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 1l9t_1_C DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLVGGHGDY 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 0.039 0.000 1.274 4 A CA 0.000 52.078 52.037 0.069 0.000 0.836 4 A CB 0.000 19.072 19.000 0.120 0.000 0.831 5 T N -0.260 114.301 114.554 0.012 0.000 2.874 5 T HA 0.613 4.964 4.350 0.001 0.000 0.281 5 T C 1.506 176.188 174.700 -0.029 0.000 0.994 5 T CA 0.272 62.370 62.100 -0.004 0.000 1.015 5 T CB 1.380 70.244 68.868 -0.007 0.000 1.028 5 T HN 2.017 nan 8.240 nan 0.000 0.523 6 A N 1.064 123.865 122.820 -0.033 0.000 1.940 6 A HA 0.111 4.432 4.320 0.001 0.000 0.219 6 A C 2.609 180.153 177.584 -0.066 0.000 1.176 6 A CA 1.944 53.947 52.037 -0.055 0.000 0.631 6 A CB -1.547 17.429 19.000 -0.039 0.000 0.814 6 A HN 1.228 nan 8.150 nan 0.000 0.446 7 A N -0.283 122.509 122.820 -0.047 0.000 1.898 7 A HA -0.154 4.167 4.320 0.001 0.000 0.216 7 A C 1.915 179.468 177.584 -0.053 0.000 1.181 7 A CA 1.590 53.600 52.037 -0.045 0.000 0.620 7 A CB -0.512 18.470 19.000 -0.030 0.000 0.819 7 A HN 0.636 nan 8.150 nan 0.000 0.442 8 E N -0.288 119.883 120.200 -0.047 0.000 2.110 8 E HA -0.146 4.204 4.350 0.001 0.000 0.193 8 E C 1.863 178.414 176.600 -0.081 0.000 0.988 8 E CA 1.215 57.589 56.400 -0.044 0.000 0.804 8 E CB -0.286 29.403 29.700 -0.018 0.000 0.745 8 E HN 0.703 nan 8.360 nan 0.000 0.458 9 I N 1.083 121.572 120.570 -0.136 0.000 2.252 9 I HA -0.238 3.932 4.170 0.001 0.000 0.245 9 I C 2.539 178.529 176.117 -0.212 0.000 1.102 9 I CA 0.840 61.977 61.300 -0.271 0.000 1.385 9 I CB -0.312 37.442 38.000 -0.410 0.000 1.064 9 I HN 0.073 nan 8.210 nan 0.000 0.414 10 A N 0.709 123.441 122.820 -0.147 0.000 2.024 10 A HA -0.136 4.184 4.320 0.001 0.000 0.220 10 A C 2.399 179.931 177.584 -0.087 0.000 1.164 10 A CA 1.841 53.812 52.037 -0.110 0.000 0.643 10 A CB -0.616 18.335 19.000 -0.080 0.000 0.806 10 A HN 0.457 nan 8.150 nan 0.000 0.451 11 A N -0.830 121.944 122.820 -0.077 0.000 2.169 11 A HA 0.400 4.721 4.320 0.001 0.000 0.212 11 A C 0.952 178.504 177.584 -0.053 0.000 1.153 11 A CA -0.173 51.831 52.037 -0.056 0.000 0.756 11 A CB -0.318 18.657 19.000 -0.042 0.000 0.813 11 A HN 0.437 nan 8.150 nan 0.000 0.471 12 L N 1.581 122.763 121.223 -0.069 0.000 2.461 12 L HA 0.186 4.526 4.340 0.001 0.000 0.272 12 L C -1.837 175.003 176.870 -0.049 0.000 1.197 12 L CA -1.620 53.190 54.840 -0.050 0.000 0.836 12 L CB 0.123 42.149 42.059 -0.054 0.000 1.105 12 L HN 0.173 nan 8.230 nan 0.000 0.477 13 P HA 0.214 nan 4.420 nan 0.000 0.274 13 P C -1.134 176.139 177.300 -0.045 0.000 1.231 13 P CA -0.323 62.754 63.100 -0.038 0.000 0.790 13 P CB 0.782 32.464 31.700 -0.030 0.000 0.951 14 R N 0.854 121.321 120.500 -0.055 0.000 2.732 14 R HA 0.549 4.889 4.340 0.001 0.000 0.278 14 R C -0.112 176.141 176.300 -0.078 0.000 0.976 14 R CA -0.785 55.273 56.100 -0.070 0.000 0.963 14 R CB 1.741 31.995 30.300 -0.077 0.000 1.150 14 R HN 0.507 nan 8.270 nan 0.000 0.478 15 Q N 2.060 121.795 119.800 -0.108 0.000 2.263 15 Q HA 0.257 4.597 4.340 0.001 0.000 0.266 15 Q C -1.478 174.399 176.000 -0.204 0.000 1.002 15 Q CA -0.667 55.061 55.803 -0.126 0.000 0.790 15 Q CB 1.758 30.435 28.738 -0.103 0.000 1.272 15 Q HN 0.397 nan 8.270 nan 0.000 0.435 16 K N 2.426 122.715 120.400 -0.184 0.000 2.258 16 K HA 0.403 4.724 4.320 0.001 0.000 0.284 16 K C -0.923 175.513 176.600 -0.273 0.000 1.051 16 K CA -0.359 55.791 56.287 -0.229 0.000 0.923 16 K CB 1.530 33.945 32.500 -0.142 0.000 1.046 16 K HN 0.352 nan 8.250 nan 0.000 0.474 17 V N 4.201 123.847 119.914 -0.446 0.000 2.483 17 V HA 0.141 4.261 4.120 0.001 0.000 0.295 17 V C -0.133 175.816 176.094 -0.242 0.000 1.035 17 V CA -0.831 61.205 62.300 -0.440 0.000 0.896 17 V CB 1.646 32.964 31.823 -0.842 0.000 0.986 17 V HN 0.750 nan 8.190 nan 0.000 0.447 18 E N 5.615 125.742 120.200 -0.121 0.000 2.134 18 E HA 0.441 4.791 4.350 0.001 0.000 0.278 18 E C -0.887 175.755 176.600 0.070 0.000 0.959 18 E CA -0.592 55.804 56.400 -0.007 0.000 0.783 18 E CB 1.609 31.316 29.700 0.012 0.000 1.095 18 E HN 0.491 nan 8.360 nan 0.000 0.399 19 L N 2.246 123.553 121.223 0.139 0.000 2.436 19 L HA 0.352 4.692 4.340 0.001 0.000 0.265 19 L C 0.457 177.452 176.870 0.209 0.000 1.168 19 L CA -0.907 54.071 54.840 0.229 0.000 0.815 19 L CB 1.147 43.347 42.059 0.235 0.000 1.109 19 L HN 0.510 nan 8.230 nan 0.000 0.462 20 V N -2.157 117.909 119.914 0.254 0.000 2.914 20 V HA 0.508 4.628 4.120 0.001 0.000 0.314 20 V C -0.753 175.490 176.094 0.247 0.000 1.084 20 V CA -1.121 61.315 62.300 0.226 0.000 0.963 20 V CB 1.921 33.883 31.823 0.232 0.000 1.025 20 V HN 0.520 nan 8.190 nan 0.000 0.432 21 D N 3.365 123.907 120.400 0.237 0.000 2.424 21 D HA 0.374 5.014 4.640 0.001 0.000 0.244 21 D C -2.440 174.004 176.300 0.239 0.000 1.134 21 D CA -0.997 53.135 54.000 0.220 0.000 0.881 21 D CB 0.964 41.875 40.800 0.185 0.000 1.191 21 D HN 0.495 nan 8.370 nan 0.000 0.445 22 P HA 0.052 nan 4.420 nan 0.000 0.269 22 P C -1.828 175.422 177.300 -0.084 0.000 1.217 22 P CA -0.827 62.312 63.100 0.064 0.000 0.783 22 P CB 0.196 31.885 31.700 -0.018 0.000 0.898 23 P HA 0.043 nan 4.420 nan 0.000 0.253 23 P C -0.243 177.001 177.300 -0.093 0.000 1.260 23 P CA 0.328 63.287 63.100 -0.235 0.000 0.800 23 P CB 0.070 31.549 31.700 -0.368 0.000 1.162 24 F N -0.010 120.045 119.950 0.174 0.000 2.403 24 F HA 0.248 4.776 4.527 0.001 0.000 0.320 24 F C 1.111 176.981 175.800 0.118 0.000 1.176 24 F CA -0.580 57.500 58.000 0.134 0.000 1.206 24 F CB 0.544 39.611 39.000 0.111 0.000 1.235 24 F HN -0.357 nan 8.300 nan 0.000 0.565 25 V N 0.660 120.738 119.914 0.273 0.000 2.656 25 V HA 0.186 4.306 4.120 0.001 0.000 0.307 25 V C -0.048 176.148 176.094 0.169 0.000 1.051 25 V CA -1.076 61.310 62.300 0.145 0.000 0.893 25 V CB 1.480 33.325 31.823 0.036 0.000 0.999 25 V HN 0.795 nan 8.190 nan 0.000 0.426 26 H N 2.945 122.152 119.070 0.228 0.000 2.913 26 H HA 0.386 4.943 4.556 0.001 0.000 0.365 26 H C 0.244 175.745 175.328 0.287 0.000 1.155 26 H CA 0.028 56.210 56.048 0.224 0.000 1.417 26 H CB 0.844 30.740 29.762 0.224 0.000 1.386 26 H HN 0.789 nan 8.280 nan 0.000 0.614 27 A N 3.408 126.461 122.820 0.389 0.000 2.540 27 A HA 0.187 4.508 4.320 0.001 0.000 0.239 27 A C 0.155 177.985 177.584 0.410 0.000 1.061 27 A CA 0.446 52.637 52.037 0.257 0.000 0.758 27 A CB -0.296 18.789 19.000 0.142 0.000 0.991 27 A HN 1.047 nan 8.150 nan 0.000 0.502 28 H N -0.422 118.749 119.070 0.169 0.000 2.932 28 H HA 0.659 5.215 4.556 0.001 0.000 0.307 28 H C -1.356 174.049 175.328 0.127 0.000 1.391 28 H CA -0.164 55.994 56.048 0.184 0.000 1.130 28 H CB 0.833 30.696 29.762 0.167 0.000 1.836 28 H HN 0.635 nan 8.280 nan 0.000 0.522 29 S N -0.253 115.577 115.700 0.218 0.000 2.482 29 S HA 0.178 4.648 4.470 0.001 0.000 0.303 29 S C 0.765 175.527 174.600 0.270 0.000 1.091 29 S CA -0.489 57.766 58.200 0.092 0.000 1.057 29 S CB 1.825 65.055 63.200 0.050 0.000 1.031 29 S HN 0.663 nan 8.310 nan 0.000 0.485 30 Q N 1.992 121.845 119.800 0.089 0.000 2.050 30 Q HA -0.006 4.334 4.340 0.001 0.000 0.202 30 Q C 0.192 176.319 176.000 0.212 0.000 0.980 30 Q CA 1.161 57.029 55.803 0.107 0.000 0.840 30 Q CB -0.027 28.583 28.738 -0.213 0.000 0.898 30 Q HN 0.564 nan 8.270 nan 0.000 0.424 31 V N 1.406 121.351 119.914 0.053 0.000 2.465 31 V HA 0.297 4.417 4.120 0.001 0.000 0.279 31 V C -0.009 175.995 176.094 -0.150 0.000 1.045 31 V CA -0.672 61.622 62.300 -0.010 0.000 0.938 31 V CB 1.070 32.865 31.823 -0.047 0.000 0.986 31 V HN 0.272 nan 8.190 nan 0.000 0.467 32 A N 4.415 127.011 122.820 -0.373 0.000 2.540 32 A HA 0.172 4.493 4.320 0.001 0.000 0.239 32 A C 0.381 177.802 177.584 -0.272 0.000 1.061 32 A CA 0.047 51.707 52.037 -0.628 0.000 0.758 32 A CB -0.115 18.582 19.000 -0.506 0.000 0.991 32 A HN 0.877 nan 8.150 nan 0.000 0.502 33 E N 1.563 121.632 120.200 -0.219 0.000 2.028 33 E HA 0.467 4.817 4.350 0.001 0.000 0.266 33 E C 0.653 177.199 176.600 -0.089 0.000 0.962 33 E CA 0.526 56.859 56.400 -0.111 0.000 0.784 33 E CB 0.631 30.290 29.700 -0.069 0.000 1.114 33 E HN 1.314 nan 8.360 nan 0.000 0.414 34 G N 2.196 110.950 108.800 -0.076 0.000 2.728 34 G HA2 -0.175 3.786 3.960 0.001 0.000 0.294 34 G HA3 -0.175 3.786 3.960 0.001 0.000 0.294 34 G C 0.344 175.212 174.900 -0.053 0.000 1.342 34 G CA -0.816 44.252 45.100 -0.054 0.000 0.866 34 G HN 0.652 nan 8.290 nan 0.000 0.534 35 G N -0.146 108.635 108.800 -0.031 0.000 2.570 35 G HA2 0.611 4.571 3.960 0.001 0.000 0.276 35 G HA3 0.611 4.571 3.960 0.001 0.000 0.276 35 G C -2.029 172.868 174.900 -0.005 0.000 1.346 35 G CA -0.092 44.998 45.100 -0.017 0.000 1.034 35 G HN 0.714 nan 8.290 nan 0.000 0.512 36 P HA 0.193 nan 4.420 nan 0.000 0.266 36 P C -0.433 176.908 177.300 0.069 0.000 1.195 36 P CA 0.368 63.500 63.100 0.054 0.000 0.768 36 P CB 0.556 32.311 31.700 0.091 0.000 0.838 37 K N 0.136 120.585 120.400 0.081 0.000 2.439 37 K HA 0.681 5.002 4.320 0.001 0.000 0.260 37 K C -1.410 175.247 176.600 0.096 0.000 1.032 37 K CA -1.174 55.148 56.287 0.058 0.000 0.882 37 K CB 1.080 33.586 32.500 0.011 0.000 1.420 37 K HN -0.033 nan 8.250 nan 0.000 0.455 38 V N 1.983 121.912 119.914 0.025 0.000 2.333 38 V HA 0.197 4.318 4.120 0.001 0.000 0.274 38 V C -0.580 175.479 176.094 -0.059 0.000 1.028 38 V CA -0.783 61.521 62.300 0.006 0.000 0.851 38 V CB 1.246 33.026 31.823 -0.072 0.000 1.000 38 V HN 0.503 nan 8.190 nan 0.000 0.456 39 V N 5.291 125.161 119.914 -0.072 0.000 2.383 39 V HA 0.349 4.470 4.120 0.001 0.000 0.275 39 V C 0.205 176.127 176.094 -0.287 0.000 1.036 39 V CA -0.646 61.537 62.300 -0.195 0.000 0.889 39 V CB 1.163 32.907 31.823 -0.131 0.000 0.985 39 V HN 0.887 nan 8.190 nan 0.000 0.459 40 E N 4.534 124.492 120.200 -0.403 0.000 2.197 40 E HA 0.635 4.986 4.350 0.001 0.000 0.281 40 E C -1.359 174.917 176.600 -0.541 0.000 0.995 40 E CA -0.210 55.998 56.400 -0.320 0.000 0.808 40 E CB 1.502 31.085 29.700 -0.194 0.000 1.093 40 E HN 0.547 nan 8.360 nan 0.000 0.394 41 F N 0.429 120.340 119.950 -0.065 0.000 2.588 41 F HA 0.459 4.986 4.527 0.000 0.000 0.314 41 F C 0.061 175.849 175.800 -0.020 0.000 1.069 41 F CA -0.759 57.211 58.000 -0.051 0.000 0.931 41 F CB 2.481 41.453 39.000 -0.047 0.000 1.260 41 F HN 0.156 nan 8.300 nan 0.000 0.465 42 T N 3.398 118.066 114.554 0.190 0.000 2.881 42 T HA 0.655 5.005 4.350 0.001 0.000 0.290 42 T C -0.724 174.051 174.700 0.125 0.000 1.000 42 T CA -0.654 61.520 62.100 0.123 0.000 0.978 42 T CB 1.279 70.192 68.868 0.075 0.000 0.997 42 T HN 0.412 nan 8.240 nan 0.000 0.443 43 M N 2.858 122.527 119.600 0.115 0.000 2.326 43 M HA 0.491 4.971 4.480 0.001 0.000 0.292 43 M C -1.139 175.238 176.300 0.129 0.000 1.081 43 M CA -0.984 54.392 55.300 0.126 0.000 0.919 43 M CB 2.555 35.232 32.600 0.128 0.000 1.634 43 M HN 0.250 nan 8.290 nan 0.000 0.451 44 V N 4.245 124.227 119.914 0.113 0.000 2.427 44 V HA 0.459 4.579 4.120 0.001 0.000 0.286 44 V C 0.002 176.138 176.094 0.070 0.000 1.034 44 V CA -0.616 61.735 62.300 0.084 0.000 0.893 44 V CB 1.740 33.600 31.823 0.062 0.000 0.982 44 V HN 0.701 nan 8.190 nan 0.000 0.452 45 I N 4.757 125.342 120.570 0.025 0.000 2.416 45 I HA 0.295 4.465 4.170 0.001 0.000 0.288 45 I C 0.208 176.268 176.117 -0.094 0.000 1.051 45 I CA -0.002 61.241 61.300 -0.095 0.000 1.375 45 I CB 0.603 38.466 38.000 -0.227 0.000 1.407 45 I HN 0.548 nan 8.210 nan 0.000 0.516 46 E N 6.790 126.922 120.200 -0.114 0.000 2.185 46 E HA 0.301 4.651 4.350 0.001 0.000 0.261 46 E C -0.999 175.535 176.600 -0.109 0.000 0.879 46 E CA -0.532 55.822 56.400 -0.075 0.000 0.756 46 E CB 1.746 31.427 29.700 -0.032 0.000 1.152 46 E HN 0.517 nan 8.360 nan 0.000 0.416 47 