.000 0.040 0.000 1.245 121 I HN 0.403 nan 8.210 nan 0.000 0.434 122 L N 7.278 128.561 121.223 0.099 0.000 2.341 122 L HA 0.599 4.940 4.340 0.001 0.000 0.278 122 L C -0.552 176.376 176.870 0.096 0.000 1.005 122 L CA -0.192 54.719 54.840 0.119 0.000 0.818 122 L CB 1.568 43.739 42.059 0.188 0.000 1.259 122 L HN 0.597 nan 8.230 nan 0.000 0.418 123 R N 4.653 125.204 120.500 0.085 0.000 2.534 123 R HA 0.646 4.987 4.340 0.001 0.000 0.301 123 R C -1.813 174.568 176.300 0.136 0.000 0.961 123 R CA -0.567 55.560 56.100 0.045 0.000 0.871 123 R CB 1.245 31.554 30.300 0.016 0.000 1.170 123 R HN 0.665 nan 8.270 nan 0.000 0.446 124 F N 0.808 120.734 119.950 -0.040 0.000 2.599 124 F HA 0.503 5.030 4.527 0.000 0.000 0.311 124 F C -1.204 174.549 175.800 -0.079 0.000 1.076 124 F CA -1.246 56.718 58.000 -0.061 0.000 0.937 124 F CB 1.322 40.221 39.000 -0.170 0.000 1.282 124 F HN 0.296 nan 8.300 nan 0.000 0.460 125 K N 2.327 122.744 120.400 0.028 0.000 2.297 125 K HA 0.643 4.964 4.320 0.001 0.000 0.286 125 K C -0.317 176.207 176.600 -0.127 0.000 1.053 125 K CA -0.457 55.631 56.287 -0.331 0.000 0.940 125 K CB 1.114 33.419 32.500 -0.327 0.000 1.019 125 K HN 0.922 nan 8.250 nan 0.000 0.475 126 A N 3.996 126.648 122.820 -0.280 0.000 2.990 126 A HA 0.063 4.384 4.320 0.001 0.000 0.282 126 A C 1.062 178.590 177.584 -0.093 0.000 1.688 126 A CA -0.311 51.659 52.037 -0.113 0.000 1.391 126 A CB -0.669 18.238 19.000 -0.156 0.000 1.112 126 A HN 0.926 nan 8.150 nan 0.000 0.588 127 T N -1.375 113.139 114.554 -0.068 0.000 3.055 127 T HA 0.067 4.417 4.350 0.001 0.000 0.265 127 T C 0.642 175.349 174.700 0.012 0.000 1.111 127 T CA 0.900 62.974 62.100 -0.043 0.000 1.118 127 T CB -0.181 68.667 68.868 -0.034 0.000 0.909 127 T HN 0.509 nan 8.240 nan 0.000 0.501 128 K N 2.597 123.018 120.400 0.035 0.000 2.413 128 K HA 0.428 4.748 4.320 0.001 0.000 0.257 128 K C -3.072 173.687 176.600 0.264 0.000 0.946 128 K CA -2.465 53.911 56.287 0.148 0.000 0.823 128 K CB 2.161 34.788 32.500 0.212 0.000 1.109 128 K HN 0.081 nan 8.250 nan 0.000 0.427 129 P HA 0.240 nan 4.420 nan 0.000 0.281 129 P C -0.201 177.172 177.300 0.121 0.000 1.252 129 P CA 0.056 63.322 63.100 0.277 0.000 0.778 129 P CB 1.433 33.303 31.700 0.284 0.000 0.895 130 G N 1.192 109.974 108.800 -0.031 0.000 2.341 130 G HA2 0.351 4.311 3.960 0.001 0.000 0.293 130 G HA3 0.351 4.311 3.960 0.001 0.000 0.293 130 G C -1.207 173.318 174.900 -0.625 0.000 1.298 130 G CA -0.429 44.072 45.100 -0.999 0.000 0.868 130 G HN 0.471 nan 8.290 nan 0.000 0.540 131 V N -1.997 117.422 119.914 -0.825 0.000 2.481 131 V HA 0.921 5.041 4.120 0.001 0.000 0.286 131 V C -0.627 175.172 176.094 -0.492 0.000 1.042 131 V CA -0.926 61.152 62.300 -0.370 0.000 0.928 131 V CB 0.823 32.517 31.823 -0.215 0.000 0.986 131 V HN 0.725 nan 8.190 nan 0.000 0.462 132 F N 1.683 121.603 119.950 -0.049 0.000 2.578 132 F HA 0.625 5.153 4.527 0.001 0.000 0.311 132 F C 0.079 175.872 175.800 -0.011 0.000 1.094 132 F CA -1.028 56.986 58.000 0.022 0.000 0.923 132 F CB 2.220 41.269 39.000 0.082 0.000 1.230 132 F HN 0.408 nan 8.300 nan 0.000 0.450 133 V N 2.864 122.853 119.914 0.125 0.000 2.843 133 V HA 0.066 4.187 4.120 0.001 0.000 0.305 133 V C -0.682 175.289 176.094 -0.205 0.000 1.065 133 V CA -0.063 62.156 62.300 -0.136 0.000 1.116 133 V CB 0.544 32.218 31.823 -0.248 0.000 0.968 133 V HN 0.639 nan 8.190 nan 0.000 0.487 134 Y N 2.991 123.132 120.300 -0.265 0.000 2.499 134 Y HA 0.873 5.423 4.550 0.001 0.000 0.347 134 Y C -0.557 175.175 175.900 -0.281 0.000 0.987 134 Y CA -1.468 56.357 58.100 -0.457 0.000 1.044 134 Y CB 1.497 39.499 38.460 -0.763 0.000 1.245 134 Y HN 0.861 nan 8.280 nan 0.000 0.461 135 H N 0.044 119.072 119.070 -0.069 0.000 3.037 135 H HA 0.469 5.026 4.556 0.001 0.000 0.336 135 H C -1.547 173.921 175.328 0.233 0.000 1.323 135 H CA -1.491 54.628 56.048 0.117 0.000 1.159 135 H CB 0.672 30.450 29.762 0.027 0.000 1.882 135 H HN 1.138 nan 8.280 nan 0.000 0.535 136 C N 2.013 121.636 119.300 0.539 0.000 2.652 136 C HA 0.755 5.215 4.460 0.001 0.000 0.412 136 C C 0.739 175.929 174.990 0.334 0.000 1.294 136 C CA 0.713 59.957 59.018 0.376 0.000 2.127 136 C CB -1.036 26.898 27.740 0.324 0.000 2.691 136 C HN 1.001 nan 8.230 nan 0.000 0.615 137 A N 6.387 129.299 122.820 0.154 0.000 3.307 137 A HA 0.513 4.833 4.320 0.001 0.000 0.289 137 A C -2.933 174.652 177.584 0.003 0.000 1.138 137 A CA -0.683 51.434 52.037 0.133 0.000 0.860 137 A CB 0.242 19.347 19.000 0.176 0.000 1.318 137 A HN 0.706 nan 8.150 nan 0.000 0.551 138 P HA 0.354 nan 4.420 nan 0.000 0.276 138 P C -2.666 174.594 177.300 -0.066 0.000 1.253 138 P CA -1.076 61.927 63.100 -0.161 0.000 0.766 138 P CB 0.189 31.656 31.700 -0.387 0.000 0.845 139 P HA -0.069 nan 4.420 nan 0.000 0.259 139 P C 1.196 178.500 177.300 0.006 0.000 1.163 139 P CA 1.688 64.789 63.100 0.002 0.000 0.760 139 P CB -0.087 31.613 31.700 0.000 0.000 0.762 140 G N 3.124 111.942 108.800 0.030 0.000 2.205 140 G HA2 -0.272 3.688 3.960 0.001 0.000 0.261 140 G HA3 -0.272 3.688 3.960 0.001 0.000 0.261 140 G C 0.526 175.477 174.900 0.084 0.000 0.980 140 G CA 0.122 45.248 45.100 0.043 0.000 0.632 140 G HN 0.497 nan 8.290 nan 0.000 0.533 141 M N 0.604 120.263 119.600 0.097 0.000 2.625 141 M HA 0.303 4.783 4.480 0.001 0.000 0.396 141 M C 1.861 178.306 176.300 0.243 0.000 1.174 141 M CA -0.001 55.432 55.300 0.222 0.000 0.898 141 M CB 0.472 33.205 32.600 0.222 0.000 1.450 141 M HN 0.054 nan 8.290 nan 0.000 0.522 142 V N 2.285 122.295 119.914 0.160 0.000 2.223 142 V HA -0.139 3.981 4.120 0.001 0.000 0.244 142 V C -0.334 175.878 176.094 0.197 0.000 1.045 142 V CA 2.148 64.540 62.300 0.154 0.000 1.000 142 V CB -1.811 30.091 31.823 0.132 0.000 0.635 142 V HN 0.251 nan 8.190 nan 0.000 0.445 143 P HA -0.189 nan 4.420 nan 0.000 0.218 143 P C 1.429 178.878 177.300 0.248 0.000 1.149 143 P CA 1.538 64.723 63.100 0.142 0.000 0.817 143 P CB -0.183 31.561 31.700 0.073 0.000 0.785 144 W N 1.309 122.697 121.300 0.146 0.000 2.335 144 W HA -0.182 4.478 4.660 0.001 0.000 0.311 144 W C 2.466 179.113 176.519 0.213 0.000 1.213 144 W CA 1.660 59.119 57.345 0.190 0.000 1.274 144 W CB -1.324 28.319 29.460 0.305 0.000 1.148 144 W HN 0.120 nan 8.180 nan 0.000 0.498 145 H N -1.504 117.583 119.070 0.029 0.000 2.357 145 H HA -0.130 4.426 4.556 0.001 0.000 0.301 145 H C 2.181 177.488 175.328 -0.035 0.000 1.082 145 H CA 1.904 57.883 56.048 -0.114 0.000 1.342 145 H CB -0.423 29.343 29.762 0.007 0.000 1.389 145 H HN -0.011 nan 8.280 nan 0.000 0.511 146 V N 1.315 121.324 119.914 0.158 0.000 2.295 146 V HA -0.197 3.924 4.120 0.001 0.000 0.246 146 V C 2.645 178.771 176.094 0.053 0.000 1.049 146 V CA 1.747 64.092 62.300 0.076 0.000 1.024 146 V CB -0.492 31.314 31.823 -0.028 0.000 0.648 146 V HN 0.392 nan 8.190 nan 0.000 0.447 147 V N -2.897 117.074 119.914 0.096 0.000 3.573 147 V HA 0.149 4.270 4.120 0.001 0.000 0.270 147 V C 1.534 177.773 176.094 0.241 0.000 1.221 147 V CA 1.258 63.658 62.300 0.168 0.000 1.163 147 V CB -0.063 31.937 31.823 0.295 0.000 0.847 147 V HN 0.402 nan 8.190 nan 0.000 0.468 148 S N 0.904 116.653 115.700 0.081 0.000 2.577 148 S HA 0.483 4.953 4.470 0.001 0.000 0.219 148 S C 1.570 176.240 174.600 0.117 0.000 0.962 148 S CA 0.627 58.849 58.200 0.037 0.000 0.921 148 S CB 0.253 63.243 63.200 -0.350 0.000 0.789 148 S HN 1.335 nan 8.310 nan 0.000 0.497 149 G N 1.656 110.533 108.800 0.128 0.000 2.141 149 G HA2 -0.259 3.702 3.960 0.001 0.000 0.231 149 G HA3 -0.259 3.702 3.960 0.001 0.000 0.231 149 G C 0.213 175.145 174.900 0.054 0.000 0.984 149 G CA 0.067 45.221 45.100 0.091 