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 1j9q_1_C DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNINFHAAT 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 0.000 177.607 177.584 0.038 0.000 1.274 4 A CA 0.000 52.079 52.037 0.071 0.000 0.836 4 A CB 0.000 19.067 19.000 0.112 0.000 0.831 5 T N -0.329 114.231 114.554 0.010 0.000 2.847 5 T HA 0.639 4.990 4.350 0.001 0.000 0.279 5 T C 1.527 176.211 174.700 -0.027 0.000 0.984 5 T CA 0.226 62.325 62.100 -0.002 0.000 0.988 5 T CB 1.338 70.203 68.868 -0.006 0.000 1.040 5 T HN 1.999 nan 8.240 nan 0.000 0.528 6 A N 0.668 123.470 122.820 -0.030 0.000 1.940 6 A HA 0.117 4.438 4.320 0.001 0.000 0.219 6 A C 2.597 180.143 177.584 -0.063 0.000 1.176 6 A CA 1.949 53.954 52.037 -0.052 0.000 0.631 6 A CB -1.574 17.403 19.000 -0.038 0.000 0.814 6 A HN 1.200 nan 8.150 nan 0.000 0.446 7 A N -0.207 122.587 122.820 -0.044 0.000 1.877 7 A HA -0.169 4.151 4.320 0.001 0.000 0.216 7 A C 1.912 179.466 177.584 -0.051 0.000 1.186 7 A CA 1.642 53.653 52.037 -0.043 0.000 0.620 7 A CB -0.549 18.434 19.000 -0.028 0.000 0.822 7 A HN 0.633 nan 8.150 nan 0.000 0.443 8 E N -0.272 119.902 120.200 -0.043 0.000 2.077 8 E HA -0.160 4.190 4.350 0.001 0.000 0.193 8 E C 1.860 178.415 176.600 -0.075 0.000 0.989 8 E CA 1.313 57.689 56.400 -0.040 0.000 0.800 8 E CB -0.310 29.381 29.700 -0.014 0.000 0.746 8 E HN 0.711 nan 8.360 nan 0.000 0.452 9 I N 1.015 121.507 120.570 -0.129 0.000 2.315 9 I HA -0.225 3.945 4.170 0.001 0.000 0.248 9 I C 2.494 178.487 176.117 -0.206 0.000 1.117 9 I CA 0.797 61.941 61.300 -0.259 0.000 1.404 9 I CB -0.286 37.467 38.000 -0.411 0.000 1.071 9 I HN 0.073 nan 8.210 nan 0.000 0.419 10 A N 0.702 123.437 122.820 -0.141 0.000 2.019 10 A HA -0.059 4.261 4.320 0.001 0.000 0.219 10 A C 2.389 179.922 177.584 -0.085 0.000 1.164 10 A CA 1.667 53.639 52.037 -0.108 0.000 0.644 10 A CB -0.547 18.405 19.000 -0.079 0.000 0.805 10 A HN 0.438 nan 8.150 nan 0.000 0.449 11 A N -0.797 121.979 122.820 -0.074 0.000 2.178 11 A HA 0.418 4.738 4.320 0.001 0.000 0.211 11 A C 0.908 178.461 177.584 -0.051 0.000 1.157 11 A CA -0.201 51.804 52.037 -0.053 0.000 0.780 11 A CB -0.303 18.673 19.000 -0.040 0.000 0.828 11 A HN 0.431 nan 8.150 nan 0.000 0.476 12 L N 1.623 122.806 121.223 -0.067 0.000 2.461 12 L HA 0.202 4.543 4.340 0.001 0.000 0.272 12 L C -1.792 175.048 176.870 -0.049 0.000 1.197 12 L CA -1.693 53.117 54.840 -0.050 0.000 0.836 12 L CB 0.194 42.221 42.059 -0.054 0.000 1.105 12 L HN 0.173 nan 8.230 nan 0.000 0.477 13 P HA 0.191 nan 4.420 nan 0.000 0.272 13 P C -1.230 176.044 177.300 -0.044 0.000 1.230 13 P CA -0.313 62.764 63.100 -0.037 0.000 0.788 13 P CB 0.728 32.410 31.700 -0.029 0.000 0.949 14 R N 0.867 121.335 120.500 -0.054 0.000 2.711 14 R HA 0.557 4.897 4.340 0.001 0.000 0.284 14 R C -0.205 176.050 176.300 -0.076 0.000 0.968 14 R CA -0.835 55.224 56.100 -0.068 0.000 0.924 14 R CB 1.873 32.129 30.300 -0.074 0.000 1.162 14 R HN 0.504 nan 8.270 nan 0.000 0.465 15 Q N 2.059 121.797 119.800 -0.103 0.000 2.274 15 Q HA 0.267 4.608 4.340 0.001 0.000 0.268 15 Q C -1.472 174.408 176.000 -0.200 0.000 1.015 15 Q CA -0.665 55.065 55.803 -0.122 0.000 0.775 15 Q CB 1.954 30.633 28.738 -0.098 0.000 1.256 15 Q HN 0.402 nan 8.270 nan 0.000 0.442 16 K N 2.586 122.877 120.400 -0.182 0.000 2.248 16 K HA 0.409 4.729 4.320 0.001 0.000 0.281 16 K C -0.999 175.439 176.600 -0.271 0.000 1.054 16 K CA -0.349 55.801 56.287 -0.228 0.000 0.903 16 K CB 1.358 33.773 32.500 -0.142 0.000 1.077 16 K HN 0.386 nan 8.250 nan 0.000 0.474 17 V N 4.193 123.835 119.914 -0.453 0.000 2.612 17 V HA 0.176 4.296 4.120 0.001 0.000 0.301 17 V C -0.165 175.775 176.094 -0.255 0.000 1.046 17 V CA -0.790 61.241 62.300 -0.447 0.000 0.946 17 V CB 1.673 32.970 31.823 -0.877 0.000 1.003 17 V HN 0.750 nan 8.190 nan 0.000 0.459 18 E N 5.183 125.307 120.200 -0.127 0.000 2.109 18 E HA 0.442 4.793 4.350 0.001 0.000 0.278 18 E C -0.932 175.706 176.600 0.063 0.000 0.954 18 E CA -0.592 55.801 56.400 -0.012 0.000 0.779 18 E CB 1.508 31.216 29.700 0.014 0.000 1.093 18 E HN 0.487 nan 8.360 nan 0.000 0.401 19 L N 2.211 123.508 121.223 0.123 0.000 2.436 19 L HA 0.369 4.709 4.340 0.001 0.000 0.265 19 L C 0.510 177.502 176.870 0.203 0.000 1.168 19 L CA -0.907 54.060 54.840 0.212 0.000 0.815 19 L CB 1.078 43.272 42.059 0.224 0.000 1.109 19 L HN 0.497 nan 8.230 nan 0.000 0.462 20 V N -2.288 117.778 119.914 0.253 0.000 2.960 20 V HA 0.525 4.645 4.120 0.001 0.000 0.315 20 V C -0.748 175.496 176.094 0.251 0.000 1.087 20 V CA -1.114 61.322 62.300 0.227 0.000 0.982 20 V CB 1.941 33.904 31.823 0.234 0.000 1.039 20 V HN 0.518 nan 8.190 nan 0.000 0.437 21 D N 2.926 123.472 120.400 0.242 0.000 2.382 21 D HA 0.403 5.043 4.640 0.001 0.000 0.245 21 D C -2.465 173.984 176.300 0.249 0.000 1.120 21 D CA -1.087 53.050 54.000 0.227 0.000 0.890 21 D CB 1.078 41.994 40.800 0.193 0.000 1.201 21 D HN 0.487 nan 8.370 nan 0.000 0.433 22 P HA 0.077 nan 4.420 nan 0.000 0.270 22 P C -1.824 175.429 177.300 -0.080 0.000 1.223 22 P CA -0.879 62.261 63.100 0.067 0.000 0.785 22 P CB 0.207 31.900 31.700 -0.012 0.000 0.923 23 P HA 0.037 nan 4.420 nan 0.000 0.253 23 P C -0.231 177.000 177.300 -0.115 0.000 1.260 23 P CA 0.329 63.288 63.100 -0.235 0.000 0.800 23 P CB 0.048 31.535 31.700 -0.355 0.000 1.162 24 F N 0.058 120.113 119.950 0.175 0.000 2.403 24 F HA 0.223 4.751 4.527 0.001 0.000 0.320 24 F C 1.134 177.003 175.800 0.116 0.000 1.176 24 F CA -0.504 57.571 58.000 0.124 0.000 1.206 24 F CB 0.493 39.554 39.000 0.102 0.000 1.235 24 F HN -0.351 nan 8.300 nan 0.000 0.565 25 V N 0.736 120.808 119.914 0.264 0.000 2.656 25 V HA 0.189 4.309 4.120 0.001 0.000 0.307 25 V C -0.039 176.153 176.094 0.162 0.000 1.051 25 V CA -1.083 61.302 62.300 0.141 0.000 0.893 25 V CB 1.442 33.283 31.823 0.029 0.000 0.999 25 V HN 0.784 nan 8.190 nan 0.000 0.426 26 H N 2.945 122.150 119.070 0.225 0.000 2.913 26 H HA 0.415 4.972 4.556 0.001 0.000 0.365 26 H C 0.250 175.758 175.328 0.300 0.000 1.155 26 H CA 0.048 56.231 56.048 0.224 0.000 1.417 26 H CB 0.852 30.746 29.762 0.221 0.000 1.386 26 H HN 0.789 nan 8.280 nan 0.000 0.614 27 A N 3.281 126.324 122.820 0.371 0.000 2.531 27 A HA 0.207 4.528 4.320 0.001 0.000 0.236 27 A C 0.164 177.985 177.584 0.396 0.000 1.062 27 A CA 0.508 52.697 52.037 0.253 0.000 0.760 27 A CB -0.270 18.816 19.000 0.144 0.000 0.995 27 A HN 1.072 nan 8.150 nan 0.000 0.501 28 H N -0.823 118.330 119.070 0.140 0.000 2.917 28 H HA 0.619 5.176 4.556 0.001 0.000 0.299 28 H C -1.213 174.184 175.328 0.114 0.000 1.418 28 H CA -0.306 55.838 56.048 0.161 0.000 1.138 28 H CB 0.544 30.390 29.762 0.140 0.000 1.830 28 H HN 0.841 nan 8.280 nan 0.000 0.514 29 S N 0.128 115.932 115.700 0.173 0.000 2.482 29 S HA 0.234 4.705 4.470 0.001 0.000 0.303 29 S C 0.664 175.403 174.600 0.233 0.000 1.091 29 S CA -0.800 57.434 58.200 0.057 0.000 1.057 29 S CB 2.896 66.115 63.200 0.032 0.000 1.031 29 S HN 0.705 nan 8.310 nan 0.000 0.485 30 Q N 0.912 120.746 119.800 0.058 0.000 2.050 30 Q HA 0.011 4.351 4.340 0.001 0.000 0.202 30 Q C 0.123 176.243 176.000 0.199 0.000 0.980 30 Q CA 1.125 56.977 55.803 0.083 0.000 0.840 30 Q CB -0.088 28.512 28.738 -0.229 0.000 0.898 30 Q HN 0.654 nan 8.270 nan 0.000 0.424 31 V N 1.481 121.423 119.914 0.048 0.000 2.465 31 V HA 0.301 4.421 4.120 0.001 0.000 0.279 31 V C -0.006 176.001 176.094 -0.145 0.000 1.045 31 V CA -0.686 61.610 62.300 -0.007 0.000 0.938 31 V CB 1.011 32.806 31.823 -0.047 0.000 0.986 31 V HN 0.266 nan 8.190 nan 0.000 0.467 32 A N 4.548 127.142 122.820 -0.378 0.000 2.540 32 A HA 0.169 4.490 4.320 0.001 0.000 0.239 32 A C 0.389 177.805 177.584 -0.279 0.000 1.061 32 A CA 0.037 51.677 52.037 -0.662 0.000 0.758 32 A CB -0.088 18.575 19.000 -0.563 0.000 0.991 32 A HN 0.872 nan 8.150 nan 0.000 0.502 33 E N 1.536 121.603 120.200 -0.223 0.000 2.014 33 E HA 0.462 4.813 4.350 0.001 0.000 0.275 33 E C 0.758 177.303 176.600 -0.091 0.000 0.997 33 E CA 0.543 56.876 56.400 -0.113 0.000 0.804 33 E CB 0.655 30.313 29.700 -0.071 0.000 1.090 33 E HN 1.300 nan 8.360 nan 0.000 0.401 34 G N 2.502 111.257 108.800 -0.076 0.000 2.632 34 G HA2 -0.199 3.762 3.960 0.001 0.000 0.224 34 G HA3 -0.199 3.762 3.960 0.001 0.000 0.224 34 G C 0.314 175.182 174.900 -0.052 0.000 1.341 34 G CA -0.750 44.318 45.100 -0.053 0.000 0.880 34 G HN 0.677 nan 8.290 nan 0.000 0.566 35 G N -0.247 108.534 108.800 -0.031 0.000 2.563 35 G HA2 0.672 4.632 3.960 0.001 0.000 0.283 35 G HA3 0.672 4.632 3.960 0.001 0.000 0.283 35 G C -2.205 172.693 174.900 -0.004 0.000 1.309 35 G CA -0.306 44.784 45.100 -0.017 0.000 1.022 35 G HN 0.691 nan 8.290 nan 0.000 0.501 36 P HA 0.169 nan 4.420 nan 0.000 0.265 36 P C -0.394 176.947 177.300 0.068 0.000 1.187 36 P CA 0.442 63.574 63.100 0.054 0.000 0.766 36 P CB 0.502 32.253 31.700 0.084 0.000 0.820 37 K N 0.146 120.596 120.400 0.082 0.000 2.439 37 K HA 0.668 4.988 4.320 0.001 0.000 0.260 37 K C -1.459 175.199 176.600 0.096 0.000 1.032 37 K CA -1.138 55.185 56.287 0.060 0.000 0.882 37 K CB 1.091 33.599 32.500 0.014 0.000 1.420 37 K HN -0.028 nan 8.250 nan 0.000 0.455 38 V N 1.998 121.927 119.914 0.026 0.000 2.333 38 V HA 0.201 4.322 4.120 0.001 0.000 0.274 38 V C -0.556 175.508 176.094 -0.050 0.000 1.028 38 V CA -0.799 61.504 62.300 0.006 0.000 0.851 38 V CB 1.188 32.968 31.823 -0.073 0.000 1.000 38 V HN 0.505 nan 8.190 nan 0.000 0.456 39 V N 5.214 125.095 119.914 -0.055 0.000 2.383 39 V HA 0.342 4.463 4.120 0.001 0.000 0.275 39 V C 0.221 176.167 176.094 -0.246 0.000 1.036 39 V CA -0.627 61.574 62.300 -0.164 0.000 0.889 39 V CB 1.103 32.873 31.823 -0.087 0.000 0.985 39 V HN 0.892 nan 8.190 nan 0.000 0.459 40 E N 4.489 124.464 120.200 -0.376 0.000 2.197 40 E HA 0.653 5.004 4.350 0.001 0.000 0.281 40 E C -1.338 174.935 176.600 -0.545 0.000 0.995 40 E CA -0.215 56.004 56.400 -0.303 0.000 0.808 40 E CB 1.523 31.110 29.700 -0.189 0.000 1.093 40 E HN 0.547 nan 8.360 nan 0.000 0.394 41 F N 0.378 120.283 119.950 -0.076 0.000 2.588 41 F HA 0.474 5.001 4.527 0.000 0.000 0.314 41 F C 0.024 175.806 175.800 -0.031 0.000 1.069 41 F CA -0.747 57.214 58.000 -0.065 0.000 0.931 41 F CB 2.530 41.488 39.000 -0.069 0.000 1.260 41 F HN 0.163 nan 8.300 nan 0.000 0.465 42 T N 3.405 118.069 114.554 0.182 0.000 2.921 42 T HA 0.652 5.002 4.350 0.001 0.000 0.297 42 T C -0.770 174.003 174.700 0.122 0.000 1.013 42 T CA -0.653 61.518 62.100 0.118 0.000 0.990 42 T CB 1.230 70.140 68.868 0.070 0.000 1.023 42 T HN 0.404 nan 8.240 nan 0.000 0.447 43 M N 2.923 122.592 119.600 0.114 0.000 2.326 43 M HA 0.495 4.975 4.480 0.001 0.000 0.292 43 M C -1.111 175.269 176.300 0.133 0.000 1.081 43 M CA -1.004 54.373 55.300 0.129 0.000 0.919 43 M CB 2.519 35.200 32.600 0.134 0.000 1.634 43 M HN 0.236 nan 8.290 nan 0.000 0.451 44 V N 4.224 124.208 119.914 0.117 0.000 2.427 44 V HA 0.461 4.581 4.120 0.001 0.000 0.286 44 V C 0.031 176.170 176.094 0.074 0.000 1.034 44 V CA -0.619 61.733 62.300 0.087 0.000 0.893 44 V CB 1.718 33.578 31.823 0.062 0.000 0.982 44 V HN 0.701 nan 8.190 nan 0.000 0.452 45 I N 4.653 125.239 120.570 0.028 0.000 2.441 45 I HA 0.304 4.475 4.170 0.001 0.000 0.287 45 I C 0.207 176.262 176.117 -0.103 0.000 1.049 45 I CA -0.003 61.238 61.300 -0.098 0.000 1.381 45 I CB 0.612 38.465 38.000 -0.245 0.000 1.409 45 I HN 0.537 nan 8.210 nan 0.000 0.523 46 E N 6.617 126.741 120.200 -0.126 0.000 2.185 46 E HA 0.294 4.644 4.350 0.001 0.000 0.261 46 E C -1.031 175.498 176.600 -0.118 0.000 0.879 46 E CA -0.525 55.824 56.400 -0.085 0.000 0.756 46 E CB 1.689 31.367 29.700 -0.037 0.000 1.152 46 E HN 0.519 nan 8.360 nan 