E N 3.356 123.512 120.200 -0.073 0.000 2.089 47 E HA 0.201 4.552 4.350 0.001 0.000 0.284 47 E C -0.131 176.451 176.600 -0.030 0.000 1.023 47 E CA -0.208 56.157 56.400 -0.059 0.000 0.819 47 E CB 0.849 30.552 29.700 0.004 0.000 1.076 47 E HN 0.342 nan 8.360 nan 0.000 0.396 48 K N 1.739 122.106 120.400 -0.056 0.000 2.533 48 K HA 0.459 4.780 4.320 0.001 0.000 0.272 48 K C -0.850 175.666 176.600 -0.139 0.000 0.985 48 K CA -1.102 55.145 56.287 -0.068 0.000 0.876 48 K CB 1.780 34.245 32.500 -0.057 0.000 1.452 48 K HN 0.020 nan 8.250 nan 0.000 0.439 49 K N 1.769 122.060 120.400 -0.182 0.000 2.218 49 K HA 0.381 4.702 4.320 0.001 0.000 0.276 49 K C -0.130 176.349 176.600 -0.202 0.000 1.022 49 K CA -0.545 55.570 56.287 -0.287 0.000 0.946 49 K CB 0.642 32.966 32.500 -0.293 0.000 1.000 49 K HN 0.616 nan 8.250 nan 0.000 0.468 50 I N -1.244 119.186 120.570 -0.233 0.000 2.730 50 I HA 0.425 4.596 4.170 0.001 0.000 0.298 50 I C -0.702 175.280 176.117 -0.225 0.000 1.089 50 I CA -1.316 59.871 61.300 -0.188 0.000 1.041 50 I CB 1.954 39.857 38.000 -0.162 0.000 1.235 50 I HN 0.080 nan 8.210 nan 0.000 0.423 51 V N 5.874 125.685 119.914 -0.172 0.000 2.370 51 V HA 0.274 4.394 4.120 0.001 0.000 0.279 51 V C 0.988 176.974 176.094 -0.180 0.000 1.029 51 V CA -0.365 61.831 62.300 -0.173 0.000 0.870 51 V CB 1.331 33.087 31.823 -0.112 0.000 0.984 51 V HN 0.846 nan 8.190 nan 0.000 0.451 52 I N 0.569 120.985 120.570 -0.257 0.000 3.968 52 I HA 0.400 4.571 4.170 0.001 0.000 0.328 52 I C 0.194 176.228 176.117 -0.140 0.000 1.290 52 I CA 0.044 61.203 61.300 -0.235 0.000 1.163 52 I CB 0.488 38.228 38.000 -0.433 0.000 1.024 52 I HN 0.670 nan 8.210 nan 0.000 0.413 53 D N -0.258 120.077 120.400 -0.109 0.000 2.626 53 D HA 0.125 4.765 4.640 0.001 0.000 0.278 53 D C -0.169 176.124 176.300 -0.012 0.000 1.211 53 D CA -0.367 53.625 54.000 -0.013 0.000 0.903 53 D CB 0.572 41.425 40.800 0.090 0.000 1.408 53 D HN 0.057 nan 8.370 nan 0.000 0.454 54 D N -0.999 119.407 120.400 0.011 0.000 2.363 54 D HA 0.138 4.779 4.640 0.001 0.000 0.226 54 D C 1.080 177.391 176.300 0.019 0.000 1.020 54 D CA 0.318 54.323 54.000 0.008 0.000 0.892 54 D CB -0.270 40.536 40.800 0.010 0.000 0.900 54 D HN 0.435 nan 8.370 nan 0.000 0.531 55 A N -0.211 122.632 122.820 0.038 0.000 2.345 55 A HA 0.588 4.908 4.320 0.001 0.000 0.225 55 A C 1.835 179.443 177.584 0.040 0.000 1.243 55 A CA 0.148 52.219 52.037 0.056 0.000 0.875 55 A CB -0.495 18.573 19.000 0.114 0.000 0.929 55 A HN 0.498 nan 8.150 nan 0.000 0.502 56 G N -0.526 108.276 108.800 0.003 0.000 2.143 56 G HA2 -0.240 3.721 3.960 0.001 0.000 0.248 56 G HA3 -0.240 3.721 3.960 0.001 0.000 0.248 56 G C 0.336 175.209 174.900 -0.044 0.000 0.991 56 G CA 0.397 45.484 45.100 -0.022 0.000 0.689 56 G HN 0.602 nan 8.290 nan 0.000 0.522 57 T N 1.177 115.690 114.554 -0.068 0.000 2.902 57 T HA 0.396 4.747 4.350 0.001 0.000 0.301 57 T C 0.448 175.010 174.700 -0.230 0.000 1.012 57 T CA 0.607 62.616 62.100 -0.153 0.000 1.151 57 T CB 1.101 69.758 68.868 -0.352 0.000 0.946 57 T HN 0.490 nan 8.240 nan 0.000 0.542 58 E N 1.348 121.436 120.200 -0.186 0.000 2.212 58 E HA 0.637 4.988 4.350 0.001 0.000 0.270 58 E C -0.949 175.492 176.600 -0.266 0.000 0.956 58 E CA -0.881 55.388 56.400 -0.218 0.000 0.825 58 E CB 1.914 31.530 29.700 -0.140 0.000 1.167 58 E HN 0.236 nan 8.360 nan 0.000 0.400 59 V N 2.150 121.846 119.914 -0.363 0.000 2.709 59 V HA 0.128 4.249 4.120 0.001 0.000 0.308 59 V C -0.761 175.148 176.094 -0.308 0.000 1.062 59 V CA -0.780 61.290 62.300 -0.383 0.000 0.901 59 V CB 1.908 33.243 31.823 -0.813 0.000 1.003 59 V HN 0.702 nan 8.190 nan 0.000 0.425 60 H N 3.690 122.666 119.070 -0.157 0.000 2.969 60 H HA 0.438 4.994 4.556 0.001 0.000 0.269 60 H C 0.418 175.639 175.328 -0.178 0.000 1.223 60 H CA 0.110 56.084 56.048 -0.125 0.000 1.400 60 H CB 1.101 30.820 29.762 -0.072 0.000 1.500 60 H HN 0.789 nan 8.280 nan 0.000 0.486 61 A N 4.210 126.949 122.820 -0.135 0.000 2.371 61 A HA 0.355 4.675 4.320 0.001 0.000 0.257 61 A C 0.457 177.951 177.584 -0.150 0.000 1.089 61 A CA -0.293 51.675 52.037 -0.116 0.000 0.794 61 A CB 0.378 19.326 19.000 -0.086 0.000 1.029 61 A HN 0.743 nan 8.150 nan 0.000 0.488 62 M N 2.538 122.017 119.600 -0.201 0.000 2.016 62 M HA 0.409 4.889 4.480 0.001 0.000 0.315 62 M C -0.153 175.961 176.300 -0.311 0.000 0.930 62 M CA 0.036 55.147 55.300 -0.316 0.000 0.899 62 M CB 1.354 33.702 32.600 -0.421 0.000 1.401 62 M HN 0.732 nan 8.290 nan 0.000 0.386 63 A N 2.697 125.373 122.820 -0.239 0.000 2.271 63 A HA 0.767 5.087 4.320 0.001 0.000 0.317 63 A C -0.812 176.713 177.584 -0.099 0.000 1.245 63 A CA -0.472 51.486 52.037 -0.132 0.000 0.857 63 A CB 0.355 19.337 19.000 -0.030 0.000 1.175 63 A HN 0.637 nan 8.150 nan 0.000 0.512 64 F N 2.073 122.026 119.950 0.006 0.000 2.538 64 F HA 0.156 4.683 4.527 0.001 0.000 0.371 64 F C 1.470 177.304 175.800 0.056 0.000 1.087 64 F CA 1.176 59.198 58.000 0.036 0.000 1.250 64 F CB 0.319 39.398 39.000 0.133 0.000 1.110 64 F HN 0.847 nan 8.300 nan 0.000 0.570 65 N N 1.791 120.632 118.700 0.235 0.000 2.778 65 N HA -0.233 4.507 4.740 0.001 0.000 0.249 65 N C 0.944 176.523 175.510 0.116 0.000 1.069 65 N CA 1.434 54.581 53.050 0.163 0.000 0.831 65 N CB -1.056 37.541 38.487 0.183 0.000 1.142 65 N HN 1.143 nan 8.380 nan 0.000 0.573 66 G N -2.538 106.313 108.800 0.085 0.000 2.159 66 G HA2 -0.277 3.683 3.960 0.001 0.000 0.256 66 G HA3 -0.277 3.683 3.960 0.001 0.000 0.256 66 G C 0.118 175.050 174.900 0.053 0.000 0.977 66 G CA 1.384 46.513 45.100 0.048 0.000 0.652 66 G HN 1.373 nan 8.290 nan 0.000 0.531 67 T N -3.011 111.594 114.554 0.085 0.000 2.906 67 T HA 0.733 5.084 4.350 0.001 0.000 0.295 67 T C -0.775 173.975 174.700 0.083 0.000 1.075 67 T CA -0.480 61.666 62.100 0.077 0.000 1.005 67 T CB 3.035 71.958 68.868 0.093 0.000 1.136 67 T HN 0.888 nan 8.240 nan 0.000 0.498 68 V N 3.585 123.532 119.914 0.055 0.000 2.409 68 V HA 0.495 4.615 4.120 0.001 0.000 0.290 68 V C -2.163 173.927 176.094 -0.008 0.000 1.017 68 V CA -1.788 60.540 62.300 0.047 0.000 0.841 68 V CB 1.499 33.373 31.823 0.084 0.000 1.003 68 V HN 0.852 nan 8.190 nan 0.000 0.426 69 P HA 0.247 nan 4.420 nan 0.000 0.277 69 P C 0.342 177.714 177.300 0.120 0.000 1.271 69 P CA 0.013 63.118 63.100 0.009 0.000 0.795 69 P CB 1.095 32.754 31.700 -0.067 0.000 1.101 70 G N 0.546 109.459 108.800 0.188 0.000 2.636 70 G HA2 0.295 4.256 3.960 0.001 0.000 0.246 70 G HA3 0.295 4.256 3.960 0.001 0.000 0.246 70 G C -2.254 172.825 174.900 0.297 0.000 1.216 70 G CA -0.988 44.293 45.100 0.302 0.000 0.854 70 G HN 0.431 nan 8.290 nan 0.000 0.572 71 P HA 0.107 nan 4.420 nan 0.000 0.272 71 P C -0.421 176.997 177.300 0.196 0.000 1.223 71 P CA -0.509 62.751 63.100 0.267 0.000 0.784 71 P CB 1.171 33.008 31.700 0.228 0.000 0.923 72 L N 2.967 124.244 121.223 0.091 0.000 2.331 72 L HA 0.291 4.631 4.340 0.001 0.000 0.278 72 L C 0.192 177.053 176.870 -0.015 0.000 1.106 72 L CA 0.166 54.918 54.840 -0.147 0.000 0.824 72 L CB -0.057 41.814 42.059 -0.313 0.000 1.142 72 L HN 0.309 nan 8.230 nan 0.000 0.443 73 M N 5.204 124.755 119.600 -0.083 0.000 2.268 73 M HA 0.470 4.951 4.480 0.001 0.000 0.344 73 M C -1.109 175.178 176.300 -0.020 0.000 1.106 73 M CA -0.695 54.500 55.300 -0.174 0.000 1.010 73 M CB 1.802 33.950 32.600 -0.754 0.000 1.649 73 M HN 0.268 nan 8.290 nan 0.000 0.443 74 V N 4.627 124.713 119.914 0.287 0.000 2.409 74 V HA 0.714 4.834 4.120 0.001 0.000 0.291 74 V C -0.161 176.072 176.094 0.232 0.000 1.020 74 V CA -0.704 61.628 62.300 0.052 0.000 0.848 74 V CB 1.496 33.104 31.823 -0.359 0.000 0.990 74 V HN 0.766 nan 8.190 nan 0.000 0.430 75 V N 1.929 121.880 119.914 0.062 0.000 3.105 75 V HA 0.755 4.875 4.120 0.001 0.000 0.311 75 V C -1.041 174.986 176.094 -0.112 0.000 1.287 75 V CA -0.878 61.474 62.300 0.088 0.000 1.066 75 V CB 2.273 34.145 31.823 0.082 0.000 1.105 75 V HN 0.813 nan 8.190 nan 0.000 0.462 76 H N -0.503 118.600 119.070 0.054 0.000 2.670 76 H HA 0.569 5.126 4.556 0.001 0.000 0.361 76 H C -0.299 175.038 175.328 0.016 0.000 1.169 76 H CA -0.303 55.773 56.048 0.047 0.000 1.198 76 H CB 1.387 31.172 29.762 0.039 0.000 1.700 76 H HN 0.909 nan 8.280 nan 0.000 0.542 77 Q N 1.246 121.133 119.800 0.145 0.000 2.283 77 Q HA -0.108 4.233 4.340 0.001 0.000 0.301 77 Q C -0.393 175.617 176.000 0.016 0.000 1.063 77 Q CA 0.690 56.537 55.803 0.073 0.000 0.952 77 Q CB 0.133 28.926 28.738 0.091 0.000 1.166 77 Q HN 0.723 nan 8.270 nan 0.000 0.381 78 D N 1.658 122.015 120.400 -0.071 0.000 3.006 78 D HA -0.165 4.475 4.640 0.001 0.000 0.205 78 D C -0.868 175.286 176.300 -0.243 0.000 1.075 78 D CA 1.165 55.067 54.000 -0.163 0.000 1.000 78 D CB -0.564 40.188 40.800 -0.079 0.000 1.097 78 D HN 0.602 nan 8.370 nan 0.000 0.426 79 D N -0.999 119.300 120.400 -0.169 0.000 2.411 79 D HA 0.336 4.976 4.640 0.001 0.000 0.251 79 D C 0.285 176.381 176.300 -0.341 0.000 1.201 79 D CA 0.102 54.035 54.000 -0.111 0.000 0.996 79 D CB 0.346 41.144 40.800 -0.003 0.000 1.101 79 D HN -0.001 nan 8.370 nan 0.000 0.504 80 Y N -0.047 120.165 120.300 -0.148 0.000 2.377 80 Y HA 0.423 4.973 4.550 0.000 0.000 0.339 80 Y C 0.014 175.714 175.900 -0.333 0.000 1.011 80 Y CA -0.811 57.137 58.100 -0.254 0.000 1.093 80 Y CB 1.476 39.831 38.460 -0.176 0.000 1.201 80 Y HN 0.084 nan 8.280 nan 0.000 0.455 81 L N 3.465 124.376 121.223 -0.520 0.000 2.280 81 L HA 0.499 4.840 4.340 0.001 0.000 0.287 81 L C -0.726 175.918 176.870 -0.377 0.000 1.023 81 L CA -0.441 54.104 54.840 -0.491 0.000 0.819 81 L CB 1.031 42.529 42.059 -0.935 0.000 1.212 81 L HN 0.724 nan 8.230 nan 0.000 0.420 82 E N 5.787 125.923 120.200 -0.107 0.000 2.102 82 E HA 0.296 4.647 4.350 0.001 0.000 0.263 82 E C -1.566 175.068 176.600 0.057 0.000 0.894 82 E CA -0.536 55.839 56.400 -0.042 0.000 0.746 82 E CB 1.323 30.996 29.700 -0.044 0.000 1.129 82 E HN 0.554 nan 8.360 nan 0.000 0.416 83 L N 4.378 125.652 121.223 0.085 0.000 2.282 83 L HA 0.463 4.804 4.340 0.001 0.000 0.288 83 L C -0.804 176.139 176.870 0.122 0.000 1.033 83 L CA -0.294 54.639 54.840 0.154 0.000 0.807 83 L CB 1.758 43.953 42.059 0.227 0.000 1.209 83 L HN 0.539 nan 8.230 nan 0.000 0.423 84 T N 6.052 120.671 114.554 0.109 0.000 2.753 84 T HA 0.365 4.715 4.350 0.001 0.000 0.297 84 T C -0.364 174.396 174.700 0.099 0.000 0.981 84 T CA -0.239 61.913 62.100 0.086 0.000 0.956 84 T CB 0.929 69.835 68.868 0.063 0.000 0.936 84 T HN 0.346 nan 8.240 nan 0.000 0.463 85 L N 5.869 127.155 121.223 0.105 0.000 2.296 85 L HA 0.671 5.012 4.340 0.001 0.000 0.286 85 L C -1.056 175.878 176.870 0.106 0.000 1.023 85 L CA -0.515 54.397 54.840 0.120 0.000 0.812 85 L CB 0.745 42.890 42.059 0.144 0.000 1.223 85 L HN 0.587 nan 8.230 nan 0.000 0.421 86 I N 4.432 125.063 120.570 0.103 0.000 2.433 86 I HA 0.384 4.555 4.170 0.001 0.000 0.292 86 I C -0.566 175.599 176.117 0.080 0.000 1.001 86 I CA -0.655 60.695 61.300 0.083 0.000 1.119 86 I CB 1.816 39.856 38.000 0.068 0.000 1.289 86 I HN 0.549 nan 8.210 nan 0.000 0.438 87 N N 7.910 126.660 118.700 0.083 0.000 2.621 87 N HA 0.413 5.153 4.740 0.001 0.000 0.237 87 N C -2.738 172.816 175.510 0.074 0.000 0.997 87 N CA -2.166 50.941 53.050 0.094 0.000 0.918 87 N CB 1.161 39.730 38.487 0.136 0.000 1.122 87 N HN 0.136 nan 8.380 nan 0.000 0.510 88 P HA 0.012 nan 4.420 nan 0.000 0.267 88 P C 0.500 177.829 177.300 0.048 0.000 1.200 88 P CA 0.108 63.236 63.100 0.047 0.000 0.772 88 P CB 0.496 32.218 31.700 0.037 0.000 0.855 89 E N 0.569 120.792 120.200 0.039 0.000 2.333 89 E HA -0.178 4.173 4.350 0.001 0.000 0.198 89 E C 0.851 177.473 176.600 0.036 0.000 1.007 89 E CA 1.457 57.878 56.400 0.036 0.000 0.845 