0.000 0.660 149 G HN 0.492 nan 8.290 nan 0.000 0.525 150 M N 1.549 121.172 119.600 0.037 0.000 3.586 150 M HA 0.392 4.872 4.480 0.001 0.000 0.225 150 M C 0.347 176.845 176.300 0.331 0.000 1.428 150 M CA 0.216 55.548 55.300 0.055 0.000 1.613 150 M CB -0.671 31.882 32.600 -0.079 0.000 1.063 150 M HN 0.584 nan 8.290 nan 0.000 0.593 151 N N -0.375 118.501 118.700 0.294 0.000 2.710 151 N HA 0.864 5.604 4.740 0.001 0.000 0.257 151 N C -0.803 174.608 175.510 -0.165 0.000 1.327 151 N CA -0.869 52.246 53.050 0.107 0.000 0.861 151 N CB 1.380 39.882 38.487 0.024 0.000 1.532 151 N HN 0.155 nan 8.380 nan 0.000 0.499 152 G N -0.770 107.565 108.800 -0.775 0.000 2.772 152 G HA2 0.890 4.850 3.960 0.001 0.000 0.284 152 G HA3 0.890 4.850 3.960 0.001 0.000 0.284 152 G C -1.762 172.596 174.900 -0.903 0.000 1.217 152 G CA -0.290 44.307 45.100 -0.838 0.000 0.831 152 G HN 1.067 nan 8.290 nan 0.000 0.523 153 A N -0.985 121.375 122.820 -0.766 0.000 2.609 153 A HA 0.822 5.142 4.320 0.001 0.000 0.291 153 A C -1.045 176.491 177.584 -0.079 0.000 1.096 153 A CA -0.172 51.640 52.037 -0.374 0.000 0.684 153 A CB 1.247 20.017 19.000 -0.383 0.000 1.282 153 A HN 1.895 nan 8.150 nan 0.000 0.412 154 I N -1.746 118.873 120.570 0.082 0.000 3.002 154 I HA 0.860 5.031 4.170 0.001 0.000 0.310 154 I C -0.768 175.381 176.117 0.054 0.000 1.087 154 I CA -1.164 60.183 61.300 0.078 0.000 1.017 154 I CB 2.231 40.343 38.000 0.187 0.000 1.226 154 I HN 0.791 nan 8.210 nan 0.000 0.443 155 M N 4.762 124.365 119.600 0.004 0.000 2.253 155 M HA 0.555 5.035 4.480 0.001 0.000 0.314 155 M C -1.877 174.465 176.300 0.070 0.000 1.019 155 M CA -0.691 54.633 55.300 0.039 0.000 0.932 155 M CB 1.837 34.408 32.600 -0.048 0.000 1.606 155 M HN 0.537 nan 8.290 nan 0.000 0.430 156 V N 6.756 126.778 119.914 0.181 0.000 2.294 156 V HA 0.339 4.460 4.120 0.001 0.000 0.272 156 V C -0.055 176.154 176.094 0.191 0.000 1.027 156 V CA -0.592 61.796 62.300 0.147 0.000 0.823 156 V CB 0.713 32.660 31.823 0.207 0.000 1.030 156 V HN 0.829 nan 8.190 nan 0.000 0.457 157 L N 7.050 128.258 121.223 -0.026 0.000 2.417 157 L HA 0.354 4.694 4.340 0.001 0.000 0.268 157 L C -2.070 174.828 176.870 0.047 0.000 1.158 157 L CA -1.558 53.235 54.840 -0.077 0.000 0.819 157 L CB 0.994 42.854 42.059 -0.332 0.000 1.112 157 L HN 0.369 nan 8.230 nan 0.000 0.458 158 P HA 0.085 nan 4.420 nan 0.000 0.269 158 P C -0.017 177.390 177.300 0.178 0.000 1.209 158 P CA -0.200 62.965 63.100 0.108 0.000 0.776 158 P CB 0.487 32.231 31.700 0.074 0.000 0.876 159 R N 1.532 122.130 120.500 0.164 0.000 2.159 159 R HA -0.133 4.208 4.340 0.001 0.000 0.237 159 R C 0.814 177.166 176.300 0.087 0.000 1.131 159 R CA 1.154 57.331 56.100 0.130 0.000 0.982 159 R CB -0.213 30.117 30.300 0.051 0.000 0.868 159 R HN 0.529 nan 8.270 nan 0.000 0.453 160 E N 0.327 120.591 120.200 0.106 0.000 2.419 160 E HA 0.145 4.496 4.350 0.001 0.000 0.190 160 E C 0.733 177.376 176.600 0.071 0.000 1.040 160 E CA 0.247 56.717 56.400 0.116 0.000 0.900 160 E CB 0.285 30.094 29.700 0.182 0.000 1.054 160 E HN 0.424 nan 8.360 nan 0.000 0.462 161 G N 0.862 109.674 108.800 0.020 0.000 2.750 161 G HA2 -0.297 3.663 3.960 0.001 0.000 0.228 161 G HA3 -0.297 3.663 3.960 0.001 0.000 0.228 161 G C -0.204 174.514 174.900 -0.303 0.000 1.367 161 G CA -0.459 44.560 45.100 -0.135 0.000 0.871 161 G HN 0.217 nan 8.290 nan 0.000 0.560 162 L N 0.565 121.530 121.223 -0.430 0.000 2.417 162 L HA 0.621 4.962 4.340 0.001 0.000 0.268 162 L C 0.650 177.152 176.870 -0.613 0.000 1.158 162 L CA -0.405 54.137 54.840 -0.497 0.000 0.819 162 L CB 0.973 42.756 42.059 -0.460 0.000 1.112 162 L HN 0.699 nan 8.230 nan 0.000 0.458 163 H N -1.273 117.728 119.070 -0.115 0.000 2.928 163 H HA 0.290 4.846 4.556 0.001 0.000 0.371 163 H C -0.879 174.436 175.328 -0.021 0.000 1.186 163 H CA -1.018 54.980 56.048 -0.084 0.000 1.134 163 H CB 1.279 31.013 29.762 -0.048 0.000 1.824 163 H HN 0.612 nan 8.280 nan 0.000 0.554 164 D N -0.020 120.350 120.400 -0.050 0.000 2.414 164 D HA 0.086 4.726 4.640 0.001 0.000 0.259 164 D C 1.571 177.906 176.300 0.057 0.000 1.269 164 D CA -0.253 53.679 54.000 -0.114 0.000 1.028 164 D CB 0.079 40.744 40.800 -0.226 0.000 1.093 164 D HN 0.690 nan 8.370 nan 0.000 0.545 165 G N -1.246 107.587 108.800 0.055 0.000 2.653 165 G HA2 -0.186 3.775 3.960 0.001 0.000 0.212 165 G HA3 -0.186 3.775 3.960 0.001 0.000 0.212 165 G C 0.806 175.733 174.900 0.044 0.000 1.138 165 G CA 0.348 45.485 45.100 0.062 0.000 0.782 165 G HN 0.411 nan 8.290 nan 0.000 0.535 166 K N -0.941 119.479 120.400 0.034 0.000 2.469 166 K HA 0.392 4.713 4.320 0.001 0.000 0.204 166 K C 1.355 177.957 176.600 0.004 0.000 1.047 166 K CA 0.385 56.682 56.287 0.017 0.000 1.072 166 K CB 1.007 33.517 32.500 0.016 0.000 0.863 166 K HN 0.139 nan 8.250 nan 0.000 0.530 167 G N 1.313 110.116 108.800 0.006 0.000 2.205 167 G HA2 -0.372 3.588 3.960 0.001 0.000 0.261 167 G HA3 -0.372 3.588 3.960 0.001 0.000 0.261 167 G C 0.042 174.980 174.900 0.063 0.000 0.980 167 G CA 0.305 45.377 45.100 -0.047 0.000 0.632 167 G HN 0.287 nan 8.290 nan 0.000 0.533 168 K N 1.360 121.798 120.400 0.063 0.000 2.416 168 K HA 0.580 4.900 4.320 0.001 0.000 0.283 168 K C 1.044 177.675 176.600 0.051 0.000 1.037 168 K CA 0.157 56.477 56.287 0.053 0.000 0.995 168 K CB 0.314 32.810 32.500 -0.007 0.000 0.938 168 K HN 0.653 nan 8.250 nan 0.000 0.475 169 A N 4.943 127.783 122.820 0.034 0.000 2.498 169 A HA 0.217 4.537 4.320 0.001 0.000 0.239 169 A C -0.431 176.984 177.584 -0.282 0.000 1.068 169 A CA -0.012 51.901 52.037 -0.206 0.000 0.766 169 A CB 0.069 18.963 19.000 -0.177 0.000 1.003 169 A HN 0.761 nan 8.150 nan 0.000 0.497 170 L N 2.564 123.547 121.223 -0.400 0.000 2.343 170 L HA 0.407 4.748 4.340 0.001 0.000 0.278 170 L C -0.454 176.294 176.870 -0.203 0.000 0.996 170 L CA -0.214 54.351 54.840 -0.458 0.000 0.831 170 L CB 2.118 43.708 42.059 -0.783 0.000 1.232 170 L HN 0.715 nan 8.230 nan 0.000 0.413 171 T N 1.896 116.449 114.554 -0.001 0.000 2.815 171 T HA 0.424 4.775 4.350 0.001 0.000 0.289 171 T C -0.581 174.257 174.700 0.230 0.000 1.000 171 T CA -0.465 61.641 62.100 0.010 0.000 0.958 171 T CB 0.558 69.374 68.868 -0.087 0.000 0.944 171 T HN 0.297 nan 8.240 nan 0.000 0.442 172 Y N 0.840 121.290 120.300 0.251 0.000 2.307 172 Y HA 0.526 5.076 4.550 0.001 0.000 0.324 172 Y C 0.699 176.605 175.900 0.010 0.000 1.238 172 Y CA -1.036 57.107 58.100 0.072 0.000 1.280 172 Y CB 0.591 39.032 38.460 -0.032 0.000 1.248 172 Y HN 0.406 nan 8.280 nan 0.000 0.508 173 D N 0.946 121.428 120.400 0.136 0.000 2.262 173 D HA 0.056 4.696 4.640 0.001 0.000 0.212 173 D C -0.136 176.235 176.300 0.119 0.000 0.964 173 D CA 0.998 55.045 54.000 0.077 0.000 0.875 173 D CB 0.339 41.170 40.800 0.052 0.000 0.996 173 D HN 0.565 nan 8.370 nan 0.000 0.497 174 K N 0.166 120.654 120.400 0.146 0.000 2.443 174 K HA 0.625 4.945 4.320 0.001 0.000 0.251 174 K C -0.912 175.667 176.600 -0.034 0.000 0.972 174 K CA -0.689 55.618 56.287 0.034 0.000 0.833 174 K CB 3.288 35.746 32.500 -0.071 0.000 1.317 174 K HN -0.120 nan 8.250 nan 0.000 0.441 175 I N 1.605 122.055 120.570 -0.200 0.000 2.619 175 I HA 0.426 4.597 4.170 0.001 0.000 0.292 175 I C -1.818 174.089 176.117 -0.350 0.000 1.100 175 I CA -0.758 60.364 61.300 -0.295 0.000 1.043 175 I CB 1.267 39.075 38.000 -0.319 0.000 1.239 175 I HN 0.570 nan 8.210 nan 0.000 0.420 176 Y N 6.077 126.350 120.300 -0.044 0.000 2.499 176 Y HA 0.423 4.973 4.550 0.001 0.000 0.347 176 Y C -1.126 174.762 175.900 -0.019 0.000 0.987 176 Y CA -0.576 57.478 58.100 -0.076 0.000 1.044 176 Y CB 1.824 40.191 38.460 -0.156 