0.000 0.416 47 E N 3.389 123.537 120.200 -0.086 0.000 2.105 47 E HA 0.202 4.553 4.350 0.001 0.000 0.285 47 E C -0.073 176.506 176.600 -0.035 0.000 1.055 47 E CA -0.180 56.178 56.400 -0.069 0.000 0.843 47 E CB 0.838 30.532 29.700 -0.010 0.000 1.067 47 E HN 0.331 nan 8.360 nan 0.000 0.398 48 K N 1.810 122.177 120.400 -0.057 0.000 2.536 48 K HA 0.436 4.757 4.320 0.001 0.000 0.269 48 K C -0.882 175.644 176.600 -0.123 0.000 0.965 48 K CA -1.087 55.162 56.287 -0.063 0.000 0.860 48 K CB 1.735 34.202 32.500 -0.056 0.000 1.423 48 K HN 0.036 nan 8.250 nan 0.000 0.438 49 K N 1.930 122.231 120.400 -0.166 0.000 2.218 49 K HA 0.357 4.678 4.320 0.001 0.000 0.276 49 K C -0.010 176.475 176.600 -0.192 0.000 1.022 49 K CA -0.480 55.647 56.287 -0.267 0.000 0.946 49 K CB 0.565 32.896 32.500 -0.282 0.000 1.000 49 K HN 0.606 nan 8.250 nan 0.000 0.468 50 I N -1.354 119.082 120.570 -0.223 0.000 2.689 50 I HA 0.437 4.608 4.170 0.001 0.000 0.299 50 I C -0.678 175.311 176.117 -0.215 0.000 1.059 50 I CA -1.323 59.869 61.300 -0.180 0.000 1.055 50 I CB 1.944 39.851 38.000 -0.155 0.000 1.243 50 I HN 0.079 nan 8.210 nan 0.000 0.425 51 V N 5.660 125.475 119.914 -0.164 0.000 2.370 51 V HA 0.272 4.393 4.120 0.001 0.000 0.279 51 V C 0.958 176.950 176.094 -0.171 0.000 1.029 51 V CA -0.369 61.831 62.300 -0.166 0.000 0.870 51 V CB 1.375 33.132 31.823 -0.109 0.000 0.984 51 V HN 0.833 nan 8.190 nan 0.000 0.451 52 I N 0.729 121.152 120.570 -0.245 0.000 3.968 52 I HA 0.401 4.571 4.170 0.001 0.000 0.328 52 I C 0.183 176.217 176.117 -0.138 0.000 1.290 52 I CA 0.054 61.219 61.300 -0.225 0.000 1.163 52 I CB 0.414 38.170 38.000 -0.407 0.000 1.024 52 I HN 0.666 nan 8.210 nan 0.000 0.413 53 D N -0.350 119.985 120.400 -0.108 0.000 2.643 53 D HA 0.113 4.753 4.640 0.001 0.000 0.283 53 D C -0.175 176.115 176.300 -0.016 0.000 1.242 53 D CA -0.359 53.630 54.000 -0.019 0.000 0.863 53 D CB 0.546 41.390 40.800 0.073 0.000 1.382 53 D HN 0.052 nan 8.370 nan 0.000 0.444 54 D N -0.903 119.501 120.400 0.007 0.000 2.363 54 D HA 0.121 4.761 4.640 0.001 0.000 0.226 54 D C 1.161 177.471 176.300 0.017 0.000 1.020 54 D CA 0.411 54.415 54.000 0.006 0.000 0.892 54 D CB -0.298 40.508 40.800 0.009 0.000 0.900 54 D HN 0.441 nan 8.370 nan 0.000 0.531 55 A N -0.185 122.655 122.820 0.034 0.000 2.307 55 A HA 0.572 4.892 4.320 0.001 0.000 0.218 55 A C 1.882 179.487 177.584 0.036 0.000 1.228 55 A CA 0.223 52.291 52.037 0.053 0.000 0.857 55 A CB -0.542 18.525 19.000 0.113 0.000 0.897 55 A HN 0.504 nan 8.150 nan 0.000 0.495 56 G N -0.661 108.139 108.800 -0.001 0.000 2.148 56 G HA2 -0.244 3.716 3.960 0.001 0.000 0.254 56 G HA3 -0.244 3.716 3.960 0.001 0.000 0.254 56 G C 0.358 175.228 174.900 -0.049 0.000 0.981 56 G CA 0.412 45.496 45.100 -0.025 0.000 0.670 56 G HN 0.610 nan 8.290 nan 0.000 0.528 57 T N 1.247 115.759 114.554 -0.071 0.000 2.908 57 T HA 0.394 4.745 4.350 0.001 0.000 0.301 57 T C 0.431 174.994 174.700 -0.228 0.000 1.019 57 T CA 0.644 62.652 62.100 -0.153 0.000 1.152 57 T CB 1.072 69.736 68.868 -0.341 0.000 0.966 57 T HN 0.493 nan 8.240 nan 0.000 0.540 58 E N 1.315 121.400 120.200 -0.191 0.000 2.221 58 E HA 0.642 4.993 4.350 0.001 0.000 0.268 58 E C -0.968 175.470 176.600 -0.270 0.000 0.933 58 E CA -0.894 55.371 56.400 -0.225 0.000 0.809 58 E CB 2.011 31.616 29.700 -0.159 0.000 1.190 58 E HN 0.231 nan 8.360 nan 0.000 0.406 59 V N 2.142 121.837 119.914 -0.364 0.000 2.709 59 V HA 0.135 4.255 4.120 0.001 0.000 0.308 59 V C -0.787 175.124 176.094 -0.305 0.000 1.062 59 V CA -0.770 61.301 62.300 -0.383 0.000 0.901 59 V CB 1.929 33.265 31.823 -0.813 0.000 1.003 59 V HN 0.697 nan 8.190 nan 0.000 0.425 60 H N 3.706 122.682 119.070 -0.157 0.000 2.969 60 H HA 0.455 5.012 4.556 0.001 0.000 0.269 60 H C 0.381 175.598 175.328 -0.185 0.000 1.223 60 H CA 0.092 56.066 56.048 -0.123 0.000 1.400 60 H CB 1.154 30.879 29.762 -0.061 0.000 1.500 60 H HN 0.781 nan 8.280 nan 0.000 0.486 61 A N 4.130 126.871 122.820 -0.131 0.000 2.371 61 A HA 0.386 4.706 4.320 0.001 0.000 0.257 61 A C 0.389 177.878 177.584 -0.160 0.000 1.089 61 A CA -0.354 51.607 52.037 -0.127 0.000 0.794 61 A CB 0.415 19.357 19.000 -0.097 0.000 1.029 61 A HN 0.739 nan 8.150 nan 0.000 0.488 62 M N 2.427 121.899 119.600 -0.214 0.000 2.006 62 M HA 0.426 4.907 4.480 0.001 0.000 0.314 62 M C -0.163 175.944 176.300 -0.321 0.000 0.926 62 M CA 0.080 55.186 55.300 -0.323 0.000 0.906 62 M CB 1.464 33.814 32.600 -0.416 0.000 1.422 62 M HN 0.738 nan 8.290 nan 0.000 0.397 63 A N 2.974 125.639 122.820 -0.259 0.000 2.287 63 A HA 0.756 5.077 4.320 0.001 0.000 0.317 63 A C -0.860 176.650 177.584 -0.124 0.000 1.220 63 A CA -0.497 51.447 52.037 -0.155 0.000 0.835 63 A CB 0.342 19.314 19.000 -0.046 0.000 1.180 63 A HN 0.643 nan 8.150 nan 0.000 0.500 64 F N 2.170 122.124 119.950 0.007 0.000 2.543 64 F HA 0.152 4.679 4.527 0.001 0.000 0.375 64 F C 1.429 177.266 175.800 0.062 0.000 1.075 64 F CA 1.130 59.157 58.000 0.044 0.000 1.225 64 F CB 0.221 39.309 39.000 0.148 0.000 1.099 64 F HN 0.841 nan 8.300 nan 0.000 0.561 65 N N 1.973 120.814 118.700 0.234 0.000 2.753 65 N HA -0.219 4.521 4.740 0.001 0.000 0.251 65 N C 0.932 176.512 175.510 0.116 0.000 1.097 65 N CA 1.303 54.452 53.050 0.164 0.000 0.786 65 N CB -1.079 37.521 38.487 0.188 0.000 1.137 65 N HN 1.143 nan 8.380 nan 0.000 0.566 66 G N -2.250 106.598 108.800 0.080 0.000 2.148 66 G HA2 -0.284 3.677 3.960 0.001 0.000 0.254 66 G HA3 -0.284 3.677 3.960 0.001 0.000 0.254 66 G C 0.123 175.053 174.900 0.051 0.000 0.981 66 G CA 1.441 46.568 45.100 0.045 0.000 0.670 66 G HN 1.403 nan 8.290 nan 0.000 0.528 67 T N -3.306 111.297 114.554 0.082 0.000 2.906 67 T HA 0.724 5.075 4.350 0.001 0.000 0.295 67 T C -0.820 173.929 174.700 0.080 0.000 1.075 67 T CA -0.456 61.689 62.100 0.075 0.000 1.005 67 T CB 3.024 71.950 68.868 0.095 0.000 1.136 67 T HN 0.905 nan 8.240 nan 0.000 0.498 68 V N 3.532 123.478 119.914 0.053 0.000 2.409 68 V HA 0.498 4.618 4.120 0.001 0.000 0.290 68 V C -2.156 173.933 176.094 -0.008 0.000 1.017 68 V CA -1.784 60.544 62.300 0.046 0.000 0.841 68 V CB 1.497 33.368 31.823 0.081 0.000 1.003 68 V HN 0.856 nan 8.190 nan 0.000 0.426 69 P HA 0.230 nan 4.420 nan 0.000 0.275 69 P C 0.340 177.714 177.300 0.122 0.000 1.266 69 P CA 0.038 63.144 63.100 0.010 0.000 0.793 69 P CB 1.026 32.688 31.700 -0.063 0.000 1.074 70 G N 0.292 109.205 108.800 0.188 0.000 2.606 70 G HA2 0.327 4.287 3.960 0.001 0.000 0.252 70 G HA3 0.327 4.287 3.960 0.001 0.000 0.252 70 G C -2.279 172.806 174.900 0.308 0.000 1.206 70 G CA -1.073 44.211 45.100 0.307 0.000 0.861 70 G HN 0.425 nan 8.290 nan 0.000 0.561 71 P HA 0.099 nan 4.420 nan 0.000 0.272 71 P C -0.443 176.993 177.300 0.227 0.000 1.223 71 P CA -0.493 62.779 63.100 0.286 0.000 0.784 71 P CB 1.160 33.005 31.700 0.243 0.000 0.923 72 L N 2.947 124.251 121.223 0.135 0.000 2.319 72 L HA 0.288 4.629 4.340 0.001 0.000 0.280 72 L C 0.184 177.080 176.870 0.043 0.000 1.099 72 L CA 0.143 54.928 54.840 -0.092 0.000 0.828 72 L CB -0.069 41.837 42.059 -0.255 0.000 1.150 72 L HN 0.299 nan 8.230 nan 0.000 0.442 73 M N 5.312 124.887 119.600 -0.042 0.000 2.205 73 M HA 0.463 4.943 4.480 0.001 0.000 0.344 73 M C -1.053 175.260 176.300 0.021 0.000 1.085 73 M CA -0.701 54.520 55.300 -0.132 0.000 1.001 73 M CB 1.778 33.908 32.600 -0.784 0.000 1.626 73 M HN 0.258 nan 8.290 nan 0.000 0.442 74 V N 4.594 124.724 119.914 0.360 0.000 2.409 74 V HA 0.707 4.827 4.120 0.001 0.000 0.291 74 V C -0.128 176.111 176.094 0.243 0.000 1.020 74 V CA -0.696 61.654 62.300 0.084 0.000 0.848 74 V CB 1.503 33.120 31.823 -0.344 0.000 0.990 74 V HN 0.769 nan 8.190 nan 0.000 0.430 75 V N 1.987 121.942 119.914 0.068 0.000 3.105 75 V HA 0.751 4.871 4.120 0.001 0.000 0.311 75 V C -1.060 174.976 176.094 -0.096 0.000 1.287 75 V CA -0.874 61.480 62.300 0.091 0.000 1.066 75 V CB 2.300 34.169 31.823 0.078 0.000 1.105 75 V HN 0.811 nan 8.190 nan 0.000 0.462 76 H N -0.414 118.691 119.070 0.058 0.000 2.670 76 H HA 0.560 5.117 4.556 0.001 0.000 0.361 76 H C -0.283 175.056 175.328 0.018 0.000 1.169 76 H CA -0.287 55.792 56.048 0.052 0.000 1.198 76 H CB 1.461 31.250 29.762 0.045 0.000 1.700 76 H HN 0.913 nan 8.280 nan 0.000 0.542 77 Q N 1.354 121.241 119.800 0.145 0.000 2.283 77 Q HA -0.116 4.225 4.340 0.001 0.000 0.301 77 Q C -0.371 175.638 176.000 0.016 0.000 1.063 77 Q CA 0.694 56.540 55.803 0.072 0.000 0.952 77 Q CB 0.144 28.937 28.738 0.091 0.000 1.166 77 Q HN 0.727 nan 8.270 nan 0.000 0.381 78 D N 1.690 122.047 120.400 -0.072 0.000 3.028 78 D HA -0.171 4.470 4.640 0.001 0.000 0.207 78 D C -0.839 175.316 176.300 -0.241 0.000 1.100 78 D CA 1.174 55.074 54.000 -0.168 0.000 0.995 78 D CB -0.549 40.201 40.800 -0.084 0.000 1.108 78 D HN 0.594 nan 8.370 nan 0.000 0.421 79 D N -1.014 119.288 120.400 -0.162 0.000 2.411 79 D HA 0.336 4.977 4.640 0.001 0.000 0.251 79 D C 0.302 176.407 176.300 -0.326 0.000 1.201 79 D CA 0.093 54.036 54.000 -0.096 0.000 0.996 79 D CB 0.347 41.149 40.800 0.003 0.000 1.101 79 D HN -0.004 nan 8.370 nan 0.000 0.504 80 Y N -0.074 120.136 120.300 -0.151 0.000 2.409 80 Y HA 0.422 4.973 4.550 0.000 0.000 0.339 80 Y C 0.013 175.714 175.900 -0.330 0.000 1.033 80 Y CA -0.831 57.113 58.100 -0.259 0.000 1.094 80 Y CB 1.446 39.798 38.460 -0.179 0.000 1.210 80 Y HN 0.090 nan 8.280 nan 0.000 0.456 81 L N 3.400 124.318 121.223 -0.509 0.000 2.280 81 L HA 0.499 4.839 4.340 0.001 0.000 0.287 81 L C -0.700 175.956 176.870 -0.357 0.000 1.023 81 L CA -0.406 54.148 54.840 -0.476 0.000 0.819 81 L CB 0.978 42.478 42.059 -0.931 0.000 1.212 81 L HN 0.722 nan 8.230 nan 0.000 0.420 82 E N 5.737 125.880 120.200 -0.095 0.000 2.141 82 E HA 0.288 4.638 4.350 0.001 0.000 0.259 82 E C -1.552 175.078 176.600 0.050 0.000 0.883 82 E CA -0.548 55.828 56.400 -0.040 0.000 0.744 82 E CB 1.316 30.991 29.700 -0.040 0.000 1.150 82 E HN 0.553 nan 8.360 nan 0.000 0.420 83 L N 4.418 125.682 121.223 0.067 0.000 2.282 83 L HA 0.442 4.782 4.340 0.001 0.000 0.288 83 L C -0.758 176.176 176.870 0.107 0.000 1.033 83 L CA -0.233 54.684 54.840 0.129 0.000 0.807 83 L CB 1.689 43.855 42.059 0.178 0.000 1.209 83 L HN 0.545 nan 8.230 nan 0.000 0.423 84 T N 6.092 120.705 114.554 0.099 0.000 2.753 84 T HA 0.366 4.717 4.350 0.001 0.000 0.297 84 T C -0.347 174.410 174.700 0.095 0.000 0.981 84 T CA -0.231 61.917 62.100 0.080 0.000 0.956 84 T CB 0.958 69.861 68.868 0.059 0.000 0.936 84 T HN 0.353 nan 8.240 nan 0.000 0.463 85 L N 5.823 127.106 121.223 0.101 0.000 2.313 85 L HA 0.668 5.008 4.340 0.001 0.000 0.283 85 L C -1.069 175.866 176.870 0.108 0.000 1.013 85 L CA -0.514 54.398 54.840 0.119 0.000 0.816 85 L CB 0.808 42.953 42.059 0.144 0.000 1.236 85 L HN 0.593 nan 8.230 nan 0.000 0.419 86 I N 4.482 125.115 120.570 0.105 0.000 2.406 86 I HA 0.369 4.540 4.170 0.001 0.000 0.290 86 I C -0.599 175.567 176.117 0.082 0.000 0.999 86 I CA -0.645 60.706 61.300 0.085 0.000 1.124 86 I CB 1.774 39.816 38.000 0.069 0.000 1.289 86 I HN 0.558 nan 8.210 nan 0.000 0.441 87 N N 8.252 127.002 118.700 0.084 0.000 2.621 87 N HA 0.410 5.150 4.740 0.001 0.000 0.237 87 N C -2.733 172.821 175.510 0.073 0.000 0.997 87 N CA -2.140 50.965 53.050 0.092 0.000 0.918 87 N CB 1.187 39.757 38.487 0.138 0.000 1.122 87 N HN 0.135 nan 8.380 nan 0.000 0.510 88 P HA 0.006 nan 4.420 nan 0.000 0.267 88 P C 0.570 177.899 177.300 0.048 0.000 1.200 88 P CA 0.125 63.252 63.100 0.046 0.000 0.772 88 P CB 0.510 32.230 31.700 0.035 0.000 0.855 89 E N 0.698 120.922 120.200 0.040 0.000 2.333 89 E HA -0.165 4.186 4.350 0.001 0.000 0.198 89 E C 0.823 177.445 176.600 0.036 0.000 1.007 89 E CA 1.421 57.843 56.400 0.037 