89 E CB -0.928 28.790 29.700 0.029 0.000 0.766 89 E HN 0.475 nan 8.360 nan 0.000 0.507 90 T N -1.636 112.939 114.554 0.036 0.000 3.085 90 T HA 0.002 4.352 4.350 0.001 0.000 0.263 90 T C 0.734 175.459 174.700 0.042 0.000 1.127 90 T CA -0.044 62.077 62.100 0.034 0.000 1.103 90 T CB -0.183 68.702 68.868 0.029 0.000 0.921 90 T HN -0.021 nan 8.240 nan 0.000 0.510 91 N N 1.891 120.623 118.700 0.053 0.000 2.434 91 N HA 0.313 5.053 4.740 0.001 0.000 0.266 91 N C 1.324 176.873 175.510 0.065 0.000 1.223 91 N CA 0.340 53.434 53.050 0.073 0.000 0.972 91 N CB 1.498 40.055 38.487 0.118 0.000 1.207 91 N HN 0.440 nan 8.380 nan 0.000 0.525 92 T N -3.009 111.586 114.554 0.068 0.000 2.971 92 T HA 0.359 4.709 4.350 0.001 0.000 0.252 92 T C 0.610 175.319 174.700 0.016 0.000 1.022 92 T CA 0.069 62.194 62.100 0.042 0.000 0.980 92 T CB 0.014 68.908 68.868 0.044 0.000 1.044 92 T HN 0.225 nan 8.240 nan 0.000 0.501 93 L N 1.405 122.619 121.223 -0.015 0.000 2.319 93 L HA 0.642 4.982 4.340 0.001 0.000 0.267 93 L C 0.122 176.799 176.870 -0.321 0.000 1.011 93 L CA -1.449 53.304 54.840 -0.144 0.000 0.818 93 L CB 1.889 43.840 42.059 -0.179 0.000 1.316 93 L HN 0.120 nan 8.230 nan 0.000 0.432 94 M N 1.625 121.069 119.600 -0.260 0.000 2.242 94 M HA 0.324 4.804 4.480 0.001 0.000 0.344 94 M C -1.112 174.939 176.300 -0.415 0.000 1.140 94 M CA 0.420 55.593 55.300 -0.211 0.000 1.160 94 M CB 0.376 32.917 32.600 -0.098 0.000 1.491 94 M HN 0.555 nan 8.290 nan 0.000 0.459 95 H N 2.337 121.435 119.070 0.046 0.000 2.985 95 H HA 0.571 5.127 4.556 0.001 0.000 0.360 95 H C -1.011 174.333 175.328 0.028 0.000 1.221 95 H CA -0.681 55.386 56.048 0.030 0.000 1.121 95 H CB 1.877 31.650 29.762 0.017 0.000 1.854 95 H HN 0.814 nan 8.280 nan 0.000 0.551 96 N N 0.448 119.258 118.700 0.182 0.000 3.449 96 N HA 0.407 5.148 4.740 0.001 0.000 0.312 96 N C -1.465 174.158 175.510 0.187 0.000 1.582 96 N CA -0.690 52.445 53.050 0.142 0.000 0.850 96 N CB 1.975 40.505 38.487 0.072 0.000 1.822 96 N HN 0.635 nan 8.380 nan 0.000 0.577 97 I N -0.584 120.044 120.570 0.095 0.000 2.692 97 I HA 0.346 4.517 4.170 0.001 0.000 0.293 97 I C -1.951 174.075 176.117 -0.152 0.000 1.200 97 I CA -0.483 60.804 61.300 -0.021 0.000 1.036 97 I CB 1.939 39.820 38.000 -0.198 0.000 1.258 97 I HN 0.633 nan 8.210 nan 0.000 0.421 98 D N 7.170 127.396 120.400 -0.291 0.000 2.425 98 D HA 0.337 4.978 4.640 0.001 0.000 0.240 98 D C -1.597 174.509 176.300 -0.323 0.000 1.080 98 D CA -0.046 53.794 54.000 -0.266 0.000 0.836 98 D CB 0.854 41.447 40.800 -0.345 0.000 1.125 98 D HN 0.222 nan 8.370 nan 0.000 0.525 99 F N 2.954 122.778 119.950 -0.211 0.000 2.391 99 F HA 0.255 4.783 4.527 0.001 0.000 0.359 99 F C 1.862 177.562 175.800 -0.166 0.000 1.122 99 F CA -0.502 57.355 58.000 -0.238 0.000 1.120 99 F CB 1.125 39.793 39.000 -0.553 0.000 1.142 99 F HN 0.524 nan 8.300 nan 0.000 0.483 100 H N 1.994 121.076 119.070 0.020 0.000 2.518 100 H HA -0.107 4.449 4.556 0.001 0.000 0.289 100 H C 1.868 177.086 175.328 -0.183 0.000 1.051 100 H CA 0.571 56.642 56.048 0.038 0.000 1.280 100 H CB 0.460 30.365 29.762 0.238 0.000 1.380 100 H HN 0.751 nan 8.280 nan 0.000 0.566 101 A N 0.971 123.556 122.820 -0.392 0.000 2.119 101 A HA 0.280 4.600 4.320 0.001 0.000 0.216 101 A C 1.389 178.531 177.584 -0.737 0.000 1.152 101 A CA 0.502 51.844 52.037 -1.159 0.000 0.708 101 A CB 0.012 18.436 19.000 -0.961 0.000 0.805 101 A HN 0.312 nan 8.150 nan 0.000 0.460 102 A N -0.812 121.554 122.820 -0.757 0.000 2.269 102 A HA 0.623 4.943 4.320 0.001 0.000 0.319 102 A C -0.032 177.348 177.584 -0.339 0.000 1.110 102 A CA -0.178 51.384 52.037 -0.792 0.000 0.847 102 A CB 0.445 18.634 19.000 -1.352 0.000 1.161 102 A HN 0.150 nan 8.150 nan 0.000 0.497 103 T N 0.576 115.007 114.554 -0.205 0.000 2.791 103 T HA 0.675 5.025 4.350 0.001 0.000 0.288 103 T C 0.043 174.708 174.700 -0.058 0.000 0.999 103 T CA 0.556 62.597 62.100 -0.097 0.000 0.952 103 T CB 0.906 69.744 68.868 -0.049 0.000 0.938 103 T HN 2.169 nan 8.240 nan 0.000 0.444 104 G N 1.937 110.709 108.800 -0.046 0.000 2.539 104 G HA2 0.419 4.379 3.960 0.001 0.000 0.686 104 G HA3 0.419 4.379 3.960 0.001 0.000 0.686 104 G C 0.131 175.021 174.900 -0.017 0.000 1.258 104 G CA -0.348 44.741 45.100 -0.020 0.000 0.846 104 G HN 1.752 nan 8.290 nan 0.000 0.647 105 A N -0.059 122.760 122.820 -0.001 0.000 2.511 105 A HA 0.103 4.423 4.320 0.001 0.000 0.297 105 A C 1.481 179.067 177.584 0.003 0.000 1.476 105 A CA 1.678 53.719 52.037 0.007 0.000 0.757 105 A CB -1.830 17.181 19.000 0.018 0.000 1.072 105 A HN 2.539 nan 8.150 nan 0.000 0.413 106 L N -3.325 117.897 121.223 -0.002 0.000 3.678 106 L HA -0.280 4.061 4.340 0.001 0.000 0.425 106 L C 1.605 178.468 176.870 -0.012 0.000 1.240 106 L CA 0.801 55.642 54.840 0.000 0.000 0.876 106 L CB -2.040 40.027 42.059 0.013 0.000 1.766 106 L HN 2.362 nan 8.230 nan 0.000 0.917 107 G N -1.651 107.129 108.800 -0.034 0.000 2.155 107 G HA2 0.017 3.977 3.960 0.001 0.000 0.257 107 G HA3 0.017 3.977 3.960 0.001 0.000 0.257 107 G C 1.137 176.018 174.900 -0.031 0.000 0.983 107 G CA 0.709 45.773 45.100 -0.060 0.000 0.676 107 G HN 1.867 nan 8.290 nan 0.000 0.528 108 G N -1.860 106.940 108.800 -0.000 0.000 2.218 108 G HA2 0.121 4.081 3.960 0.001 0.000 0.216 108 G HA3 0.121 4.081 3.960 0.001 0.000 0.216 108 G C 1.942 176.871 174.900 0.049 0.000 0.994 108 G CA 1.056 46.189 45.100 0.056 0.000 0.637 108 G HN 1.843 nan 8.290 nan 0.000 0.505 109 G N 0.826 109.635 108.800 0.016 0.000 2.450 109 G HA2 0.200 4.160 3.960 0.001 0.000 0.220 109 G HA3 0.200 4.160 3.960 0.001 0.000 0.220 109 G C 1.672 176.588 174.900 0.026 0.000 1.130 109 G CA 1.761 46.870 45.100 0.014 0.000 0.760 109 G HN 1.489 nan 8.290 nan 0.000 0.557 110 G N -0.008 108.807 108.800 0.025 0.000 2.650 110 G HA2 0.145 4.105 3.960 0.001 0.000 0.214 110 G HA3 0.145 4.105 3.960 0.001 0.000 0.214 110 G C 1.351 176.269 174.900 0.031 0.000 1.136 110 G CA 0.132 45.246 45.100 0.024 0.000 0.789 110 G HN 0.441 nan 8.290 nan 0.000 0.536 111 L N 0.598 121.845 121.223 0.041 0.000 2.766 111 L HA 0.207 4.547 4.340 0.001 0.000 0.242 111 L C 1.564 178.469 176.870 0.059 0.000 1.136 111 L CA 0.660 55.529 54.840 0.048 0.000 0.933 111 L CB 0.695 42.787 42.059 0.055 0.000 1.241 111 L HN 0.229 nan 8.230 nan 0.000 0.522 112 T N -4.942 109.650 114.554 0.063 0.000 3.288 112 T HA 0.221 4.572 4.350 0.001 0.000 0.293 112 T C 0.291 175.034 174.700 0.073 0.000 1.008 112 T CA -0.422 61.724 62.100 0.077 0.000 0.929 112 T CB -0.048 68.880 68.868 0.100 0.000 1.152 112 T HN 0.053 nan 8.240 nan 0.000 0.517 113 E N 2.609 122.840 120.200 0.052 0.000 2.159 113 E HA 0.333 4.684 4.350 0.001 0.000 0.272 113 E C -0.013 176.614 176.600 0.045 0.000 1.138 113 E CA -0.215 56.211 56.400 0.042 0.000 0.915 113 E CB 0.371 30.084 29.700 0.021 0.000 1.028 113 E HN 0.704 nan 8.360 nan 0.000 0.423 114 I N 0.650 121.256 120.570 0.060 0.000 2.436 114 I HA 0.399 4.569 4.170 0.001 0.000 0.289 114 I C -0.312 175.836 176.117 0.051 0.000 1.010 114 I CA -1.004 60.333 61.300 0.061 0.000 1.098 114 I CB 1.525 39.575 38.000 0.083 0.000 1.266 114 I HN 0.180 nan 8.210 nan 0.000 0.434 115 N N 5.679 124.400 118.700 0.034 0.000 2.408 115 N HA 0.380 5.120 4.740 0.001 0.000 0.260 115 N C -2.607 172.928 175.510 0.042 0.000 1.242 115 N CA -1.249 51.814 53.050 0.021 0.000 0.959 115 N CB 0.433 38.927 38.487 0.012 0.000 1.201 115 N HN 0.442 nan 8.380 nan 0.000 0.511 116 P HA 0.041 nan 4.420 nan 0.000 0.264 116 P C 0.499 177.824 177.300 0.043 0.000 1.193 116 P CA 0.897 64.029 63.100 0.053 0.000 0.763 116 P CB 0.507 32.233 31.700 0.045 0.000 0.810 117 G N 1.623 110.450 108.800 0.046 0.000 2.176 117 G HA2 -0.182 3.778 3.960 0.001 0.000 0.232 117 G HA3 -0.182 3.778 3.960 0.001 0.000 0.232 117 G C -0.050 174.873 174.900 0.038 0.000 0.986 117 G CA -0.315 44.807 45.100 0.037 0.000 0.643 117 G HN 0.541 nan 8.290 nan 0.000 0.522 118 E N 0.087 120.314 120.200 0.045 0.000 2.281 118 E HA 0.666 5.017 4.350 0.001 0.000 0.262 118 E C -0.018 176.615 176.600 0.055 0.000 0.933 118 E CA -0.784 55.643 56.400 0.045 0.000 0.809 118 E CB 1.612 31.338 29.700 0.043 0.000 1.242 118 E HN 0.496 nan 8.360 nan 0.000 0.418 119 K N -0.500 119.932 120.400 0.053 0.000 2.495 119 K HA 0.720 5.041 4.320 0.001 0.000 0.268 119 K C -1.053 175.582 176.600 0.059 0.000 1.008 119 K CA -0.766 55.558 56.287 0.060 0.000 0.882 119 K CB 2.428 34.960 32.500 0.054 0.000 1.443 119 K HN 0.413 nan 8.250 nan 0.000 0.447 120 T N 0.294 114.889 114.554 0.068 0.000 2.853 120 T HA 0.546 4.896 4.350 0.001 0.000 0.311 120 T C -1.748 172.995 174.700 0.072 0.000 1.307 120 T CA -0.828 61.312 62.100 0.066 0.000 1.019 120 T CB 1.030 69.942 68.868 0.074 0.000 1.264 120 T HN 0.575 nan 8.240 nan 0.000 0.497 121 I N 3.619 124.227 120.570 0.064 0.000 2.439 121 I HA 0.509 4.680 4.170 0.001 0.000 0.285 121 I C -1.139 175.021 176.117 0.072 0.000 1.021 121 I CA -0.897 60.442 61.300 0.064 0.000 1.091 121 I CB 1.795 39.819 38.000 0.040 0.000 1.242 121 I HN 0.415 nan 8.210 nan 0.000 0.439 122 L N 7.384 128.667 121.223 0.099 0.000 2.329 122 L HA 0.627 4.968 4.340 0.001 0.000 0.279 122 L C -0.621 176.307 176.870 0.095 0.000 1.014 122 L CA -0.168 54.743 54.840 0.119 0.000 0.814 122 L CB 1.551 43.723 42.059 0.188 0.000 1.257 122 L HN 0.600 nan 8.230 nan 0.000 0.424 123 R N 4.653 125.204 120.500 0.085 0.000 2.561 123 R HA 0.645 4.986 4.340 0.001 0.000 0.297 123 R C -1.864 174.510 176.300 0.123 0.000 0.969 123 R CA -0.561 55.561 56.100 0.035 0.000 0.879 123 R CB 1.249 31.556 30.300 0.012 0.000 1.178 123 R HN 0.682 nan 8.270 nan 0.000 0.445 124 F N 0.783 120.707 119.950 -0.043 0.000 2.599 124 F HA 0.514 5.042 4.527 0.000 0.000 0.311 124 F C -1.290 174.461 175.800 -0.083 0.000 1.076 124 F CA -1.263 56.700 58.000 -0.062 0.000 0.937 124 F CB 1.317 40.216 39.000 -0.169 0.000 1.282 124 F HN 0.295 nan 8.300 nan 0.000 0.460 125 K N 2.135 122.563 120.400 0.047 0.000 2.258 125 K HA 0.680 5.001 4.320 0.001 0.000 0.284 125 K C -0.380 176.159 176.600 -0.102 0.000 1.051 125 K CA -0.542 55.552 56.287 -0.322 0.000 0.923 125 K CB 1.227 33.527 32.500 -0.333 0.000 1.046 125 K HN 0.929 nan 8.250 nan 0.000 0.474 126 A N 3.945 126.618 122.820 -0.246 0.000 3.004 126 A HA 0.064 4.385 4.320 0.001 0.000 0.286 126 A C 1.079 178.620 177.584 -0.071 0.000 1.632 126 A CA -0.294 51.700 52.037 -0.072 0.000 1.339 126 A CB -0.709 18.222 19.000 -0.115 0.000 1.136 126 A HN 0.939 nan 8.150 nan 0.000 0.577 127 T N -1.371 113.152 114.554 -0.051 0.000 2.995 127 T HA 0.034 4.385 4.350 0.001 0.000 0.269 127 T C 0.665 175.380 174.700 0.024 0.000 1.091 127 T CA 0.982 63.063 62.100 -0.031 0.000 1.128 127 T CB -0.212 68.641 68.868 -0.025 0.000 0.891 127 T HN 0.509 nan 8.240 nan 0.000 0.492 128 K N 2.655 123.087 120.400 0.053 0.000 2.323 128 K HA 0.440 4.760 4.320 0.001 0.000 0.259 128 K C -2.982 173.782 176.600 0.273 0.000 0.947 128 K CA -2.488 53.897 56.287 0.162 0.000 0.819 128 K CB 2.121 34.761 32.500 0.233 0.000 1.109 128 K HN 0.112 nan 8.250 nan 0.000 0.429 129 P HA 0.283 nan 4.420 nan 0.000 0.285 129 P C -0.205 177.146 177.300 0.085 0.000 1.259 129 P CA 0.024 63.289 63.100 0.274 0.000 0.794 129 P CB 1.529 33.399 31.700 0.283 0.000 0.940 130 G N 1.191 109.931 108.800 -0.100 0.000 2.369 130 G HA2 0.278 4.238 3.960 0.001 0.000 0.293 130 G HA3 0.278 4.238 3.960 0.001 0.000 0.293 130 G C -1.108 173.407 174.900 -0.642 0.000 1.301 130 G CA -0.362 44.045 45.100 -1.155 0.000 0.913 130 G HN 0.489 nan 8.290 nan 0.000 0.540 131 V N -1.978 117.458 119.914 -0.798 0.000 2.481 131 V HA 0.921 5.042 4.120 0.001 0.000 0.286 131 V C -0.431 175.404 176.094 -0.433 0.000 1.042 131 V CA -0.884 61.215 62.300 -0.335 0.000 0.928 131 V CB 0.862 32.555 31.823 -0.216 0.000 0.986 131 V HN 0.799 nan 8.190 nan 0.000 0.462 132 F N 1.489 121.401 119.950 -0.064 0.000 2.588 132 F HA 0.657 5.184 4.527 0.001 0.000 0.310 132 F C 0.064 175.847 175.800 -0.027 0.000 1.082 132 F CA -1.054 56.951 58.000 0.008 0.000 0.929 132 F CB 2.236 41.283 39.000 0.079 0.000 1.254 132 F HN 0.404 nan 8.300 nan 0.000 0.455 133 V N 2.299 122.287 119.914 0.124 0.000 2.881 133 V HA 0.180 4.301 4.120 0.001 0.000 0.303 133 V C -0.873 175.101 176.094 -0.201 0.000 1.070 133 V CA -0.238 61.981 62.300 -0.135 0.000 1.074 133 V CB 1.006 32.678 31.823 -0.251 0.000 1.012 133 V HN 0.633 nan 8.190 nan 0.000 0.482 134 Y N 2.498 122.651 120.300 -0.245 0.000 2.512 134 Y HA 0.865 5.416 4.550 0.001 0.000 0.348 134 Y C -0.656 175.091 175.900 -0.255 0.000 0.990 134 Y CA -1.578 56.270 58.100 -0.421 0.000 1.033 134 Y CB 1.306 39.348 38.460 -0.697 0.000 1.259 134 Y HN 0.867 nan 8.280 nan 0.000 0.461 135 H N 0.284 119.349 119.070 -0.008 0.000 3.037 135 H HA 0.520 5.076 4.556 0.001 0.000 0.336 135 H C -1.481 174.004 175.328 0.261 0.000 1.323 135 H CA -1.479 54.671 56.048 0.170 0.000 1.159 135 H CB 0.805 30.594 29.762 0.045 0.000 1.882 135 H HN 1.133 nan 8.280 nan 0.000 0.535 136 C N 1.833 121.438 119.300 0.509 0.000 2.604 136 C HA 0.803 5.263 4.460 0.001 0.000 0.396 136 C C 0.608 175.790 174.990 0.320 0.000 1.282 136 C CA 0.680 59.901 59.018 0.338 0.000 2.292 136 C CB -0.837 27.051 27.740 0.245 0.000 2.633 136 C HN 1.057 nan 8.230 nan 0.000 0.620 137 A N 5.938 128.845 122.820 0.145 0.000 3.277 137 A HA 0.518 4.838 4.320 0.001 0.000 0.281 137 A C -2.999 174.590 177.584 0.008 0.000 1.179 137 A CA -0.635 51.481 52.037 0.131 0.000 0.879 137 A CB 0.234 19.351 19.000 0.195 0.000 1.374 137 A HN 0.700 nan 8.150 nan 0.000 0.590 138 P HA 0.383 nan 4.420 nan 0.000 0.282 138 P C -2.665 174.603 177.300 -0.053 0.000 1.262 138 P CA -1.086 61.930 63.100 -0.140 0.000 0.773 138 P CB 0.349 31.845 31.700 -0.339 0.000 0.879 139 P HA -0.018 nan 4.420 nan 0.000 0.261 139 P C 1.151 178.456 177.300 0.007 0.000 1.173 139 P CA 1.595 64.698 63.100 0.006 0.000 0.760 139 P CB 0.050 31.752 31.700 0.003 0.000 0.783 140 G N 2.967 111.785 108.800 0.030 0.000 2.253 140 G HA2 -0.288 3.672 3.960 0.001 0.000 0.251 140 G HA3 -0.288 3.672 3.960 0.001 0.000 0.251 140 G C 0.459 175.405 174.900 0.077 0.000 0.998 140 G CA 0.190 45.312 45.100 0.037 0.000 0.621 140 G HN 0.529 nan 8.290 nan 0.000 0.524 141 M N 0.916 120.577 119.600 0.101 0.000 3.470 141 M HA 0.262 4.742 4.480 0.001 0.000 0.454 141 M C 1.613 178.072 176.300 0.266 0.000 1.631 141 M CA -0.134 55.312 55.300 0.244 0.000 0.732 141 M CB 1.138 33.927 32.600 0.316 0.000 1.454 141 M HN 0.032 nan 8.290 nan 0.000 0.521 142 V N 1.924 121.940 119.914 0.169 0.000 2.220 142 V HA -0.160 3.961 4.120 0.001 0.000 0.246 142 V C -0.345 175.873 176.094 0.207 0.000 1.049 142 V CA 2.139 64.536 62.300 0.162 0.000 1.003 142 V CB -1.727 30.176 31.823 0.133 0.000 0.634 142 V HN 0.350 nan 8.190 nan 0.000 0.444 143 P HA -0.218 nan 4.420 nan 0.000 0.216 143 P C 1.476 178.924 177.300 0.248 0.000 1.150 143 P CA 1.846 65.033 63.100 0.145 0.000 0.837 143 P CB -0.218 31.523 31.700 0.069 0.000 0.786 144 W N 1.303 122.689 121.300 0.144 0.000 2.338 144 W HA -0.188 4.472 4.660 0.001 0.000 0.304 144 W C 2.508 179.156 176.519 0.216 0.000 1.212 144 W CA 1.704 59.159 57.345 0.182 0.000 1.264 144 W CB -1.328 28.318 29.460 0.311 0.000 1.142 144 W HN 0.109 nan 8.180 nan 0.000 0.512 145 H N -1.489 117.615 119.070 0.055 0.000 2.357 145 H HA -0.135 4.422 4.556 0.001 0.000 0.301 145 H C 2.192 177.493 175.328 -0.045 0.000 1.082 145 H CA 1.943 57.923 56.048 -0.113 0.000 1.342 145 H CB -0.437 29.340 29.762 0.025 0.000 1.389 145 H HN -0.009 nan 8.280 nan 0.000 0.511 146 V N 1.354 121.368 119.914 0.166 0.000 2.295 146 V HA -0.200 3.920 4.120 0.001 0.000 0.246 146 V C 2.635 178.758 176.094 0.048 0.000 1.049 146 V CA 1.749 64.098 62.300 0.082 0.000 1.024 146 V CB -0.507 31.311 31.823 -0.009 0.000 0.648 146 V HN 0.388 nan 8.190 nan 0.000 0.447 147 V N -2.934 117.032 119.914 0.086 0.000 3.630 147 V HA 0.145 4.266 4.120 0.001 0.000 0.273 147 V C 1.473 177.691 176.094 0.206 0.000 1.248 147 V CA 1.256 63.645 62.300 0.148 0.000 1.170 147 V CB -0.120 31.869 31.823 0.278 0.000 0.899 147 V HN 0.397 nan 8.190 nan 0.000 0.457 148 S N 0.851 116.589 115.700 0.063 0.000 2.572 148 S HA 0.508 4.978 4.470 0.001 0.000 0.228 148 S C 1.553 176.214 174.600 0.102 0.000 0.963 148 S CA 0.566 58.783 58.200 0.029 0.000 0.939 148 S CB 0.298 63.285 63.200 -0.354 0.000 0.804 148 S HN 1.298 nan 8.310 nan 0.000 0.480 149 G N 1.743 110.607 108.800 0.107 0.000 2.157 149 G HA2 -0.268 3.693 3.960 0.001 0.000 0.248 149 G HA3 -0.268 3.693 3.960 0.001 0.000 0.248 149 G C 0.202 175.119 174.900 0.028 0.000 0.979 149 G CA 0.123 45.262 45.100 0.065 0.000 0.650 149 G HN 0.499 nan 8.290 nan 0.000 0.529 150 M N 1.612 121.214 119.600 0.003 0.000 3.586 150 M HA 0.429 4.910 4.480 0.001 0.000 0.225 150 M C 0.277 176.753 176.300 0.293 0.000 1.428 150 M CA 0.136 55.439 55.300 0.006 0.000 1.613 150 M CB -0.618 31.879 32.600 -0.172 0.000 1.063 150 M HN 0.578 nan 8.290 nan 0.000 0.593 151 N N 0.129 119.002 118.700 0.288 0.000 2.710 151 N HA 0.876 5.616 4.740 0.001 0.000 0.257 151 N C -0.814 174.611 175.510 -0.142 0.000 1.327 151 N CA -0.846 52.288 53.050 0.139 0.000 0.861 151 N CB 1.335 39.848 38.487 0.043 0.000 1.532 151 N HN 0.198 nan 8.380 nan 0.000 0.499 152 G N -0.823 107.531 108.800 -0.743 0.000 2.793 152 G HA2 0.906 4.866 3.960 0.001 0.000 0.248 152 G HA3 0.906 4.866 3.960 0.001 0.000 0.248 152 G C -1.759 172.573 174.900 -0.947 0.000 1.198 152 G CA -0.255 44.338 45.100 -0.845 0.000 0.865 152 G HN 1.130 nan 8.290 nan 0.000 0.534 153 A N -1.080 121.237 122.820 -0.838 0.000 2.599 153 A HA 0.824 5.144 4.320 0.001 0.000 0.290 153 A C -1.196 176.310 177.584 -0.130 0.000 1.101 153 A CA -0.051 51.739 52.037 -0.412 0.000 0.674 153 A CB 1.104 19.868 19.000 -0.394 0.000 1.277 153 A HN 1.993 nan 8.150 nan 0.000 0.419 154 I N -2.015 118.581 120.570 0.044 0.000 3.042 154 I HA 0.865 5.035 4.170 0.001 0.000 0.310 154 I C -0.790 175.352 176.117 0.043 0.000 1.117 154 I CA -1.102 60.235 61.300 0.061 0.000 1.003 154 I CB 2.314 40.427 38.000 0.188 0.000 1.228 154 I HN 0.817 nan 8.210 nan 0.000 0.443 155 M N 4.641 124.238 119.600 -0.005 0.000 2.253 155 M HA 0.583 5.064 4.480 0.001 0.000 0.314 155 M C -1.944 174.393 176.300 0.062 0.000 1.019 155 M CA -0.673 54.643 55.300 0.028 0.000 0.932 155 M CB 1.910 34.477 32.600 -0.055 0.000 1.606 155 M HN 0.536 nan 8.290 nan 0.000 0.430 156 V N 6.792 126.811 119.914 0.174 0.000 2.277 156 V HA 0.336 4.457 4.120 0.001 0.000 0.269 156 V C -0.039 176.172 176.094 0.196 0.000 1.036 156 V CA -0.559 61.828 62.300 0.145 0.000 0.821 156 V CB 0.715 32.669 31.823 0.218 0.000 1.052 156 V HN 0.837 nan 8.190 nan 0.000 0.462 157 L N 6.985 128.198 121.223 -0.017 0.000 2.417 157 L HA 0.343 4.683 4.340 0.001 0.000 0.268 157 L C -2.077 174.831 176.870 0.062 0.000 1.158 157 L CA -1.513 53.291 54.840 -0.060 0.000 0.819 157 L CB 1.033 42.904 42.059 -0.313 0.000 1.112 157 L HN 0.362 nan 8.230 nan 0.000 0.458 158 P HA 0.085 nan 4.420 nan 0.000 0.272 158 P C -0.051 177.363 177.300 0.190 0.000 1.223 158 P CA -0.426 62.739 63.100 0.109 0.000 0.784 158 P CB 0.503 32.236 31.700 0.055 0.000 0.923 159 R N 2.337 122.930 120.500 0.155 0.000 2.152 159 R HA -0.133 4.207 4.340 0.001 0.000 0.232 159 R C 1.345 177.686 176.300 0.069 0.000 1.117 159 R CA 1.369 57.536 56.100 0.112 0.000 0.981 159 R CB -0.754 29.567 30.300 0.035 0.000 0.870 159 R HN 0.639 nan 8.270 nan 0.000 0.451 160 E N 0.706 120.962 120.200 0.092 0.000 2.437 160 E HA 0.132 4.482 4.350 0.001 0.000 0.189 160 E C 0.536 177.229 176.600 0.154 0.000 1.054 160 E CA 0.506 56.978 56.400 0.120 0.000 0.874 160 E CB -0.094 29.691 29.700 0.141 0.000 1.011 160 E HN 0.236 nan 8.360 nan 0.000 0.474 161 G N 1.100 109.952 108.800 0.087 0.000 2.741 161 G HA2 -0.251 3.710 3.960 0.001 0.000 0.222 161 G HA3 -0.251 3.710 3.960 0.001 0.000 0.222 161 G C -0.486 174.334 174.900 -0.133 0.000 1.364 161 G CA -0.227 44.848 45.100 -0.043 0.000 0.866 161 G HN 0.226 nan 8.290 nan 0.000 0.555 162 L N 0.438 121.479 121.223 -0.303 0.000 2.418 162 L HA 0.692 5.032 4.340 0.001 0.000 0.265 162 L C 0.556 177.159 176.870 -0.445 0.000 1.143 162 L CA -0.538 54.084 54.840 -0.362 0.000 0.809 162 L CB 1.203 43.032 42.059 -0.382 0.000 1.124 162 L HN 0.715 nan 8.230 nan 0.000 0.456 163 H N -1.374 117.638 119.070 -0.097 0.000 2.961 163 H HA 0.281 4.838 4.556 0.001 0.000 0.371 163 H C -0.945 174.368 175.328 -0.024 0.000 1.190 163 H CA -0.981 55.020 56.048 -0.078 0.000 1.138 163 H CB 1.364 31.099 29.762 -0.046 0.000 1.816 163 H HN 0.615 nan 8.280 nan 0.000 0.551 164 D N -0.028 120.334 120.400 -0.062 0.000 2.440 164 D HA 0.136 4.776 4.640 0.001 0.000 0.269 164 D C 1.609 177.929 176.300 0.033 0.000 1.249 164 D CA -0.216 53.695 54.000 -0.148 0.000 1.055 164 D CB -0.013 40.612 40.800 -0.290 0.000 1.104 164 D HN 0.639 nan 8.370 nan 0.000 0.561 165 G N -1.246 107.574 108.800 0.033 0.000 2.509 165 G HA2 -0.192 3.769 3.960 0.001 0.000 0.218 165 G HA3 -0.192 3.769 3.960 0.001 0.000 0.218 165 G C 0.966 175.890 174.900 0.039 0.000 1.124 165 G CA 0.394 45.524 45.100 0.050 0.000 0.776 165 G HN 0.368 nan 8.290 nan 0.000 0.547 166 K N -0.453 119.966 120.400 0.031 0.000 2.399 166 K HA 0.397 4.717 4.320 0.001 0.000 0.204 166 K C 1.404 178.017 176.600 0.021 0.000 1.023 166 K CA 0.436 56.736 56.287 0.021 0.000 1.127 166 K CB 0.679 33.189 32.500 0.017 0.000 0.856 166 K HN 0.205 nan 8.250 nan 0.000 0.514 167 G N 0.485 109.308 108.800 0.037 0.000 2.195 167 G HA2 -0.254 3.706 3.960 0.001 0.000 0.246 167 G HA3 -0.254 3.706 3.960 0.001 0.000 0.246 167 G C -0.228 174.760 174.900 0.146 0.000 0.984 167 G CA -0.283 44.846 45.100 0.048 0.000 0.633 167 G HN 0.101 nan 8.290 nan 0.000 0.525 168 K N 1.308 121.748 120.400 0.067 0.000 2.350 168 K HA 0.625 4.945 4.320 0.001 0.000 0.279 168 K C 0.832 177.399 176.600 -0.054 0.000 1.027 168 K CA 0.396 56.695 56.287 0.019 0.000 0.969 168 K CB 0.893 33.370 32.500 -0.039 0.000 0.954 168 K HN 0.814 nan 8.250 nan 0.000 0.474 169 A N 3.676 126.417 122.820 -0.131 0.000 2.498 169 A HA 0.279 4.599 4.320 0.001 0.000 0.239 169 A C -0.119 177.244 177.584 -0.368 0.000 1.068 169 A CA -0.153 51.639 52.037 -0.409 0.000 0.766 169 A CB -0.019 18.782 19.000 -0.331 0.000 1.003 169 A HN 0.641 nan 8.150 nan 0.000 0.497 170 L N 2.655 123.611 121.223 -0.445 0.000 2.377 170 L HA 0.357 4.698 4.340 0.001 0.000 0.270 170 L C -0.503 176.268 176.870 -0.165 0.000 0.991 170 L CA -0.216 54.335 54.840 -0.482 0.000 0.851 170 L CB 1.934 43.501 42.059 -0.819 0.000 1.218 170 L HN 0.718 nan 8.230 nan 0.000 0.420 171 T N 1.663 116.235 114.554 0.030 0.000 2.770 171 T HA 0.449 4.799 4.350 0.001 0.000 0.283 171 T C -0.519 174.309 174.700 0.214 0.000 0.988 171 T CA -0.440 61.668 62.100 0.014 0.000 0.957 171 T CB 0.605 69.416 68.868 -0.095 0.000 0.930 171 T HN 0.289 nan 8.240 nan 0.000 0.443 172 Y N 0.714 121.143 120.300 0.214 0.000 2.335 172 Y HA 0.553 5.103 4.550 0.001 0.000 0.323 172 Y C 0.682 176.565 175.900 -0.028 0.000 1.224 172 Y CA -1.245 56.855 58.100 0.000 0.000 1.241 172 Y CB 0.610 39.015 38.460 -0.092 0.000 1.235 172 Y HN 0.416 nan 8.280 nan 0.000 0.492 173 D N 0.819 121.298 120.400 0.131 0.000 2.262 173 D HA 0.065 4.706 4.640 0.001 0.000 0.212 173 D C -0.180 176.191 176.300 0.118 0.000 0.964 173 D CA 1.019 55.065 