0.000 1.245 176 Y HN 0.422 nan 8.280 nan 0.000 0.461 177 Y N 2.460 122.761 120.300 0.002 0.000 2.345 177 Y HA 0.665 5.215 4.550 0.001 0.000 0.331 177 Y C -1.482 174.327 175.900 -0.151 0.000 0.959 177 Y CA -1.796 56.263 58.100 -0.067 0.000 1.204 177 Y CB 0.793 39.222 38.460 -0.050 0.000 1.135 177 Y HN 0.352 nan 8.280 nan 0.000 0.477 178 V N 6.490 126.102 119.914 -0.503 0.000 2.333 178 V HA 0.548 4.668 4.120 0.001 0.000 0.274 178 V C 0.535 176.052 176.094 -0.962 0.000 1.028 178 V CA -0.430 61.404 62.300 -0.777 0.000 0.851 178 V CB 1.049 32.389 31.823 -0.804 0.000 1.000 178 V HN 0.990 nan 8.190 nan 0.000 0.456 179 G N 3.539 111.767 108.800 -0.953 0.000 2.319 179 G HA2 0.537 4.497 3.960 0.001 0.000 0.308 179 G HA3 0.537 4.497 3.960 0.001 0.000 0.308 179 G C -0.536 174.204 174.900 -0.266 0.000 1.117 179 G CA -0.319 44.426 45.100 -0.591 0.000 0.903 179 G HN 0.711 nan 8.290 nan 0.000 0.436 180 E N 1.362 121.492 120.200 -0.116 0.000 2.175 180 E HA 0.440 4.790 4.350 0.001 0.000 0.278 180 E C -0.789 175.769 176.600 -0.070 0.000 0.969 180 E CA -0.691 55.761 56.400 0.087 0.000 0.796 180 E CB 1.279 31.176 29.700 0.328 0.000 1.104 180 E HN 0.336 nan 8.360 nan 0.000 0.395 181 Q N 3.558 123.239 119.800 -0.199 0.000 2.321 181 Q HA 0.203 4.543 4.340 0.001 0.000 0.270 181 Q C -1.801 173.887 176.000 -0.520 0.000 1.032 181 Q CA -0.828 54.721 55.803 -0.423 0.000 0.784 181 Q CB 1.339 29.658 28.738 -0.699 0.000 1.264 181 Q HN 0.562 nan 8.270 nan 0.000 0.448 182 D N 3.278 123.440 120.400 -0.396 0.000 2.249 182 D HA 0.301 4.942 4.640 0.001 0.000 0.246 182 D C -0.777 175.268 176.300 -0.424 0.000 1.114 182 D CA -0.133 53.654 54.000 -0.356 0.000 0.854 182 D CB 0.481 41.189 40.800 -0.153 0.000 1.132 182 D HN 0.204 nan 8.370 nan 0.000 0.461 183 F N 0.984 120.760 119.950 -0.289 0.000 2.492 183 F HA 0.363 4.890 4.527 0.001 0.000 0.327 183 F C -0.427 175.116 175.800 -0.428 0.000 1.079 183 F CA -1.161 56.722 58.000 -0.194 0.000 0.967 183 F CB 1.538 40.450 39.000 -0.147 0.000 1.169 183 F HN 0.202 nan 8.300 nan 0.000 0.472 184 Y N 1.561 122.045 120.300 0.307 0.000 2.787 184 Y HA 0.477 5.027 4.550 0.001 0.000 0.352 184 Y C -0.618 175.404 175.900 0.204 0.000 1.027 184 Y CA -0.937 57.294 58.100 0.219 0.000 1.219 184 Y CB 0.976 39.535 38.460 0.165 0.000 1.110 184 Y HN 0.140 nan 8.280 nan 0.000 0.614 185 V N 4.396 124.482 119.914 0.286 0.000 2.385 185 V HA 0.314 4.435 4.120 0.001 0.000 0.269 185 V C -2.160 174.168 176.094 0.390 0.000 1.043 185 V CA -2.342 60.113 62.300 0.258 0.000 0.906 185 V CB 1.028 32.862 31.823 0.018 0.000 0.995 185 V HN 0.387 nan 8.190 nan 0.000 0.467 186 P HA 0.234 nan 4.420 nan 0.000 0.267 186 P C -0.375 177.094 177.300 0.282 0.000 1.200 186 P CA 0.043 63.320 63.100 0.295 0.000 0.772 186 P CB 0.580 32.470 31.700 0.318 0.000 0.855 187 R N 1.443 122.028 120.500 0.141 0.000 2.778 187 R HA 0.394 4.735 4.340 0.001 0.000 0.277 187 R C 0.155 176.456 176.300 0.001 0.000 0.977 187 R CA -0.768 55.334 56.100 0.003 0.000 0.950 187 R CB 0.996 31.223 30.300 -0.122 0.000 1.165 187 R HN 0.500 nan 8.270 nan 0.000 0.474 188 D N 0.029 120.407 120.400 -0.037 0.000 2.478 188 D HA 0.016 4.657 4.640 0.001 0.000 0.274 188 D C 0.476 176.753 176.300 -0.039 0.000 1.234 188 D CA -0.389 53.593 54.000 -0.030 0.000 1.069 188 D CB 0.458 41.235 40.800 -0.037 0.000 1.113 188 D HN 0.284 nan 8.370 nan 0.000 0.571 189 E N -0.777 119.405 120.200 -0.030 0.000 2.265 189 E HA -0.127 4.224 4.350 0.001 0.000 0.196 189 E C 0.628 177.204 176.600 -0.039 0.000 0.996 189 E CA 0.797 57.179 56.400 -0.029 0.000 0.832 189 E CB -0.570 29.117 29.700 -0.021 0.000 0.756 189 E HN 0.527 nan 8.360 nan 0.000 0.491 190 N N -0.588 118.083 118.700 -0.048 0.000 2.270 190 N HA 0.149 4.889 4.740 0.001 0.000 0.198 190 N C 0.753 176.215 175.510 -0.079 0.000 1.117 190 N CA 0.397 53.415 53.050 -0.053 0.000 0.845 190 N CB 1.050 39.510 38.487 -0.045 0.000 0.980 190 N HN 0.145 nan 8.380 nan 0.000 0.486 191 G N 1.502 110.241 108.800 -0.103 0.000 2.153 191 G HA2 -0.346 3.614 3.960 0.001 0.000 0.252 191 G HA3 -0.346 3.614 3.960 0.001 0.000 0.252 191 G C 0.044 174.787 174.900 -0.261 0.000 0.994 191 G CA 0.105 45.105 45.100 -0.166 0.000 0.698 191 G HN 0.393 nan 8.290 nan 0.000 0.521 192 K N 0.190 120.474 120.400 -0.192 0.000 2.172 192 K HA 0.499 4.820 4.320 0.001 0.000 0.276 192 K C 0.055 176.549 176.600 -0.176 0.000 1.013 192 K CA -0.850 55.331 56.287 -0.176 0.000 0.913 192 K CB 0.449 32.906 32.500 -0.072 0.000 1.055 192 K HN 0.151 nan 8.250 nan 0.000 0.461 193 Y N 2.987 123.299 120.300 0.021 0.000 2.511 193 Y HA -0.004 4.546 4.550 0.001 0.000 0.332 193 Y C 0.622 176.517 175.900 -0.008 0.000 1.177 193 Y CA 0.181 58.301 58.100 0.034 0.000 1.422 193 Y CB 0.628 39.124 38.460 0.061 0.000 1.271 193 Y HN 0.353 nan 8.280 nan 0.000 0.550 194 K N 3.849 124.338 120.400 0.149 0.000 2.154 194 K HA 0.347 4.668 4.320 0.001 0.000 0.264 194 K C -0.571 175.951 176.600 -0.130 0.000 1.008 194 K CA -0.769 55.473 56.287 -0.075 0.000 0.937 194 K CB 0.896 33.280 32.500 -0.194 0.000 1.002 194 K HN 0.516 nan 8.250 nan 0.000 0.469 195 K N 1.660 121.886 120.400 -0.290 0.000 2.267 195 K HA 0.429 4.749 4.320 0.001 0.000 0.246 195 K C -1.152 175.212 176.600 -0.394 0.000 0.954 195 K CA -0.764 55.420 56.287 -0.171 0.000 0.824 195 K CB 1.284 33.749 32.500 -0.057 0.000 1.167 195 K HN 0.399 nan 8.250 nan 0.000 0.431 196 Y N -0.235 120.166 120.300 0.169 0.000 2.609 196 Y HA 0.198 4.749 4.550 0.001 0.000 0.342 196 Y C 0.551 176.588 175.900 0.230 0.000 1.058 196 Y CA -0.884 57.304 58.100 0.147 0.000 1.055 196 Y CB 1.732 40.225 38.460 0.056 0.000 1.292 196 Y HN 0.498 nan 8.280 nan 0.000 0.476 197 E N 0.746 121.115 120.200 0.282 0.000 2.501 197 E HA 0.493 4.843 4.350 0.001 0.000 0.201 197 E C -0.647 176.065 176.600 0.187 0.000 1.016 197 E CA -0.041 56.492 56.400 0.222 0.000 0.920 197 E CB 0.905 30.682 29.700 0.128 0.000 1.023 197 E HN 0.569 nan 8.360 nan 0.000 0.474 198 A N 0.492 123.343 122.820 0.052 0.000 2.589 198 A HA 0.521 4.841 4.320 0.001 0.000 0.296 198 A C -2.408 174.915 177.584 -0.435 0.000 1.062 198 A CA -1.111 50.885 52.037 -0.068 0.000 0.686 198 A CB 1.244 20.246 19.000 0.004 0.000 1.282 198 A HN -0.217 nan 8.150 nan 0.000 0.404 199 P HA -0.067 nan 4.420 nan 0.000 0.215 199 P C 1.705 179.052 177.300 0.079 0.000 1.153 199 P CA 2.190 65.169 63.100 -0.201 0.000 0.853 199 P CB 0.180 31.888 31.700 0.013 0.000 0.788 200 G N -0.089 108.766 108.800 0.092 0.000 2.450 200 G HA2 -0.247 3.714 3.960 0.001 0.000 0.220 200 G HA3 -0.247 3.714 3.960 0.001 0.000 0.220 200 G C 1.115 175.984 174.900 -0.052 0.000 1.130 200 G CA 0.853 45.981 45.100 0.046 0.000 0.760 200 G HN 0.183 nan 8.290 nan 0.000 0.557 201 D N 0.913 121.259 120.400 -0.090 0.000 2.178 201 D HA -0.000 4.640 4.640 0.001 0.000 0.201 201 D C 2.655 178.763 176.300 -0.320 0.000 0.980 201 D CA 1.105 55.055 54.000 -0.082 0.000 0.842 201 D CB -0.262 40.572 40.800 0.056 0.000 0.948 201 D HN 0.353 nan 8.370 nan 0.000 0.472 202 A N -0.357 122.103 122.820 -0.600 0.000 2.123 202 A HA -0.085 4.236 4.320 0.001 0.000 0.214 202 A C 1.948 179.279 177.584 -0.422 0.000 1.152 202 A CA 0.314 51.739 52.037 -1.020 0.000 0.728 202 A CB -0.685 17.847 19.000 -0.780 0.000 0.814 202 A HN 0.305 nan 8.150 nan 0.000 0.464 203 Y N 0.839 120.887 120.300 -0.420 0.000 2.030 203 Y HA -0.308 4.243 4.550 0.001 0.000 0.274 203 Y C 2.343 177.955 175.900 -0.480 0.000 1.153 203 Y CA 2.550 60.246 58.100 -0.673 0.000 1.115 203 Y CB -0.278 37.602 38.460 -0.967 0.000 0.969 203 Y HN 0.466 nan 8.280 nan 0.000 0.488 204 E N -0.175 119.776 