0.000 0.845 89 E CB -0.853 28.865 29.700 0.030 0.000 0.766 89 E HN 0.467 nan 8.360 nan 0.000 0.507 90 T N -1.484 113.091 114.554 0.035 0.000 3.072 90 T HA -0.013 4.338 4.350 0.001 0.000 0.266 90 T C 0.786 175.510 174.700 0.040 0.000 1.127 90 T CA 0.043 62.163 62.100 0.033 0.000 1.107 90 T CB -0.210 68.674 68.868 0.027 0.000 0.910 90 T HN -0.021 nan 8.240 nan 0.000 0.513 91 N N 1.862 120.593 118.700 0.051 0.000 2.408 91 N HA 0.298 5.039 4.740 0.001 0.000 0.260 91 N C 1.401 176.951 175.510 0.067 0.000 1.242 91 N CA 0.427 53.520 53.050 0.071 0.000 0.959 91 N CB 1.499 40.053 38.487 0.112 0.000 1.201 91 N HN 0.455 nan 8.380 nan 0.000 0.511 92 T N -2.920 111.677 114.554 0.072 0.000 2.969 92 T HA 0.335 4.686 4.350 0.001 0.000 0.250 92 T C 0.737 175.453 174.700 0.027 0.000 1.021 92 T CA 0.108 62.236 62.100 0.047 0.000 1.003 92 T CB 0.036 68.931 68.868 0.045 0.000 1.040 92 T HN 0.220 nan 8.240 nan 0.000 0.492 93 L N 1.434 122.663 121.223 0.010 0.000 2.313 93 L HA 0.630 4.971 4.340 0.001 0.000 0.268 93 L C 0.228 176.940 176.870 -0.262 0.000 1.010 93 L CA -1.429 53.345 54.840 -0.110 0.000 0.814 93 L CB 1.673 43.638 42.059 -0.156 0.000 1.304 93 L HN 0.138 nan 8.230 nan 0.000 0.441 94 M N 1.474 120.932 119.600 -0.237 0.000 2.250 94 M HA 0.332 4.812 4.480 0.001 0.000 0.344 94 M C -1.090 174.964 176.300 -0.409 0.000 1.150 94 M CA 0.308 55.491 55.300 -0.196 0.000 1.147 94 M CB 0.459 33.003 32.600 -0.093 0.000 1.498 94 M HN 0.550 nan 8.290 nan 0.000 0.461 95 H N 2.335 121.440 119.070 0.057 0.000 2.977 95 H HA 0.587 5.143 4.556 0.001 0.000 0.350 95 H C -1.042 174.314 175.328 0.047 0.000 1.238 95 H CA -0.653 55.425 56.048 0.050 0.000 1.124 95 H CB 1.926 31.712 29.762 0.041 0.000 1.866 95 H HN 0.811 nan 8.280 nan 0.000 0.550 96 N N 0.247 119.072 118.700 0.207 0.000 3.364 96 N HA 0.404 5.144 4.740 0.001 0.000 0.294 96 N C -1.526 174.115 175.510 0.219 0.000 1.562 96 N CA -0.701 52.448 53.050 0.165 0.000 0.862 96 N CB 1.872 40.410 38.487 0.086 0.000 1.691 96 N HN 0.626 nan 8.380 nan 0.000 0.572 97 I N -0.595 120.047 120.570 0.121 0.000 2.722 97 I HA 0.477 4.647 4.170 0.001 0.000 0.295 97 I C -1.720 174.319 176.117 -0.130 0.000 1.161 97 I CA -0.599 60.701 61.300 0.001 0.000 1.032 97 I CB 1.939 39.829 38.000 -0.183 0.000 1.244 97 I HN 0.696 nan 8.210 nan 0.000 0.421 98 N N 6.588 125.115 118.700 -0.288 0.000 2.461 98 N HA 0.405 5.146 4.740 0.001 0.000 0.284 98 N C -2.042 173.248 175.510 -0.366 0.000 1.049 98 N CA -0.300 52.592 53.050 -0.263 0.000 0.889 98 N CB 1.052 39.353 38.487 -0.310 0.000 1.365 98 N HN 0.328 nan 8.380 nan 0.000 0.499 99 F N 2.732 122.540 119.950 -0.237 0.000 2.385 99 F HA 0.319 4.847 4.527 0.001 0.000 0.360 99 F C 1.835 177.524 175.800 -0.184 0.000 1.122 99 F CA -0.535 57.309 58.000 -0.260 0.000 1.090 99 F CB 1.038 39.705 39.000 -0.555 0.000 1.150 99 F HN 0.598 nan 8.300 nan 0.000 0.472 100 H N 1.874 120.947 119.070 0.006 0.000 2.543 100 H HA -0.097 4.459 4.556 0.001 0.000 0.286 100 H C 1.821 177.040 175.328 -0.182 0.000 1.037 100 H CA 0.556 56.620 56.048 0.027 0.000 1.250 100 H CB 0.474 30.371 29.762 0.224 0.000 1.373 100 H HN 0.756 nan 8.280 nan 0.000 0.580 101 A N 0.960 123.560 122.820 -0.368 0.000 2.123 101 A HA 0.287 4.607 4.320 0.001 0.000 0.214 101 A C 1.414 178.581 177.584 -0.695 0.000 1.152 101 A CA 0.480 51.870 52.037 -1.077 0.000 0.728 101 A CB 0.041 18.513 19.000 -0.881 0.000 0.814 101 A HN 0.308 nan 8.150 nan 0.000 0.464 102 A N -0.703 121.667 122.820 -0.749 0.000 2.264 102 A HA 0.606 4.927 4.320 0.001 0.000 0.304 102 A C -0.018 177.361 177.584 -0.341 0.000 1.100 102 A CA -0.111 51.449 52.037 -0.795 0.000 0.839 102 A CB 0.361 18.562 19.000 -1.331 0.000 1.121 102 A HN 0.161 nan 8.150 nan 0.000 0.496 103 T N 0.564 114.994 114.554 -0.207 0.000 2.815 103 T HA 0.677 5.028 4.350 0.001 0.000 0.289 103 T C 0.038 174.700 174.700 -0.063 0.000 1.000 103 T CA 0.543 62.583 62.100 -0.100 0.000 0.958 103 T CB 0.941 69.778 68.868 -0.052 0.000 0.944 103 T HN 2.164 nan 8.240 nan 0.000 0.442 104 G N 1.882 110.652 108.800 -0.050 0.000 2.539 104 G HA2 0.423 4.384 3.960 0.001 0.000 0.686 104 G HA3 0.423 4.384 3.960 0.001 0.000 0.686 104 G C 0.148 175.034 174.900 -0.023 0.000 1.258 104 G CA -0.322 44.763 45.100 -0.024 0.000 0.846 104 G HN 1.735 nan 8.290 nan 0.000 0.647 105 A N -0.197 122.619 122.820 -0.006 0.000 2.511 105 A HA 0.084 4.404 4.320 0.001 0.000 0.297 105 A C 1.566 179.148 177.584 -0.003 0.000 1.476 105 A CA 1.727 53.765 52.037 0.002 0.000 0.757 105 A CB -1.803 17.205 19.000 0.013 0.000 1.072 105 A HN 2.541 nan 8.150 nan 0.000 0.413 106 L N -3.697 117.521 121.223 -0.008 0.000 3.843 106 L HA -0.292 4.049 4.340 0.001 0.000 0.411 106 L C 1.592 178.450 176.870 -0.019 0.000 1.205 106 L CA 0.813 55.649 54.840 -0.006 0.000 0.945 106 L CB -1.942 40.121 42.059 0.007 0.000 1.929 106 L HN 2.377 nan 8.230 nan 0.000 0.934 107 G N -1.947 106.828 108.800 -0.042 0.000 2.159 107 G HA2 0.073 4.034 3.960 0.001 0.000 0.256 107 G HA3 0.073 4.034 3.960 0.001 0.000 0.256 107 G C 1.069 175.939 174.900 -0.050 0.000 0.977 107 G CA 0.580 45.635 45.100 -0.075 0.000 0.652 107 G HN 1.739 nan 8.290 nan 0.000 0.531 108 G N -1.700 107.092 108.800 -0.013 0.000 2.316 108 G HA2 0.143 4.103 3.960 0.001 0.000 0.203 108 G HA3 0.143 4.103 3.960 0.001 0.000 0.203 108 G C 1.918 176.844 174.900 0.043 0.000 0.999 108 G CA 1.079 46.205 45.100 0.043 0.000 0.649 108 G HN 1.813 nan 8.290 nan 0.000 0.489 109 G N 0.921 109.728 108.800 0.013 0.000 2.450 109 G HA2 0.210 4.170 3.960 0.001 0.000 0.220 109 G HA3 0.210 4.170 3.960 0.001 0.000 0.220 109 G C 1.692 176.608 174.900 0.026 0.000 1.130 109 G CA 1.818 46.928 45.100 0.018 0.000 0.760 109 G HN 1.475 nan 8.290 nan 0.000 0.557 110 G N 0.163 108.976 108.800 0.022 0.000 2.534 110 G HA2 0.087 4.048 3.960 0.001 0.000 0.217 110 G HA3 0.087 4.048 3.960 0.001 0.000 0.217 110 G C 1.396 176.313 174.900 0.028 0.000 1.128 110 G CA 0.259 45.373 45.100 0.022 0.000 0.784 110 G HN 0.449 nan 8.290 nan 0.000 0.542 111 L N 0.625 121.871 121.223 0.038 0.000 2.766 111 L HA 0.213 4.553 4.340 0.001 0.000 0.242 111 L C 1.543 178.447 176.870 0.056 0.000 1.136 111 L CA 0.689 55.556 54.840 0.045 0.000 0.933 111 L CB 0.624 42.713 42.059 0.050 0.000 1.241 111 L HN 0.227 nan 8.230 nan 0.000 0.522 112 T N -4.920 109.672 114.554 0.062 0.000 3.288 112 T HA 0.220 4.570 4.350 0.001 0.000 0.293 112 T C 0.284 175.029 174.700 0.075 0.000 1.008 112 T CA -0.423 61.724 62.100 0.077 0.000 0.929 112 T CB -0.052 68.876 68.868 0.101 0.000 1.152 112 T HN 0.061 nan 8.240 nan 0.000 0.517 113 E N 2.633 122.865 120.200 0.054 0.000 2.159 113 E HA 0.330 4.680 4.350 0.001 0.000 0.272 113 E C 0.010 176.640 176.600 0.049 0.000 1.138 113 E CA -0.203 56.224 56.400 0.045 0.000 0.915 113 E CB 0.326 30.039 29.700 0.022 0.000 1.028 113 E HN 0.702 nan 8.360 nan 0.000 0.423 114 I N 0.603 121.213 120.570 0.067 0.000 2.436 114 I HA 0.405 4.576 4.170 0.001 0.000 0.289 114 I C -0.352 175.803 176.117 0.062 0.000 1.010 114 I CA -1.028 60.313 61.300 0.068 0.000 1.098 114 I CB 1.564 39.617 38.000 0.089 0.000 1.266 114 I HN 0.183 nan 8.210 nan 0.000 0.434 115 N N 5.663 124.389 118.700 0.043 0.000 2.408 115 N HA 0.393 5.134 4.740 0.001 0.000 0.260 115 N C -2.626 172.915 175.510 0.053 0.000 1.242 115 N CA -1.267 51.802 53.050 0.032 0.000 0.959 115 N CB 0.450 38.948 38.487 0.019 0.000 1.201 115 N HN 0.442 nan 8.380 nan 0.000 0.511 116 P HA 0.035 nan 4.420 nan 0.000 0.264 116 P C 0.508 177.836 177.300 0.047 0.000 1.193 116 P CA 0.930 64.066 63.100 0.061 0.000 0.763 116 P CB 0.463 32.195 31.700 0.053 0.000 0.810 117 G N 1.495 110.324 108.800 0.049 0.000 2.176 117 G HA2 -0.183 3.777 3.960 0.001 0.000 0.232 117 G HA3 -0.183 3.777 3.960 0.001 0.000 0.232 117 G C -0.071 174.853 174.900 0.040 0.000 0.986 117 G CA -0.321 44.803 45.100 0.039 0.000 0.643 117 G HN 0.542 nan 8.290 nan 0.000 0.522 118 E N -0.053 120.176 120.200 0.048 0.000 2.281 118 E HA 0.668 5.018 4.350 0.001 0.000 0.262 118 E C -0.029 176.605 176.600 0.057 0.000 0.933 118 E CA -0.832 55.596 56.400 0.048 0.000 0.809 118 E CB 1.696 31.424 29.700 0.046 0.000 1.242 118 E HN 0.477 nan 8.360 nan 0.000 0.418 119 K N -0.500 119.933 120.400 0.054 0.000 2.466 119 K HA 0.729 5.049 4.320 0.001 0.000 0.260 119 K C -1.032 175.603 176.600 0.059 0.000 1.011 119 K CA -0.745 55.579 56.287 0.061 0.000 0.871 119 K CB 2.429 34.961 32.500 0.053 0.000 1.404 119 K HN 0.424 nan 8.250 nan 0.000 0.450 120 T N 0.159 114.753 114.554 0.067 0.000 2.821 120 T HA 0.546 4.896 4.350 0.001 0.000 0.306 120 T C -1.762 172.979 174.700 0.068 0.000 1.313 120 T CA -0.835 61.303 62.100 0.064 0.000 1.012 120 T CB 1.050 69.962 68.868 0.072 0.000 1.298 120 T HN 0.580 nan 8.240 nan 0.000 0.502 121 I N 3.537 124.143 120.570 0.060 0.000 2.468 121 I HA 0.509 4.680 4.170 0.001 0.000 0.285 121 I C -1.164 174.993 176.117 0.065 0.000 1.039 121 I CA -0.901 60.434 61.300 0.059 0.000 1.074 121 I CB 1.821 39.843 38.000 0.037 0.000 1.228 121 I HN 0.434 nan 8.210 nan 0.000 0.436 122 L N 7.277 128.554 121.223 0.089 0.000 2.329 122 L HA 0.633 4.974 4.340 0.001 0.000 0.279 122 L C -0.610 176.312 176.870 0.087 0.000 1.014 122 L CA -0.157 54.747 54.840 0.107 0.000 0.814 122 L CB 1.576 43.736 42.059 0.167 0.000 1.257 122 L HN 0.599 nan 8.230 nan 0.000 0.424 123 R N 4.489 125.039 120.500 0.083 0.000 2.561 123 R HA 0.658 4.999 4.340 0.001 0.000 0.297 123 R C -1.864 174.517 176.300 0.135 0.000 0.969 123 R CA -0.560 55.565 56.100 0.041 0.000 0.879 123 R CB 1.336 31.645 30.300 0.015 0.000 1.178 123 R HN 0.680 nan 8.270 nan 0.000 0.445 124 F N 0.687 120.613 119.950 -0.041 0.000 2.613 124 F HA 0.505 5.032 4.527 0.000 0.000 0.310 124 F C -1.431 174.320 175.800 -0.080 0.000 1.085 124 F CA -1.225 56.739 58.000 -0.060 0.000 0.945 124 F CB 1.337 40.236 39.000 -0.168 0.000 1.298 124 F HN 0.293 nan 8.300 nan 0.000 0.455 125 K N 2.135 122.557 120.400 0.036 0.000 2.227 125 K HA 0.698 5.018 4.320 0.001 0.000 0.280 125 K C -0.437 176.083 176.600 -0.133 0.000 1.041 125 K CA -0.590 55.489 56.287 -0.348 0.000 0.905 125 K CB 1.323 33.596 32.500 -0.378 0.000 1.068 125 K HN 0.937 nan 8.250 nan 0.000 0.470 126 A N 3.887 126.537 122.820 -0.283 0.000 3.004 126 A HA 0.067 4.387 4.320 0.001 0.000 0.286 126 A C 1.074 178.607 177.584 -0.086 0.000 1.632 126 A CA -0.291 51.684 52.037 -0.104 0.000 1.339 126 A CB -0.693 18.218 19.000 -0.148 0.000 1.136 126 A HN 0.933 nan 8.150 nan 0.000 0.577 127 T N -1.297 113.221 114.554 -0.060 0.000 2.995 127 T HA 0.046 4.397 4.350 0.001 0.000 0.269 127 T C 0.663 175.374 174.700 0.019 0.000 1.091 127 T CA 0.936 63.014 62.100 -0.037 0.000 1.128 127 T CB -0.211 68.639 68.868 -0.030 0.000 0.891 127 T HN 0.515 nan 8.240 nan 0.000 0.492 128 K N 2.667 123.096 120.400 0.048 0.000 2.292 128 K HA 0.455 4.776 4.320 0.001 0.000 0.257 128 K C -2.991 173.764 176.600 0.258 0.000 0.940 128 K CA -2.492 53.888 56.287 0.154 0.000 0.811 128 K CB 2.100 34.737 32.500 0.229 0.000 1.120 128 K HN 0.110 nan 8.250 nan 0.000 0.428 129 P HA 0.301 nan 4.420 nan 0.000 0.285 129 P C -0.248 177.064 177.300 0.021 0.000 1.259 129 P CA -0.015 63.226 63.100 0.235 0.000 0.794 129 P CB 1.566 33.421 31.700 0.259 0.000 0.940 130 G N 1.172 109.854 108.800 -0.197 0.000 2.359 130 G HA2 0.306 4.266 3.960 0.001 0.000 0.293 130 G HA3 0.306 4.266 3.960 0.001 0.000 0.293 130 G C -1.156 173.316 174.900 -0.714 0.000 1.300 130 G CA -0.376 43.994 45.100 -1.217 0.000 0.888 130 G HN 0.485 nan 8.290 nan 0.000 0.541 131 V N -2.003 117.416 119.914 -0.825 0.000 2.481 131 V HA 0.922 5.043 4.120 0.001 0.000 0.286 131 V C -0.507 175.332 