54.000 0.076 0.000 0.875 173 D CB 0.383 41.209 40.800 0.043 0.000 0.996 173 D HN 0.575 nan 8.370 nan 0.000 0.497 174 K N 0.172 120.649 120.400 0.129 0.000 2.477 174 K HA 0.615 4.935 4.320 0.001 0.000 0.255 174 K C -0.948 175.588 176.600 -0.106 0.000 0.952 174 K CA -0.676 55.614 56.287 0.005 0.000 0.826 174 K CB 3.304 35.766 32.500 -0.064 0.000 1.331 174 K HN -0.124 nan 8.250 nan 0.000 0.437 175 I N 1.606 122.013 120.570 -0.272 0.000 2.569 175 I HA 0.425 4.595 4.170 0.001 0.000 0.290 175 I C -1.837 174.050 176.117 -0.383 0.000 1.088 175 I CA -0.748 60.347 61.300 -0.341 0.000 1.047 175 I CB 1.261 39.049 38.000 -0.353 0.000 1.237 175 I HN 0.566 nan 8.210 nan 0.000 0.421 176 Y N 6.238 126.528 120.300 -0.017 0.000 2.499 176 Y HA 0.435 4.985 4.550 0.001 0.000 0.347 176 Y C -1.124 174.781 175.900 0.008 0.000 0.987 176 Y CA -0.590 57.491 58.100 -0.032 0.000 1.044 176 Y CB 1.833 40.245 38.460 -0.081 0.000 1.245 176 Y HN 0.418 nan 8.280 nan 0.000 0.461 177 Y N 2.561 122.872 120.300 0.018 0.000 2.345 177 Y HA 0.662 5.213 4.550 0.001 0.000 0.331 177 Y C -1.528 174.279 175.900 -0.155 0.000 0.959 177 Y CA -1.870 56.192 58.100 -0.063 0.000 1.204 177 Y CB 0.733 39.160 38.460 -0.054 0.000 1.135 177 Y HN 0.351 nan 8.280 nan 0.000 0.477 178 V N 6.347 125.982 119.914 -0.465 0.000 2.333 178 V HA 0.562 4.682 4.120 0.001 0.000 0.274 178 V C 0.538 176.054 176.094 -0.963 0.000 1.028 178 V CA -0.401 61.431 62.300 -0.781 0.000 0.851 178 V CB 1.104 32.439 31.823 -0.814 0.000 1.000 178 V HN 0.980 nan 8.190 nan 0.000 0.456 179 G N 3.600 111.828 108.800 -0.954 0.000 2.319 179 G HA2 0.537 4.498 3.960 0.001 0.000 0.308 179 G HA3 0.537 4.498 3.960 0.001 0.000 0.308 179 G C -0.521 174.201 174.900 -0.297 0.000 1.117 179 G CA -0.332 44.404 45.100 -0.606 0.000 0.903 179 G HN 0.724 nan 8.290 nan 0.000 0.436 180 E N 1.456 121.568 120.200 -0.146 0.000 2.175 180 E HA 0.440 4.791 4.350 0.001 0.000 0.278 180 E C -0.709 175.847 176.600 -0.073 0.000 0.969 180 E CA -0.684 55.760 56.400 0.074 0.000 0.796 180 E CB 1.252 31.140 29.700 0.313 0.000 1.104 180 E HN 0.341 nan 8.360 nan 0.000 0.395 181 Q N 3.511 123.197 119.800 -0.191 0.000 2.321 181 Q HA 0.212 4.553 4.340 0.001 0.000 0.270 181 Q C -1.794 173.899 176.000 -0.513 0.000 1.032 181 Q CA -0.831 54.721 55.803 -0.418 0.000 0.784 181 Q CB 1.367 29.681 28.738 -0.707 0.000 1.264 181 Q HN 0.556 nan 8.270 nan 0.000 0.448 182 D N 3.293 123.461 120.400 -0.388 0.000 2.249 182 D HA 0.306 4.946 4.640 0.001 0.000 0.246 182 D C -0.813 175.237 176.300 -0.417 0.000 1.114 182 D CA -0.146 53.651 54.000 -0.338 0.000 0.854 182 D CB 0.449 41.176 40.800 -0.121 0.000 1.132 182 D HN 0.210 nan 8.370 nan 0.000 0.461 183 F N 1.026 120.785 119.950 -0.319 0.000 2.492 183 F HA 0.353 4.880 4.527 0.001 0.000 0.327 183 F C -0.424 175.074 175.800 -0.504 0.000 1.079 183 F CA -1.150 56.707 58.000 -0.239 0.000 0.967 183 F CB 1.536 40.424 39.000 -0.186 0.000 1.169 183 F HN 0.196 nan 8.300 nan 0.000 0.472 184 Y N 1.781 122.253 120.300 0.286 0.000 2.787 184 Y HA 0.472 5.023 4.550 0.001 0.000 0.352 184 Y C -0.569 175.443 175.900 0.187 0.000 1.027 184 Y CA -0.994 57.229 58.100 0.205 0.000 1.219 184 Y CB 0.857 39.409 38.460 0.153 0.000 1.110 184 Y HN 0.144 nan 8.280 nan 0.000 0.614 185 V N 4.127 124.193 119.914 0.254 0.000 2.406 185 V HA 0.301 4.422 4.120 0.001 0.000 0.272 185 V C -2.124 174.201 176.094 0.385 0.000 1.043 185 V CA -2.297 60.149 62.300 0.243 0.000 0.915 185 V CB 0.910 32.743 31.823 0.016 0.000 0.988 185 V HN 0.398 nan 8.190 nan 0.000 0.466 186 P HA 0.255 nan 4.420 nan 0.000 0.267 186 P C -0.376 177.098 177.300 0.289 0.000 1.200 186 P CA 0.044 63.319 63.100 0.292 0.000 0.772 186 P CB 0.567 32.455 31.700 0.313 0.000 0.855 187 R N 1.318 121.904 120.500 0.144 0.000 2.854 187 R HA 0.421 4.761 4.340 0.001 0.000 0.271 187 R C -0.104 176.196 176.300 0.000 0.000 0.996 187 R CA -0.804 55.297 56.100 0.002 0.000 0.961 187 R CB 1.123 31.341 30.300 -0.137 0.000 1.182 187 R HN 0.489 nan 8.270 nan 0.000 0.479 188 D N -0.124 120.253 120.400 -0.037 0.000 2.506 188 D HA 0.036 4.676 4.640 0.001 0.000 0.272 188 D C 0.434 176.711 176.300 -0.038 0.000 1.214 188 D CA -0.509 53.475 54.000 -0.027 0.000 1.067 188 D CB 0.506 41.285 40.800 -0.034 0.000 1.117 188 D HN 0.295 nan 8.370 nan 0.000 0.578 189 E N -0.718 119.466 120.200 -0.028 0.000 2.396 189 E HA -0.163 4.187 4.350 0.001 0.000 0.200 189 E C 0.223 176.800 176.600 -0.037 0.000 1.023 189 E CA 0.834 57.218 56.400 -0.027 0.000 0.857 189 E CB -0.615 29.073 29.700 -0.019 0.000 0.775 189 E HN 0.522 nan 8.360 nan 0.000 0.525 190 N N -0.802 117.869 118.700 -0.048 0.000 2.275 190 N HA 0.193 4.934 4.740 0.001 0.000 0.236 190 N C 0.598 176.061 175.510 -0.079 0.000 1.154 190 N CA 0.321 53.339 53.050 -0.053 0.000 0.866 190 N CB 1.310 39.771 38.487 -0.043 0.000 1.093 190 N HN 0.135 nan 8.380 nan 0.000 0.515 191 G N 1.358 110.096 108.800 -0.103 0.000 2.155 191 G HA2 -0.347 3.613 3.960 0.001 0.000 0.257 191 G HA3 -0.347 3.613 3.960 0.001 0.000 0.257 191 G C 0.109 174.851 174.900 -0.264 0.000 0.983 191 G CA 0.210 45.209 45.100 -0.168 0.000 0.676 191 G HN 0.380 nan 8.290 nan 0.000 0.528 192 K N 0.081 120.364 120.400 -0.194 0.000 2.143 192 K HA 0.520 4.840 4.320 0.001 0.000 0.272 192 K C -0.032 176.456 176.600 -0.187 0.000 1.001 192 K CA -0.862 55.314 56.287 -0.185 0.000 0.915 192 K CB 0.471 32.926 32.500 -0.074 0.000 1.047 192 K HN 0.141 nan 8.250 nan 0.000 0.458 193 Y N 2.898 123.213 120.300 0.025 0.000 2.526 193 Y HA 0.020 4.571 4.550 0.001 0.000 0.330 193 Y C 0.628 176.532 175.900 0.006 0.000 1.156 193 Y CA 0.118 58.243 58.100 0.042 0.000 1.419 193 Y CB 0.684 39.182 38.460 0.063 0.000 1.250 193 Y HN 0.350 nan 8.280 nan 0.000 0.540 194 K N 3.771 124.273 120.400 0.171 0.000 2.154 194 K HA 0.347 4.668 4.320 0.001 0.000 0.264 194 K C -0.601 175.948 176.600 -0.085 0.000 1.008 194 K CA -0.723 55.541 56.287 -0.037 0.000 0.937 194 K CB 0.836 33.256 32.500 -0.132 0.000 1.002 194 K HN 0.524 nan 8.250 nan 0.000 0.469 195 K N 1.613 121.840 120.400 -0.289 0.000 2.328 195 K HA 0.421 4.741 4.320 0.001 0.000 0.246 195 K C -1.237 175.122 176.600 -0.401 0.000 0.955 195 K CA -0.757 55.437 56.287 -0.155 0.000 0.817 195 K CB 1.383 33.853 32.500 -0.051 0.000 1.208 195 K HN 0.402 nan 8.250 nan 0.000 0.432 196 Y N -0.143 120.262 120.300 0.175 0.000 2.581 196 Y HA 0.183 4.734 4.550 0.001 0.000 0.345 196 Y C 0.310 176.350 175.900 0.233 0.000 1.036 196 Y CA -0.849 57.342 58.100 0.151 0.000 1.042 196 Y CB 2.006 40.499 38.460 0.055 0.000 1.289 196 Y HN 0.587 nan 8.280 nan 0.000 0.471 197 E N 0.725 121.085 120.200 0.268 0.000 2.476 197 E HA 0.526 4.877 4.350 0.001 0.000 0.196 197 E C -0.651 176.053 176.600 0.173 0.000 1.029 197 E CA -0.075 56.453 56.400 0.213 0.000 0.896 197 E CB 0.950 30.723 29.700 0.120 0.000 1.012 197 E HN 0.503 nan 8.360 nan 0.000 0.475 198 A N 0.415 123.253 122.820 0.029 0.000 2.566 198 A HA 0.459 4.779 4.320 0.001 0.000 0.297 198 A C -2.420 174.903 177.584 -0.435 0.000 1.059 198 A CA -1.356 50.624 52.037 -0.094 0.000 0.691 198 A CB 1.138 20.136 19.000 -0.004 0.000 1.282 198 A HN -0.150 nan 8.150 nan 0.000 0.401 199 P HA -0.099 nan 4.420 nan 0.000 0.215 199 P C 1.716 179.067 177.300 0.085 0.000 1.157 199 P CA 2.260 65.227 63.100 -0.223 0.000 0.868 199 P CB 0.250 31.945 31.700 -0.008 0.000 0.788 200 G N -0.410 108.460 108.800 0.117 0.000 2.448 200 G HA2 -0.235 3.726 3.960 0.001 0.000 0.219 200 G HA3 -0.235 3.726 3.960 0.001 0.000 0.219 200 G C 1.075 175.962 174.900 -0.021 0.000 1.127 200 G CA 0.742 45.897 45.100 0.091 0.000 0.766 200 G HN 0.179 nan 8.290 nan 0.000 0.552 201 D N 0.845 121.212 120.400 -0.055 0.000 2.178 201 D HA 0.009 4.650 4.640 0.001 0.000 0.201 201 D C 2.529 178.722 176.300 -0.179 0.000 0.980 201 D CA 1.134 55.119 54.000 -0.026 0.000 0.842 201 D CB -0.146 40.716 40.800 0.103 0.000 0.948 201 D HN 0.359 nan 8.370 nan 0.000 0.472 202 A N -0.808 121.713 122.820 -0.499 0.000 2.275 202 A HA 0.026 4.346 4.320 0.001 0.000 0.212 202 A C 1.719 179.110 177.584 -0.323 0.000 1.201 202 A CA -0.176 51.338 52.037 -0.872 0.000 0.843 202 A CB -0.538 17.681 19.000 -1.301 0.000 0.873 202 A HN 0.245 nan 8.150 nan 0.000 0.492 203 Y N 0.952 121.036 120.300 -0.361 0.000 2.014 203 Y HA -0.334 4.216 4.550 0.001 0.000 0.272 203 Y C 2.307 177.959 175.900 -0.414 0.000 1.164 203 Y CA 2.612 60.338 58.100 -0.624 0.000 1.114 203 Y CB -0.199 37.718 38.460 -0.904 0.000 0.961 203 Y HN 0.470 nan 8.280 nan 0.000 0.489 204 E N -0.285 119.755 120.200 -0.267 0.000 2.070 204 E HA -0.272 4.078 4.350 0.001 0.000 0.197 204 E C 1.763 178.236 176.600 -0.213 0.000 1.004 204 E CA 1.750 58.003 56.400 -0.245 0.000 0.805 204 E CB -0.191 29.475 29.700 -0.056 0.000 0.744 204 E HN 0.560 nan 8.360 nan 0.000 0.451 205 D N -0.552 119.777 120.400 -0.118 0.000 2.144 205 D HA -0.112 4.528 4.640 0.001 0.000 0.199 205 D C 1.916 178.191 176.300 -0.043 0.000 0.984 205 D CA 1.462 55.448 54.000 -0.023 0.000 0.834 205 D CB -0.446 40.422 40.800 0.114 0.000 0.955 205 D HN 0.182 nan 8.370 nan 0.000 0.465 206 T N 0.300 114.787 114.554 -0.112 0.000 2.777 206 T HA -0.067 4.283 4.350 0.001 0.000 0.266 206 T C 2.232 176.861 174.700 -0.119 0.000 1.040 206 T CA 0.533 62.612 62.100 -0.035 0.000 1.141 206 T CB -0.239 68.660 68.868 0.053 0.000 0.868 206 T HN -0.027 nan 8.240 nan 0.000 0.444 207 V N 1.697 121.406 119.914 -0.342 0.000 2.407 207 V HA -0.175 3.945 4.120 0.001 0.000 0.248 207 V C 2.485 178.469 176.094 -0.184 0.000 1.055 207 V CA 1.621 63.714 62.300 -0.345 0.000 1.049 207 V CB -0.528 30.962 31.823 -0.556 0.000 0.662 207 V HN 0.458 nan 8.190 nan 0.000 0.455 208 K N -0.054 120.267 120.400 -0.131 0.000 2.097 208 K HA -0.147 4.173 4.320 0.001 0.000 0.206 208 K C 1.963 178.558 176.600 -0.008 0.000 1.049 208 K CA 1.553 57.804 56.287 -0.059 0.000 0.933 208 K CB -0.072 32.409 32.500 -0.031 0.000 0.717 208 K HN 0.365 nan 8.250 nan 0.000 0.442 209 V N 1.259 121.194 119.914 0.035 0.000 2.379 209 V HA -0.215 3.905 4.120 0.001 0.000 0.245 209 V C 2.309 178.474 176.094 0.117 0.000 1.044 209 V CA 1.642 64.020 62.300 0.131 0.000 1.036 209 V CB -0.373 31.593 31.823 0.239 0.000 0.664 209 V HN 0.352 nan 8.190 nan 0.000 0.453 210 M N -0.392 119.170 119.600 -0.063 0.000 2.106 210 M HA -0.216 4.264 4.480 0.001 0.000 0.259 210 M C 2.373 178.539 176.300 -0.223 0.000 1.068 210 M CA 1.932 56.977 55.300 -0.425 0.000 1.100 210 M CB -0.533 31.807 32.600 -0.433 0.000 1.351 210 M HN 0.173 nan 8.290 nan 0.000 0.404 211 R N -0.219 120.213 120.500 -0.114 0.000 2.241 211 R HA -0.110 4.230 4.340 0.001 0.000 0.224 211 R C 2.154 178.446 176.300 -0.013 0.000 1.101 211 R CA 1.738 57.800 56.100 -0.063 0.000 0.995 211 R CB -0.782 29.487 30.300 -0.052 0.000 0.870 211 R HN 0.561 nan 8.270 nan 0.000 0.463 212 T N -1.623 112.946 114.554 0.026 0.000 3.085 212 T HA 0.051 4.401 4.350 0.001 0.000 0.263 212 T C 1.160 175.910 174.700 0.084 0.000 1.127 212 T CA 0.253 62.389 62.100 0.060 0.000 1.103 212 T CB -0.174 68.748 68.868 0.090 0.000 0.921 212 T HN 0.303 nan 8.240 nan 0.000 0.510 213 L N 0.196 121.474 121.223 0.091 0.000 4.179 213 L HA -0.145 4.195 4.340 0.001 0.000 0.418 213 L C -0.453 176.550 176.870 0.222 0.000 1.168 213 L CA 0.674 55.594 54.840 0.133 0.000 0.972 213 L CB -2.846 39.258 42.059 0.074 0.000 2.005 213 L HN 0.389 nan 8.230 nan 0.000 0.935 214 T N 0.804 115.520 114.554 0.271 0.000 2.912 214 T HA 0.417 4.767 4.350 0.001 0.000 0.326 214 T C -2.077 172.713 174.700 0.150 0.000 1.080 214 T CA -1.002 61.205 62.100 0.178 0.000 1.000 214 T CB 1.770 70.702 68.868 0.107 0.000 1.008 214 T HN 0.007 nan 