120.200 -0.415 0.000 2.058 204 E HA -0.265 4.086 4.350 0.001 0.000 0.194 204 E C 1.738 178.160 176.600 -0.298 0.000 0.997 204 E CA 1.790 57.959 56.400 -0.384 0.000 0.801 204 E CB -0.218 29.404 29.700 -0.129 0.000 0.746 204 E HN 0.551 nan 8.360 nan 0.000 0.450 205 D N -0.403 119.889 120.400 -0.179 0.000 2.144 205 D HA -0.117 4.524 4.640 0.001 0.000 0.199 205 D C 1.934 178.194 176.300 -0.066 0.000 0.984 205 D CA 1.584 55.549 54.000 -0.058 0.000 0.834 205 D CB -0.482 40.369 40.800 0.085 0.000 0.955 205 D HN 0.197 nan 8.370 nan 0.000 0.465 206 T N 0.283 114.758 114.554 -0.132 0.000 2.777 206 T HA -0.078 4.273 4.350 0.001 0.000 0.266 206 T C 2.228 176.855 174.700 -0.123 0.000 1.040 206 T CA 0.589 62.666 62.100 -0.037 0.000 1.141 206 T CB -0.297 68.608 68.868 0.063 0.000 0.868 206 T HN -0.028 nan 8.240 nan 0.000 0.444 207 V N 1.598 121.298 119.914 -0.356 0.000 2.407 207 V HA -0.183 3.937 4.120 0.001 0.000 0.248 207 V C 2.506 178.478 176.094 -0.203 0.000 1.055 207 V CA 1.610 63.693 62.300 -0.361 0.000 1.049 207 V CB -0.522 30.936 31.823 -0.609 0.000 0.662 207 V HN 0.451 nan 8.190 nan 0.000 0.455 208 K N -0.066 120.241 120.400 -0.155 0.000 2.057 208 K HA -0.164 4.156 4.320 0.001 0.000 0.207 208 K C 2.006 178.592 176.600 -0.023 0.000 1.049 208 K CA 1.754 57.995 56.287 -0.077 0.000 0.931 208 K CB -0.136 32.335 32.500 -0.049 0.000 0.714 208 K HN 0.370 nan 8.250 nan 0.000 0.440 209 V N 1.332 121.260 119.914 0.023 0.000 2.358 209 V HA -0.249 3.872 4.120 0.001 0.000 0.246 209 V C 2.332 178.479 176.094 0.089 0.000 1.047 209 V CA 1.773 64.144 62.300 0.118 0.000 1.035 209 V CB -0.412 31.550 31.823 0.231 0.000 0.658 209 V HN 0.368 nan 8.190 nan 0.000 0.452 210 M N -0.407 119.137 119.600 -0.093 0.000 2.149 210 M HA -0.184 4.297 4.480 0.001 0.000 0.261 210 M C 2.358 178.522 176.300 -0.228 0.000 1.064 210 M CA 1.842 56.883 55.300 -0.432 0.000 1.102 210 M CB -0.480 31.860 32.600 -0.433 0.000 1.369 210 M HN 0.188 nan 8.290 nan 0.000 0.408 211 R N -0.245 120.184 120.500 -0.118 0.000 2.237 211 R HA -0.082 4.258 4.340 0.001 0.000 0.219 211 R C 2.186 178.474 176.300 -0.019 0.000 1.080 211 R CA 1.666 57.725 56.100 -0.069 0.000 0.995 211 R CB -0.727 29.536 30.300 -0.061 0.000 0.875 211 R HN 0.531 nan 8.270 nan 0.000 0.462 212 T N -1.251 113.313 114.554 0.017 0.000 3.072 212 T HA 0.013 4.363 4.350 0.001 0.000 0.266 212 T C 1.149 175.897 174.700 0.080 0.000 1.127 212 T CA 0.383 62.516 62.100 0.054 0.000 1.107 212 T CB -0.249 68.670 68.868 0.085 0.000 0.910 212 T HN 0.308 nan 8.240 nan 0.000 0.513 213 L N 0.155 121.430 121.223 0.085 0.000 4.179 213 L HA -0.144 4.196 4.340 0.001 0.000 0.418 213 L C -0.399 176.605 176.870 0.224 0.000 1.168 213 L CA 0.663 55.583 54.840 0.134 0.000 0.972 213 L CB -2.878 39.226 42.059 0.075 0.000 2.005 213 L HN 0.377 nan 8.230 nan 0.000 0.935 214 T N 0.629 115.349 114.554 0.276 0.000 2.912 214 T HA 0.428 4.779 4.350 0.001 0.000 0.326 214 T C -2.145 172.645 174.700 0.150 0.000 1.080 214 T CA -1.048 61.160 62.100 0.179 0.000 1.000 214 T CB 1.757 70.689 68.868 0.106 0.000 1.008 214 T HN -0.027 nan 8.240 nan 0.000 0.473 215 P HA 0.128 nan 4.420 nan 0.000 0.271 215 P C 1.091 178.275 177.300 -0.193 0.000 1.218 215 P CA -0.232 62.561 63.100 -0.512 0.000 0.780 215 P CB 0.759 32.103 31.700 -0.593 0.000 0.901 216 T N -1.420 113.066 114.554 -0.114 0.000 3.014 216 T HA 0.014 4.364 4.350 0.001 0.000 0.263 216 T C 0.249 174.805 174.700 -0.240 0.000 1.078 216 T CA 0.882 62.972 62.100 -0.016 0.000 1.135 216 T CB -0.518 68.494 68.868 0.240 0.000 0.895 216 T HN 0.512 nan 8.240 nan 0.000 0.480 217 H N -0.858 118.138 119.070 -0.123 0.000 2.930 217 H HA 0.710 5.266 4.556 0.001 0.000 0.371 217 H C -1.522 173.703 175.328 -0.170 0.000 1.169 217 H CA -0.852 55.134 56.048 -0.105 0.000 1.157 217 H CB 2.295 32.042 29.762 -0.025 0.000 1.789 217 H HN 0.022 nan 8.280 nan 0.000 0.547 218 V N 3.083 122.943 119.914 -0.091 0.000 2.524 218 V HA 0.525 4.646 4.120 0.001 0.000 0.297 218 V C -0.636 175.287 176.094 -0.285 0.000 1.035 218 V CA -0.766 61.409 62.300 -0.209 0.000 0.867 218 V CB 1.427 33.117 31.823 -0.221 0.000 1.004 218 V HN 0.684 nan 8.190 nan 0.000 0.426 219 V N 1.238 120.975 119.914 -0.296 0.000 3.040 219 V HA 0.784 4.904 4.120 0.001 0.000 0.312 219 V C -1.224 174.719 176.094 -0.252 0.000 1.115 219 V CA -0.849 61.267 62.300 -0.307 0.000 0.998 219 V CB 2.434 34.203 31.823 -0.090 0.000 1.042 219 V HN 0.426 nan 8.190 nan 0.000 0.433 220 F N 1.562 121.429 119.950 -0.139 0.000 2.422 220 F HA 0.574 5.102 4.527 0.001 0.000 0.333 220 F C 1.269 176.966 175.800 -0.171 0.000 1.095 220 F CA -0.812 57.078 58.000 -0.183 0.000 1.038 220 F CB 0.689 39.586 39.000 -0.172 0.000 1.156 220 F HN 0.916 nan 8.300 nan 0.000 0.483 221 N N 1.619 120.313 118.700 -0.009 0.000 2.727 221 N HA -0.241 4.499 4.740 0.001 0.000 0.249 221 N C 1.067 176.574 175.510 -0.006 0.000 1.048 221 N CA 0.847 53.861 53.050 -0.060 0.000 0.714 221 N CB -0.659 37.777 38.487 -0.086 0.000 0.959 221 N HN 1.173 nan 8.380 nan 0.000 0.544 222 G N -2.071 106.743 108.800 0.024 0.000 2.184 222 G HA2 -0.083 3.877 3.960 0.001 0.000 0.264 222 G HA3 -0.083 3.877 3.960 0.001 0.000 0.264 222 G C 0.029 175.008 174.900 0.132 0.000 0.975 222 G CA 0.905 46.079 45.100 0.122 0.000 0.642 222 G HN 1.410 nan 8.290 nan 0.000 0.536 223 A N -1.306 121.543 122.820 0.048 0.000 2.604 223 A HA 0.760 5.081 4.320 0.001 0.000 0.295 223 A C -0.129 177.440 177.584 -0.025 0.000 1.067 223 A CA 0.087 52.129 52.037 0.009 0.000 0.683 223 A CB 1.160 20.146 19.000 -0.024 0.000 1.281 223 A HN 1.438 nan 8.150 nan 0.000 0.407 224 V N 1.592 121.491 119.914 -0.025 0.000 2.584 224 V HA 0.358 4.478 4.120 0.001 0.000 0.303 224 V C 1.706 177.769 176.094 -0.052 0.000 1.035 224 V CA 2.124 64.397 62.300 -0.045 0.000 1.172 224 V CB 0.228 32.047 31.823 -0.007 0.000 0.896 224 V HN 2.453 nan 8.190 nan 0.000 0.486 225 G N 3.755 112.507 108.800 -0.079 0.000 2.184 225 G HA2 -0.259 3.702 3.960 0.001 0.000 0.264 225 G HA3 -0.259 3.702 3.960 0.001 0.000 0.264 225 G C 1.024 175.876 174.900 -0.081 0.000 0.975 225 G CA 0.663 45.711 45.100 -0.087 0.000 0.642 225 G HN 1.400 nan 8.290 nan 0.000 0.536 226 A N -0.022 122.763 122.820 -0.060 0.000 1.869 226 A HA 0.107 4.427 4.320 0.001 0.000 0.218 226 A C 1.884 179.422 177.584 -0.076 0.000 1.203 226 A CA 1.723 53.730 52.037 -0.050 0.000 0.638 226 A CB -0.325 18.656 19.000 -0.031 0.000 0.831 226 A HN 1.010 nan 8.150 nan 0.000 0.450 227 L N 1.203 122.371 121.223 -0.092 0.000 2.998 227 L HA 0.196 4.536 4.340 0.001 0.000 0.234 227 L C 0.358 177.113 176.870 -0.193 0.000 1.350 227 L CA -0.009 54.736 54.840 -0.158 0.000 1.202 227 L CB -0.979 40.965 42.059 -0.192 0.000 1.583 227 L HN 0.548 nan 8.230 nan 0.000 0.456 228 T N -4.471 109.977 114.554 -0.176 0.000 2.887 228 T HA 0.765 5.115 4.350 0.001 0.000 0.292 228 T C 0.723 175.389 174.700 -0.056 0.000 1.087 228 T CA 0.041 62.024 62.100 -0.195 0.000 1.009 228 T CB 2.622 71.277 68.868 -0.356 0.000 1.203 228 T HN 0.326 nan 8.240 nan 0.000 0.518 229 G N 2.532 111.351 108.800 0.031 0.000 2.634 229 G HA2 -0.412 3.548 3.960 0.001 0.000 0.318 229 G HA3 -0.412 3.548 3.960 0.001 0.000 0.318 229 G C 0.805 175.721 174.900 0.027 0.000 1.207 229 G CA 1.101 46.227 45.100 0.044 0.000 0.987 229 G HN 1.272 nan 8.290 nan 0.000 0.547 230 D N 0.954 121.367 120.400 0.021 0.000 2.309 230 D HA -0.053 4.587 4.640 0.001 0.000 0.212 230 D C 1.655 177.971 176.300 0.027 0.000 0.968 230 D CA 1.699 55.716 54.000 0.028 0.000 0.882 230 D CB -0.155 40.662 40.800 0.028 0.000 0.918 230 D HN 0.629 nan 8.370 nan 