176.094 -0.424 0.000 1.042 131 V CA -0.921 61.177 62.300 -0.336 0.000 0.928 131 V CB 0.896 32.600 31.823 -0.198 0.000 0.986 131 V HN 0.770 nan 8.190 nan 0.000 0.462 132 F N 1.569 121.485 119.950 -0.056 0.000 2.578 132 F HA 0.648 5.175 4.527 0.001 0.000 0.311 132 F C 0.085 175.881 175.800 -0.006 0.000 1.094 132 F CA -1.022 56.990 58.000 0.019 0.000 0.923 132 F CB 2.235 41.285 39.000 0.083 0.000 1.230 132 F HN 0.407 nan 8.300 nan 0.000 0.450 133 V N 2.540 122.544 119.914 0.150 0.000 2.881 133 V HA 0.169 4.290 4.120 0.001 0.000 0.303 133 V C -0.846 175.134 176.094 -0.189 0.000 1.070 133 V CA -0.183 62.054 62.300 -0.104 0.000 1.074 133 V CB 0.988 32.686 31.823 -0.207 0.000 1.012 133 V HN 0.641 nan 8.190 nan 0.000 0.482 134 Y N 2.644 122.787 120.300 -0.262 0.000 2.512 134 Y HA 0.870 5.420 4.550 0.001 0.000 0.348 134 Y C -0.638 175.102 175.900 -0.266 0.000 0.990 134 Y CA -1.476 56.346 58.100 -0.464 0.000 1.033 134 Y CB 1.396 39.390 38.460 -0.776 0.000 1.259 134 Y HN 0.867 nan 8.280 nan 0.000 0.461 135 H N 0.101 119.151 119.070 -0.032 0.000 3.003 135 H HA 0.496 5.052 4.556 0.001 0.000 0.327 135 H C -1.555 173.920 175.328 0.245 0.000 1.353 135 H CA -1.489 54.652 56.048 0.156 0.000 1.142 135 H CB 0.717 30.502 29.762 0.039 0.000 1.864 135 H HN 1.133 nan 8.280 nan 0.000 0.529 136 C N 1.803 121.418 119.300 0.525 0.000 2.604 136 C HA 0.812 5.272 4.460 0.001 0.000 0.396 136 C C 0.601 175.788 174.990 0.328 0.000 1.282 136 C CA 0.668 59.902 59.018 0.359 0.000 2.292 136 C CB -0.847 27.064 27.740 0.284 0.000 2.633 136 C HN 1.045 nan 8.230 nan 0.000 0.620 137 A N 6.150 129.063 122.820 0.156 0.000 3.124 137 A HA 0.526 4.847 4.320 0.001 0.000 0.295 137 A C -2.980 174.607 177.584 0.006 0.000 1.199 137 A CA -0.664 51.450 52.037 0.130 0.000 0.845 137 A CB 0.249 19.361 19.000 0.186 0.000 1.381 137 A HN 0.707 nan 8.150 nan 0.000 0.537 138 P HA 0.371 nan 4.420 nan 0.000 0.276 138 P C -2.661 174.601 177.300 -0.063 0.000 1.243 138 P CA -1.081 61.931 63.100 -0.147 0.000 0.768 138 P CB 0.291 31.779 31.700 -0.353 0.000 0.856 139 P HA -0.038 nan 4.420 nan 0.000 0.260 139 P C 1.149 178.449 177.300 0.000 0.000 1.172 139 P CA 1.716 64.816 63.100 -0.000 0.000 0.760 139 P CB -0.028 31.671 31.700 -0.001 0.000 0.773 140 G N 3.119 111.934 108.800 0.024 0.000 2.225 140 G HA2 -0.279 3.681 3.960 0.001 0.000 0.254 140 G HA3 -0.279 3.681 3.960 0.001 0.000 0.254 140 G C 0.468 175.409 174.900 0.069 0.000 0.988 140 G CA 0.139 45.259 45.100 0.032 0.000 0.625 140 G HN 0.527 nan 8.290 nan 0.000 0.527 141 M N 0.828 120.480 119.600 0.088 0.000 3.262 141 M HA 0.259 4.739 4.480 0.001 0.000 0.450 141 M C 1.646 178.097 176.300 0.251 0.000 1.524 141 M CA -0.092 55.343 55.300 0.225 0.000 0.770 141 M CB 1.032 33.785 32.600 0.256 0.000 1.459 141 M HN 0.031 nan 8.290 nan 0.000 0.517 142 V N 2.252 122.264 119.914 0.163 0.000 2.214 142 V HA -0.162 3.958 4.120 0.001 0.000 0.245 142 V C -0.296 175.922 176.094 0.207 0.000 1.047 142 V CA 2.222 64.616 62.300 0.158 0.000 0.998 142 V CB -1.711 30.191 31.823 0.131 0.000 0.633 142 V HN 0.333 nan 8.190 nan 0.000 0.446 143 P HA -0.225 nan 4.420 nan 0.000 0.218 143 P C 1.466 178.917 177.300 0.252 0.000 1.148 143 P CA 1.919 65.108 63.100 0.148 0.000 0.822 143 P CB -0.212 31.532 31.700 0.075 0.000 0.784 144 W N 1.367 122.760 121.300 0.155 0.000 2.335 144 W HA -0.178 4.482 4.660 0.000 0.000 0.311 144 W C 2.519 179.176 176.519 0.231 0.000 1.213 144 W CA 1.679 59.145 57.345 0.201 0.000 1.274 144 W CB -1.356 28.312 29.460 0.347 0.000 1.148 144 W HN 0.104 nan 8.180 nan 0.000 0.498 145 H N -1.386 117.709 119.070 0.043 0.000 2.389 145 H HA -0.131 4.426 4.556 0.001 0.000 0.299 145 H C 2.167 177.461 175.328 -0.058 0.000 1.081 145 H CA 1.825 57.791 56.048 -0.136 0.000 1.345 145 H CB -0.342 29.423 29.762 0.005 0.000 1.393 145 H HN 0.012 nan 8.280 nan 0.000 0.520 146 V N 1.284 121.289 119.914 0.152 0.000 2.343 146 V HA -0.188 3.932 4.120 0.001 0.000 0.247 146 V C 2.602 178.723 176.094 0.045 0.000 1.051 146 V CA 1.675 64.015 62.300 0.067 0.000 1.036 146 V CB -0.432 31.369 31.823 -0.036 0.000 0.654 146 V HN 0.383 nan 8.190 nan 0.000 0.451 147 V N -2.926 117.042 119.914 0.090 0.000 3.630 147 V HA 0.151 4.271 4.120 0.001 0.000 0.273 147 V C 1.474 177.711 176.094 0.237 0.000 1.248 147 V CA 1.230 63.629 62.300 0.166 0.000 1.170 147 V CB -0.128 31.872 31.823 0.295 0.000 0.899 147 V HN 0.390 nan 8.190 nan 0.000 0.457 148 S N 0.807 116.548 115.700 0.069 0.000 2.572 148 S HA 0.505 4.976 4.470 0.001 0.000 0.228 148 S C 1.568 176.221 174.600 0.089 0.000 0.963 148 S CA 0.591 58.796 58.200 0.008 0.000 0.939 148 S CB 0.328 63.296 63.200 -0.386 0.000 0.804 148 S HN 1.294 nan 8.310 nan 0.000 0.480 149 G N 1.659 110.533 108.800 0.123 0.000 2.157 149 G HA2 -0.258 3.702 3.960 0.001 0.000 0.239 149 G HA3 -0.258 3.702 3.960 0.001 0.000 0.239 149 G C 0.222 175.134 174.900 0.020 0.000 0.982 149 G CA 0.059 45.207 45.100 0.080 0.000 0.650 149 G HN 0.489 nan 8.290 nan 0.000 0.527 150 M N 1.679 121.271 119.600 -0.013 0.000 3.586 150 M HA 0.401 4.881 4.480 0.001 0.000 0.225 150 M C 0.316 176.774 176.300 0.264 0.000 1.428 150 M CA 0.212 55.497 55.300 -0.026 0.000 1.613 150 M CB -0.647 31.844 32.600 -0.182 0.000 1.063 150 M HN 0.585 nan 8.290 nan 0.000 0.593 151 N N 0.004 118.861 118.700 0.262 0.000 2.710 151 N HA 0.870 5.611 4.740 0.001 0.000 0.257 151 N C -0.826 174.586 175.510 -0.163 0.000 1.327 151 N CA -0.836 52.284 53.050 0.118 0.000 0.861 151 N CB 1.349 39.853 38.487 0.028 0.000 1.532 151 N HN 0.183 nan 8.380 nan 0.000 0.499 152 G N -0.862 107.477 108.800 -0.768 0.000 2.772 152 G HA2 0.909 4.870 3.960 0.001 0.000 0.284 152 G HA3 0.909 4.870 3.960 0.001 0.000 0.284 152 G C -1.772 172.569 174.900 -0.931 0.000 1.217 152 G CA -0.270 44.293 45.100 -0.895 0.000 0.831 152 G HN 1.112 nan 8.290 nan 0.000 0.523 153 A N -1.062 121.288 122.820 -0.782 0.000 2.599 153 A HA 0.833 5.153 4.320 0.001 0.000 0.290 153 A C -1.157 176.384 177.584 -0.071 0.000 1.101 153 A CA -0.079 51.747 52.037 -0.351 0.000 0.674 153 A CB 1.165 19.925 19.000 -0.400 0.000 1.277 153 A HN 1.984 nan 8.150 nan 0.000 0.419 154 I N -2.007 118.607 120.570 0.073 0.000 3.042 154 I HA 0.864 5.034 4.170 0.001 0.000 0.310 154 I C -0.817 175.332 176.117 0.052 0.000 1.117 154 I CA -1.113 60.231 61.300 0.074 0.000 1.003 154 I CB 2.314 40.423 38.000 0.182 0.000 1.228 154 I HN 0.811 nan 8.210 nan 0.000 0.443 155 M N 4.668 124.272 119.600 0.006 0.000 2.190 155 M HA 0.574 5.054 4.480 0.001 0.000 0.312 155 M C -1.941 174.396 176.300 0.062 0.000 0.990 155 M CA -0.666 54.654 55.300 0.033 0.000 0.927 155 M CB 1.891 34.469 32.600 -0.036 0.000 1.571 155 M HN 0.534 nan 8.290 nan 0.000 0.427 156 V N 6.808 126.817 119.914 0.158 0.000 2.277 156 V HA 0.335 4.455 4.120 0.001 0.000 0.269 156 V C -0.005 176.196 176.094 0.179 0.000 1.036 156 V CA -0.542 61.836 62.300 0.131 0.000 0.821 156 V CB 0.685 32.628 31.823 0.200 0.000 1.052 156 V HN 0.838 nan 8.190 nan 0.000 0.462 157 L N 6.955 128.169 121.223 -0.015 0.000 2.417 157 L HA 0.352 4.692 4.340 0.001 0.000 0.268 157 L C -2.090 174.830 176.870 0.083 0.000 1.158 157 L CA -1.539 53.282 54.840 -0.032 0.000 0.819 157 L CB 1.118 42.997 42.059 -0.299 0.000 1.112 157 L HN 0.363 nan 8.230 nan 0.000 0.458 158 P HA 0.096 nan 4.420 nan 0.000 0.272 158 P C -0.046 177.383 177.300 0.216 0.000 1.223 158 P CA -0.430 62.754 63.100 0.139 0.000 0.784 158 P CB 0.506 32.261 31.700 0.092 0.000 0.923 159 R N 2.468 123.074 120.500 0.176 0.000 2.127 159 R HA -0.149 4.192 4.340 0.001 0.000 0.238 159 R C 1.308 177.659 176.300 0.085 0.000 1.134 159 R CA 1.411 57.588 56.100 0.129 0.000 0.975 159 R CB -0.718 29.608 30.300 0.044 0.000 0.865 159 R HN 0.644 nan 8.270 nan 0.000 0.447 160 E N 0.821 121.086 120.200 0.108 0.000 2.437 160 E HA 0.132 4.483 4.350 0.001 0.000 0.189 160 E C 0.558 177.249 176.600 0.151 0.000 1.054 160 E CA 0.496 56.975 56.400 0.132 0.000 0.874 160 E CB -0.040 29.757 29.700 0.162 0.000 1.011 160 E HN 0.255 nan 8.360 nan 0.000 0.474 161 G N 1.221 110.074 108.800 0.090 0.000 2.782 161 G HA2 -0.258 3.703 3.960 0.001 0.000 0.228 161 G HA3 -0.258 3.703 3.960 0.001 0.000 0.228 161 G C -0.397 174.405 174.900 -0.163 0.000 1.372 161 G CA -0.221 44.848 45.100 -0.051 0.000 0.862 161 G HN 0.229 nan 8.290 nan 0.000 0.547 162 L N 0.420 121.442 121.223 -0.335 0.000 2.436 162 L HA 0.659 5.000 4.340 0.001 0.000 0.265 162 L C 0.625 177.184 176.870 -0.518 0.000 1.168 162 L CA -0.431 54.165 54.840 -0.406 0.000 0.815 162 L CB 1.004 42.801 42.059 -0.435 0.000 1.109 162 L HN 0.713 nan 8.230 nan 0.000 0.462 163 H N -1.419 117.584 119.070 -0.111 0.000 2.980 163 H HA 0.289 4.846 4.556 0.001 0.000 0.367 163 H C -0.946 174.359 175.328 -0.039 0.000 1.206 163 H CA -0.986 55.008 56.048 -0.090 0.000 1.126 163 H CB 1.352 31.083 29.762 -0.052 0.000 1.838 163 H HN 0.622 nan 8.280 nan 0.000 0.552 164 D N -0.036 120.323 120.400 -0.069 0.000 2.440 164 D HA 0.139 4.779 4.640 0.001 0.000 0.269 164 D C 1.623 177.936 176.300 0.022 0.000 1.249 164 D CA -0.257 53.650 54.000 -0.155 0.000 1.055 164 D CB -0.020 40.603 40.800 -0.296 0.000 1.104 164 D HN 0.647 nan 8.370 nan 0.000 0.561 165 G N -1.194 107.620 108.800 0.023 0.000 2.498 165 G HA2 -0.211 3.749 3.960 0.001 0.000 0.219 165 G HA3 -0.211 3.749 3.960 0.001 0.000 0.219 165 G C 0.970 175.891 174.900 0.034 0.000 1.119 165 G CA 0.476 45.602 45.100 0.043 0.000 0.766 165 G HN 0.375 nan 8.290 nan 0.000 0.552 166 K N -0.584 119.832 120.400 0.026 0.000 2.373 166 K HA 0.392 4.713 4.320 0.001 0.000 0.202 166 K C 1.366 177.975 176.600 0.015 0.000 1.025 166 K CA 0.431 56.728 56.287 0.017 0.000 1.115 166 K CB 0.719 33.227 32.500 0.014 0.000 0.858 166 K HN 0.207 nan 8.250 nan 0.000 0.525 167 G N 0.754 109.573 108.800 0.031 0.000 2.175 167 G HA2 -0.242 3.719 3.960 0.001 0.000 0.244 167 G HA3 -0.242 3.719 3.960 0.001 0.000 0.244 167 G C -0.336 174.647 174.900 0.139 0.000 0.982 167 G CA -0.321 44.797 45.100 0.030 0.000 0.641 167 G HN 0.077 nan 8.290 nan 0.000 0.527 168 K N 1.034 121.479 120.400 0.076 0.000 2.350 168 K HA 0.641 4.961 4.320 0.001 0.000 0.279 168 K C 0.820 177.402 176.600 -0.030 0.000 1.027 168 K CA 0.324 56.631 56.287 0.033 0.000 0.969 168 K CB 1.048 33.526 32.500 -0.037 0.000 0.954 168 K HN 0.791 nan 8.250 nan 0.000 0.474 169 A N 3.737 126.497 122.820 -0.101 0.000 2.498 169 A HA 0.247 4.567 4.320 0.001 0.000 0.239 169 A C -0.118 177.246 177.584 -0.367 0.000 1.068 169 A CA -0.109 51.695 52.037 -0.388 0.000 0.766 169 A CB -0.053 18.770 19.000 -0.294 0.000 1.003 169 A HN 0.648 nan 8.150 nan 0.000 0.497 170 L N 2.681 123.628 121.223 -0.461 0.000 2.342 170 L HA 0.378 4.718 4.340 0.001 0.000 0.276 170 L C -0.448 176.287 176.870 -0.225 0.000 0.997 170 L CA -0.193 54.342 54.840 -0.509 0.000 0.838 170 L CB 2.021 43.589 42.059 -0.818 0.000 1.224 170 L HN 0.723 nan 8.230 nan 0.000 0.416 171 T N 1.913 116.457 114.554 -0.017 0.000 2.791 171 T HA 0.442 4.792 4.350 0.001 0.000 0.288 171 T C -0.598 174.241 174.700 0.232 0.000 0.999 171 T CA -0.434 61.666 62.100 0.000 0.000 0.952 171 T CB 0.610 69.419 68.868 -0.097 0.000 0.938 171 T HN 0.293 nan 8.240 nan 0.000 0.444 172 Y N 0.760 121.208 120.300 0.247 0.000 2.335 172 Y HA 0.563 5.113 4.550 0.001 0.000 0.323 172 Y C 0.669 176.567 175.900 -0.004 0.000 1.224 172 Y CA -1.259 56.873 58.100 0.052 0.000 1.241 172 Y CB 0.615 39.045 38.460 -0.050 0.000 1.235 172 Y HN 0.408 nan 8.280 nan 0.000 0.492 173 D N 0.970 121.465 120.400 0.158 0.000 2.216 173 D HA 0.059 4.699 4.640 0.001 0.000 0.208 173 D C -0.172 176.210 176.300 0.137 0.000 0.960 173 D CA 1.051 55.108 