8.240 nan 0.000 0.473 215 P HA 0.122 nan 4.420 nan 0.000 0.272 215 P C 1.023 178.212 177.300 -0.185 0.000 1.223 215 P CA -0.222 62.594 63.100 -0.474 0.000 0.784 215 P CB 0.847 32.203 31.700 -0.573 0.000 0.923 216 T N -1.383 113.102 114.554 -0.114 0.000 3.035 216 T HA 0.032 4.383 4.350 0.001 0.000 0.259 216 T C 0.261 174.831 174.700 -0.217 0.000 1.078 216 T CA 0.813 62.911 62.100 -0.003 0.000 1.132 216 T CB -0.491 68.532 68.868 0.258 0.000 0.900 216 T HN 0.516 nan 8.240 nan 0.000 0.480 217 H N -0.754 118.240 119.070 -0.127 0.000 2.930 217 H HA 0.720 5.277 4.556 0.001 0.000 0.371 217 H C -1.494 173.733 175.328 -0.169 0.000 1.169 217 H CA -0.892 55.092 56.048 -0.106 0.000 1.157 217 H CB 2.280 32.028 29.762 -0.024 0.000 1.789 217 H HN 0.020 nan 8.280 nan 0.000 0.547 218 V N 3.133 122.996 119.914 -0.085 0.000 2.488 218 V HA 0.517 4.638 4.120 0.001 0.000 0.293 218 V C -0.567 175.363 176.094 -0.273 0.000 1.027 218 V CA -0.736 61.444 62.300 -0.201 0.000 0.862 218 V CB 1.324 33.020 31.823 -0.212 0.000 1.008 218 V HN 0.697 nan 8.190 nan 0.000 0.428 219 V N 1.192 120.940 119.914 -0.277 0.000 3.141 219 V HA 0.794 4.915 4.120 0.001 0.000 0.312 219 V C -1.260 174.699 176.094 -0.226 0.000 1.157 219 V CA -0.872 61.242 62.300 -0.311 0.000 1.041 219 V CB 2.550 34.314 31.823 -0.100 0.000 1.071 219 V HN 0.402 nan 8.190 nan 0.000 0.441 220 F N 0.837 120.696 119.950 -0.151 0.000 2.450 220 F HA 0.574 5.101 4.527 0.001 0.000 0.332 220 F C 1.242 176.929 175.800 -0.189 0.000 1.093 220 F CA -0.824 57.056 58.000 -0.199 0.000 1.003 220 F CB 0.674 39.559 39.000 -0.192 0.000 1.151 220 F HN 0.916 nan 8.300 nan 0.000 0.474 221 N N 1.302 119.983 118.700 -0.031 0.000 2.710 221 N HA -0.247 4.493 4.740 0.001 0.000 0.249 221 N C 1.052 176.548 175.510 -0.025 0.000 1.059 221 N CA 0.600 53.599 53.050 -0.085 0.000 0.720 221 N CB -0.659 37.762 38.487 -0.110 0.000 0.983 221 N HN 1.164 nan 8.380 nan 0.000 0.544 222 G N -1.958 106.846 108.800 0.007 0.000 2.184 222 G HA2 -0.100 3.860 3.960 0.001 0.000 0.264 222 G HA3 -0.100 3.860 3.960 0.001 0.000 0.264 222 G C 0.008 174.986 174.900 0.130 0.000 0.975 222 G CA 0.751 45.918 45.100 0.112 0.000 0.642 222 G HN 1.326 nan 8.290 nan 0.000 0.536 223 A N -1.514 121.332 122.820 0.043 0.000 2.605 223 A HA 0.744 5.064 4.320 0.001 0.000 0.294 223 A C -0.161 177.403 177.584 -0.034 0.000 1.062 223 A CA 0.090 52.130 52.037 0.004 0.000 0.682 223 A CB 1.020 20.002 19.000 -0.029 0.000 1.278 223 A HN 1.445 nan 8.150 nan 0.000 0.410 224 V N 1.489 121.383 119.914 -0.033 0.000 2.694 224 V HA 0.368 4.488 4.120 0.001 0.000 0.306 224 V C 1.766 177.819 176.094 -0.068 0.000 1.054 224 V CA 2.055 64.319 62.300 -0.059 0.000 1.161 224 V CB 0.536 32.346 31.823 -0.021 0.000 0.916 224 V HN 2.488 nan 8.190 nan 0.000 0.490 225 G N 3.626 112.367 108.800 -0.099 0.000 2.175 225 G HA2 -0.287 3.673 3.960 0.001 0.000 0.265 225 G HA3 -0.287 3.673 3.960 0.001 0.000 0.265 225 G C 1.055 175.896 174.900 -0.099 0.000 0.979 225 G CA 0.789 45.824 45.100 -0.107 0.000 0.663 225 G HN 1.421 nan 8.290 nan 0.000 0.533 226 A N -0.122 122.652 122.820 -0.078 0.000 1.859 226 A HA 0.109 4.429 4.320 0.001 0.000 0.217 226 A C 1.884 179.409 177.584 -0.098 0.000 1.198 226 A CA 1.649 53.644 52.037 -0.069 0.000 0.629 226 A CB -0.295 18.675 19.000 -0.050 0.000 0.830 226 A HN 0.971 nan 8.150 nan 0.000 0.446 227 L N 1.316 122.471 121.223 -0.114 0.000 2.998 227 L HA 0.193 4.533 4.340 0.001 0.000 0.234 227 L C 0.357 177.095 176.870 -0.219 0.000 1.350 227 L CA 0.012 54.743 54.840 -0.183 0.000 1.202 227 L CB -1.101 40.830 42.059 -0.213 0.000 1.583 227 L HN 0.563 nan 8.230 nan 0.000 0.456 228 T N -4.440 109.995 114.554 -0.198 0.000 2.865 228 T HA 0.754 5.105 4.350 0.001 0.000 0.294 228 T C 0.678 175.336 174.700 -0.071 0.000 1.119 228 T CA 0.020 61.987 62.100 -0.222 0.000 1.007 228 T CB 2.548 71.187 68.868 -0.382 0.000 1.225 228 T HN 0.333 nan 8.240 nan 0.000 0.515 229 G N 2.411 111.224 108.800 0.021 0.000 2.629 229 G HA2 -0.408 3.553 3.960 0.001 0.000 0.313 229 G HA3 -0.408 3.553 3.960 0.001 0.000 0.313 229 G C 0.798 175.710 174.900 0.020 0.000 1.217 229 G CA 1.121 46.242 45.100 0.036 0.000 0.994 229 G HN 1.318 nan 8.290 nan 0.000 0.549 230 D N 0.843 121.253 120.400 0.016 0.000 2.311 230 D HA -0.076 4.564 4.640 0.001 0.000 0.212 230 D C 1.625 177.937 176.300 0.020 0.000 0.972 230 D CA 1.680 55.695 54.000 0.024 0.000 0.887 230 D CB -0.150 40.666 40.800 0.025 0.000 0.915 230 D HN 0.612 nan 8.370 nan 0.000 0.497 231 K N -0.051 120.337 120.400 -0.020 0.000 2.478 231 K HA 0.380 4.701 4.320 0.001 0.000 0.205 231 K C 0.145 176.654 176.600 -0.151 0.000 1.033 231 K CA -0.326 55.922 56.287 -0.065 0.000 1.091 231 K CB 1.408 33.859 32.500 -0.083 0.000 0.844 231 K HN 0.084 nan 8.250 nan 0.000 0.507 232 A N 1.373 124.127 122.820 -0.110 0.000 2.462 232 A HA 0.266 4.587 4.320 0.001 0.000 0.243 232 A C 0.258 177.668 177.584 -0.291 0.000 1.076 232 A CA -0.108 51.827 52.037 -0.170 0.000 0.773 232 A CB 0.083 19.073 19.000 -0.017 0.000 1.010 232 A HN 0.232 nan 8.150 nan 0.000 0.493 233 M N 1.749 120.978 119.600 -0.618 0.000 2.241 233 M HA 0.342 4.822 4.480 0.001 0.000 0.335 233 M C 0.712 176.816 176.300 -0.326 0.000 1.122 233 M CA 0.211 54.993 55.300 -0.864 0.000 1.164 233 M CB 1.008 32.426 32.600 -1.970 0.000 1.459 233 M HN 0.856 nan 8.290 nan 0.000 0.461 234 T N -0.429 114.134 114.554 0.015 0.000 2.924 234 T HA 0.963 5.314 4.350 0.001 0.000 0.291 234 T C -0.728 174.101 174.700 0.216 0.000 1.045 234 T CA -0.813 61.370 62.100 0.138 0.000 1.015 234 T CB 2.109 71.058 68.868 0.136 0.000 1.103 234 T HN 0.906 nan 8.240 nan 0.000 0.496 235 A N 0.323 123.159 122.820 0.028 0.000 2.511 235 A HA 0.957 5.278 4.320 0.001 0.000 0.293 235 A C -1.374 176.144 177.584 -0.111 0.000 1.098 235 A CA -0.666 51.339 52.037 -0.053 0.000 0.643 235 A CB 0.659 19.504 19.000 -0.259 0.000 1.302 235 A HN 1.890 nan 8.150 nan 0.000 0.446 236 A N -0.609 122.169 122.820 -0.069 0.000 2.515 236 A HA 0.710 5.031 4.320 0.001 0.000 0.296 236 A C -0.562 177.036 177.584 0.023 0.000 1.094 236 A CA -0.443 51.583 52.037 -0.018 0.000 0.718 236 A CB 0.975 19.989 19.000 0.023 0.000 1.307 236 A HN 1.750 nan 8.150 nan 0.000 0.408 237 V N 1.400 121.348 119.914 0.056 0.000 2.617 237 V HA 0.373 4.493 4.120 0.001 0.000 0.304 237 V C 1.616 177.747 176.094 0.062 0.000 1.040 237 V CA 2.279 64.633 62.300 0.089 0.000 1.149 237 V CB 0.279 32.148 31.823 0.077 0.000 0.914 237 V HN 2.213 nan 8.190 nan 0.000 0.487 238 G N 3.627 112.458 108.800 0.053 0.000 2.234 238 G HA2 -0.191 3.769 3.960 0.001 0.000 0.235 238 G HA3 -0.191 3.769 3.960 0.001 0.000 0.235 238 G C 0.109 175.025 174.900 0.027 0.000 0.997 238 G CA 0.092 45.206 45.100 0.023 0.000 0.623 238 G HN 0.649 nan 8.290 nan 0.000 0.514 239 E N 1.053 121.289 120.200 0.059 0.000 2.354 239 E HA 0.430 4.781 4.350 0.001 0.000 0.269 239 E C -0.055 176.564 176.600 0.031 0.000 1.036 239 E CA -0.121 56.315 56.400 0.060 0.000 0.876 239 E CB 0.669 30.420 29.700 0.086 0.000 1.009 239 E HN 0.302 nan 8.360 nan 0.000 0.416 240 K N 1.817 122.197 120.400 -0.034 0.000 2.211 240 K HA 0.387 4.707 4.320 0.001 0.000 0.275 240 K C -0.957 175.494 176.600 -0.248 0.000 1.024 240 K CA -0.485 55.669 56.287 -0.222 0.000 0.887 240 K CB 1.484 33.889 32.500 -0.157 0.000 1.084 240 K HN 0.150 nan 8.250 nan 0.000 0.463 241 V N 4.094 123.801 119.914 -0.346 0.000 2.656 241 V HA 0.328 4.449 4.120 0.001 0.000 0.307 241 V C -1.005 174.919 176.094 -0.285 0.000 1.051 241 V CA -1.047 61.154 62.300 -0.166 0.000 0.893 241 V CB 1.773 33.678 31.823 0.137 0.000 0.999 241 V HN 0.562 nan 8.190 nan 0.000 0.426 242 L N 6.014 127.084 121.223 -0.256 0.000 2.272 242 L HA 0.643 4.983 4.340 0.001 0.000 0.289 242 L C -0.609 176.242 176.870 -0.032 0.000 1.032 242 L CA 0.207 54.939 54.840 -0.180 0.000 0.810 242 L CB 1.029 42.810 42.059 -0.464 0.000 1.205 242 L HN 0.557 nan 8.230 nan 0.000 0.422 243 I N 6.163 126.794 120.570 0.101 0.000 2.359 243 I HA 0.318 4.489 4.170 0.001 0.000 0.284 243 I C -0.572 175.680 176.117 0.224 0.000 1.018 243 I CA -0.759 60.641 61.300 0.167 0.000 1.173 243 I CB 1.512 39.609 38.000 0.161 0.000 1.326 243 I HN 0.243 nan 8.210 nan 0.000 0.462 244 V N 5.813 125.848 119.914 0.201 0.000 2.509 244 V HA 0.279 4.399 4.120 0.001 0.000 0.284 244 V C -0.432 175.872 176.094 0.349 0.000 1.047 244 V CA -0.374 62.076 62.300 0.249 0.000 0.952 244 V CB 1.262 33.178 31.823 0.155 0.000 0.988 244 V HN 0.657 nan 8.190 nan 0.000 0.469 245 H N 2.487 121.708 119.070 0.253 0.000 2.759 245 H HA 0.670 5.227 4.556 0.001 0.000 0.354 245 H C -0.389 175.045 175.328 0.177 0.000 1.074 245 H CA -0.181 55.986 56.048 0.199 0.000 1.226 245 H CB 1.700 31.607 29.762 0.242 0.000 1.648 245 H HN 0.808 nan 8.280 nan 0.000 0.529 246 S N 4.424 120.311 115.700 0.310 0.000 2.632 246 S HA 0.498 4.969 4.470 0.001 0.000 0.289 246 S C -1.256 173.443 174.600 0.166 0.000 1.115 246 S CA -0.944 57.395 58.200 0.230 0.000 0.889 246 S CB 2.541 65.857 63.200 0.194 0.000 1.116 246 S HN 0.596 nan 8.310 nan 0.000 0.486 247 Q N 0.271 120.124 119.800 0.088 0.000 2.444 247 Q HA 0.472 4.812 4.340 0.001 0.000 0.239 247 Q C -0.039 175.959 176.000 -0.003 0.000 0.853 247 Q CA -0.250 55.574 55.803 0.035 0.000 0.856 247 Q CB 1.575 30.334 28.738 0.036 0.000 1.413 247 Q HN 0.991 nan 8.270 nan 0.000 0.437 248 A N 3.058 125.856 122.820 -0.037 0.000 2.167 248 A HA -0.021 4.300 4.320 0.001 0.000 0.214 248 A C 1.153 178.689 177.584 -0.080 0.000 1.151 248 A CA 1.578 53.571 52.037 -0.074 0.000 0.735 248 A CB 0.132 19.059 19.000 -0.121 0.000 0.802 248 A HN 0.622 nan 8.150 nan 0.000 0.467 249 N N -1.940 116.735 118.700 -0.042 0.000 2.166 249 N HA 0.144 4.884 4.740 0.001 0.000 0.222 249 N C 0.070 175.590 175.510 0.016 0.000 1.282 249 N CA -0.044 52.995 53.050 -0.019 0.000 0.890 249 N CB 0.564 39.050 38.487 -0.002 0.000 1.114 249 N HN 0.330 nan 8.380 nan 0.000 0.494 250 R N 0.156 120.662 120.500 0.010 0.000 2.668 250 R HA 0.266 4.606 4.340 0.001 0.000 0.272 250 R C -1.487 174.797 176.300 -0.027 0.000 1.019 250 R CA -0.630 55.481 56.100 0.019 0.000 0.894 250 R CB 0.929 31.259 30.300 0.050 0.000 1.228 250 R HN 0.013 nan 8.270 nan 0.000 0.460 251 D N 1.125 121.505 120.400 -0.032 0.000 2.419 251 D HA 0.114 4.755 4.640 0.001 0.000 0.236 251 D C -0.164 176.033 176.300 -0.173 0.000 1.165 251 D CA 0.790 54.694 54.000 -0.161 0.000 0.882 251 D CB 1.411 42.208 40.800 -0.006 0.000 1.201 251 D HN 0.425 nan 8.370 nan 0.000 0.443 252 T N -0.466 113.875 114.554 -0.355 0.000 2.864 252 T HA 0.592 4.942 4.350 0.001 0.000 0.299 252 T C -1.489 173.016 174.700 -0.326 0.000 1.166 252 T CA -0.995 60.962 62.100 -0.238 0.000 1.007 252 T CB 1.046 69.818 68.868 -0.159 0.000 1.219 252 T HN 0.523 nan 8.240 nan 0.000 0.506 253 R N 1.921 122.294 120.500 -0.212 0.000 2.734 253 R HA 0.402 4.743 4.340 0.001 0.000 0.268 253 R C -3.219 172.843 176.300 -0.398 0.000 1.785 253 R CA -1.774 54.219 56.100 -0.178 0.000 1.461 253 R CB 0.728 31.066 30.300 0.063 0.000 1.308 253 R HN 0.315 nan 8.270 nan 0.000 0.586 254 P HA 0.010 nan 4.420 nan 0.000 0.269 254 P C -1.062 175.464 177.300 -1.290 0.000 1.209 254 P CA 0.176 62.623 63.100 -1.090 0.000 0.776 254 P CB 0.418 31.394 31.700 -1.206 0.000 0.876 255 H N 1.354 119.809 119.070 -1.025 0.000 3.026 255 H HA 0.491 5.048 4.556 0.001 0.000 0.352 255 H C -1.821 173.340 175.328 -0.278 0.000 1.090 255 H CA -0.850 54.824 56.048 -0.623 0.000 1.268 255 H CB 0.685 30.348 29.762 -0.165 0.000 1.816 255 H HN 0.174 nan 8.280 nan 0.000 0.518 256 L N 6.625 127.585 121.223 -0.438 0.000 2.259 256 L HA 0.388 4.729 4.340 0.001 0.000 