0.000 0.503 231 K N -0.139 120.256 120.400 -0.008 0.000 2.469 231 K HA 0.382 4.703 4.320 0.001 0.000 0.204 231 K C 0.175 176.691 176.600 -0.138 0.000 1.047 231 K CA -0.289 55.971 56.287 -0.044 0.000 1.072 231 K CB 1.499 33.970 32.500 -0.049 0.000 0.863 231 K HN 0.078 nan 8.250 nan 0.000 0.530 232 A N 1.594 124.351 122.820 -0.105 0.000 2.565 232 A HA 0.098 4.418 4.320 0.001 0.000 0.237 232 A C 0.337 177.734 177.584 -0.312 0.000 1.053 232 A CA 0.236 52.174 52.037 -0.165 0.000 0.755 232 A CB -0.058 18.934 19.000 -0.013 0.000 0.980 232 A HN 0.255 nan 8.150 nan 0.000 0.506 233 M N 1.785 120.983 119.600 -0.670 0.000 2.241 233 M HA 0.347 4.827 4.480 0.001 0.000 0.335 233 M C 0.744 176.752 176.300 -0.486 0.000 1.122 233 M CA 0.395 55.079 55.300 -1.026 0.000 1.164 233 M CB 0.933 32.170 32.600 -2.273 0.000 1.459 233 M HN 0.859 nan 8.290 nan 0.000 0.461 234 T N -0.527 113.977 114.554 -0.082 0.000 2.907 234 T HA 0.936 5.286 4.350 0.001 0.000 0.292 234 T C -0.857 173.959 174.700 0.192 0.000 1.043 234 T CA -0.881 61.280 62.100 0.100 0.000 1.003 234 T CB 2.037 70.973 68.868 0.113 0.000 1.084 234 T HN 0.873 nan 8.240 nan 0.000 0.483 235 A N 0.766 123.591 122.820 0.008 0.000 2.557 235 A HA 1.010 5.330 4.320 0.001 0.000 0.292 235 A C -1.163 176.345 177.584 -0.126 0.000 1.139 235 A CA -0.709 51.268 52.037 -0.101 0.000 0.665 235 A CB 0.936 19.669 19.000 -0.445 0.000 1.285 235 A HN 1.789 nan 8.150 nan 0.000 0.433 236 A N -0.513 122.260 122.820 -0.077 0.000 2.423 236 A HA 0.703 5.024 4.320 0.001 0.000 0.304 236 A C -0.458 177.140 177.584 0.024 0.000 1.104 236 A CA -0.509 51.518 52.037 -0.017 0.000 0.757 236 A CB 0.961 19.977 19.000 0.025 0.000 1.313 236 A HN 1.630 nan 8.150 nan 0.000 0.423 237 V N 1.388 121.341 119.914 0.065 0.000 2.644 237 V HA 0.354 4.475 4.120 0.001 0.000 0.305 237 V C 1.633 177.770 176.094 0.071 0.000 1.053 237 V CA 2.260 64.620 62.300 0.100 0.000 1.186 237 V CB 0.204 32.081 31.823 0.091 0.000 0.895 237 V HN 2.162 nan 8.190 nan 0.000 0.490 238 G N 3.595 112.434 108.800 0.065 0.000 2.234 238 G HA2 -0.242 3.718 3.960 0.001 0.000 0.235 238 G HA3 -0.242 3.718 3.960 0.001 0.000 0.235 238 G C 0.212 175.138 174.900 0.043 0.000 0.997 238 G CA 0.263 45.385 45.100 0.037 0.000 0.623 238 G HN 0.756 nan 8.290 nan 0.000 0.514 239 E N 1.223 121.469 120.200 0.076 0.000 2.338 239 E HA 0.504 4.854 4.350 0.001 0.000 0.272 239 E C 0.146 176.785 176.600 0.065 0.000 1.029 239 E CA -0.298 56.150 56.400 0.080 0.000 0.872 239 E CB 0.319 30.076 29.700 0.096 0.000 1.015 239 E HN 0.341 nan 8.360 nan 0.000 0.417 240 K N 2.748 123.151 120.400 0.004 0.000 2.211 240 K HA 0.376 4.697 4.320 0.001 0.000 0.275 240 K C -1.215 175.259 176.600 -0.211 0.000 1.024 240 K CA -0.663 55.523 56.287 -0.169 0.000 0.887 240 K CB 1.734 34.194 32.500 -0.067 0.000 1.084 240 K HN 0.195 nan 8.250 nan 0.000 0.463 241 V N 4.123 123.837 119.914 -0.334 0.000 2.656 241 V HA 0.338 4.459 4.120 0.001 0.000 0.307 241 V C -0.998 174.915 176.094 -0.301 0.000 1.051 241 V CA -1.042 61.175 62.300 -0.138 0.000 0.893 241 V CB 1.775 33.716 31.823 0.197 0.000 0.999 241 V HN 0.564 nan 8.190 nan 0.000 0.426 242 L N 5.943 127.012 121.223 -0.258 0.000 2.287 242 L HA 0.643 4.983 4.340 0.001 0.000 0.287 242 L C -0.612 176.227 176.870 -0.051 0.000 1.022 242 L CA 0.182 54.897 54.840 -0.208 0.000 0.814 242 L CB 1.072 42.825 42.059 -0.509 0.000 1.217 242 L HN 0.560 nan 8.230 nan 0.000 0.420 243 I N 6.131 126.746 120.570 0.075 0.000 2.359 243 I HA 0.308 4.478 4.170 0.001 0.000 0.284 243 I C -0.545 175.689 176.117 0.194 0.000 1.018 243 I CA -0.742 60.638 61.300 0.133 0.000 1.173 243 I CB 1.455 39.514 38.000 0.098 0.000 1.326 243 I HN 0.230 nan 8.210 nan 0.000 0.462 244 V N 5.815 125.835 119.914 0.176 0.000 2.498 244 V HA 0.237 4.357 4.120 0.001 0.000 0.279 244 V C -0.373 175.924 176.094 0.339 0.000 1.048 244 V CA -0.334 62.110 62.300 0.241 0.000 0.967 244 V CB 1.101 33.019 31.823 0.159 0.000 0.988 244 V HN 0.646 nan 8.190 nan 0.000 0.473 245 H N 2.656 121.876 119.070 0.250 0.000 2.667 245 H HA 0.655 5.212 4.556 0.001 0.000 0.353 245 H C -0.313 175.124 175.328 0.181 0.000 1.072 245 H CA -0.209 55.958 56.048 0.198 0.000 1.214 245 H CB 1.607 31.514 29.762 0.242 0.000 1.600 245 H HN 0.797 nan 8.280 nan 0.000 0.527 246 S N 4.511 120.398 115.700 0.312 0.000 2.599 246 S HA 0.474 4.944 4.470 0.001 0.000 0.294 246 S C -1.157 173.551 174.600 0.181 0.000 1.094 246 S CA -0.958 57.388 58.200 0.242 0.000 0.931 246 S CB 2.479 65.806 63.200 0.213 0.000 1.093 246 S HN 0.611 nan 8.310 nan 0.000 0.488 247 Q N 0.500 120.362 119.800 0.103 0.000 2.406 247 Q HA 0.499 4.840 4.340 0.001 0.000 0.244 247 Q C 0.030 176.033 176.000 0.005 0.000 0.884 247 Q CA -0.339 55.490 55.803 0.044 0.000 0.813 247 Q CB 1.661 30.422 28.738 0.039 0.000 1.368 247 Q HN 0.975 nan 8.270 nan 0.000 0.439 248 A N 3.126 125.929 122.820 -0.029 0.000 2.119 248 A HA -0.023 4.297 4.320 0.001 0.000 0.216 248 A C 1.182 178.723 177.584 -0.071 0.000 1.152 248 A CA 1.518 53.517 52.037 -0.064 0.000 0.708 248 A CB 0.166 19.094 19.000 -0.120 0.000 0.805 248 A HN 0.622 nan 8.150 nan 0.000 0.460 249 N N -1.909 116.768 118.700 -0.037 0.000 2.218 249 N HA 0.153 4.894 4.740 0.001 0.000 0.224 249 N C 0.128 175.649 175.510 0.018 0.000 1.248 249 N CA 0.020 53.061 53.050 -0.015 0.000 0.875 249 N CB 0.557 39.047 38.487 0.004 0.000 1.165 249 N HN 0.319 nan 8.380 nan 0.000 0.485 250 R N 0.107 120.613 120.500 0.010 0.000 2.668 250 R HA 0.268 4.608 4.340 0.001 0.000 0.272 250 R C -1.514 174.769 176.300 -0.029 0.000 1.019 250 R CA -0.648 55.463 56.100 0.017 0.000 0.894 250 R CB 0.972 31.297 30.300 0.041 0.000 1.228 250 R HN 0.023 nan 8.270 nan 0.000 0.460 251 D N 0.977 121.356 120.400 -0.035 0.000 2.400 251 D HA 0.130 4.771 4.640 0.001 0.000 0.238 251 D C -0.162 176.033 176.300 -0.175 0.000 1.157 251 D CA 0.742 54.642 54.000 -0.166 0.000 0.889 251 D CB 1.455 42.245 40.800 -0.016 0.000 1.199 251 D HN 0.404 nan 8.370 nan 0.000 0.436 252 T N -0.555 113.788 114.554 -0.351 0.000 2.841 252 T HA 0.580 4.930 4.350 0.001 0.000 0.296 252 T C -1.448 173.057 174.700 -0.325 0.000 1.166 252 T CA -0.980 60.975 62.100 -0.242 0.000 1.007 252 T CB 1.030 69.802 68.868 -0.161 0.000 1.253 252 T HN 0.513 nan 8.240 nan 0.000 0.511 253 R N 1.869 122.241 120.500 -0.213 0.000 2.639 253 R HA 0.395 4.735 4.340 0.001 0.000 0.273 253 R C -3.180 172.878 176.300 -0.403 0.000 1.732 253 R CA -1.766 54.231 56.100 -0.171 0.000 1.586 253 R CB 0.674 31.017 30.300 0.072 0.000 1.263 253 R HN 0.311 nan 8.270 nan 0.000 0.615 254 P HA 0.033 nan 4.420 nan 0.000 0.269 254 P C -1.067 175.432 177.300 -1.334 0.000 1.209 254 P CA 0.154 62.605 63.100 -1.083 0.000 0.776 254 P CB 0.456 31.443 31.700 -1.188 0.000 0.876 255 H N 1.327 119.774 119.070 -1.038 0.000 2.947 255 H HA 0.487 5.044 4.556 0.001 0.000 0.354 255 H C -1.627 173.514 175.328 -0.311 0.000 1.085 255 H CA -0.899 54.756 56.048 -0.656 0.000 1.253 255 H CB 0.807 30.445 29.762 -0.208 0.000 1.757 255 H HN 0.173 nan 8.280 nan 0.000 0.523 256 L N 6.857 127.907 121.223 -0.289 0.000 2.270 256 L HA 0.390 4.730 4.340 0.001 0.000 0.286 256 L C -0.919 175.990 176.870 0.064 0.000 1.059 256 L CA -0.105 54.783 54.840 0.080 0.000 0.839 256 L CB -0.126 41.942 42.059 0.015 0.000 1.221 256 L HN 0.619 nan 8.230 nan 0.000 0.431 257 I N 6.385 127.185 120.570 0.384 0.000 2.494 257 I HA 0.286 4.457 4.170 0.001 0.000 0.289 257 I C 1.370 177.634 176.117 0.244 0.000 1.106 257 I CA 0.842 62.373 61.300 0.384 0.000 1.369 257 I CB 0.164 38.366 38.000 0.336 0.000 1.410 257 I HN 0.894 nan 8.210 nan 