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 2fjs_1_C DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.605 177.584 0.034 0.000 1.274 4 A CA 0.000 52.076 52.037 0.065 0.000 0.836 4 A CB 0.000 19.068 19.000 0.113 0.000 0.831 5 T N -0.260 114.300 114.554 0.009 0.000 2.816 5 T HA 0.610 4.960 4.350 0.001 0.000 0.282 5 T C 1.548 176.229 174.700 -0.032 0.000 0.993 5 T CA 0.324 62.420 62.100 -0.007 0.000 0.994 5 T CB 1.277 70.140 68.868 -0.009 0.000 1.025 5 T HN 2.032 nan 8.240 nan 0.000 0.529 6 A N 1.038 123.837 122.820 -0.036 0.000 1.908 6 A HA 0.092 4.412 4.320 0.001 0.000 0.218 6 A C 2.643 180.186 177.584 -0.068 0.000 1.181 6 A CA 2.085 54.088 52.037 -0.058 0.000 0.627 6 A CB -1.599 17.376 19.000 -0.042 0.000 0.818 6 A HN 1.253 nan 8.150 nan 0.000 0.445 7 A N -0.484 122.308 122.820 -0.047 0.000 1.898 7 A HA -0.153 4.168 4.320 0.001 0.000 0.216 7 A C 1.923 179.476 177.584 -0.052 0.000 1.181 7 A CA 1.664 53.674 52.037 -0.045 0.000 0.620 7 A CB -0.523 18.459 19.000 -0.030 0.000 0.819 7 A HN 0.631 nan 8.150 nan 0.000 0.442 8 E N -0.301 119.872 120.200 -0.045 0.000 2.077 8 E HA -0.162 4.188 4.350 0.001 0.000 0.193 8 E C 1.845 178.400 176.600 -0.075 0.000 0.989 8 E CA 1.350 57.725 56.400 -0.041 0.000 0.800 8 E CB -0.288 29.402 29.700 -0.016 0.000 0.746 8 E HN 0.710 nan 8.360 nan 0.000 0.452 9 I N 0.863 121.355 120.570 -0.130 0.000 2.286 9 I HA -0.242 3.928 4.170 0.001 0.000 0.248 9 I C 2.437 178.432 176.117 -0.204 0.000 1.115 9 I CA 0.876 62.021 61.300 -0.259 0.000 1.392 9 I CB -0.251 37.496 38.000 -0.422 0.000 1.065 9 I HN 0.082 nan 8.210 nan 0.000 0.418 10 A N 0.581 123.316 122.820 -0.141 0.000 2.067 10 A HA -0.022 4.298 4.320 0.001 0.000 0.219 10 A C 2.386 179.921 177.584 -0.083 0.000 1.158 10 A CA 1.585 53.558 52.037 -0.107 0.000 0.661 10 A CB -0.544 18.407 19.000 -0.081 0.000 0.801 10 A HN 0.433 nan 8.150 nan 0.000 0.452 11 A N -0.755 122.022 122.820 -0.072 0.000 2.178 11 A HA 0.415 4.736 4.320 0.001 0.000 0.211 11 A C 0.911 178.466 177.584 -0.048 0.000 1.157 11 A CA -0.192 51.814 52.037 -0.052 0.000 0.780 11 A CB -0.291 18.685 19.000 -0.039 0.000 0.828 11 A HN 0.427 nan 8.150 nan 0.000 0.476 12 L N 0.964 122.150 121.223 -0.061 0.000 2.461 12 L HA 0.204 4.544 4.340 0.001 0.000 0.272 12 L C -2.138 174.706 176.870 -0.043 0.000 1.197 12 L CA -1.818 52.996 54.840 -0.042 0.000 0.836 12 L CB 0.091 42.127 42.059 -0.039 0.000 1.105 12 L HN 0.066 nan 8.230 nan 