54.000 0.094 0.000 0.861 173 D CB 0.367 41.201 40.800 0.057 0.000 0.985 173 D HN 0.581 nan 8.370 nan 0.000 0.493 174 K N 0.087 120.578 120.400 0.152 0.000 2.482 174 K HA 0.639 4.959 4.320 0.001 0.000 0.257 174 K C -0.929 175.620 176.600 -0.085 0.000 0.969 174 K CA -0.690 55.615 56.287 0.030 0.000 0.842 174 K CB 3.310 35.788 32.500 -0.037 0.000 1.359 174 K HN -0.123 nan 8.250 nan 0.000 0.441 175 I N 1.318 121.737 120.570 -0.252 0.000 2.656 175 I HA 0.437 4.608 4.170 0.001 0.000 0.292 175 I C -1.909 173.997 176.117 -0.351 0.000 1.144 175 I CA -0.718 60.386 61.300 -0.326 0.000 1.038 175 I CB 1.400 39.164 38.000 -0.392 0.000 1.244 175 I HN 0.585 nan 8.210 nan 0.000 0.420 176 Y N 6.029 126.310 120.300 -0.032 0.000 2.512 176 Y HA 0.443 4.993 4.550 0.001 0.000 0.348 176 Y C -1.218 174.682 175.900 -0.001 0.000 0.990 176 Y CA -0.568 57.502 58.100 -0.051 0.000 1.033 176 Y CB 1.913 40.303 38.460 -0.117 0.000 1.259 176 Y HN 0.427 nan 8.280 nan 0.000 0.461 177 Y N 2.520 122.829 120.300 0.016 0.000 2.328 177 Y HA 0.682 5.233 4.550 0.001 0.000 0.333 177 Y C -1.529 174.286 175.900 -0.142 0.000 0.958 177 Y CA -1.845 56.221 58.100 -0.057 0.000 1.167 177 Y CB 0.869 39.303 38.460 -0.044 0.000 1.151 177 Y HN 0.347 nan 8.280 nan 0.000 0.470 178 V N 6.423 126.056 119.914 -0.468 0.000 2.328 178 V HA 0.555 4.675 4.120 0.001 0.000 0.278 178 V C 0.469 176.008 176.094 -0.925 0.000 1.021 178 V CA -0.465 61.389 62.300 -0.744 0.000 0.838 178 V CB 1.162 32.531 31.823 -0.757 0.000 0.999 178 V HN 0.994 nan 8.190 nan 0.000 0.447 179 G N 3.562 111.810 108.800 -0.919 0.000 2.319 179 G HA2 0.526 4.486 3.960 0.001 0.000 0.308 179 G HA3 0.526 4.486 3.960 0.001 0.000 0.308 179 G C -0.486 174.251 174.900 -0.272 0.000 1.117 179 G CA -0.315 44.434 45.100 -0.584 0.000 0.903 179 G HN 0.719 nan 8.290 nan 0.000 0.436 180 E N 1.514 121.636 120.200 -0.130 0.000 2.197 180 E HA 0.431 4.781 4.350 0.001 0.000 0.281 180 E C -0.699 175.856 176.600 -0.076 0.000 0.995 180 E CA -0.668 55.779 56.400 0.080 0.000 0.808 180 E CB 1.208 31.106 29.700 0.330 0.000 1.093 180 E HN 0.346 nan 8.360 nan 0.000 0.394 181 Q N 3.529 123.205 119.800 -0.206 0.000 2.321 181 Q HA 0.209 4.549 4.340 0.001 0.000 0.270 181 Q C -1.816 173.860 176.000 -0.539 0.000 1.032 181 Q CA -0.826 54.719 55.803 -0.431 0.000 0.784 181 Q CB 1.360 29.678 28.738 -0.701 0.000 1.264 181 Q HN 0.548 nan 8.270 nan 0.000 0.448 182 D N 3.383 123.545 120.400 -0.396 0.000 2.280 182 D HA 0.306 4.946 4.640 0.001 0.000 0.243 182 D C -0.795 175.266 176.300 -0.398 0.000 1.129 182 D CA -0.165 53.627 54.000 -0.346 0.000 0.848 182 D CB 0.458 41.181 40.800 -0.128 0.000 1.107 182 D HN 0.205 nan 8.370 nan 0.000 0.471 183 F N 1.028 120.799 119.950 -0.299 0.000 2.492 183 F HA 0.355 4.883 4.527 0.001 0.000 0.327 183 F C -0.375 175.150 175.800 -0.458 0.000 1.079 183 F CA -1.164 56.709 58.000 -0.211 0.000 0.967 183 F CB 1.460 40.360 39.000 -0.166 0.000 1.169 183 F HN 0.198 nan 8.300 nan 0.000 0.472 184 Y N 1.646 122.124 120.300 0.295 0.000 2.787 184 Y HA 0.474 5.024 4.550 0.001 0.000 0.352 184 Y C -0.565 175.452 175.900 0.196 0.000 1.027 184 Y CA -0.992 57.236 58.100 0.213 0.000 1.219 184 Y CB 0.841 39.397 38.460 0.160 0.000 1.110 184 Y HN 0.143 nan 8.280 nan 0.000 0.614 185 V N 4.146 124.225 119.914 0.275 0.000 2.406 185 V HA 0.308 4.428 4.120 0.001 0.000 0.272 185 V C -2.117 174.214 176.094 0.394 0.000 1.043 185 V CA -2.288 60.170 62.300 0.263 0.000 0.915 185 V CB 0.970 32.829 31.823 0.059 0.000 0.988 185 V HN 0.398 nan 8.190 nan 0.000 0.466 186 P HA 0.262 nan 4.420 nan 0.000 0.267 186 P C -0.392 177.072 177.300 0.273 0.000 1.200 186 P CA 0.026 63.301 63.100 0.292 0.000 0.772 186 P CB 0.564 32.457 31.700 0.323 0.000 0.855 187 R N 1.346 121.925 120.500 0.131 0.000 2.803 187 R HA 0.400 4.741 4.340 0.001 0.000 0.276 187 R C -0.165 176.130 176.300 -0.008 0.000 0.978 187 R CA -0.819 55.275 56.100 -0.010 0.000 0.939 187 R CB 1.139 31.355 30.300 -0.141 0.000 1.179 187 R HN 0.492 nan 8.270 nan 0.000 0.472 188 D N 0.059 120.433 120.400 -0.043 0.000 2.451 188 D HA 0.023 4.664 4.640 0.001 0.000 0.259 188 D C 0.342 176.618 176.300 -0.040 0.000 1.201 188 D CA -0.524 53.457 54.000 -0.031 0.000 1.028 188 D CB 0.580 41.357 40.800 -0.038 0.000 1.095 188 D HN 0.302 nan 8.370 nan 0.000 0.539 189 E N -0.631 119.552 120.200 -0.029 0.000 2.510 189 E HA -0.128 4.222 4.350 0.001 0.000 0.202 189 E C 0.212 176.789 176.600 -0.038 0.000 1.072 189 E CA 0.551 56.934 56.400 -0.029 0.000 0.883 189 E CB -0.723 28.965 29.700 -0.019 0.000 0.818 189 E HN 0.530 nan 8.360 nan 0.000 0.548 190 N N -0.735 117.935 118.700 -0.049 0.000 2.205 190 N HA 0.148 4.888 4.740 0.001 0.000 0.201 190 N C 0.800 176.263 175.510 -0.079 0.000 1.128 190 N CA 0.313 53.331 53.050 -0.054 0.000 0.867 190 N CB 1.201 39.661 38.487 -0.046 0.000 0.996 190 N HN 0.182 nan 8.380 nan 0.000 0.503 191 G N 1.543 110.280 108.800 -0.105 0.000 2.159 191 G HA2 -0.318 3.642 3.960 0.001 0.000 0.256 191 G HA3 -0.318 3.642 3.960 0.001 0.000 0.256 191 G C 0.066 174.808 174.900 -0.263 0.000 0.977 191 G CA -0.023 44.976 45.100 -0.169 0.000 0.652 191 G HN 0.320 nan 8.290 nan 0.000 0.531 192 K N 0.235 120.521 120.400 -0.191 0.000 2.205 192 K HA 0.532 4.853 4.320 0.001 0.000 0.279 192 K C 0.025 176.517 176.600 -0.179 0.000 1.027 192 K CA -0.814 55.368 56.287 -0.176 0.000 0.932 192 K CB 0.335 32.792 32.500 -0.073 0.000 1.032 192 K HN 0.166 nan 8.250 nan 0.000 0.466 193 Y N 3.071 123.383 120.300 0.021 0.000 2.526 193 Y HA -0.001 4.549 4.550 0.001 0.000 0.330 193 Y C 0.603 176.501 175.900 -0.003 0.000 1.156 193 Y CA 0.135 58.257 58.100 0.037 0.000 1.419 193 Y CB 0.625 39.122 38.460 0.061 0.000 1.250 193 Y HN 0.340 nan 8.280 nan 0.000 0.540 194 K N 3.976 124.467 120.400 0.151 0.000 2.154 194 K HA 0.330 4.650 4.320 0.001 0.000 0.264 194 K C -0.550 175.980 176.600 -0.116 0.000 1.008 194 K CA -0.690 55.561 56.287 -0.060 0.000 0.937 194 K CB 0.846 33.248 32.500 -0.163 0.000 1.002 194 K HN 0.526 nan 8.250 nan 0.000 0.469 195 K N 1.600 121.821 120.400 -0.299 0.000 2.267 195 K HA 0.437 4.757 4.320 0.001 0.000 0.246 195 K C -1.196 175.163 176.600 -0.401 0.000 0.954 195 K CA -0.776 55.413 56.287 -0.164 0.000 0.824 195 K CB 1.321 33.786 32.500 -0.059 0.000 1.167 195 K HN 0.392 nan 8.250 nan 0.000 0.431 196 Y N -0.243 120.171 120.300 0.190 0.000 2.581 196 Y HA 0.167 4.717 4.550 0.001 0.000 0.345 196 Y C 0.318 176.373 175.900 0.258 0.000 1.036 196 Y CA -0.824 57.382 58.100 0.176 0.000 1.042 196 Y CB 2.000 40.514 38.460 0.090 0.000 1.289 196 Y HN 0.596 nan 8.280 nan 0.000 0.471 197 E N 0.768 121.139 120.200 0.285 0.000 2.481 197 E HA 0.514 4.864 4.350 0.001 0.000 0.198 197 E C -0.544 176.170 176.600 0.190 0.000 1.027 197 E CA 0.010 56.544 56.400 0.222 0.000 0.900 197 E CB 0.843 30.618 29.700 0.125 0.000 0.993 197 E HN 0.495 nan 8.360 nan 0.000 0.482 198 A N 0.396 123.242 122.820 0.045 0.000 2.589 198 A HA 0.445 4.765 4.320 0.001 0.000 0.296 198 A C -2.422 174.891 177.584 -0.450 0.000 1.062 198 A CA -1.337 50.646 52.037 -0.090 0.000 0.686 198 A CB 1.087 20.084 19.000 -0.006 0.000 1.282 198 A HN -0.166 nan 8.150 nan 0.000 0.404 199 P HA -0.097 nan 4.420 nan 0.000 0.215 199 P C 1.713 179.055 177.300 0.070 0.000 1.157 199 P CA 2.291 65.258 63.100 -0.221 0.000 0.868 199 P CB 0.235 31.929 31.700 -0.011 0.000 0.788 200 G N -0.373 108.483 108.800 0.093 0.000 2.448 200 G HA2 -0.238 3.723 3.960 0.001 0.000 0.219 200 G HA3 -0.238 3.723 3.960 0.001 0.000 0.219 200 G C 1.068 175.936 174.900 -0.053 0.000 1.127 200 G CA 0.778 45.910 45.100 0.053 0.000 0.766 200 G HN 0.182 nan 8.290 nan 0.000 0.552 201 D N 0.854 121.203 120.400 -0.085 0.000 2.218 201 D HA 0.010 4.651 4.640 0.001 0.000 0.204 201 D C 2.561 178.703 176.300 -0.262 0.000 0.976 201 D CA 1.109 55.068 54.000 -0.067 0.000 0.853 201 D CB -0.174 40.665 40.800 0.065 0.000 0.939 201 D HN 0.358 nan 8.370 nan 0.000 0.481 202 A N -0.766 121.735 122.820 -0.532 0.000 2.218 202 A HA -0.001 4.320 4.320 0.001 0.000 0.209 202 A C 1.783 179.159 177.584 -0.346 0.000 1.168 202 A CA -0.066 51.443 52.037 -0.881 0.000 0.804 202 A CB -0.588 17.807 19.000 -1.009 0.000 0.834 202 A HN 0.254 nan 8.150 nan 0.000 0.482 203 Y N 0.842 120.902 120.300 -0.400 0.000 2.014 203 Y HA -0.347 4.203 4.550 0.001 0.000 0.272 203 Y C 2.378 178.024 175.900 -0.424 0.000 1.164 203 Y CA 2.591 60.302 58.100 -0.647 0.000 1.114 203 Y CB -0.195 37.741 38.460 -0.873 0.000 0.961 203 Y HN 0.476 nan 8.280 nan 0.000 0.489 204 E N -0.223 119.795 120.200 -0.302 0.000 2.049 204 E HA -0.294 4.057 4.350 0.001 0.000 0.198 204 E C 1.798 178.257 176.600 -0.235 0.000 1.007 204 E CA 1.860 58.096 56.400 -0.274 0.000 0.809 204 E CB -0.208 29.439 29.700 -0.089 0.000 0.749 204 E HN 0.561 nan 8.360 nan 0.000 0.450 205 D N -0.574 119.744 120.400 -0.138 0.000 2.117 205 D HA -0.122 4.518 4.640 0.001 0.000 0.197 205 D C 1.967 178.239 176.300 -0.048 0.000 0.987 205 D CA 1.586 55.565 54.000 -0.036 0.000 0.829 205 D CB -0.550 40.308 40.800 0.096 0.000 0.961 205 D HN 0.192 nan 8.370 nan 0.000 0.460 206 T N 0.404 114.893 114.554 -0.108 0.000 2.777 206 T HA -0.076 4.275 4.350 0.001 0.000 0.266 206 T C 2.238 176.875 174.700 -0.106 0.000 1.040 206 T CA 0.585 62.672 62.100 -0.021 0.000 1.141 206 T CB -0.295 68.618 68.868 0.074 0.000 0.868 206 T HN -0.030 nan 8.240 nan 0.000 0.444 207 V N 1.664 121.382 119.914 -0.327 0.000 2.392 207 V HA -0.188 3.932 4.120 0.001 0.000 0.249 207 V C 2.494 178.474 176.094 -0.190 0.000 1.059 207 V CA 1.651 63.743 62.300 -0.347 0.000 1.051 207 V CB -0.529 30.947 31.823 -0.577 0.000 0.658 207 V HN 0.460 nan 8.190 nan 0.000 0.455 208 K N -0.080 120.237 120.400 -0.137 0.000 2.057 208 K HA -0.151 4.170 4.320 0.001 0.000 0.207 208 K C 1.995 178.587 176.600 -0.013 0.000 1.049 208 K CA 1.641 57.889 56.287 -0.065 0.000 0.931 208 K CB -0.100 32.378 32.500 -0.036 0.000 0.714 208 K HN 0.361 nan 8.250 nan 0.000 0.440 209 V N 1.354 121.286 119.914 0.031 0.000 2.379 209 V HA -0.230 3.890 4.120 0.001 0.000 0.245 209 V C 2.323 178.481 176.094 0.108 0.000 1.044 209 V CA 1.699 64.075 62.300 0.126 0.000 1.036 209 V CB -0.387 31.577 31.823 0.235 0.000 0.664 209 V HN 0.361 nan 8.190 nan 0.000 0.453 210 M N -0.385 119.169 119.600 -0.076 0.000 2.108 210 M HA -0.207 4.273 4.480 0.001 0.000 0.261 210 M C 2.342 178.505 176.300 -0.229 0.000 1.066 210 M CA 1.895 56.936 55.300 -0.432 0.000 1.107 210 M CB -0.526 31.815 32.600 -0.431 0.000 1.356 210 M HN 0.178 nan 8.290 nan 0.000 0.406 211 R N -0.189 120.242 120.500 -0.116 0.000 2.241 211 R HA -0.095 4.245 4.340 0.001 0.000 0.224 211 R C 2.127 178.420 176.300 -0.013 0.000 1.101 211 R CA 1.670 57.732 56.100 -0.065 0.000 0.995 211 R CB -0.747 29.520 30.300 -0.054 0.000 0.870 211 R HN 0.551 nan 8.270 nan 0.000 0.463 212 T N -1.652 112.918 114.554 0.027 0.000 3.085 212 T HA 0.066 4.417 4.350 0.001 0.000 0.263 212 T C 1.116 175.868 174.700 0.088 0.000 1.127 212 T CA 0.162 62.299 62.100 0.061 0.000 1.103 212 T CB -0.161 68.761 68.868 0.090 0.000 0.921 212 T HN 0.287 nan 8.240 nan 0.000 0.510 213 L N 0.309 121.591 121.223 0.099 0.000 4.179 213 L HA -0.143 4.197 4.340 0.001 0.000 0.418 213 L C -0.495 176.511 176.870 0.226 0.000 1.168 213 L CA 0.630 55.556 54.840 0.144 0.000 0.972 213 L CB -2.850 39.256 42.059 0.079 0.000 2.005 213 L HN 0.391 nan 8.230 nan 0.000 0.935 214 T N 0.687 115.409 114.554 0.280 0.000 2.977 214 T HA 0.416 4.767 4.350 0.001 0.000 0.346 214 T C -2.090 172.692 174.700 0.137 0.000 1.140 214 T CA -0.993 61.212 62.100 0.176 0.000 1.040 214 T CB 1.813 70.744 68.868 0.106 0.000 1.046 214 T HN 0.010 nan 