0.000 0.523 258 G N 4.066 112.938 108.800 0.121 0.000 2.213 258 G HA2 -0.154 3.807 3.960 0.001 0.000 0.226 258 G HA3 -0.154 3.807 3.960 0.001 0.000 0.226 258 G C 0.299 175.268 174.900 0.115 0.000 0.992 258 G CA -0.256 44.850 45.100 0.009 0.000 0.632 258 G HN 0.937 nan 8.290 nan 0.000 0.511 259 G N -1.288 107.501 108.800 -0.018 0.000 3.262 259 G HA2 0.767 4.727 3.960 0.001 0.000 0.229 259 G HA3 0.767 4.727 3.960 0.001 0.000 0.229 259 G C -0.881 173.411 174.900 -1.013 0.000 1.280 259 G CA -0.221 44.631 45.100 -0.413 0.000 0.951 259 G HN 0.599 nan 8.290 nan 0.000 0.589 260 H N -2.530 115.998 119.070 -0.904 0.000 2.966 260 H HA 0.560 5.116 4.556 0.001 0.000 0.330 260 H C -0.026 175.004 175.328 -0.497 0.000 1.292 260 H CA -0.205 55.581 56.048 -0.437 0.000 1.127 260 H CB 1.758 31.432 29.762 -0.147 0.000 1.863 260 H HN 0.777 nan 8.280 nan 0.000 0.543 261 G N 0.285 109.013 108.800 -0.120 0.000 2.607 261 G HA2 0.123 4.084 3.960 0.001 0.000 0.332 261 G HA3 0.123 4.084 3.960 0.001 0.000 0.332 261 G C -0.205 174.564 174.900 -0.219 0.000 1.046 261 G CA -0.379 44.467 45.100 -0.423 0.000 1.099 261 G HN 0.574 nan 8.290 nan 0.000 0.451 262 D N 1.196 121.586 120.400 -0.016 0.000 2.104 262 D HA -0.069 4.571 4.640 0.001 0.000 0.194 262 D C -0.070 175.878 176.300 -0.586 0.000 0.994 262 D CA 1.560 55.444 54.000 -0.193 0.000 0.830 262 D CB 0.103 40.877 40.800 -0.043 0.000 0.959 262 D HN 0.506 nan 8.370 nan 0.000 0.452 263 Y N -0.867 119.324 120.300 -0.181 0.000 2.361 263 Y HA 0.475 5.025 4.550 0.001 0.000 0.337 263 Y C -0.415 175.142 175.900 -0.570 0.000 0.965 263 Y CA -0.936 56.895 58.100 -0.448 0.000 1.091 263 Y CB 2.339 40.434 38.460 -0.609 0.000 1.182 263 Y HN -0.417 nan 8.280 nan 0.000 0.450 264 V N 2.671 122.268 119.914 -0.529 0.000 2.447 264 V HA 0.183 4.303 4.120 0.001 0.000 0.292 264 V C -0.978 174.888 176.094 -0.380 0.000 1.021 264 V CA -1.188 60.820 62.300 -0.487 0.000 0.850 264 V CB 1.282 32.731 31.823 -0.624 0.000 1.005 264 V HN 0.790 nan 8.190 nan 0.000 0.426 265 W N 4.065 125.367 121.300 0.004 0.000 2.081 265 W HA 0.311 4.971 4.660 0.001 0.000 0.433 265 W C 1.165 177.679 176.519 -0.008 0.000 0.876 265 W CA -0.143 57.220 57.345 0.030 0.000 1.631 265 W CB 0.304 29.820 29.460 0.093 0.000 1.757 265 W HN 0.824 nan 8.180 nan 0.000 0.298 266 A N 1.849 124.746 122.820 0.129 0.000 1.933 266 A HA -0.221 4.099 4.320 0.001 0.000 0.218 266 A C 2.146 179.814 177.584 0.139 0.000 1.175 266 A CA 2.378 54.509 52.037 0.157 0.000 0.628 266 A CB -0.695 18.408 19.000 0.172 0.000 0.814 266 A HN 0.474 nan 8.150 nan 0.000 0.444 267 T N -4.316 110.302 114.554 0.107 0.000 3.085 267 T HA 0.344 4.694 4.350 0.001 0.000 0.263 267 T C 1.497 176.170 174.700 -0.045 0.000 1.127 267 T CA 1.179 63.306 62.100 0.046 0.000 1.103 267 T CB -0.194 68.698 68.868 0.039 0.000 0.921 267 T HN 1.748 nan 8.240 nan 0.000 0.510 268 G N 1.323 110.106 108.800 -0.028 0.000 2.184 268 G HA2 -0.216 3.745 3.960 0.001 0.000 0.264 268 G HA3 -0.216 3.745 3.960 0.001 0.000 0.264 268 G C -0.075 174.479 174.900 -0.577 0.000 0.975 268 G CA 0.151 45.111 45.100 -0.233 0.000 0.642 268 G HN 0.621 nan 8.290 nan 0.000 0.536 269 K N 0.037 120.217 120.400 -0.367 0.000 2.265 269 K HA 0.569 4.889 4.320 0.001 0.000 0.267 269 K C 0.694 177.167 176.600 -0.212 0.000 0.994 269 K CA -1.143 54.888 56.287 -0.428 0.000 0.860 269 K CB 0.798 33.174 32.500 -0.206 0.000 1.099 269 K HN 0.138 nan 8.250 nan 0.000 0.448 270 F N 0.667 120.537 119.950 -0.133 0.000 2.502 270 F HA -0.093 4.434 4.527 0.001 0.000 0.298 270 F C 1.429 177.269 175.800 0.065 0.000 1.111 270 F CA 0.308 58.200 58.000 -0.181 0.000 1.445 270 F CB 0.144 38.952 39.000 -0.320 0.000 1.081 270 F HN 0.428 nan 8.300 nan 0.000 0.558 271 N N -0.451 118.375 118.700 0.210 0.000 2.467 271 N HA -0.014 4.726 4.740 0.001 0.000 0.184 271 N C 0.131 175.742 175.510 0.167 0.000 1.106 271 N CA 0.544 53.698 53.050 0.174 0.000 0.892 271 N CB -0.140 38.420 38.487 0.121 0.000 0.969 271 N HN -0.011 nan 8.380 nan 0.000 0.454 272 T N 3.314 117.984 114.554 0.193 0.000 2.728 272 T HA 0.295 4.645 4.350 0.001 0.000 0.296 272 T C -2.481 172.371 174.700 0.253 0.000 0.940 272 T CA -1.302 60.903 62.100 0.175 0.000 1.013 272 T CB 1.735 70.683 68.868 0.134 0.000 0.912 272 T HN -0.025 nan 8.240 nan 0.000 0.484 273 P HA 0.144 nan 4.420 nan 0.000 0.266 273 P C -2.359 174.948 177.300 0.012 0.000 1.195 273 P CA -1.147 62.032 63.100 0.133 0.000 0.768 273 P CB -0.307 31.436 31.700 0.071 0.000 0.838 274 P HA 0.125 nan 4.420 nan 0.000 0.275 274 P C -0.534 176.604 177.300 -0.270 0.000 1.228 274 P CA 0.005 62.786 63.100 -0.532 0.000 0.786 274 P CB 0.670 31.684 31.700 -1.144 0.000 0.927 275 D N 0.261 120.518 120.400 -0.238 0.000 2.357 275 D HA 0.245 4.885 4.640 0.001 0.000 0.242 275 D C 0.175 176.333 176.300 -0.236 0.000 1.153 275 D CA 0.094 53.993 54.000 -0.168 0.000 0.918 275 D CB 0.799 41.537 40.800 -0.103 0.000 1.181 275 D HN 0.175 nan 8.370 nan 0.000 0.435 276 V N -2.243 117.547 119.914 -0.206 0.000 2.914 276 V HA 0.456 4.576 4.120 0.001 0.000 0.314 276 V C -0.412 175.548 176.094 -0.223 0.000 1.084 276 V CA -0.949 61.175 62.300 -0.293 0.000 0.963 276 V CB 2.041 33.671 31.823 -0.321 0.000 1.025 276 V HN 0.512 nan 8.190 nan 0.000 0.432 277 D N 0.271 120.517 120.400 -0.256 0.000 2.870 277 D HA -0.135 4.505 4.640 0.001 0.000 0.228 277 D C 0.186 176.441 176.300 -0.075 0.000 1.147 277 D CA 0.999 54.889 54.000 -0.183 0.000 0.757 277 D CB -0.706 39.987 40.800 -0.179 0.000 1.091 277 D HN 0.810 nan 8.370 nan 0.000 0.429 278 Q N 0.183 119.957 119.800 -0.044 0.000 2.332 278 Q HA 0.121 4.462 4.340 0.001 0.000 0.263 278 Q C 1.776 177.915 176.000 0.231 0.000 0.979 278 Q CA 0.257 56.114 55.803 0.091 0.000 0.885 278 Q CB 0.980 29.773 28.738 0.092 0.000 1.218 278 Q HN 0.601 nan 8.270 nan 0.000 0.405 279 E N 0.941 121.278 120.200 0.230 0.000 2.075 279 E HA 0.026 4.377 4.350 0.001 0.000 0.190 279 E C -0.307 176.386 176.600 0.155 0.000 0.969 279 E CA 0.590 57.106 56.400 0.193 0.000 0.815 279 E CB 0.358 30.177 29.700 0.198 0.000 0.776 279 E HN 0.359 nan 8.360 nan 0.000 0.457 280 T N 1.052 115.741 114.554 0.226 0.000 2.991 280 T HA 0.388 4.739 4.350 0.001 0.000 0.303 280 T C -1.457 173.370 174.700 0.212 0.000 1.015 280 T CA -0.875 61.267 62.100 0.070 0.000 1.007 280 T CB 0.840 69.715 68.868 0.012 0.000 1.034 280 T HN 0.367 nan 8.240 nan 0.000 0.446 281 W N 2.164 123.493 121.300 0.048 0.000 2.630 281 W HA 0.881 5.541 4.660 0.001 0.000 0.365 281 W C -1.230 175.372 176.519 0.138 0.000 1.270 281 W CA -1.432 55.957 57.345 0.074 0.000 1.291 281 W CB 0.642 30.130 29.460 0.046 0.000 1.440 281 W HN 0.501 nan 8.180 nan 0.000 0.652 282 F N 1.913 121.973 119.950 0.184 0.000 2.539 282 F HA 0.607 5.134 4.527 0.001 0.000 0.318 282 F C -1.203 174.650 175.800 0.088 0.000 1.135 282 F CA -1.725 56.309 58.000 0.058 0.000 0.915 282 F CB 1.011 40.039 39.000 0.046 0.000 1.176 282 F HN 0.245 nan 8.300 nan 0.000 0.440 283 I N 8.450 128.660 120.570 -0.600 0.000 2.411 283 I HA 0.350 4.520 4.170 0.001 0.000 0.284 283 I C -2.340 173.376 176.117 -0.668 0.000 1.012 283 I CA -2.091 58.967 61.300 -0.404 0.000 1.119 283 I CB 1.917 39.808 38.000 -0.182 0.000 1.261 283 I HN 0.359 nan 8.210 nan 0.000 0.448 284 P HA 0.092 nan 4.420 nan 0.000 0.275 284 P C 0.244 177.471 177.300 -0.123 0.000 1.228 284 P CA -0.082 62.862 63.100 -0.260 0.000 0.786 284 P CB 0.743 32.455 31.700 0.020 0.000 0.927 285 G N 0.823 109.579 108.800 -0.074 0.000 2.224 285 G HA2 0.250 4.211 3.960 0.001 0.000 0.239 285 G HA3 0.250 4.211 3.960 0.001 0.000 0.239 285 G C 1.051 175.973 