0.000 0.477 13 P HA 0.162 nan 4.420 nan 0.000 0.269 13 P C -0.944 176.332 177.300 -0.041 0.000 1.215 13 P CA -0.226 62.854 63.100 -0.033 0.000 0.780 13 P CB 0.566 32.251 31.700 -0.026 0.000 0.898 14 R N 1.371 121.840 120.500 -0.051 0.000 2.589 14 R HA 0.508 4.848 4.340 0.001 0.000 0.293 14 R C -0.409 175.847 176.300 -0.074 0.000 0.963 14 R CA -0.494 55.566 56.100 -0.066 0.000 0.905 14 R CB 1.293 31.551 30.300 -0.071 0.000 1.144 14 R HN 0.425 nan 8.270 nan 0.000 0.459 15 Q N 2.137 121.876 119.800 -0.101 0.000 2.292 15 Q HA 0.315 4.655 4.340 0.001 0.000 0.270 15 Q C -1.140 174.740 176.000 -0.199 0.000 1.024 15 Q CA -0.698 55.032 55.803 -0.121 0.000 0.768 15 Q CB 1.407 30.087 28.738 -0.097 0.000 1.250 15 Q HN 0.362 nan 8.270 nan 0.000 0.447 16 K N 2.465 122.756 120.400 -0.181 0.000 2.258 16 K HA 0.387 4.707 4.320 0.001 0.000 0.284 16 K C -0.866 175.569 176.600 -0.274 0.000 1.051 16 K CA -0.385 55.765 56.287 -0.229 0.000 0.923 16 K CB 1.568 33.982 32.500 -0.144 0.000 1.046 16 K HN 0.351 nan 8.250 nan 0.000 0.474 17 V N 3.087 122.734 119.914 -0.446 0.000 2.513 17 V HA 0.175 4.295 4.120 0.001 0.000 0.299 17 V C -0.448 175.496 176.094 -0.251 0.000 1.035 17 V CA -0.850 61.183 62.300 -0.445 0.000 0.889 17 V CB 1.782 33.091 31.823 -0.857 0.000 0.988 17 V HN 0.654 nan 8.190 nan 0.000 0.440 18 E N 3.589 123.715 120.200 -0.123 0.000 2.146 18 E HA 0.510 4.860 4.350 0.001 0.000 0.282 18 E C -0.614 176.023 176.600 0.063 0.000 0.989 18 E CA -0.146 56.247 56.400 -0.011 0.000 0.799 18 E CB 1.213 30.920 29.700 0.012 0.000 1.088 18 E HN 0.487 nan 8.360 nan 0.000 0.397 19 L N 2.748 124.047 121.223 0.127 0.000 2.436 19 L HA 0.429 4.769 4.340 0.001 0.000 0.265 19 L C 0.068 177.060 176.870 0.204 0.000 1.168 19 L CA -0.675 54.294 54.840 0.215 0.000 0.815 19 L CB 0.561 42.754 42.059 0.224 0.000 1.109 19 L HN 0.342 nan 8.230 nan 0.000 0.462 20 V N -2.271 117.795 119.914 0.253 0.000 3.074 20 V HA 0.522 4.643 4.120 0.001 0.000 0.314 20 V C -0.810 175.432 176.094 0.247 0.000 1.117 20 V CA -1.121 61.312 62.300 0.222 0.000 1.014 20 V CB 1.973 33.926 31.823 0.216 0.000 1.057 20 V HN 0.514 nan 8.190 nan 0.000 0.438 21 D N 2.817 123.361 120.400 0.239 0.000 2.389 21 D HA 0.398 5.039 4.640 0.001 0.000 0.247 21 D C -2.486 173.981 176.300 0.279 0.000 1.128 21 D CA -1.079 53.062 54.000 0.234 0.000 0.884 21 D CB 1.102 42.022 40.800 0.199 0.000 1.194 21 D HN 0.501 nan 8.370 nan 0.000 0.441 22 P HA 0.039 