0.288 256 L C -0.996 175.778 176.870 -0.160 0.000 1.051 256 L CA -0.498 54.339 54.840 -0.006 0.000 0.824 256 L CB 0.605 42.669 42.059 0.009 0.000 1.206 256 L HN 0.550 nan 8.230 nan 0.000 0.429 257 V N 6.409 126.452 119.914 0.216 0.000 2.425 257 V HA 0.414 4.535 4.120 0.001 0.000 0.276 257 V C 1.376 177.580 176.094 0.182 0.000 1.017 257 V CA 0.805 63.280 62.300 0.291 0.000 1.062 257 V CB -0.149 31.876 31.823 0.336 0.000 0.997 257 V HN 1.076 nan 8.190 nan 0.000 0.476 258 G N 3.417 112.261 108.800 0.073 0.000 2.179 258 G HA2 -0.076 3.884 3.960 0.001 0.000 0.220 258 G HA3 -0.076 3.884 3.960 0.001 0.000 0.220 258 G C 0.372 175.319 174.900 0.077 0.000 0.990 258 G CA 0.015 45.109 45.100 -0.010 0.000 0.646 258 G HN 1.307 nan 8.290 nan 0.000 0.517 259 G N -1.346 107.410 108.800 -0.073 0.000 3.243 259 G HA2 0.788 4.749 3.960 0.001 0.000 0.248 259 G HA3 0.788 4.749 3.960 0.001 0.000 0.248 259 G C -0.888 173.428 174.900 -0.973 0.000 1.267 259 G CA -0.129 44.741 45.100 -0.384 0.000 0.906 259 G HN 0.650 nan 8.290 nan 0.000 0.592 260 H N -2.580 115.964 119.070 -0.877 0.000 2.948 260 H HA 0.549 5.105 4.556 0.001 0.000 0.315 260 H C -0.148 174.894 175.328 -0.476 0.000 1.360 260 H CA -0.194 55.605 56.048 -0.416 0.000 1.125 260 H CB 1.664 31.338 29.762 -0.147 0.000 1.844 260 H HN 0.800 nan 8.280 nan 0.000 0.529 261 G N 0.273 109.027 108.800 -0.076 0.000 2.655 261 G HA2 0.148 4.109 3.960 0.001 0.000 0.334 261 G HA3 0.148 4.109 3.960 0.001 0.000 0.334 261 G C -0.208 174.574 174.900 -0.197 0.000 1.099 261 G CA -0.385 44.480 45.100 -0.392 0.000 1.075 261 G HN 0.568 nan 8.290 nan 0.000 0.463 262 D N 1.155 121.552 120.400 -0.005 0.000 2.104 262 D HA -0.080 4.561 4.640 0.001 0.000 0.194 262 D C -0.111 175.813 176.300 -0.626 0.000 0.994 262 D CA 1.619 55.497 54.000 -0.202 0.000 0.830 262 D CB 0.101 40.889 40.800 -0.021 0.000 0.959 262 D HN 0.503 nan 8.370 nan 0.000 0.452 263 Y N -0.981 119.206 120.300 -0.190 0.000 2.373 263 Y HA 0.465 5.016 4.550 0.001 0.000 0.336 263 Y C -0.477 175.086 175.900 -0.561 0.000 0.979 263 Y CA -0.894 56.935 58.100 -0.453 0.000 1.080 263 Y CB 2.333 40.414 38.460 -0.632 0.000 1.190 263 Y HN -0.417 nan 8.280 nan 0.000 0.446 264 V N 2.760 122.368 119.914 -0.509 0.000 2.482 264 V HA 0.217 4.338 4.120 0.001 0.000 0.295 264 V C -1.028 174.859 176.094 -0.344 0.000 1.026 264 V CA -1.127 60.893 62.300 -0.466 0.000 0.856 264 V CB 1.587 33.037 31.823 -0.622 0.000 1.001 264 V HN 0.780 nan 8.190 nan 0.000 0.424 265 W N 4.116 125.413 121.300 -0.006 0.000 2.072 265 W HA 0.336 4.996 4.660 0.001 0.000 0.413 265 W C 1.144 177.656 176.519 -0.012 0.000 0.865 265 W CA -0.227 57.136 57.345 0.030 0.000 1.579 265 W CB 0.735 30.250 29.460 0.093 0.000 1.720 265 W HN 0.840 nan 8.180 nan 0.000 0.301 266 A N 1.821 124.713 122.820 0.121 0.000 1.940 266 A HA -0.226 4.094 4.320 0.001 0.000 0.219 266 A C 2.105 179.771 177.584 0.136 0.000 1.176 266 A CA 2.430 54.557 52.037 0.150 0.000 0.631 266 A CB -0.628 18.473 19.000 0.168 0.000 0.814 266 A HN 0.475 nan 8.150 nan 0.000 0.446 267 T N -4.478 110.139 114.554 0.105 0.000 3.113 267 T HA 0.364 4.714 4.350 0.001 0.000 0.256 267 T C 1.485 176.157 174.700 -0.047 0.000 1.131 267 T CA 1.111 63.238 62.100 0.045 0.000 1.074 267 T CB -0.123 68.768 68.868 0.037 0.000 0.944 267 T HN 1.722 nan 8.240 nan 0.000 0.516 268 G N 1.433 110.218 108.800 -0.025 0.000 2.184 268 G HA2 -0.226 3.735 3.960 0.001 0.000 0.264 268 G HA3 -0.226 3.735 3.960 0.001 0.000 0.264 268 G C -0.058 174.504 174.900 -0.562 0.000 0.975 268 G CA 0.146 45.113 45.100 -0.221 0.000 0.642 268 G HN 0.605 nan 8.290 nan 0.000 0.536 269 K N 0.090 120.273 120.400 -0.362 0.000 2.265 269 K HA 0.550 4.871 4.320 0.001 0.000 0.267 269 K C 0.805 177.278 176.600 -0.212 0.000 0.994 269 K CA -1.161 54.870 56.287 -0.427 0.000 0.860 269 K CB 0.669 33.041 32.500 -0.214 0.000 1.099 269 K HN 0.151 nan 8.250 nan 0.000 0.448 270 F N 0.671 120.535 119.950 -0.143 0.000 2.451 270 F HA -0.128 4.399 4.527 0.001 0.000 0.299 270 F C 1.406 177.240 175.800 0.057 0.000 1.101 270 F CA 0.392 58.292 58.000 -0.166 0.000 1.436 270 F CB 0.125 38.952 39.000 -0.287 0.000 1.074 270 F HN 0.427 nan 8.300 nan 0.000 0.553 271 N N -0.486 118.336 118.700 0.204 0.000 2.398 271 N HA 0.002 4.742 4.740 0.001 0.000 0.188 271 N C 0.019 175.627 175.510 0.163 0.000 1.122 271 N CA 0.491 53.641 53.050 0.167 0.000 0.866 271 N CB -0.000 38.555 38.487 0.114 0.000 0.970 271 N HN -0.015 nan 8.380 nan 0.000 0.462 272 T N 3.070 117.741 114.554 0.195 0.000 2.733 272 T HA 0.306 4.656 4.350 0.001 0.000 0.294 272 T C -2.498 172.351 174.700 0.249 0.000 0.956 272 T CA -1.322 60.881 62.100 0.172 0.000 0.987 272 T CB 1.781 70.731 68.868 0.136 0.000 0.920 272 T HN -0.045 nan 8.240 nan 0.000 0.470 273 P HA 0.091 nan 4.420 nan 0.000 0.264 273 P C -2.270 175.039 177.300 0.015 0.000 1.183 273 P CA -0.940 62.234 63.100 0.124 0.000 0.763 273 P CB -0.223 31.516 31.700 0.065 0.000 0.807 274 P HA 0.122 nan 4.420 nan 0.000 0.274 274 P C -0.582 176.560 177.300 -0.263 0.000 1.231 274 P CA -0.012 62.789 63.100 -0.498 0.000 0.790 274 P CB 0.824 31.797 31.700 -1.211 0.000 0.951 275 D N 0.012 120.272 120.400 -0.233 0.000 2.358 275 D HA 0.304 4.945 4.640 0.001 0.000 0.244 275 D C 0.123 176.285 176.300 -0.230 0.000 1.163 275 D CA 0.008 53.913 54.000 -0.159 0.000 0.945 275 D CB 1.102 41.844 40.800 -0.096 0.000 1.152 275 D HN 0.212 nan 8.370 nan 0.000 0.451 276 V N -2.629 117.162 119.914 -0.205 0.000 3.040 276 V HA 0.446 4.566 4.120 0.001 0.000 0.312 276 V C -0.492 175.466 176.094 -0.227 0.000 1.115 276 V CA -0.961 61.158 62.300 -0.301 0.000 0.998 276 V CB 2.062 33.677 31.823 -0.346 0.000 1.042 276 V HN 0.506 nan 8.190 nan 0.000 0.433 277 D N 0.236 120.477 120.400 -0.265 0.000 2.772 277 D HA -0.136 4.504 4.640 0.001 0.000 0.233 277 D C 0.202 176.464 176.300 -0.064 0.000 1.143 277 D CA 1.042 54.928 54.000 -0.189 0.000 0.700 277 D CB -0.640 40.047 40.800 -0.188 0.000 1.076 277 D HN 0.802 nan 8.370 nan 0.000 0.430 278 Q N 0.141 119.925 119.800 -0.028 0.000 2.332 278 Q HA 0.097 4.438 4.340 0.001 0.000 0.263 278 Q C 1.764 177.945 176.000 0.301 0.000 0.979 278 Q CA 0.339 56.217 55.803 0.124 0.000 0.885 278 Q CB 0.894 29.697 28.738 0.108 0.000 1.218 278 Q HN 0.611 nan 8.270 nan 0.000 0.405 279 E N 0.874 121.256 120.200 0.304 0.000 2.099 279 E HA 0.047 4.398 4.350 0.001 0.000 0.191 279 E C -0.311 176.496 176.600 0.346 0.000 0.962 279 E CA 0.504 57.088 56.400 0.307 0.000 0.826 279 E CB 0.435 30.282 29.700 0.245 0.000 0.788 279 E HN 0.356 nan 8.360 nan 0.000 0.461 280 T N 1.169 115.905 114.554 0.303 0.000 2.991 280 T HA 0.372 4.722 4.350 0.001 0.000 0.303 280 T C -1.501 173.344 174.700 0.241 0.000 1.015 280 T CA -0.873 61.297 62.100 0.116 0.000 1.007 280 T CB 0.775 69.627 68.868 -0.028 0.000 1.034 280 T HN 0.353 nan 8.240 nan 0.000 0.446 281 W N 2.340 123.681 121.300 0.069 0.000 2.594 281 W HA 0.874 5.534 4.660 0.001 0.000 0.365 281 W C -1.149 175.454 176.519 0.141 0.000 1.196 281 W CA -1.426 55.971 57.345 0.087 0.000 1.258 281 W CB 0.613 30.109 29.460 0.061 0.000 1.405 281 W HN 0.506 nan 8.180 nan 0.000 0.640 282 F N 2.021 122.091 119.950 0.201 0.000 2.518 282 F HA 0.628 5.155 4.527 0.001 0.000 0.323 282 F C -1.084 174.775 175.800 0.097 0.000 1.129 282 F CA -1.709 56.333 58.000 0.069 0.000 0.920 282 F CB 0.991 40.020 39.000 0.049 0.000 1.160 282 F HN 0.248 nan 8.300 nan 0.000 0.440 283 I N 8.373 128.578 120.570 -0.608 0.000 2.410 283 I HA 0.339 4.510 4.170 0.001 0.000 0.286 283 I C -2.351 173.367 176.117 -0.665 0.000 1.009 283 I CA -2.096 58.966 61.300 -0.396 0.000 1.111 283 I CB 2.037 39.930 38.000 -0.178 0.000 1.262 283 I HN 0.372 nan 8.210 nan 0.000 0.443 284 P HA 0.103 nan 4.420 nan 0.000 0.274 284 P C 0.177 177.407 177.300 -0.117 0.000 1.231 284 P CA -0.093 62.855 63.100 -0.253 0.000 0.790 284 P CB 0.817 32.537 31.700 0.033 0.000 0.951 285 G N 0.442 109.203 108.800 -0.065 0.000 2.265 285 G HA2 0.288 4.249 3.960 0.001 0.000 0.240 285 G HA3 0.288 4.249 3.960 0.001 0.000 0.240 285 G C 1.005 175.923 174.900 0.031 0.000 1.270 285 G CA 0.366 45.457 45.100 -0.014 0.000 0.901 285 G HN 0.902 nan 8.290 nan 0.000 0.507 286 G N -0.253 108.577 108.800 0.051 0.000 2.134 286 G HA2 0.298 4.259 3.960 0.001 0.000 0.209 286 G HA3 0.298 4.259 3.960 0.001 0.000 0.209 286 G C 0.289 175.317 174.900 0.213 0.000 0.993 286 G CA 0.658 45.852 45.100 0.156 0.000 0.669 286 G HN 2.120 nan 8.290 nan 0.000 0.519 287 A N -1.287 121.596 122.820 0.104 0.000 2.593 287 A HA 1.118 5.438 4.320 0.001 0.000 0.290 287 A C -0.173 177.441 177.584 0.050 0.000 1.126 287 A CA 0.173 52.267 52.037 0.094 0.000 0.695 287 A CB 1.159 20.191 19.000 0.053 0.000 1.290 287 A HN 2.100 nan 8.150 nan 0.000 0.414 288 A N -0.636 122.196 122.820 0.020 0.000 2.380 288 A HA 0.943 5.263 4.320 0.001 0.000 0.315 288 A C 0.087 177.679 177.584 0.014 0.000 1.101 288 A CA -0.082 51.977 52.037 0.036 0.000 0.771 288 A CB 1.581 20.581 19.000 -0.001 0.000 1.287 288 A HN 2.243 nan 8.150 nan 0.000 0.436 289 G N -1.101 107.765 108.800 0.109 0.000 2.733 289 G HA2 0.843 4.803 3.960 0.001 0.000 0.288 289 G HA3 0.843 4.803 3.960 0.001 0.000 0.288 289 G C -0.938 174.092 174.900 0.216 0.000 1.373 289 G CA -0.091 45.096 45.100 0.144 0.000 0.895 289 G HN 1.870 nan 8.290 nan 0.000 0.479 290 A N -1.076 121.904 122.820 0.268 0.000 2.488 290 A HA 0.909 5.229 4.320 0.001 0.000 0.298 290 A C -0.481 177.305 177.584 0.337 0.000 1.044 290 A CA 0.060 52.298 52.037 0.335 0.000 0.693 290 A CB 1.505 20.720 19.000 0.358 0.000 1.272 290 A HN 2.165 nan 8.150 nan 0.000 0.402 291 A N 1.218 124.163 122.820 0.208 0.000 2.355 291 A HA 0.805 5.126 4.320 0.001 0.000 0.317 291 A C -1.309 176.400 177.584 0.208 0.000 1.094 291 A CA -0.412 51.607 52.037 -0.029 0.000 0.764 291 A CB 0.829 19.544 19.000 -0.474 0.000 1.230 291 A HN 1.490 nan 8.150 nan 0.000 0.448 292 F N 2.435 122.436 119.950 0.085 0.000 2.444 292 F HA 0.680 5.208 4.527 0.001 0.000 0.342 292 F C -1.228 174.664 175.800 0.154 0.000 1.121 292 F CA -0.625 57.487 58.000 0.188 0.000 0.997 292 F CB 1.294 40.480 39.000 0.311 0.000 1.130 292 F HN 0.594 nan 8.300 nan 0.000 0.454 293 Y N 3.425 123.633 120.300 -0.153 0.000 2.504 293 Y HA 0.491 5.041 4.550 0.001 0.000 0.344 293 Y C -1.095 174.608 175.900 -0.328 0.000 1.023 293 Y CA -1.046 56.930 58.100 -0.206 0.000 1.020 293 Y CB 2.090 40.289 38.460 -0.436 0.000 1.282 293 Y HN 0.513 nan 8.280 nan 0.000 0.454 294 T N 6.889 120.946 114.554 -0.828 0.000 2.770 294 T HA 0.382 4.733 4.350 0.001 0.000 0.297 294 T C -0.690 173.387 174.700 -1.038 0.000 0.997 294 T CA -0.281 61.440 62.100 -0.632 0.000 0.949 294 T CB -0.350 68.362 68.868 -0.261 0.000 0.941 294 T HN 0.372 nan 8.240 nan 0.000 0.457 295 F N 2.411 122.029 119.950 -0.554 0.000 2.572 295 F HA 0.105 4.633 4.527 0.001 0.000 0.370 295 F C 1.806 177.486 175.800 -0.201 0.000 1.103 295 F CA 0.322 58.113 58.000 -0.349 0.000 1.286 295 F CB 0.722 39.615 39.000 -0.178 0.000 1.105 295 F HN 0.591 nan 8.300 nan 0.000 0.583 296 Q N 1.106 120.954 119.800 0.080 0.000 2.185 296 Q HA 0.166 4.506 4.340 0.001 0.000 0.234 296 Q C -0.381 175.646 176.000 0.045 0.000 0.819 296 Q CA 0.026 55.848 55.803 0.032 0.000 0.961 296 Q CB 1.099 29.823 28.738 -0.022 0.000 1.140 296 Q HN 0.564 nan 8.270 nan 0.000 0.492 297 Q N 0.972 120.889 119.800 0.196 0.000 2.359 297 Q HA 0.438 4.778 4.340 0.001 0.000 0.274 297 Q C -2.608 173.601 176.000 0.348 0.000 1.074 297 Q CA -1.838 54.032 55.803 0.112 0.000 0.810 297 Q CB 2.718 31.429 28.738 -0.044 0.000 1.342 297 Q HN -0.016 nan 8.270 nan 0.000 0.427 298 P HA 0.587 nan 