174.900 0.037 0.000 1.240 285 G CA 0.412 45.504 45.100 -0.012 0.000 0.896 285 G HN 0.918 nan 8.290 nan 0.000 0.496 286 G N -0.127 108.710 108.800 0.062 0.000 2.131 286 G HA2 0.272 4.233 3.960 0.001 0.000 0.223 286 G HA3 0.272 4.233 3.960 0.001 0.000 0.223 286 G C 0.331 175.372 174.900 0.235 0.000 0.990 286 G CA 0.733 45.941 45.100 0.180 0.000 0.671 286 G HN 2.129 nan 8.290 nan 0.000 0.521 287 A N -1.189 121.701 122.820 0.118 0.000 2.566 287 A HA 1.111 5.431 4.320 0.001 0.000 0.292 287 A C -0.060 177.561 177.584 0.061 0.000 1.112 287 A CA 0.279 52.378 52.037 0.103 0.000 0.707 287 A CB 1.348 20.380 19.000 0.052 0.000 1.302 287 A HN 2.070 nan 8.150 nan 0.000 0.409 288 A N -0.488 122.351 122.820 0.031 0.000 2.356 288 A HA 0.935 5.256 4.320 0.001 0.000 0.323 288 A C 0.155 177.750 177.584 0.019 0.000 1.119 288 A CA -0.089 51.974 52.037 0.044 0.000 0.790 288 A CB 1.504 20.514 19.000 0.017 0.000 1.273 288 A HN 2.171 nan 8.150 nan 0.000 0.452 289 G N -1.179 107.689 108.800 0.113 0.000 2.680 289 G HA2 0.822 4.782 3.960 0.001 0.000 0.290 289 G HA3 0.822 4.782 3.960 0.001 0.000 0.290 289 G C -0.905 174.129 174.900 0.224 0.000 1.355 289 G CA -0.058 45.133 45.100 0.150 0.000 0.903 289 G HN 1.778 nan 8.290 nan 0.000 0.474 290 A N -1.019 121.966 122.820 0.274 0.000 2.486 290 A HA 0.940 5.261 4.320 0.001 0.000 0.300 290 A C -0.460 177.324 177.584 0.333 0.000 1.048 290 A CA -0.024 52.215 52.037 0.337 0.000 0.696 290 A CB 1.666 20.882 19.000 0.360 0.000 1.278 290 A HN 2.164 nan 8.150 nan 0.000 0.405 291 A N 0.941 123.889 122.820 0.213 0.000 2.371 291 A HA 0.788 5.108 4.320 0.001 0.000 0.311 291 A C -1.387 176.313 177.584 0.194 0.000 1.068 291 A CA -0.395 51.631 52.037 -0.018 0.000 0.744 291 A CB 0.870 19.602 19.000 -0.447 0.000 1.239 291 A HN 1.450 nan 8.150 nan 0.000 0.435 292 F N 2.368 122.366 119.950 0.080 0.000 2.444 292 F HA 0.669 5.196 4.527 0.001 0.000 0.342 292 F C -1.242 174.647 175.800 0.149 0.000 1.121 292 F CA -0.577 57.532 58.000 0.182 0.000 0.997 292 F CB 1.273 40.458 39.000 0.307 0.000 1.130 292 F HN 0.588 nan 8.300 nan 0.000 0.454 293 Y N 3.655 123.814 120.300 -0.236 0.000 2.457 293 Y HA 0.476 5.027 4.550 0.001 0.000 0.343 293 Y C -0.945 174.745 175.900 -0.350 0.000 0.994 293 Y CA -1.028 56.916 58.100 -0.259 0.000 1.031 293 Y CB 2.001 40.176 38.460 -0.475 0.000 1.246 293 Y HN 0.519 nan 8.280 nan 0.000 0.449 294 T N 7.087 121.165 114.554 -0.794 0.000 2.743 294 T HA 0.368 4.719 4.350 0.001 0.000 0.292 294 T C -0.617 173.458 174.700 -1.043 0.000 0.972 294 T CA -0.266 61.463 62.100 -0.619 0.000 0.967 294 T CB -0.365 68.363 68.868 -0.233 0.000 0.926 294 T HN 0.356 nan 8.240 nan 0.000 0.459 295 F N 2.326 121.943 119.950 -0.556 0.000 2.529 295 F HA 0.123 4.650 4.527 0.001 0.000 0.365 295 F C 1.796 177.485 175.800 -0.186 0.000 1.102 295 F CA 0.245 58.040 58.000 -0.342 0.000 1.271 295 F CB 0.704 39.609 39.000 -0.159 0.000 1.120 295 F HN 0.596 nan 8.300 nan 0.000 0.579 296 Q N 0.858 120.717 119.800 0.098 0.000 2.211 296 Q HA 0.166 4.507 4.340 0.001 0.000 0.242 296 Q C -0.351 175.691 176.000 0.070 0.000 0.825 296 Q CA 0.062 55.895 55.803 0.050 0.000 0.951 296 Q CB 1.085 29.821 28.738 -0.003 0.000 1.130 296 Q HN 0.567 nan 8.270 nan 0.000 0.496 297 Q N 0.940 120.876 119.800 0.226 0.000 2.359 297 Q HA 0.428 4.768 4.340 0.001 0.000 0.274 297 Q C -2.602 173.631 176.000 0.388 0.000 1.074 297 Q CA -1.880 54.020 55.803 0.162 0.000 0.810 297 Q CB 2.631 31.379 28.738 0.018 0.000 1.342 297 Q HN -0.012 nan 8.270 nan 0.000 0.427 298 P HA 0.516 nan 4.420 nan 0.000 0.277 298 P C 0.058 177.597 177.300 0.399 0.000 1.271 298 P CA 0.294 63.605 63.100 0.353 0.000 0.795 298 P CB 1.025 32.901 31.700 0.292 0.000 1.101 299 G N -0.647 108.335 108.800 0.304 0.000 2.422 299 G HA2 -0.054 3.906 3.960 0.001 0.000 0.607 299 G HA3 -0.054 3.906 3.960 0.001 0.000 0.607 299 G C -1.134 173.909 174.900 0.239 0.000 1.270 299 G CA -0.718 44.507 45.100 0.209 0.000 0.992 299 G HN 0.495 nan 8.290 nan 0.000 0.499 300 I N 0.719 121.360 120.570 0.117 0.000 2.365 300 I HA 0.477 4.647 4.170 0.001 0.000 0.291 300 I C -0.382 175.804 176.117 0.115 0.000 1.004 300 I CA -0.500 60.885 61.300 0.142 0.000 1.311 300 I CB 0.854 38.855 38.000 0.002 0.000 1.401 300 I HN 0.391 nan 8.210 nan 0.000 0.491 301 Y N 4.075 124.495 120.300 0.199 0.000 2.446 301 Y HA 0.675 5.226 4.550 0.001 0.000 0.338 301 Y C 0.342 176.421 175.900 0.298 0.000 1.055 301 Y CA -0.944 57.313 58.100 0.262 0.000 1.101 301 Y CB 1.847 40.521 38.460 0.357 0.000 1.221 301 Y HN 0.565 nan 8.280 nan 0.000 0.460 302 A N 2.369 125.455 122.820 0.442 0.000 2.305 302 A HA 0.584 4.904 4.320 0.001 0.000 0.322 302 A C -2.024 175.885 177.584 0.542 0.000 1.187 302 A CA -0.566 51.773 52.037 0.504 0.000 0.825 302 A CB 0.343 19.605 19.000 0.437 0.000 1.164 302 A HN 0.700 nan 8.150 nan 0.000 0.498 303 Y N 2.868 123.414 120.300 0.411 0.000 2.328 303 Y HA 0.532 5.082 4.550 0.001 0.000 0.333 303 Y C -0.390 175.696 175.900 0.309 0.000 0.958 303 Y CA -0.665 57.633 58.100 0.331 0.000 1.167 303 Y CB 1.584 40.263 38.460 0.366 0.000 1.151 303 Y HN 0.873 nan 8.280 nan 0.000 0.470 304 V N 3.172 122.955 119.914 -0.217 0.000 3.078 304 V HA 0.552 4.673 4.120 0.001 0.000 0.311 304 V C -0.994 174.985 176.094 -0.192 0.000 1.138 304 V CA -1.205 61.027 62.300 -0.114 0.000 1.007 304 V CB 1.966 33.630 31.823 -0.265 0.000 1.045 304 V HN 0.824 nan 8.190 nan 0.000 0.432 305 N N 1.743 120.404 118.700 -0.064 0.000 2.420 305 N HA 0.105 4.845 4.740 0.001 0.000 0.262 305 N C 0.320 175.728 175.510 -0.170 0.000 1.144 305 N CA 0.169 53.145 53.050 -0.123 0.000 0.952 305 N CB 0.244 38.673 38.487 -0.097 0.000 1.081 305 N HN 0.963 nan 8.380 nan 0.000 0.480 306 H N 3.251 122.202 119.070 -0.197 0.000 2.645 306 H HA 0.053 4.609 4.556 0.001 0.000 0.300 306 H C -0.328 174.933 175.328 -0.111 0.000 1.065 306 H CA -0.026 55.920 56.048 -0.170 0.000 1.173 306 H CB -0.148 29.495 29.762 -0.198 0.000 1.383 306 H HN 0.527 nan 8.280 nan 0.000 0.566 307 N N 1.477 120.167 118.700 -0.017 0.000 2.415 307 N HA -0.015 4.726 4.740 0.001 0.000 0.246 307 N C 1.051 176.497 175.510 -0.106 0.000 1.078 307 N CA -0.168 52.869 53.050 -0.023 0.000 0.942 307 N CB 0.510 38.985 38.487 -0.020 0.000 1.140 307 N HN 0.353 nan 8.380 nan 0.000 0.501 308 L N 3.865 125.032 121.223 -0.092 0.000 2.275 308 L HA -0.060 4.281 4.340 0.001 0.000 0.215 308 L C 1.930 178.795 176.870 -0.009 0.000 1.119 308 L CA 0.663 55.455 54.840 -0.081 0.000 0.790 308 L CB -0.073 41.983 42.059 -0.003 0.000 0.919 308 L HN 0.585 nan 8.230 nan 0.000 0.443 309 I N -0.305 120.249 120.570 -0.026 0.000 2.233 309 I HA -0.232 3.938 4.170 0.001 0.000 0.243 309 I C 2.391 178.460 176.117 -0.080 0.000 1.093 309 I CA 1.230 62.516 61.300 -0.024 0.000 1.380 309 I CB -0.250 37.737 38.000 -0.022 0.000 1.067 309 I HN 0.243 nan 8.210 nan 0.000 0.413 310 E N 1.141 121.271 120.200 -0.116 0.000 2.085 310 E HA -0.230 4.120 4.350 0.001 0.000 0.194 310 E C 2.346 178.779 176.600 -0.277 0.000 0.994 310 E CA 1.373 57.670 56.400 -0.172 0.000 0.801 310 E CB -0.216 29.393 29.700 -0.152 0.000 0.743 310 E HN 0.528 nan 8.360 nan 0.000 0.453 311 A N 0.591 123.189 122.820 -0.370 0.000 1.858 311 A HA -0.124 4.197 4.320 0.001 0.000 0.216 311 A C 1.754 178.931 177.584 -0.678 0.000 1.190 311 A CA 1.285 52.921 52.037 -0.668 0.000 0.617 311 A CB -0.517 17.887 19.000 -0.993 0.000 0.827 311 A HN 0.228 nan 8.150 nan 0.000 0.443 312 F N -1.490 118.384 119.950 -0.127 0.000 2.720 312 F HA 0.195 4.722 4.527 0.001 0.000 0.301 312 F C 2.246 177.996 175.800 -0.083 0.000 1.103 312 F CA 0.147 