nan 4.420 nan 0.000 0.268 22 P C -1.862 175.427 177.300 -0.017 0.000 1.208 22 P CA -0.818 62.347 63.100 0.109 0.000 0.777 22 P CB 0.128 31.840 31.700 0.021 0.000 0.875 23 P HA 0.058 nan 4.420 nan 0.000 0.253 23 P C -0.255 176.987 177.300 -0.097 0.000 1.260 23 P CA 0.248 63.223 63.100 -0.208 0.000 0.800 23 P CB 0.053 31.541 31.700 -0.354 0.000 1.162 24 F N 0.016 120.074 119.950 0.180 0.000 2.403 24 F HA 0.239 4.766 4.527 0.000 0.000 0.320 24 F C 1.125 177.002 175.800 0.129 0.000 1.176 24 F CA -0.466 57.616 58.000 0.135 0.000 1.206 24 F CB 0.434 39.500 39.000 0.111 0.000 1.235 24 F HN -0.355 nan 8.300 nan 0.000 0.565 25 V N 0.773 120.858 119.914 0.284 0.000 2.588 25 V HA 0.186 4.306 4.120 0.001 0.000 0.304 25 V C -0.059 176.143 176.094 0.180 0.000 1.042 25 V CA -1.086 61.308 62.300 0.156 0.000 0.877 25 V CB 1.459 33.313 31.823 0.051 0.000 0.996 25 V HN 0.810 nan 8.190 nan 0.000 0.425 26 H N 3.049 122.261 119.070 0.237 0.000 2.913 26 H HA 0.367 4.924 4.556 0.001 0.000 0.365 26 H C 0.266 175.773 175.328 0.299 0.000 1.155 26 H CA 0.058 56.245 56.048 0.231 0.000 1.417 26 H CB 0.856 30.754 29.762 0.228 0.000 1.386 26 H HN 0.799 nan 8.280 nan 0.000 0.614 27 A N 3.703 126.743 122.820 0.366 0.000 2.546 27 A HA 0.150 4.470 4.320 0.001 0.000 0.243 27 A C 0.177 177.985 177.584 0.375 0.000 1.063 27 A CA 0.524 52.706 52.037 0.241 0.000 0.757 27 A CB -0.387 18.698 19.000 0.142 0.000 0.991 27 A HN 1.041 nan 8.150 nan 0.000 0.503 28 H N -0.244 118.910 119.070 0.140 0.000 2.981 28 H HA 0.651 5.207 4.556 0.001 0.000 0.327 28 H C -1.364 174.032 175.328 0.113 0.000 1.342 28 H CA -0.219 55.923 56.048 0.157 0.000 1.123 28 H CB 0.856 30.688 29.762 0.116 0.000 1.851 28 H HN 0.573 nan 8.280 nan 0.000 0.531 29 S N -0.080 115.748 115.700 0.213 0.000 2.472 29 S HA 0.166 4.636 4.470 0.001 0.000 0.303 29 S C 0.838 175.602 174.600 0.274 0.000 1.099 29 S CA -0.480 57.782 58.200 0.103 0.000 1.077 29 S CB 1.704 64.940 63.200 0.059 0.000 1.031 29 S HN 0.670 nan 8.310 nan 0.000 0.487 30 Q N 2.001 121.854 119.800 0.088 0.000 2.020 30 Q HA -0.008 4.332 4.340 0.001 0.000 0.202 30 Q C 0.216 176.337 176.000 0.201 0.000 0.982 30 Q CA 1.135 56.994 55.803 0.094 0.000 0.838 30 Q CB -0.061 28.548 28.738 -0.215 0.000 0.899 30 Q HN 0.566 nan 8.270 nan 0.000 0.423 31 V N 1.597 121.541 119.914 0.050 0.000 2.530 31 V HA 0.249 4.369 4.120 0.001 0.000 0.282 31 V C 0.093 176.092 176.094 -0.158 0.000 1.048 31 V CA -0.602 