8.240 nan 0.000 0.494 215 P HA 0.135 nan 4.420 nan 0.000 0.272 215 P C 1.012 178.191 177.300 -0.203 0.000 1.223 215 P CA -0.249 62.537 63.100 -0.523 0.000 0.784 215 P CB 0.889 32.208 31.700 -0.635 0.000 0.923 216 T N -1.459 113.020 114.554 -0.125 0.000 3.035 216 T HA 0.034 4.385 4.350 0.001 0.000 0.259 216 T C 0.258 174.805 174.700 -0.256 0.000 1.078 216 T CA 0.810 62.896 62.100 -0.022 0.000 1.132 216 T CB -0.499 68.514 68.868 0.243 0.000 0.900 216 T HN 0.514 nan 8.240 nan 0.000 0.480 217 H N -0.723 118.268 119.070 -0.131 0.000 2.930 217 H HA 0.719 5.276 4.556 0.001 0.000 0.371 217 H C -1.487 173.728 175.328 -0.188 0.000 1.169 217 H CA -0.888 55.090 56.048 -0.116 0.000 1.157 217 H CB 2.283 32.028 29.762 -0.029 0.000 1.789 217 H HN 0.022 nan 8.280 nan 0.000 0.547 218 V N 3.138 122.984 119.914 -0.114 0.000 2.488 218 V HA 0.521 4.641 4.120 0.001 0.000 0.293 218 V C -0.608 175.296 176.094 -0.318 0.000 1.027 218 V CA -0.748 61.412 62.300 -0.233 0.000 0.862 218 V CB 1.350 33.033 31.823 -0.233 0.000 1.008 218 V HN 0.695 nan 8.190 nan 0.000 0.428 219 V N 1.184 120.897 119.914 -0.335 0.000 3.130 219 V HA 0.786 4.906 4.120 0.001 0.000 0.310 219 V C -1.269 174.646 176.094 -0.298 0.000 1.158 219 V CA -0.872 61.204 62.300 -0.373 0.000 1.029 219 V CB 2.509 34.246 31.823 -0.144 0.000 1.057 219 V HN 0.411 nan 8.190 nan 0.000 0.436 220 F N 1.443 121.295 119.950 -0.163 0.000 2.421 220 F HA 0.580 5.107 4.527 0.001 0.000 0.337 220 F C 1.233 176.917 175.800 -0.193 0.000 1.105 220 F CA -0.742 57.135 58.000 -0.205 0.000 1.049 220 F CB 0.644 39.527 39.000 -0.194 0.000 1.139 220 F HN 0.921 nan 8.300 nan 0.000 0.479 221 N N 1.630 120.314 118.700 -0.027 0.000 2.740 221 N HA -0.231 4.509 4.740 0.001 0.000 0.248 221 N C 1.071 176.565 175.510 -0.026 0.000 1.062 221 N CA 0.697 53.700 53.050 -0.079 0.000 0.704 221 N CB -0.676 37.751 38.487 -0.100 0.000 0.968 221 N HN 1.176 nan 8.380 nan 0.000 0.547 222 G N -1.890 106.911 108.800 0.001 0.000 2.189 222 G HA2 -0.104 3.857 3.960 0.001 0.000 0.267 222 G HA3 -0.104 3.857 3.960 0.001 0.000 0.267 222 G C 0.041 175.019 174.900 0.129 0.000 0.975 222 G CA 0.977 46.144 45.100 0.111 0.000 0.644 222 G HN 1.400 nan 8.290 nan 0.000 0.537 223 A N -1.524 121.317 122.820 0.036 0.000 2.605 223 A HA 0.756 5.076 4.320 0.001 0.000 0.294 223 A C -0.173 177.386 177.584 -0.042 0.000 1.062 223 A CA 0.087 52.124 52.037 -0.000 0.000 0.682 223 A CB 1.092 20.074 19.000 -0.030 0.000 1.278 223 A HN 1.407 nan 8.150 nan 0.000 0.410 224 V N 1.411 121.302 119.914 -0.039 0.000 2.694 224 V HA 0.382 4.502 4.120 0.001 0.000 0.306 224 V C 1.750 177.800 176.094 -0.072 0.000 1.054 224 V CA 1.939 64.200 62.300 -0.065 0.000 1.161 224 V CB 0.551 32.358 31.823 -0.025 0.000 0.916 224 V HN 2.444 nan 8.190 nan 0.000 0.490 225 G N 3.643 112.381 108.800 -0.105 0.000 2.180 225 G HA2 -0.291 3.670 3.960 0.001 0.000 0.263 225 G HA3 -0.291 3.670 3.960 0.001 0.000 0.263 225 G C 1.064 175.905 174.900 -0.099 0.000 0.989 225 G CA 0.801 45.835 45.100 -0.110 0.000 0.692 225 G HN 1.415 nan 8.290 nan 0.000 0.526 226 A N -0.165 122.607 122.820 -0.079 0.000 1.869 226 A HA 0.094 4.415 4.320 0.001 0.000 0.218 226 A C 1.861 179.389 177.584 -0.093 0.000 1.203 226 A CA 1.635 53.632 52.037 -0.067 0.000 0.638 226 A CB -0.290 18.681 19.000 -0.050 0.000 0.831 226 A HN 0.973 nan 8.150 nan 0.000 0.450 227 L N 1.359 122.516 121.223 -0.110 0.000 2.934 227 L HA 0.201 4.541 4.340 0.001 0.000 0.233 227 L C 0.373 177.119 176.870 -0.207 0.000 1.358 227 L CA -0.006 54.730 54.840 -0.174 0.000 1.233 227 L CB -1.069 40.865 42.059 -0.209 0.000 1.594 227 L HN 0.569 nan 8.230 nan 0.000 0.439 228 T N -4.401 110.046 114.554 -0.179 0.000 2.865 228 T HA 0.756 5.106 4.350 0.001 0.000 0.294 228 T C 0.702 175.374 174.700 -0.046 0.000 1.119 228 T CA 0.026 62.017 62.100 -0.182 0.000 1.007 228 T CB 2.494 71.167 68.868 -0.326 0.000 1.225 228 T HN 0.343 nan 8.240 nan 0.000 0.515 229 G N 2.363 111.190 108.800 0.044 0.000 2.634 229 G HA2 -0.413 3.547 3.960 0.001 0.000 0.318 229 G HA3 -0.413 3.547 3.960 0.001 0.000 0.318 229 G C 0.806 175.724 174.900 0.030 0.000 1.207 229 G CA 1.167 46.296 45.100 0.049 0.000 0.987 229 G HN 1.305 nan 8.290 nan 0.000 0.547 230 D N 0.912 121.326 120.400 0.023 0.000 2.309 230 D HA -0.053 4.588 4.640 0.001 0.000 0.212 230 D C 1.653 177.970 176.300 0.028 0.000 0.968 230 D CA 1.625 55.644 54.000 0.030 0.000 0.882 230 D CB -0.154 40.664 40.800 0.030 0.000 0.918 230 D HN 0.617 nan 8.370 nan 0.000 0.503 231 K N 0.003 120.397 120.400 -0.011 0.000 2.478 231 K HA 0.382 4.702 4.320 0.001 0.000 0.205 231 K C 0.202 176.716 176.600 -0.144 0.000 1.033 231 K CA -0.328 55.928 56.287 -0.052 0.000 1.091 231 K CB 1.444 33.903 32.500 -0.069 0.000 0.844 231 K HN 0.075 nan 8.250 nan 0.000 0.507 232 A N 1.469 124.226 122.820 -0.105 0.000 2.462 232 A HA 0.224 4.545 4.320 0.001 0.000 0.243 232 A C 0.289 177.695 177.584 -0.298 0.000 1.076 232 A CA -0.026 51.912 52.037 -0.165 0.000 0.773 232 A CB 0.045 19.039 19.000 -0.010 0.000 1.010 232 A HN 0.231 nan 8.150 nan 0.000 0.493 233 M N 1.698 120.910 119.600 -0.646 0.000 2.241 233 M HA 0.357 4.837 4.480 0.001 0.000 0.335 233 M C 0.725 176.789 176.300 -0.394 0.000 1.122 233 M CA 0.239 54.977 55.300 -0.937 0.000 1.164 233 M CB 1.023 32.348 32.600 -2.126 0.000 1.459 233 M HN 0.860 nan 8.290 nan 0.000 0.461 234 T N -0.607 113.931 114.554 -0.027 0.000 2.916 234 T HA 0.957 5.307 4.350 0.001 0.000 0.292 234 T C -0.787 174.029 174.700 0.194 0.000 1.055 234 T CA -0.819 61.353 62.100 0.119 0.000 1.009 234 T CB 2.106 71.049 68.868 0.125 0.000 1.118 234 T HN 0.899 nan 8.240 nan 0.000 0.497 235 A N 0.421 123.248 122.820 0.011 0.000 2.493 235 A HA 0.988 5.309 4.320 0.001 0.000 0.300 235 A C -1.372 176.135 177.584 -0.128 0.000 1.152 235 A CA -0.673 51.312 52.037 -0.087 0.000 0.643 235 A CB 0.752 19.529 19.000 -0.373 0.000 1.316 235 A HN 1.917 nan 8.150 nan 0.000 0.469 236 A N -0.621 122.143 122.820 -0.092 0.000 2.498 236 A HA 0.693 5.014 4.320 0.001 0.000 0.298 236 A C -0.567 177.023 177.584 0.010 0.000 1.075 236 A CA -0.442 51.577 52.037 -0.029 0.000 0.714 236 A CB 0.956 19.965 19.000 0.015 0.000 1.299 236 A HN 1.726 nan 8.150 nan 0.000 0.407 237 V N 1.431 121.372 119.914 0.045 0.000 2.720 237 V HA 0.362 4.483 4.120 0.001 0.000 0.307 237 V C 1.662 177.787 176.094 0.052 0.000 1.071 237 V CA 2.284 64.629 62.300 0.076 0.000 1.199 237 V CB 0.375 32.237 31.823 0.064 0.000 0.900 237 V HN 2.257 nan 8.190 nan 0.000 0.494 238 G N 3.534 112.359 108.800 0.042 0.000 2.234 238 G HA2 -0.239 3.722 3.960 0.001 0.000 0.235 238 G HA3 -0.239 3.722 3.960 0.001 0.000 0.235 238 G C 0.202 175.117 174.900 0.026 0.000 0.997 238 G CA 0.277 45.389 45.100 0.019 0.000 0.623 238 G HN 0.716 nan 8.290 nan 0.000 0.514 239 E N 1.099 121.333 120.200 0.057 0.000 2.354 239 E HA 0.505 4.855 4.350 0.001 0.000 0.269 239 E C 0.142 176.767 176.600 0.042 0.000 1.036 239 E CA -0.294 56.144 56.400 0.064 0.000 0.876 239 E CB 0.366 30.116 29.700 0.085 0.000 1.009 239 E HN 0.317 nan 8.360 nan 0.000 0.416 240 K N 2.398 122.790 120.400 -0.013 0.000 2.211 240 K HA 0.385 4.705 4.320 0.001 0.000 0.275 240 K C -1.240 175.230 176.600 -0.217 0.000 1.024 240 K CA -0.617 55.557 56.287 -0.187 0.000 0.887 240 K CB 1.674 34.111 32.500 -0.105 0.000 1.084 240 K HN 0.179 nan 8.250 nan 0.000 0.463 241 V N 4.208 123.925 119.914 -0.328 0.000 2.588 241 V HA 0.308 4.428 4.120 0.001 0.000 0.304 241 V C -1.014 174.912 176.094 -0.280 0.000 1.042 241 V CA -1.031 61.181 62.300 -0.147 0.000 0.877 241 V CB 1.784 33.714 31.823 0.179 0.000 0.996 241 V HN 0.563 nan 8.190 nan 0.000 0.425 242 L N 6.116 127.178 121.223 -0.268 0.000 2.282 242 L HA 0.638 4.979 4.340 0.001 0.000 0.288 242 L C -0.582 176.265 176.870 -0.038 0.000 1.033 242 L CA 0.244 54.967 54.840 -0.194 0.000 0.807 242 L CB 1.015 42.783 42.059 -0.485 0.000 1.209 242 L HN 0.555 nan 8.230 nan 0.000 0.423 243 I N 6.098 126.725 120.570 0.095 0.000 2.354 243 I HA 0.307 4.478 4.170 0.001 0.000 0.286 243 I C -0.625 175.628 176.117 0.225 0.000 1.007 243 I CA -0.751 60.642 61.300 0.154 0.000 1.167 243 I CB 1.554 39.629 38.000 0.126 0.000 1.320 243 I HN 0.233 nan 8.210 nan 0.000 0.458 244 V N 5.867 125.903 119.914 0.203 0.000 2.465 244 V HA 0.239 4.359 4.120 0.001 0.000 0.279 244 V C -0.391 175.914 176.094 0.353 0.000 1.045 244 V CA -0.353 62.101 62.300 0.257 0.000 0.938 244 V CB 1.103 33.025 31.823 0.164 0.000 0.986 244 V HN 0.632 nan 8.190 nan 0.000 0.467 245 H N 2.775 122.005 119.070 0.266 0.000 2.589 245 H HA 0.672 5.228 4.556 0.001 0.000 0.351 245 H C -0.240 175.200 175.328 0.187 0.000 1.074 245 H CA -0.195 55.981 56.048 0.212 0.000 1.203 245 H CB 1.590 31.499 29.762 0.245 0.000 1.558 245 H HN 0.798 nan 8.280 nan 0.000 0.522 246 S N 4.434 120.319 115.700 0.308 0.000 2.599 246 S HA 0.485 4.955 4.470 0.001 0.000 0.294 246 S C -1.162 173.545 174.600 0.177 0.000 1.094 246 S CA -0.960 57.384 58.200 0.240 0.000 0.931 246 S CB 2.479 65.805 63.200 0.211 0.000 1.093 246 S HN 0.606 nan 8.310 nan 0.000 0.488 247 Q N 0.358 120.220 119.800 0.102 0.000 2.406 247 Q HA 0.483 4.824 4.340 0.001 0.000 0.244 247 Q C 0.003 176.008 176.000 0.009 0.000 0.884 247 Q CA -0.296 55.534 55.803 0.045 0.000 0.813 247 Q CB 1.601 30.363 28.738 0.040 0.000 1.368 247 Q HN 0.980 nan 8.270 nan 0.000 0.439 248 A N 3.101 125.903 122.820 -0.029 0.000 2.167 248 A HA -0.031 4.290 4.320 0.001 0.000 0.214 248 A C 1.181 178.718 177.584 -0.079 0.000 1.151 248 A CA 1.586 53.582 52.037 -0.069 0.000 0.735 248 A CB 0.145 19.059 19.000 -0.142 0.000 0.802 248 A HN 0.619 nan 8.150 nan 0.000 0.467 249 N N -1.878 116.798 118.700 -0.040 0.000 2.166 249 N HA 0.145 4.886 4.740 0.001 0.000 0.222 249 N C 0.118 175.641 175.510 0.022 0.000 1.282 249 N CA -0.010 53.031 53.050 -0.015 0.000 0.890 249 N CB 0.544 39.032 38.487 0.001 0.000 1.114 249 N HN 0.344 nan 8.380 nan 0.000 0.494 250 R N 0.144 120.653 120.500 0.016 0.000 2.668 250 R HA 0.253 4.594 4.340 0.001 0.000 0.272 250 R C -1.501 174.787 176.300 -0.021 0.000 1.019 250 R CA -0.632 55.483 56.100 0.025 0.000 0.894 250 R CB 0.904 31.236 30.300 0.053 0.000 1.228 250 R HN 0.004 nan 8.270 nan 0.000 0.460 251 D N 1.216 121.601 120.400 -0.025 0.000 2.449 251 D HA 0.096 4.736 4.640 0.001 0.000 0.236 251 D C -0.171 176.026 176.300 -0.171 0.000 1.149 251 D CA 0.843 54.753 54.000 -0.150 0.000 0.878 251 D CB 1.344 42.156 40.800 0.019 0.000 1.198 251 D HN 0.430 nan 8.370 nan 0.000 0.446 252 T N -0.347 113.992 114.554 -0.358 0.000 2.864 252 T HA 0.590 4.941 4.350 0.001 0.000 0.299 252 T C -1.461 173.029 174.700 -0.351 0.000 1.166 252 T CA -1.013 60.934 62.100 -0.256 0.000 1.007 252 T CB 1.037 69.796 68.868 -0.182 0.000 1.219 252 T HN 0.515 nan 8.240 nan 0.000 0.506 253 R N 2.078 122.440 120.500 -0.230 0.000 2.629 253 R HA 0.407 4.747 4.340 0.001 0.000 0.275 253 R C -3.226 172.829 176.300 -0.409 0.000 1.719 253 R CA -1.800 54.189 56.100 -0.185 0.000 1.472 253 R CB 0.767 31.105 30.300 0.063 0.000 1.237 253 R HN 0.316 nan 8.270 nan 0.000 0.589 254 P HA 0.028 nan 4.420 nan 0.000 0.269 254 P C -1.094 175.418 177.300 -1.314 0.000 1.209 254 P CA 0.142 62.561 63.100 -1.136 0.000 0.776 254 P CB 0.428 31.341 31.700 -1.312 0.000 0.876 255 H N 1.249 119.692 119.070 -1.044 0.000 3.099 255 H HA 0.469 5.025 4.556 0.001 0.000 0.342 255 H C -1.719 173.437 175.328 -0.286 0.000 1.054 255 H CA -0.884 54.782 56.048 -0.638 0.000 1.328 255 H CB 0.720 30.366 29.762 -0.194 0.000 1.876 255 H HN 0.187 nan 8.280 nan 0.000 0.495 256 L N 6.921 128.007 121.223 -0.229 0.000 2.270 256 L HA 0.404 4.744 4.340 0.001 0.000 