58.091 58.000 -0.094 0.000 1.291 312 F CB 0.545 39.496 39.000 -0.082 0.000 1.086 312 F HN 0.113 nan 8.300 nan 0.000 0.592 313 E N 0.136 120.358 120.200 0.037 0.000 2.244 313 E HA 0.185 4.536 4.350 0.001 0.000 0.196 313 E C 2.015 178.571 176.600 -0.073 0.000 0.939 313 E CA 0.642 57.037 56.400 -0.009 0.000 0.884 313 E CB 0.272 29.962 29.700 -0.016 0.000 0.850 313 E HN 0.376 nan 8.360 nan 0.000 0.481 314 L N -0.948 120.202 121.223 -0.121 0.000 2.513 314 L HA 0.304 4.644 4.340 0.001 0.000 0.222 314 L C 1.325 178.098 176.870 -0.161 0.000 1.096 314 L CA 0.658 55.401 54.840 -0.162 0.000 0.857 314 L CB 0.456 42.415 42.059 -0.165 0.000 1.026 314 L HN 0.238 nan 8.230 nan 0.000 0.469 315 G N 0.090 108.767 108.800 -0.205 0.000 2.227 315 G HA2 -0.150 3.810 3.960 0.001 0.000 0.168 315 G HA3 -0.150 3.810 3.960 0.001 0.000 0.168 315 G C 0.385 175.020 174.900 -0.442 0.000 1.006 315 G CA -0.166 44.795 45.100 -0.231 0.000 0.684 315 G HN 0.285 nan 8.290 nan 0.000 0.489 316 A N 0.274 122.737 122.820 -0.596 0.000 3.091 316 A HA 0.847 5.168 4.320 0.001 0.000 0.264 316 A C 0.669 177.682 177.584 -0.951 0.000 1.673 316 A CA 1.057 52.442 52.037 -1.086 0.000 1.362 316 A CB -0.600 17.902 19.000 -0.830 0.000 1.137 316 A HN 2.011 nan 8.150 nan 0.000 0.617 317 A N 0.572 123.008 122.820 -0.639 0.000 2.408 317 A HA 0.804 5.125 4.320 0.001 0.000 0.295 317 A C -0.194 177.457 177.584 0.111 0.000 1.040 317 A CA 0.196 52.137 52.037 -0.160 0.000 0.707 317 A CB 1.020 19.851 19.000 -0.281 0.000 1.235 317 A HN 1.672 nan 8.150 nan 0.000 0.418 318 A N 1.797 124.842 122.820 0.375 0.000 2.386 318 A HA 0.894 5.215 4.320 0.001 0.000 0.308 318 A C -0.629 177.121 177.584 0.276 0.000 1.128 318 A CA -0.570 51.593 52.037 0.210 0.000 0.789 318 A CB 0.897 20.034 19.000 0.228 0.000 1.325 318 A HN 0.963 nan 8.150 nan 0.000 0.437 319 H N -1.041 118.085 119.070 0.092 0.000 2.569 319 H HA 0.566 5.123 4.556 0.001 0.000 0.357 319 H C -1.634 173.678 175.328 -0.028 0.000 1.153 319 H CA -0.463 55.667 56.048 0.138 0.000 1.193 319 H CB 1.888 31.720 29.762 0.117 0.000 1.602 319 H HN 0.522 nan 8.280 nan 0.000 0.523 320 F N 1.412 121.501 119.950 0.232 0.000 2.443 320 F HA 0.339 4.866 4.527 0.001 0.000 0.335 320 F C 0.111 175.985 175.800 0.124 0.000 1.104 320 F CA -0.773 57.273 58.000 0.076 0.000 1.013 320 F CB 1.462 40.468 39.000 0.008 0.000 1.136 320 F HN 0.222 nan 8.300 nan 0.000 0.470 321 K N 3.263 123.776 120.400 0.188 0.000 2.293 321 K HA 0.600 4.920 4.320 0.001 0.000 0.267 321 K C -1.343 175.314 176.600 0.095 0.000 1.010 321 K CA -0.642 55.738 56.287 0.154 0.000 0.875 321 K CB 2.032 34.592 32.500 0.099 0.000 1.106 321 K HN 0.308 nan 8.250 nan 0.000 0.450 322 V N 2.805 122.788 119.914 0.115 0.000 2.448 322 V HA 0.243 4.364 4.120 0.001 0.000 0.295 322 V C 0.314 176.460 176.094 0.087 0.000 1.025 322 V CA -0.864 61.439 62.300 0.005 0.000 0.859 322 V CB 1.572 33.346 31.823 -0.082 0.000 0.988 322 V HN 0.896 nan 8.190 nan 0.000 0.431 323 T N 1.356 115.942 114.554 0.053 0.000 2.902 323 T HA 0.916 5.266 4.350 0.001 0.000 0.280 323 T C 0.290 175.043 174.700 0.089 0.000 0.992 323 T CA 0.148 62.294 62.100 0.077 0.000 1.015 323 T CB 1.791 70.694 68.868 0.059 0.000 1.044 323 T HN 1.750 nan 8.240 nan 0.000 0.520 324 G N 0.063 108.924 108.800 0.101 0.000 2.334 324 G HA2 0.169 4.129 3.960 0.001 0.000 0.315 324 G HA3 0.169 4.129 3.960 0.001 0.000 0.315 324 G C -1.386 173.593 174.900 0.132 0.000 1.284 324 G CA -0.703 44.459 45.100 0.103 0.000 0.985 324 G HN 1.000 nan 8.290 nan 0.000 0.504 325 E N 0.102 120.375 120.200 0.121 0.000 2.227 325 E HA 0.315 4.665 4.350 0.001 0.000 0.282 325 E C -0.097 176.612 176.600 0.182 0.000 1.015 325 E CA -0.893 55.593 56.400 0.143 0.000 0.823 325 E CB 0.741 30.499 29.700 0.096 0.000 1.081 325 E HN 0.566 nan 8.360 nan 0.000 0.396 326 W N 5.357 126.693 121.300 0.059 0.000 2.210 326 W HA 0.047 4.708 4.660 0.001 0.000 0.330 326 W C -0.503 176.050 176.519 0.057 0.000 1.334 326 W CA -0.095 57.286 57.345 0.061 0.000 1.227 326 W CB 0.763 30.252 29.460 0.048 0.000 1.178 326 W HN 0.512 nan 8.180 nan 0.000 0.560 327 N N 4.602 122.881 118.700 -0.702 0.000 2.546 327 N HA 0.031 4.772 4.740 0.001 0.000 0.238 327 N C 0.312 175.519 175.510 -0.504 0.000 0.984 327 N CA -0.036 52.745 53.050 -0.449 0.000 0.935 327 N CB 0.563 38.844 38.487 -0.344 0.000 1.122 327 N HN 0.391 nan 8.380 nan 0.000 0.510 328 D N 1.538 121.886 120.400 -0.088 0.000 2.317 328 D HA -0.127 4.514 4.640 0.001 0.000 0.211 328 D C 0.691 177.017 176.300 0.045 0.000 0.966 328 D CA 0.558 54.627 54.000 0.115 0.000 0.876 328 D CB 0.517 41.448 40.800 0.219 0.000 0.927 328 D HN 0.620 nan 8.370 nan 0.000 0.519 329 D N 0.990 121.379 120.400 -0.017 0.000 2.097 329 D HA -0.093 4.548 4.640 0.001 0.000 0.197 329 D C 2.334 178.619 176.300 -0.024 0.000 0.984 329 D CA 0.679 54.672 54.000 -0.011 0.000 0.826 329 D CB -0.123 40.665 40.800 -0.020 0.000 0.973 329 D HN 0.125 nan 8.370 nan 0.000 0.460 330 L N -1.078 120.096 121.223 -0.081 0.000 2.046 330 L HA -0.016 4.324 4.340 0.001 0.000 0.208 330 L C 1.293 178.144 176.870 -0.031 0.000 1.077 330 L CA 0.679 55.472 54.840 -0.079 0.000 0.747 330 L CB -0.150 41.818 42.059 -0.152 0.000 0.896 330 L HN 0.204 nan 8.230 nan 0.000 0.432 331 M N -1.398 118.187 119.600 -0.025 0.000 2.325 331 M HA 0.298 4.779 4.480 0.001 0.000 0.285 331 M C -1.419 175.096 176.300 0.358 0.000 1.119 331 M CA -0.108 55.285 55.300 0.155 0.000 0.959 331 M CB 2.298 35.031 32.600 0.221 0.000 1.737 331 M HN -0.248 nan 8.290 nan 0.000 0.486 332 T N 1.511 116.233 114.554 0.281 0.000 2.923 332 T HA 0.414 4.764 4.350 0.001 0.000 0.311 332 T C -1.448 173.344 174.700 0.153 0.000 1.183 332 T CA -0.367 61.898 62.100 0.275 0.000 1.020 332 T CB 1.916 70.910 68.868 0.210 0.000 1.165 332 T HN 0.658 nan 8.240 nan 0.000 0.482 333 S N 3.129 118.884 115.700 0.092 0.000 2.411 333 S HA 0.281 4.752 4.470 0.001 0.000 0.304 333 S C 1.397 176.018 174.600 0.034 0.000 1.098 333 S CA -0.655 57.568 58.200 0.038 0.000 1.068 333 S CB -0.134 63.057 63.200 -0.014 0.000 1.032 333 S HN 0.536 nan 8.310 nan 0.000 0.511 334 V N 5.115 125.052 119.914 0.039 0.000 2.358 334 V HA 0.074 4.195 4.120 0.001 0.000 0.246 334 V C 0.690 176.795 176.094 0.018 0.000 1.047 334 V CA 1.115 63.434 62.300 0.032 0.000 1.035 334 V CB -0.392 31.451 31.823 0.033 0.000 0.658 334 V HN 0.738 nan 8.190 nan 0.000 0.452 335 L N 0.224 121.454 121.223 0.013 0.000 2.446 335 L HA 0.766 5.106 4.340 0.001 0.000 0.268 335 L C -0.010 176.858 176.870 -0.003 0.000 0.975 335 L CA -0.461 54.382 54.840 0.004 0.000 0.848 335 L CB 1.008 43.070 42.059 0.005 0.000 1.225 335 L HN 0.044 nan 8.230 nan 0.000 0.410 336 A N 5.717 128.530 122.820 -0.011 0.000 2.466 336 A HA 0.554 4.874 4.320 0.001 0.000 0.238 336 A C -2.204 175.370 177.584 -0.017 0.000 1.074 336 A CA -0.841 51.183 52.037 -0.020 0.000 0.774 336 A CB -0.783 18.199 19.000 -0.030 0.000 1.015 336 A HN 0.667 nan 8.150 nan 0.000 0.498 337 P HA 0.107 nan 4.420 nan 0.000 0.260 337 P C -0.315 176.976 177.300 -0.016 0.000 1.172 337 P CA 0.996 64.085 63.100 -0.018 0.000 0.760 337 P CB 0.289 31.975 31.700 -0.023 0.000 0.773 338 S N 1.167 116.859 115.700 -0.013 0.000 2.595 338 S HA 0.660 5.131 4.470 0.001 0.000 0.270 338 S C 0.136 174.731 174.600 -0.009 0.000 1.145 338 S CA -0.677 57.517 58.200 -0.011 0.000 0.825 338 S CB 0.749 63.943 63.200 -0.010 0.000 1.107 338 S HN 0.517 nan 8.310 nan 0.000 0.461 339 G N 0.000 108.795 108.800 -0.008 0.000 5.446 339 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 339 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925