61.690 62.300 -0.012 0.000 0.997 31 V CB 0.949 32.742 31.823 -0.049 0.000 0.987 31 V HN 0.284 nan 8.190 nan 0.000 0.477 32 A N 4.656 127.224 122.820 -0.421 0.000 2.531 32 A HA 0.176 4.497 4.320 0.001 0.000 0.236 32 A C 0.406 177.818 177.584 -0.287 0.000 1.062 32 A CA -0.026 51.596 52.037 -0.691 0.000 0.760 32 A CB -0.071 18.596 19.000 -0.554 0.000 0.995 32 A HN 0.873 nan 8.150 nan 0.000 0.501 33 E N 1.619 121.687 120.200 -0.219 0.000 2.035 33 E HA 0.467 4.818 4.350 0.001 0.000 0.271 33 E C 0.683 177.230 176.600 -0.090 0.000 0.953 33 E CA 0.407 56.741 56.400 -0.110 0.000 0.777 33 E CB 0.679 30.340 29.700 -0.065 0.000 1.104 33 E HN 1.323 nan 8.360 nan 0.000 0.408 34 G N 2.519 111.273 108.800 -0.077 0.000 2.681 34 G HA2 -0.198 3.762 3.960 0.001 0.000 0.220 34 G HA3 -0.198 3.762 3.960 0.001 0.000 0.220 34 G C 0.329 175.196 174.900 -0.055 0.000 1.353 34 G CA -0.745 44.322 45.100 -0.054 0.000 0.872 34 G HN 0.672 nan 8.290 nan 0.000 0.557 35 G N -0.203 108.578 108.800 -0.033 0.000 2.535 35 G HA2 0.658 4.619 3.960 0.001 0.000 0.282 35 G HA3 0.658 4.619 3.960 0.001 0.000 0.282 35 G C -2.159 172.736 174.900 -0.008 0.000 1.350 35 G CA -0.203 44.885 45.100 -0.019 0.000 1.039 35 G HN 0.712 nan 8.290 nan 0.000 0.509 36 P HA 0.165 nan 4.420 nan 0.000 0.265 36 P C -0.447 176.889 177.300 0.062 0.000 1.187 36 P CA 0.411 63.539 63.100 0.045 0.000 0.766 36 P CB 0.492 32.240 31.700 0.080 0.000 0.820 37 K N 0.474 120.917 120.400 0.071 0.000 2.400 37 K HA 0.623 4.943 4.320 0.001 0.000 0.246 37 K C -1.258 175.400 176.600 0.096 0.000 0.995 37 K CA -1.182 55.139 56.287 0.056 0.000 0.840 37 K CB 1.165 33.672 32.500 0.012 0.000 1.293 37 K HN -0.029 nan 8.250 nan 0.000 0.445 38 V N 2.108 122.043 119.914 0.034 0.000 2.368 38 V HA 0.132 4.252 4.120 0.001 0.000 0.266 38 V C -0.364 175.698 176.094 -0.054 0.000 1.045 38 V CA -0.750 61.556 62.300 0.009 0.000 0.899 38 V CB 0.999 32.782 31.823 -0.066 0.000 1.006 38 V HN 0.483 nan 8.190 nan 0.000 0.470 39 V N 5.414 125.289 119.914 -0.064 0.000 2.406 39 V HA 0.332 4.452 4.120 0.001 0.000 0.272 39 V C 0.229 176.158 176.094 -0.275 0.000 1.043 39 V CA -0.572 61.624 62.300 -0.174 0.000 0.915 39 V CB 1.180 32.945 31.823 -0.097 0.000 0.988 39 V HN 0.885 nan 8.190 nan 0.000 0.466 40 E N 4.549 124.499 120.200 -0.417 0.000 2.151 40 E HA 0.619 4.969 4.350 0.001 0.000 0.275 40 E C -1.393 174.870 176.600 -0.561 0.000 0.936 40 E CA -0.254 55.951 56.400 -0.326 