4.420 nan 0.000 0.279 298 P C -0.069 177.463 177.300 0.387 0.000 1.276 298 P CA 0.163 63.461 63.100 0.329 0.000 0.801 298 P CB 1.282 33.143 31.700 0.268 0.000 1.127 299 G N -0.608 108.371 108.800 0.298 0.000 2.384 299 G HA2 -0.047 3.914 3.960 0.001 0.000 0.668 299 G HA3 -0.047 3.914 3.960 0.001 0.000 0.668 299 G C -1.416 173.634 174.900 0.250 0.000 1.280 299 G CA -0.530 44.701 45.100 0.218 0.000 0.992 299 G HN 0.701 nan 8.290 nan 0.000 0.512 300 I N 0.129 120.779 120.570 0.133 0.000 2.396 300 I HA 0.709 4.879 4.170 0.001 0.000 0.292 300 I C -0.770 175.440 176.117 0.155 0.000 0.999 300 I CA -0.974 60.419 61.300 0.154 0.000 1.310 300 I CB 0.602 38.605 38.000 0.004 0.000 1.404 300 I HN 0.494 nan 8.210 nan 0.000 0.496 301 Y N 5.541 125.943 120.300 0.170 0.000 2.485 301 Y HA 0.666 5.216 4.550 0.001 0.000 0.345 301 Y C 0.320 176.392 175.900 0.287 0.000 0.998 301 Y CA -0.731 57.520 58.100 0.250 0.000 1.059 301 Y CB 1.967 40.647 38.460 0.366 0.000 1.234 301 Y HN 0.612 nan 8.280 nan 0.000 0.461 302 A N 2.164 125.246 122.820 0.436 0.000 2.306 302 A HA 0.662 4.982 4.320 0.001 0.000 0.330 302 A C -2.094 175.824 177.584 0.557 0.000 1.146 302 A CA -0.563 51.766 52.037 0.486 0.000 0.827 302 A CB 0.605 19.855 19.000 0.416 0.000 1.178 302 A HN 0.701 nan 8.150 nan 0.000 0.490 303 Y N 1.766 122.304 120.300 0.396 0.000 2.329 303 Y HA 0.517 5.068 4.550 0.001 0.000 0.328 303 Y C -0.544 175.539 175.900 0.306 0.000 0.992 303 Y CA -0.715 57.585 58.100 0.333 0.000 1.151 303 Y CB 1.698 40.387 38.460 0.382 0.000 1.150 303 Y HN 0.911 nan 8.280 nan 0.000 0.450 304 V N 2.863 122.683 119.914 -0.157 0.000 3.160 304 V HA 0.606 4.726 4.120 0.001 0.000 0.310 304 V C -1.092 174.889 176.094 -0.189 0.000 1.181 304 V CA -1.149 61.084 62.300 -0.111 0.000 1.047 304 V CB 2.004 33.681 31.823 -0.244 0.000 1.068 304 V HN 0.827 nan 8.190 nan 0.000 0.441 305 N N 1.135 119.774 118.700 -0.102 0.000 2.422 305 N HA 0.155 4.895 4.740 0.001 0.000 0.264 305 N C 0.356 175.775 175.510 -0.152 0.000 1.063 305 N CA 0.021 53.002 53.050 -0.115 0.000 0.959 305 N CB 0.480 38.912 38.487 -0.090 0.000 1.087 305 N HN 0.957 nan 8.380 nan 0.000 0.483 306 H N 3.000 121.958 119.070 -0.187 0.000 2.612 306 H HA 0.013 4.570 4.556 0.001 0.000 0.285 306 H C -0.319 174.946 175.328 -0.105 0.000 1.066 306 H CA 0.154 56.108 56.048 -0.158 0.000 1.180 306 H CB -0.092 29.553 29.762 -0.195 0.000 1.312 306 H HN 0.535 nan 8.280 nan 0.000 0.606 307 N N 1.360 120.054 118.700 -0.009 0.000 2.437 307 N HA -0.009 4.731 4.740 0.001 0.000 0.243 307 N C 1.071 176.531 175.510 -0.084 0.000 1.041 307 N CA -0.222 52.827 53.050 -0.003 0.000 0.940 307 N CB 0.486 38.966 38.487 -0.011 0.000 1.133 307 N HN 0.304 nan 8.380 nan 0.000 0.506 308 L N 3.652 124.830 121.223 -0.075 0.000 2.265 308 L HA -0.115 4.225 4.340 0.001 0.000 0.215 308 L C 1.912 178.786 176.870 0.006 0.000 1.117 308 L CA 0.823 55.630 54.840 -0.056 0.000 0.782 308 L CB -0.127 41.944 42.059 0.021 0.000 0.914 308 L HN 0.592 nan 8.230 nan 0.000 0.441 309 I N -0.412 120.149 120.570 -0.015 0.000 2.286 309 I HA -0.217 3.954 4.170 0.001 0.000 0.245 309 I C 2.380 178.453 176.117 -0.074 0.000 1.104 309 I CA 1.153 62.444 61.300 -0.015 0.000 1.397 309 I CB -0.213 37.777 38.000 -0.016 0.000 1.072 309 I HN 0.241 nan 8.210 nan 0.000 0.417 310 E N 1.057 121.191 120.200 -0.109 0.000 2.110 310 E HA -0.205 4.145 4.350 0.001 0.000 0.193 310 E C 2.324 178.762 176.600 -0.270 0.000 0.988 310 E CA 1.315 57.617 56.400 -0.164 0.000 0.804 310 E CB -0.142 29.472 29.700 -0.143 0.000 0.745 310 E HN 0.514 nan 8.360 nan 0.000 0.458 311 A N 0.380 122.986 122.820 -0.356 0.000 1.872 311 A HA -0.083 4.238 4.320 0.001 0.000 0.214 311 A C 1.669 178.827 177.584 -0.709 0.000 1.187 311 A CA 1.040 52.691 52.037 -0.644 0.000 0.614 311 A CB -0.408 18.052 19.000 -0.900 0.000 0.826 311 A HN 0.208 nan 8.150 nan 0.000 0.442 312 F N -1.309 118.567 119.950 -0.123 0.000 2.721 312 F HA 0.212 4.740 4.527 0.001 0.000 0.301 312 F C 2.175 177.926 175.800 -0.083 0.000 1.096 312 F CA 0.165 58.109 58.000 -0.092 0.000 1.308 312 F CB 0.612 39.566 39.000 -0.077 0.000 1.086 312 F HN 0.117 nan 8.300 nan 0.000 0.587 313 E N -0.482 119.733 120.200 0.025 0.000 2.332 313 E HA 0.149 4.499 4.350 0.001 0.000 0.202 313 E C 1.710 178.264 176.600 -0.076 0.000 0.877 313 E CA 0.467 56.861 56.400 -0.010 0.000 0.979 313 E CB 0.170 29.862 29.700 -0.015 0.000 0.969 313 E HN 0.219 nan 8.360 nan 0.000 0.495 314 L N -0.509 120.641 121.223 -0.122 0.000 2.529 314 L HA 0.271 4.612 4.340 0.001 0.000 0.223 314 L C 1.398 178.165 176.870 -0.172 0.000 1.113 314 L CA 1.183 55.925 54.840 -0.163 0.000 0.861 314 L CB 0.253 42.215 42.059 -0.162 0.000 1.012 314 L HN 0.310 nan 8.230 nan 0.000 0.461 315 G N -1.304 107.368 108.800 -0.212 0.000 2.192 315 G HA2 -0.154 3.807 3.960 0.001 0.000 0.193 315 G HA3 -0.154 3.807 3.960 0.001 0.000 0.193 315 G C 0.623 175.243 174.900 -0.467 0.000 0.999 315 G CA -0.068 44.880 45.100 -0.253 0.000 0.659 315 G HN 0.474 nan 8.290 nan 0.000 0.503 316 A N 0.206 122.662 122.820 -0.607 0.000 3.091 316 A HA 0.844 5.164 4.320 0.001 0.000 0.264 316 A C 0.710 177.709 177.584 -0.976 0.000 1.673 316 A CA 1.186 52.578 52.037 -1.075 0.000 1.362 316 A CB -0.649 17.884 19.000 -0.779 0.000 1.137 316 A HN 2.046 nan 8.150 nan 0.000 0.617 317 A N 0.406 122.806 122.820 -0.699 0.000 2.427 317 A HA 0.841 5.162 4.320 0.001 0.000 0.298 317 A C -0.218 177.410 177.584 0.073 0.000 1.036 317 A CA 0.170 52.082 52.037 -0.208 0.000 0.701 317 A CB 1.160 19.961 19.000 -0.331 0.000 1.250 317 A HN 1.718 nan 8.150 nan 0.000 0.412 318 A N 1.508 124.534 122.820 0.343 0.000 2.437 318 A HA 0.931 5.251 4.320 0.001 0.000 0.292 318 A C -0.709 177.030 177.584 0.258 0.000 1.173 318 A CA -0.556 51.592 52.037 0.184 0.000 0.785 318 A CB 1.018 20.138 19.000 0.200 0.000 1.351 318 A HN 0.977 nan 8.150 nan 0.000 0.431 319 H N -1.405 117.675 119.070 0.017 0.000 2.821 319 H HA 0.605 5.162 4.556 0.001 0.000 0.373 319 H C -1.834 173.418 175.328 -0.127 0.000 1.165 319 H CA -0.439 55.651 56.048 0.071 0.000 1.154 319 H CB 2.072 31.878 29.762 0.072 0.000 1.765 319 H HN 0.496 nan 8.280 nan 0.000 0.549 320 F N 1.184 121.255 119.950 0.203 0.000 2.520 320 F HA 0.366 4.893 4.527 0.001 0.000 0.322 320 F C -0.198 175.642 175.800 0.067 0.000 1.103 320 F CA -0.733 57.282 58.000 0.025 0.000 0.926 320 F CB 1.839 40.812 39.000 -0.045 0.000 1.154 320 F HN 0.191 nan 8.300 nan 0.000 0.453 321 K N 3.167 123.661 120.400 0.157 0.000 2.339 321 K HA 0.638 4.958 4.320 0.001 0.000 0.264 321 K C -1.420 175.212 176.600 0.055 0.000 0.986 321 K CA -0.593 55.769 56.287 0.124 0.000 0.866 321 K CB 1.949 34.499 32.500 0.084 0.000 1.103 321 K HN 0.321 nan 8.250 nan 0.000 0.441 322 V N 2.745 122.696 119.914 0.063 0.000 2.495 322 V HA 0.312 4.432 4.120 0.001 0.000 0.298 322 V C 0.317 176.446 176.094 0.058 0.000 1.031 322 V CA -0.831 61.441 62.300 -0.048 0.000 0.871 322 V CB 1.642 33.360 31.823 -0.175 0.000 0.988 322 V HN 0.891 nan 8.190 nan 0.000 0.432 323 T N 1.076 115.651 114.554 0.034 0.000 2.927 323 T HA 0.931 5.282 4.350 0.001 0.000 0.281 323 T C 0.224 174.972 174.700 0.079 0.000 0.998 323 T CA 0.053 62.193 62.100 0.066 0.000 1.019 323 T CB 1.788 70.687 68.868 0.052 0.000 1.061 323 T HN 1.794 nan 8.240 nan 0.000 0.518 324 G N -0.095 108.760 108.800 0.092 0.000 2.347 324 G HA2 0.155 4.116 3.960 0.001 0.000 0.341 324 G HA3 0.155 4.116 3.960 0.001 0.000 0.341 324 G C -1.321 173.653 174.900 0.124 0.000 1.287 324 G CA -0.823 44.334 45.100 0.094 0.000 0.984 324 G HN 0.971 nan 8.290 nan 0.000 0.526 325 E N 0.010 120.277 120.200 0.111 0.000 2.283 325 E HA 0.279 4.630 4.350 0.001 0.000 0.278 325 E C -0.119 176.585 176.600 0.173 0.000 1.027 325 E CA -0.810 55.673 56.400 0.138 0.000 0.843 325 E CB 0.743 30.500 29.700 0.095 0.000 1.062 325 E HN 0.540 nan 8.360 nan 0.000 0.401 326 W N 5.203 126.536 121.300 0.055 0.000 2.190 326 W HA 0.078 4.738 4.660 0.001 0.000 0.330 326 W C -0.508 176.044 176.519 0.055 0.000 1.299 326 W CA -0.242 57.139 57.345 0.059 0.000 1.215 326 W CB 0.808 30.296 29.460 0.046 0.000 1.147 326 W HN 0.478 nan 8.180 nan 0.000 0.563 327 N N 4.395 122.641 118.700 -0.758 0.000 2.546 327 N HA 0.021 4.762 4.740 0.001 0.000 0.238 327 N C 0.296 175.530 175.510 -0.459 0.000 0.984 327 N CA -0.029 52.752 53.050 -0.448 0.000 0.935 327 N CB 0.576 38.845 38.487 -0.362 0.000 1.122 327 N HN 0.387 nan 8.380 nan 0.000 0.510 328 D N 1.492 121.875 120.400 -0.030 0.000 2.312 328 D HA -0.133 4.507 4.640 0.001 0.000 0.211 328 D C 0.774 177.117 176.300 0.071 0.000 0.964 328 D CA 0.638 54.736 54.000 0.162 0.000 0.877 328 D CB 0.476 41.415 40.800 0.232 0.000 0.924 328 D HN 0.623 nan 8.370 nan 0.000 0.515 329 D N 0.665 121.066 120.400 0.001 0.000 2.123 329 D HA -0.072 4.568 4.640 0.001 0.000 0.200 329 D C 2.289 178.583 176.300 -0.010 0.000 0.976 329 D CA 0.572 54.573 54.000 0.003 0.000 0.831 329 D CB -0.077 40.716 40.800 -0.011 0.000 0.974 329 D HN 0.151 nan 8.370 nan 0.000 0.469 330 L N -1.027 120.156 121.223 -0.066 0.000 2.093 330 L HA 0.059 4.399 4.340 0.001 0.000 0.208 330 L C 1.262 178.125 176.870 -0.012 0.000 1.085 330 L CA 0.534 55.337 54.840 -0.062 0.000 0.755 330 L CB -0.070 41.909 42.059 -0.132 0.000 0.904 330 L HN 0.167 nan 8.230 nan 0.000 0.435 331 M N -1.422 118.184 119.600 0.011 0.000 2.373 331 M HA 0.312 4.792 4.480 0.001 0.000 0.290 331 M C -1.486 175.051 176.300 0.394 0.000 1.143 331 M CA -0.130 55.282 55.300 0.186 0.000 0.949 331 M CB 2.382 35.134 32.600 0.253 0.000 1.756 331 M HN -0.250 nan 8.290 nan 0.000 0.494 332 T N 1.339 116.070 114.554 0.296 0.000 2.932 332 T HA 0.392 4.743 4.350 0.001 0.000 0.318 332 T C -1.597 173.188 174.700 0.141 0.000 1.265 332 T CA -0.386 61.876 62.100 0.270 0.000 1.036 332 T CB 1.882 70.875 68.868 0.208 0.000 1.209 332 T HN 0.659 nan 8.240 nan 0.000 0.484 333 S N 3.211 118.954 115.700 0.072 0.000 2.473 333 S HA 0.304 4.774 4.470 0.001 0.000 0.312 333 S C 1.466 176.080 174.600 0.024 0.000 1.087 333 S CA -0.647 57.568 58.200 0.025 0.000 1.077 333 S CB -0.157 63.025 63.200 -0.030 0.000 1.065 333 S HN 0.540 nan 8.310 nan 0.000 0.510 334 V N 4.928 124.863 119.914 0.034 0.000 2.343 334 V HA 0.018 4.138 4.120 0.001 0.000 0.247 334 V C 0.753 176.856 176.094 0.014 0.000 1.051 334 V CA 1.266 63.583 62.300 0.028 0.000 1.036 334 V CB -0.425 31.416 31.823 0.030 0.000 0.654 334 V HN 0.740 nan 8.190 nan 0.000 0.451 335 L N 0.107 121.335 121.223 0.009 0.000 2.446 335 L HA 0.759 5.100 4.340 0.001 0.000 0.268 335 L C -0.064 176.802 176.870 -0.006 0.000 0.975 335 L CA -0.487 54.353 54.840 0.001 0.000 0.848 335 L CB 0.953 43.013 42.059 0.003 0.000 1.225 335 L HN 0.043 nan 8.230 nan 0.000 0.410 336 A N 5.651 128.462 122.820 -0.015 0.000 2.425 336 A HA 0.614 4.934 4.320 0.001 0.000 0.242 336 A C -2.219 175.353 177.584 -0.020 0.000 1.077 336 A CA -0.983 51.039 52.037 -0.025 0.000 0.781 336 A CB -0.713 18.266 19.000 -0.035 0.000 1.020 336 A HN 0.681 nan 8.150 nan 0.000 0.494 337 P HA 0.068 nan 4.420 nan 0.000 0.257 337 P C -0.354 176.935 177.300 -0.018 0.000 1.162 337 P CA 1.129 64.217 63.100 -0.020 0.000 0.762 337 P CB 0.226 31.911 31.700 -0.025 0.000 0.753 338 S N 1.300 116.992 115.700 -0.014 0.000 2.567 338 S HA 0.671 5.141 4.470 0.001 0.000 0.270 338 S C 0.094 174.689 174.600 -0.010 0.000 1.152 338 S CA -0.705 57.487 58.200 -0.012 0.000 0.835 338 S CB 0.917 64.110 63.200 -0.011 0.000 1.115 338 S HN 0.495 nan 8.310 nan 0.000 0.459 339 G N 0.000 108.794 108.800 -0.009 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 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925