0.286 256 L C -0.899 176.038 176.870 0.112 0.000 1.059 256 L CA -0.140 54.782 54.840 0.138 0.000 0.839 256 L CB -0.086 42.005 42.059 0.054 0.000 1.221 256 L HN 0.619 nan 8.230 nan 0.000 0.431 257 I N 6.600 127.413 120.570 0.405 0.000 2.578 257 I HA 0.258 4.429 4.170 0.001 0.000 0.286 257 I C 1.380 177.652 176.117 0.259 0.000 1.126 257 I CA 0.930 62.462 61.300 0.387 0.000 1.380 257 I CB 0.013 38.213 38.000 0.334 0.000 1.408 257 I HN 0.920 nan 8.210 nan 0.000 0.532 258 G N 4.070 112.955 108.800 0.141 0.000 2.218 258 G HA2 -0.144 3.817 3.960 0.001 0.000 0.216 258 G HA3 -0.144 3.817 3.960 0.001 0.000 0.216 258 G C 0.264 175.255 174.900 0.151 0.000 0.994 258 G CA -0.268 44.857 45.100 0.041 0.000 0.637 258 G HN 0.945 nan 8.290 nan 0.000 0.505 259 G N -1.278 107.520 108.800 -0.004 0.000 3.247 259 G HA2 0.775 4.735 3.960 0.001 0.000 0.226 259 G HA3 0.775 4.735 3.960 0.001 0.000 0.226 259 G C -0.837 173.462 174.900 -1.001 0.000 1.220 259 G CA -0.025 44.849 45.100 -0.377 0.000 0.875 259 G HN 0.666 nan 8.290 nan 0.000 0.606 260 H N -2.551 115.940 119.070 -0.966 0.000 2.918 260 H HA 0.556 5.113 4.556 0.001 0.000 0.303 260 H C -0.186 174.811 175.328 -0.552 0.000 1.380 260 H CA -0.198 55.548 56.048 -0.503 0.000 1.134 260 H CB 1.574 31.198 29.762 -0.230 0.000 1.842 260 H HN 0.804 nan 8.280 nan 0.000 0.533 261 G N 0.198 108.901 108.800 -0.162 0.000 2.655 261 G HA2 0.168 4.128 3.960 0.001 0.000 0.334 261 G HA3 0.168 4.128 3.960 0.001 0.000 0.334 261 G C -0.262 174.488 174.900 -0.251 0.000 1.099 261 G CA -0.392 44.425 45.100 -0.472 0.000 1.075 261 G HN 0.560 nan 8.290 nan 0.000 0.463 262 D N 1.115 121.485 120.400 -0.051 0.000 2.123 262 D HA -0.070 4.571 4.640 0.001 0.000 0.196 262 D C -0.133 175.802 176.300 -0.608 0.000 0.992 262 D CA 1.609 55.475 54.000 -0.223 0.000 0.833 262 D CB 0.109 40.883 40.800 -0.044 0.000 0.954 262 D HN 0.510 nan 8.370 nan 0.000 0.455 263 Y N -0.950 119.231 120.300 -0.197 0.000 2.386 263 Y HA 0.451 5.002 4.550 0.001 0.000 0.334 263 Y C -0.536 175.021 175.900 -0.573 0.000 1.002 263 Y CA -0.903 56.925 58.100 -0.453 0.000 1.068 263 Y CB 2.299 40.396 38.460 -0.605 0.000 1.203 263 Y HN -0.420 nan 8.280 nan 0.000 0.443 264 V N 2.742 122.349 119.914 -0.512 0.000 2.482 264 V HA 0.228 4.348 4.120 0.001 0.000 0.295 264 V C -0.997 174.893 176.094 -0.339 0.000 1.026 264 V CA -1.113 60.907 62.300 -0.466 0.000 0.856 264 V CB 1.567 33.014 31.823 -0.627 0.000 1.001 264 V HN 0.773 nan 8.190 nan 0.000 0.424 265 W N 4.045 125.353 121.300 0.012 0.000 2.247 265 W HA 0.347 5.007 4.660 0.001 0.000 0.394 265 W C 1.111 177.638 176.519 0.014 0.000 0.939 265 W CA -0.256 57.122 57.345 0.056 0.000 1.548 265 W CB 0.781 30.330 29.460 0.150 0.000 1.610 265 W HN 0.834 nan 8.180 nan 0.000 0.336 266 A N 1.905 124.811 122.820 0.143 0.000 1.933 266 A HA -0.212 4.108 4.320 0.001 0.000 0.218 266 A C 2.099 179.773 177.584 0.151 0.000 1.175 266 A CA 2.368 54.505 52.037 0.166 0.000 0.628 266 A CB -0.621 18.485 19.000 0.176 0.000 0.814 266 A HN 0.478 nan 8.150 nan 0.000 0.444 267 T N -4.469 110.156 114.554 0.119 0.000 3.113 267 T HA 0.364 4.715 4.350 0.001 0.000 0.256 267 T C 1.471 176.150 174.700 -0.036 0.000 1.131 267 T CA 1.124 63.257 62.100 0.055 0.000 1.074 267 T CB -0.096 68.799 68.868 0.046 0.000 0.944 267 T HN 1.716 nan 8.240 nan 0.000 0.516 268 G N 1.431 110.224 108.800 -0.011 0.000 2.184 268 G HA2 -0.219 3.742 3.960 0.001 0.000 0.264 268 G HA3 -0.219 3.742 3.960 0.001 0.000 0.264 268 G C -0.067 174.496 174.900 -0.562 0.000 0.975 268 G CA 0.096 45.070 45.100 -0.210 0.000 0.642 268 G HN 0.605 nan 8.290 nan 0.000 0.536 269 K N 0.133 120.322 120.400 -0.352 0.000 2.265 269 K HA 0.542 4.862 4.320 0.001 0.000 0.267 269 K C 0.755 177.248 176.600 -0.179 0.000 0.994 269 K CA -1.091 54.949 56.287 -0.412 0.000 0.860 269 K CB 0.717 33.098 32.500 -0.199 0.000 1.099 269 K HN 0.162 nan 8.250 nan 0.000 0.448 270 F N 0.659 120.524 119.950 -0.141 0.000 2.451 270 F HA -0.108 4.419 4.527 0.001 0.000 0.299 270 F C 1.414 177.252 175.800 0.064 0.000 1.101 270 F CA 0.268 58.168 58.000 -0.167 0.000 1.436 270 F CB 0.126 38.942 39.000 -0.306 0.000 1.074 270 F HN 0.423 nan 8.300 nan 0.000 0.553 271 N N -0.421 118.403 118.700 0.206 0.000 2.412 271 N HA -0.005 4.735 4.740 0.001 0.000 0.184 271 N C 0.053 175.664 175.510 0.168 0.000 1.101 271 N CA 0.519 53.670 53.050 0.169 0.000 0.881 271 N CB -0.036 38.519 38.487 0.114 0.000 0.969 271 N HN -0.019 nan 8.380 nan 0.000 0.459 272 T N 3.143 117.818 114.554 0.202 0.000 2.733 272 T HA 0.305 4.656 4.350 0.001 0.000 0.294 272 T C -2.504 172.348 174.700 0.254 0.000 0.956 272 T CA -1.345 60.862 62.100 0.178 0.000 0.987 272 T CB 1.764 70.717 68.868 0.142 0.000 0.920 272 T HN -0.036 nan 8.240 nan 0.000 0.470 273 P HA 0.088 nan 4.420 nan 0.000 0.263 273 P C -2.293 175.017 177.300 0.016 0.000 1.175 273 P CA -0.961 62.215 63.100 0.126 0.000 0.761 273 P CB -0.258 31.481 31.700 0.065 0.000 0.794 274 P HA 0.124 nan 4.420 nan 0.000 0.274 274 P C -0.604 176.537 177.300 -0.265 0.000 1.231 274 P CA -0.014 62.782 63.100 -0.507 0.000 0.790 274 P CB 0.806 31.781 31.700 -1.208 0.000 0.951 275 D N 0.082 120.340 120.400 -0.236 0.000 2.354 275 D HA 0.302 4.943 4.640 0.001 0.000 0.247 275 D C 0.170 176.332 176.300 -0.229 0.000 1.138 275 D CA -0.011 53.892 54.000 -0.162 0.000 0.958 275 D CB 1.126 41.865 40.800 -0.102 0.000 1.144 275 D HN 0.207 nan 8.370 nan 0.000 0.458 276 V N -2.590 117.201 119.914 -0.205 0.000 3.001 276 V HA 0.450 4.570 4.120 0.001 0.000 0.314 276 V C -0.502 175.449 176.094 -0.238 0.000 1.099 276 V CA -0.967 61.153 62.300 -0.301 0.000 0.989 276 V CB 2.032 33.653 31.823 -0.337 0.000 1.040 276 V HN 0.504 nan 8.190 nan 0.000 0.434 277 D N 0.156 120.386 120.400 -0.283 0.000 2.772 277 D HA -0.139 4.501 4.640 0.001 0.000 0.233 277 D C 0.197 176.440 176.300 -0.096 0.000 1.143 277 D CA 1.050 54.923 54.000 -0.212 0.000 0.700 277 D CB -0.705 39.975 40.800 -0.200 0.000 1.076 277 D HN 0.798 nan 8.370 nan 0.000 0.430 278 Q N 0.140 119.897 119.800 -0.071 0.000 2.332 278 Q HA 0.098 4.438 4.340 0.001 0.000 0.263 278 Q C 1.762 177.895 176.000 0.221 0.000 0.979 278 Q CA 0.341 56.186 55.803 0.070 0.000 0.885 278 Q CB 0.910 29.672 28.738 0.041 0.000 1.218 278 Q HN 0.620 nan 8.270 nan 0.000 0.405 279 E N 0.927 121.267 120.200 0.234 0.000 2.099 279 E HA 0.046 4.397 4.350 0.001 0.000 0.191 279 E C -0.324 176.384 176.600 0.178 0.000 0.962 279 E CA 0.510 57.027 56.400 0.196 0.000 0.826 279 E CB 0.436 30.258 29.700 0.203 0.000 0.788 279 E HN 0.364 nan 8.360 nan 0.000 0.461 280 T N 1.126 115.837 114.554 0.262 0.000 2.991 280 T HA 0.384 4.734 4.350 0.001 0.000 0.303 280 T C -1.457 173.406 174.700 0.272 0.000 1.015 280 T CA -0.873 61.307 62.100 0.133 0.000 1.007 280 T CB 0.814 69.712 68.868 0.051 0.000 1.034 280 T HN 0.360 nan 8.240 nan 0.000 0.446 281 W N 2.169 123.499 121.300 0.050 0.000 2.594 281 W HA 0.874 5.534 4.660 0.001 0.000 0.365 281 W C -1.154 175.445 176.519 0.134 0.000 1.196 281 W CA -1.415 55.976 57.345 0.076 0.000 1.258 281 W CB 0.629 30.119 29.460 0.050 0.000 1.405 281 W HN 0.505 nan 8.180 nan 0.000 0.640 282 F N 1.980 122.048 119.950 0.197 0.000 2.518 282 F HA 0.622 5.149 4.527 0.001 0.000 0.323 282 F C -1.097 174.760 175.800 0.095 0.000 1.129 282 F CA -1.697 56.343 58.000 0.067 0.000 0.920 282 F CB 1.003 40.034 39.000 0.052 0.000 1.160 282 F HN 0.243 nan 8.300 nan 0.000 0.440 283 I N 8.347 128.538 120.570 -0.633 0.000 2.410 283 I HA 0.344 4.514 4.170 0.001 0.000 0.286 283 I C -2.372 173.339 176.117 -0.677 0.000 1.009 283 I CA -2.085 58.972 61.300 -0.405 0.000 1.111 283 I CB 2.039 39.929 38.000 -0.184 0.000 1.262 283 I HN 0.365 nan 8.210 nan 0.000 0.443 284 P HA 0.105 nan 4.420 nan 0.000 0.274 284 P C 0.186 177.425 177.300 -0.101 0.000 1.231 284 P CA -0.082 62.883 63.100 -0.226 0.000 0.790 284 P CB 0.840 32.575 31.700 0.060 0.000 0.951 285 G N 0.511 109.282 108.800 -0.049 0.000 2.265 285 G HA2 0.282 4.242 3.960 0.001 0.000 0.240 285 G HA3 0.282 4.242 3.960 0.001 0.000 0.240 285 G C 1.014 175.941 174.900 0.046 0.000 1.270 285 G CA 0.372 45.471 45.100 -0.001 0.000 0.901 285 G HN 0.905 nan 8.290 nan 0.000 0.507 286 G N -0.256 108.586 108.800 0.070 0.000 2.131 286 G HA2 0.293 4.254 3.960 0.001 0.000 0.223 286 G HA3 0.293 4.254 3.960 0.001 0.000 0.223 286 G C 0.295 175.343 174.900 0.246 0.000 0.990 286 G CA 0.675 45.887 45.100 0.187 0.000 0.671 286 G HN 2.129 nan 8.290 nan 0.000 0.521 287 A N -1.294 121.605 122.820 0.131 0.000 2.593 287 A HA 1.114 5.434 4.320 0.001 0.000 0.290 287 A C -0.145 177.483 177.584 0.073 0.000 1.126 287 A CA 0.204 52.312 52.037 0.118 0.000 0.695 287 A CB 1.196 20.236 19.000 0.068 0.000 1.290 287 A HN 2.094 nan 8.150 nan 0.000 0.414 288 A N -0.553 122.293 122.820 0.043 0.000 2.380 288 A HA 0.943 5.264 4.320 0.001 0.000 0.315 288 A C 0.110 177.715 177.584 0.034 0.000 1.101 288 A CA -0.093 51.977 52.037 0.055 0.000 0.771 288 A CB 1.567 20.578 19.000 0.019 0.000 1.287 288 A HN 2.232 nan 8.150 nan 0.000 0.436 289 G N -1.113 107.766 108.800 0.132 0.000 2.680 289 G HA2 0.828 4.788 3.960 0.001 0.000 0.290 289 G HA3 0.828 4.788 3.960 0.001 0.000 0.290 289 G C -0.939 174.111 174.900 0.251 0.000 1.355 289 G CA -0.060 45.144 45.100 0.173 0.000 0.903 289 G HN 1.817 nan 8.290 nan 0.000 0.474 290 A N -0.971 122.032 122.820 0.305 0.000 2.455 290 A HA 0.929 5.250 4.320 0.001 0.000 0.300 290 A C -0.439 177.367 177.584 0.370 0.000 1.040 290 A CA 0.019 52.278 52.037 0.370 0.000 0.697 290 A CB 1.590 20.828 19.000 0.397 0.000 1.265 290 A HN 2.164 nan 8.150 nan 0.000 0.407 291 A N 1.123 124.088 122.820 0.242 0.000 2.365 291 A HA 0.809 5.130 4.320 0.001 0.000 0.318 291 A C -1.359 176.354 177.584 0.214 0.000 1.091 291 A CA -0.412 51.619 52.037 -0.010 0.000 0.763 291 A CB 0.896 19.642 19.000 -0.425 0.000 1.248 291 A HN 1.474 nan 8.150 nan 0.000 0.442 292 F N 2.271 122.270 119.950 0.081 0.000 2.444 292 F HA 0.680 5.207 4.527 0.001 0.000 0.342 292 F C -1.254 174.636 175.800 0.151 0.000 1.121 292 F CA -0.585 57.526 58.000 0.186 0.000 0.997 292 F CB 1.354 40.537 39.000 0.305 0.000 1.130 292 F HN 0.598 nan 8.300 nan 0.000 0.454 293 Y N 3.483 123.665 120.300 -0.198 0.000 2.504 293 Y HA 0.490 5.040 4.550 0.001 0.000 0.344 293 Y C -1.056 174.645 175.900 -0.332 0.000 1.023 293 Y CA -1.104 56.856 58.100 -0.233 0.000 1.020 293 Y CB 2.082 40.270 38.460 -0.453 0.000 1.282 293 Y HN 0.512 nan 8.280 nan 0.000 0.454 294 T N 7.022 121.118 114.554 -0.764 0.000 2.770 294 T HA 0.376 4.727 4.350 0.001 0.000 0.297 294 T C -0.659 173.421 174.700 -1.034 0.000 0.997 294 T CA -0.259 61.479 62.100 -0.603 0.000 0.949 294 T CB -0.404 68.320 68.868 -0.240 0.000 0.941 294 T HN 0.366 nan 8.240 nan 0.000 0.457 295 F N 2.340 121.924 119.950 -0.611 0.000 2.572 295 F HA 0.110 4.637 4.527 0.001 0.000 0.370 295 F C 1.779 177.428 175.800 -0.252 0.000 1.103 295 F CA 0.304 58.040 58.000 -0.440 0.000 1.286 295 F CB 0.725 39.586 39.000 -0.232 0.000 1.105 295 F HN 0.599 nan 8.300 nan 0.000 0.583 296 Q N 0.820 120.635 119.800 0.025 0.000 2.211 296 Q HA 0.171 4.512 4.340 0.001 0.000 0.242 296 Q C -0.406 175.605 176.000 0.018 0.000 0.825 296 Q CA 0.038 55.843 55.803 0.003 0.000 0.951 296 Q CB 1.014 29.727 28.738 -0.041 0.000 1.130 296 Q HN 0.554 nan 8.270 nan 0.000 0.496 297 Q N 0.811 120.708 119.800 0.161 0.000 2.359 297 Q HA 0.431 4.772 4.340 0.001 0.000 0.274 297 Q C -2.619 173.571 176.000 0.316 0.000 1.074 297 Q CA -1.853 53.993 55.803 0.072 0.000 0.810 297 Q CB 2.655 31.338 28.738 -0.092 0.000 1.342 297 Q HN -0.017 nan 8.270 nan 0.000 0.427 298 P HA 0.586 nan 4.420 nan 0.000 0.279 298 P C -0.062 177.466 177.300 0.380 0.000 1.276 298 P CA 0.162 63.452 63.100 0.317 0.000 0.801 298 P CB 1.211 33.065 31.700 0.257 0.000 1.127 299 G N -0.801 108.178 108.800 0.299 0.000 2.384 299 G HA2 -0.040 3.921 3.960 0.001 0.000 0.668 299 G HA3 -0.040 3.921 3.960 0.001 0.000 0.668 299 G C -1.536 173.508 174.900 0.240 0.000 1.280 299 G CA -0.497 44.733 45.100 0.216 0.000 0.992 299 G HN 0.694 nan 8.290 nan 0.000 0.512 300 I N 0.257 120.901 120.570 0.123 0.000 2.353 300 I HA 0.718 4.888 4.170 0.001 0.000 0.293 300 I C -0.673 175.527 176.117 0.139 0.000 0.992 300 I CA -1.039 60.355 61.300 0.156 0.000 1.268 300 I CB 0.560 38.565 38.000 0.008 0.000 1.387 300 I HN 0.498 nan 8.210 nan 0.000 0.478 301 Y N 5.640 126.059 120.300 0.197 0.000 2.468 301 Y HA 0.709 5.259 4.550 0.001 0.000 0.342 301 Y C 0.237 176.331 175.900 0.323 0.000 1.021 301 Y CA -0.865 57.398 58.100 0.272 0.000 1.079 301 Y CB 1.948 40.628 38.460 0.367 0.000 1.226 301 Y HN 0.576 nan 8.280 nan 0.000 0.460 302 A N 2.258 125.365 122.820 0.477 0.000 2.330 302 A HA 0.593 4.913 4.320 0.001 0.000 0.327 302 A C -2.079 175.833 177.584 0.547 0.000 1.155 302 A CA -0.601 51.748 52.037 0.519 0.000 0.803 302 A CB 0.372 19.637 19.000 0.441 0.000 1.208 302 A HN 0.689 nan 8.150 nan 0.000 0.477 303 Y N 3.114 123.656 120.300 0.403 0.000 2.328 303 Y HA 0.543 5.094 4.550 0.001 0.000 0.337 303 Y C -0.288 175.782 175.900 0.283 0.000 0.966 303 Y CA -0.594 57.700 58.100 0.322 0.000 1.136 303 Y CB 1.498 40.182 38.460 0.373 0.000 1.170 303 Y HN 0.874 nan 8.280 nan 0.000 0.470 304 V N 3.005 122.828 119.914 -0.152 0.000 3.160 304 V HA 0.575 4.695 4.120 0.001 0.000 0.310 304 V C -1.087 174.905 176.094 -0.169 0.000 1.181 304 V CA -1.223 61.029 62.300 -0.080 0.000 1.047 304 V CB 1.978 33.664 31.823 -0.229 0.000 1.068 304 V HN 0.814 nan 8.190 nan 0.000 0.441 305 N N 1.030 119.693 118.700 -0.061 0.000 2.422 305 N HA 0.160 4.901 4.740 0.001 0.000 0.264 305 N C 0.334 175.761 175.510 -0.139 0.000 1.063 305 N CA -0.002 52.988 53.050 -0.100 0.000 0.959 305 N CB 0.479 38.921 38.487 -0.075 0.000 1.087 305 N HN 0.959 nan 8.380 nan 0.000 0.483 306 H N 3.075 122.037 119.070 -0.180 0.000 2.612 306 H HA 0.012 4.569 4.556 0.001 0.000 0.285 306 H C -0.299 174.974 175.328 -0.092 0.000 1.066 306 H CA 0.143 56.103 56.048 -0.147 0.000 1.180 306 H CB -0.119 29.536 29.762 -0.178 0.000 1.312 306 H HN 0.540 nan 8.280 nan 0.000 0.606 307 N N 1.380 120.082 118.700 0.004 0.000 2.415 307 N HA -0.017 4.723 4.740 0.001 0.000 0.246 307 N C 1.050 176.518 175.510 -0.071 0.000 1.078 307 N CA -0.217 52.839 53.050 0.010 0.000 0.942 307 N CB 0.477 38.961 38.487 -0.005 0.000 1.140 307 N HN 0.316 nan 8.380 nan 0.000 0.501 308 L N 3.696 124.880 121.223 -0.065 0.000 2.353 308 L HA -0.112 4.228 4.340 0.001 0.000 0.220 308 L C 1.873 178.760 176.870 0.028 0.000 1.133 308 L CA 0.775 55.592 54.840 -0.038 0.000 0.798 308 L CB -0.134 41.931 42.059 0.009 0.000 0.922 308 L HN 0.599 nan 8.230 nan 0.000 0.445 309 I N -0.529 120.035 120.570 -0.009 0.000 2.333 309 I HA -0.194 3.976 4.170 0.001 0.000 0.246 309 I C 2.360 178.436 176.117 -0.068 0.000 1.106 309 I CA 1.057 62.349 61.300 -0.012 0.000 1.411 309 I CB -0.200 37.791 38.000 -0.015 0.000 1.082 309 I HN 0.230 nan 8.210 nan 0.000 0.420 310 E N 1.184 121.321 120.200 -0.103 0.000 2.110 310 E HA -0.201 4.149 4.350 0.001 0.000 0.193 310 E C 2.328 178.770 176.600 -0.263 0.000 0.988 310 E CA 1.325 57.628 56.400 -0.161 0.000 0.804 310 E CB -0.151 29.463 29.700 -0.143 0.000 0.745 310 E HN 0.509 nan 8.360 nan 0.000 0.458 311 A N 0.496 123.115 122.820 -0.334 0.000 1.872 311 A HA -0.087 4.234 4.320 0.001 0.000 0.214 311 A C 1.676 178.845 177.584 -0.692 0.000 1.187 311 A CA 1.065 52.733 52.037 -0.615 0.000 0.614 311 A CB -0.426 18.066 19.000 -0.848 0.000 0.826 311 A HN 0.202 nan 8.150 nan 0.000 0.442 312 F N -1.282 118.593 119.950 -0.125 0.000 2.721 312 F HA 0.215 4.743 4.527 0.001 0.000 0.301 312 F C 2.183 177.933 175.800 -0.084 0.000 1.096 312 F CA 0.191 58.135 58.000 -0.094 0.000 1.308 312 F CB 0.602 39.554 39.000 -0.080 0.000 1.086 312 F HN 0.120 nan 8.300 nan 0.000 0.587 313 E N -0.487 119.728 120.200 0.026 0.000 2.306 313 E HA 0.147 4.498 4.350 0.001 0.000 0.201 313 E C 1.722 178.275 176.600 -0.078 0.000 0.874 313 E CA 0.458 56.851 56.400 -0.011 0.000 0.972 313 E CB 0.123 29.814 29.700 -0.016 0.000 0.957 313 E HN 0.213 nan 8.360 nan 0.000 0.492 314 L N -0.447 120.702 121.223 -0.125 0.000 2.529 314 L HA 0.255 4.595 4.340 0.001 0.000 0.223 314 L C 1.429 178.190 176.870 -0.182 0.000 1.113 314 L CA 1.240 55.978 54.840 -0.170 0.000 0.861 314 L CB 0.196 42.153 42.059 -0.170 0.000 1.012 314 L HN 0.325 nan 8.230 nan 0.000 0.461 315 G N -1.428 107.240 108.800 -0.221 0.000 2.205 315 G HA2 -0.155 3.805 3.960 0.001 0.000 0.180 315 G HA3 -0.155 3.805 3.960 0.001 0.000 0.180 315 G C 0.639 175.253 174.900 -0.477 0.000 1.004 315 G CA -0.077 44.866 45.100 -0.261 0.000 0.670 315 G HN 0.471 nan 8.290 nan 0.000 0.496 316 A N 0.267 122.718 122.820 -0.615 0.000 3.091 316 A HA 0.839 5.159 4.320 0.001 0.000 0.264 316 A C 0.695 177.735 177.584 -0.907 0.000 1.673 316 A CA 1.194 52.584 52.037 -1.079 0.000 1.362 316 A CB -0.688 17.839 19.000 -0.789 0.000 1.137 316 A HN 2.045 nan 8.150 nan 0.000 0.617 317 A N 0.472 122.913 122.820 -0.631 0.000 2.459 317 A HA 0.816 5.136 4.320 0.001 0.000 0.296 317 A C -0.231 177.402 177.584 0.082 0.000 1.039 317 A CA 0.194 52.129 52.037 -0.169 0.000 0.698 317 A CB 1.067 19.858 19.000 -0.348 0.000 1.261 317 A HN 1.715 nan 8.150 nan 0.000 0.405 318 A N 1.711 124.726 122.820 0.324 0.000 2.435 318 A HA 0.924 5.245 4.320 0.001 0.000 0.296 318 A C -0.675 177.049 177.584 0.233 0.000 1.147 318 A CA -0.551 51.581 52.037 0.158 0.000 0.775 318 A CB 0.997 20.100 19.000 0.171 0.000 1.340 318 A HN 0.974 nan 8.150 nan 0.000 0.427 319 H N -1.364 117.737 119.070 0.052 0.000 2.747 319 H HA 0.629 5.185 4.556 0.001 0.000 0.371 319 H C -1.805 173.493 175.328 -0.051 0.000 1.161 319 H CA -0.455 55.663 56.048 0.116 0.000 1.167 319 H CB 2.078 31.897 29.762 0.095 0.000 1.732 319 H HN 0.509 nan 8.280 nan 0.000 0.544 320 F N 1.077 121.160 119.950 0.223 0.000 2.540 320 F HA 0.369 4.896 4.527 0.001 0.000 0.317 320 F C -0.354 175.504 175.800 0.097 0.000 1.104 320 F CA -0.785 57.248 58.000 0.054 0.000 0.913 320 F CB 1.864 40.862 39.000 -0.003 0.000 1.170 320 F HN 0.198 nan 8.300 nan 0.000 0.450 321 K N 3.309 123.819 120.400 0.183 0.000 2.339 321 K HA 0.658 4.978 4.320 0.001 0.000 0.264 321 K C -1.410 175.236 176.600 0.077 0.000 0.986 321 K CA -0.681 55.693 56.287 0.144 0.000 0.866 321 K CB 2.228 34.785 32.500 0.095 0.000 1.103 321 K HN 0.298 nan 8.250 nan 0.000 0.441 322 V N 2.499 122.467 119.914 0.091 0.000 2.495 322 V HA 0.322 4.443 4.120 0.001 0.000 0.298 322 V C 0.289 176.426 176.094 0.071 0.000 1.031 322 V CA -0.804 61.486 62.300 -0.017 0.000 0.871 322 V CB 1.731 33.483 31.823 -0.118 0.000 0.988 322 V HN 0.914 nan 8.190 nan 0.000 0.432 323 T N 0.987 115.565 114.554 0.040 0.000 2.944 323 T HA 0.938 5.288 4.350 0.001 0.000 0.284 323 T C 0.187 174.932 174.700 0.076 0.000 1.010 323 T CA 0.051 62.192 62.100 0.067 0.000 1.025 323 T CB 1.797 70.696 68.868 0.052 0.000 1.079 323 T HN 1.802 nan 8.240 nan 0.000 0.516 324 G N 0.447 109.300 108.800 0.089 0.000 2.347 324 G HA2 0.186 4.147 3.960 0.001 0.000 0.341 324 G HA3 0.186 4.147 3.960 0.001 0.000 0.341 324 G C -1.555 173.415 174.900 0.117 0.000 1.287 324 G CA -1.060 44.093 45.100 0.088 0.000 0.984 324 G HN 0.883 nan 8.290 nan 0.000 0.526 325 E N -0.165 120.097 120.200 0.104 0.000 2.266 325 E HA 0.272 4.622 4.350 0.001 0.000 0.277 325 E C -0.172 176.524 176.600 0.161 0.000 1.018 325 E CA -0.686 55.794 56.400 0.132 0.000 0.840 325 E CB 1.719 31.475 29.700 0.094 0.000 1.082 325 E HN 0.505 nan 8.360 nan 0.000 0.395 326 W N 3.583 124.915 121.300 0.054 0.000 2.190 326 W HA 0.076 4.736 4.660 0.001 0.000 0.330 326 W C -0.409 176.143 176.519 0.054 0.000 1.299 326 W CA -0.127 57.253 57.345 0.058 0.000 1.215 326 W CB 0.858 30.345 29.460 0.046 0.000 1.147 326 W HN 0.434 nan 8.180 nan 0.000 0.563 327 N N 4.348 122.616 118.700 -0.721 0.000 2.546 327 N HA 0.029 4.769 4.740 0.001 0.000 0.238 327 N C 0.258 175.530 175.510 -0.397 0.000 0.984 327 N CA -0.037 52.768 53.050 -0.408 0.000 0.935 327 N CB 0.532 38.817 38.487 -0.337 0.000 1.122 327 N HN 0.380 nan 8.380 nan 0.000 0.510 328 D N 1.426 121.837 120.400 0.017 0.000 2.348 328 D HA -0.129 4.511 4.640 0.001 0.000 0.216 328 D C 0.711 177.069 176.300 0.096 0.000 0.970 328 D CA 0.583 54.705 54.000 0.202 0.000 0.889 328 D CB 0.515 41.469 40.800 0.256 0.000 0.912 328 D HN 0.616 nan 8.370 nan 0.000 0.524 329 D N 0.734 121.145 120.400 0.019 0.000 2.103 329 D HA -0.066 4.575 4.640 0.001 0.000 0.199 329 D C 2.297 178.598 176.300 0.002 0.000 0.978 329 D CA 0.561 54.569 54.000 0.014 0.000 0.829 329 D CB -0.061 40.736 40.800 -0.004 0.000 0.981 329 D HN 0.142 nan 8.370 nan 0.000 0.464 330 L N -0.990 120.203 121.223 -0.050 0.000 2.093 330 L HA 0.050 4.391 4.340 0.001 0.000 0.208 330 L C 1.268 178.141 176.870 0.006 0.000 1.085 330 L CA 0.555 55.366 54.840 -0.047 0.000 0.755 330 L CB -0.074 41.915 42.059 -0.116 0.000 0.904 330 L HN 0.173 nan 8.230 nan 0.000 0.435 331 M N -1.407 118.216 119.600 0.037 0.000 2.373 331 M HA 0.313 4.793 4.480 0.001 0.000 0.290 331 M C -1.482 175.067 176.300 0.414 0.000 1.143 331 M CA -0.138 55.286 55.300 0.206 0.000 0.949 331 M CB 2.390 35.152 32.600 0.269 0.000 1.756 331 M HN -0.241 nan 8.290 nan 0.000 0.494 332 T N 1.386 116.120 114.554 0.300 0.000 2.932 332 T HA 0.390 4.741 4.350 0.001 0.000 0.318 332 T C -1.617 173.161 174.700 0.131 0.000 1.265 332 T CA -0.385 61.873 62.100 0.262 0.000 1.036 332 T CB 1.867 70.859 68.868 0.207 0.000 1.209 332 T HN 0.670 nan 8.240 nan 0.000 0.484 333 S N 3.216 118.951 115.700 0.058 0.000 2.411 333 S HA 0.319 4.789 4.470 0.001 0.000 0.304 333 S C 1.423 176.033 174.600 0.017 0.000 1.098 333 S CA -0.645 57.565 58.200 0.016 0.000 1.068 333 S CB -0.042 63.136 63.200 -0.037 0.000 1.032 333 S HN 0.541 nan 8.310 nan 0.000 0.511 334 V N 5.047 124.978 119.914 0.028 0.000 2.358 334 V HA 0.055 4.176 4.120 0.001 0.000 0.246 334 V C 0.699 176.799 176.094 0.010 0.000 1.047 334 V CA 1.189 63.503 62.300 0.024 0.000 1.035 334 V CB -0.405 31.435 31.823 0.027 0.000 0.658 334 V HN 0.739 nan 8.190 nan 0.000 0.452 335 L N 0.100 121.326 121.223 0.005 0.000 2.446 335 L HA 0.759 5.100 4.340 0.001 0.000 0.268 335 L C -0.068 176.797 176.870 -0.009 0.000 0.975 335 L CA -0.446 54.393 54.840 -0.002 0.000 0.848 335 L CB 1.019 43.079 42.059 0.001 0.000 1.225 335 L HN 0.042 nan 8.230 nan 0.000 0.410 336 A N 5.641 128.450 122.820 -0.018 0.000 2.425 336 A HA 0.613 4.933 4.320 0.001 0.000 0.242 336 A C -2.231 175.340 177.584 -0.022 0.000 1.077 336 A CA -0.990 51.031 52.037 -0.027 0.000 0.781 336 A CB -0.692 18.285 19.000 -0.037 0.000 1.020 336 A HN 0.671 nan 8.150 nan 0.000 0.494 337 P HA 0.067 nan 4.420 nan 0.000 0.257 337 P C -0.421 176.868 177.300 -0.019 0.000 1.162 337 P CA 1.071 64.158 63.100 -0.021 0.000 0.762 337 P CB 0.215 31.899 31.700 -0.026 0.000 0.753 338 S N 1.380 117.071 115.700 -0.015 0.000 2.565 338 S HA 0.688 5.158 4.470 0.001 0.000 0.269 338 S C 0.149 174.743 174.600 -0.011 0.000 1.153 338 S CA -0.740 57.452 58.200 -0.013 0.000 0.835 338 S CB 1.069 64.262 63.200 -0.012 0.000 1.122 338 S HN 0.488 nan 8.310 nan 0.000 0.462 339 G N 0.000 108.794 108.800 -0.010 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 45.095 45.100 -0.009 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925