0.000 0.777 40 E CB 1.645 31.227 29.700 -0.196 0.000 1.108 40 E HN 0.542 nan 8.360 nan 0.000 0.401 41 F N 0.544 120.452 119.950 -0.071 0.000 2.563 41 F HA 0.453 4.981 4.527 0.000 0.000 0.316 41 F C 0.199 175.984 175.800 -0.025 0.000 1.076 41 F CA -0.754 57.211 58.000 -0.058 0.000 0.921 41 F CB 2.402 41.367 39.000 -0.057 0.000 1.209 41 F HN 0.151 nan 8.300 nan 0.000 0.462 42 T N 3.572 118.234 114.554 0.180 0.000 2.848 42 T HA 0.653 5.003 4.350 0.001 0.000 0.285 42 T C -0.639 174.139 174.700 0.129 0.000 0.995 42 T CA -0.646 61.527 62.100 0.122 0.000 0.970 42 T CB 1.167 70.078 68.868 0.072 0.000 0.976 42 T HN 0.403 nan 8.240 nan 0.000 0.441 43 M N 2.885 122.557 119.600 0.121 0.000 2.327 43 M HA 0.487 4.967 4.480 0.001 0.000 0.298 43 M C -1.035 175.344 176.300 0.132 0.000 1.065 43 M CA -1.014 54.367 55.300 0.135 0.000 0.916 43 M CB 2.462 35.154 32.600 0.152 0.000 1.630 43 M HN 0.236 nan 8.290 nan 0.000 0.442 44 V N 4.231 124.211 119.914 0.110 0.000 2.439 44 V HA 0.441 4.562 4.120 0.001 0.000 0.282 44 V C 0.027 176.153 176.094 0.053 0.000 1.039 44 V CA -0.597 61.749 62.300 0.076 0.000 0.913 44 V CB 1.566 33.422 31.823 0.055 0.000 0.983 44 V HN 0.694 nan 8.190 nan 0.000 0.460 45 I N 4.699 125.266 120.570 -0.005 0.000 2.395 45 I HA 0.311 4.481 4.170 0.001 0.000 0.289 45 I C 0.181 176.223 176.117 -0.125 0.000 1.023 45 I CA -0.022 61.190 61.300 -0.146 0.000 1.350 45 I CB 0.653 38.466 38.000 -0.313 0.000 1.409 45 I HN 0.546 nan 8.210 nan 0.000 0.507 46 E N 6.576 126.691 120.200 -0.141 0.000 2.185 46 E HA 0.292 4.642 4.350 0.001 0.000 0.261 46 E C -1.000 175.526 176.600 -0.124 0.000 0.879 46 E CA -0.554 55.791 56.400 -0.092 0.000 0.756 46 E CB 1.592 31.266 29.700 -0.043 0.000 1.152 46 E HN 0.516 nan 8.360 nan 0.000 0.416 47 E N 3.238 123.385 120.200 -0.088 0.000 2.180 47 E HA 0.165 4.515 4.350 0.001 0.000 0.283 47 E C -0.041 176.543 176.600 -0.028 0.000 1.061 47 E CA -0.010 56.354 56.400 -0.060 0.000 0.861 47 E CB 0.682 30.385 29.700 0.004 0.000 1.056 47 E HN 0.328 nan 8.360 nan 0.000 0.407 48 K N 1.850 122.222 120.400 -0.048 0.000 2.551 48 K HA 0.392 4.713 4.320 0.001 0.000 0.269 48 K C -0.967 175.560 176.600 -0.122 0.000 0.949 48 K CA -1.066 55.186 56.287 -0.059 0.000 0.849 48 K CB 1.575 34.042 32.500 -0.054 0.000 1.411 48 K HN 0.048 nan 8.250 nan 0.000 0.432 49 K N 2.374 122.674 120.400 -0.167 0.000 2.298 49 K HA 0.290 4.611 4.320 0.001 0.000 0.280 49 K C 0.068 176.553 176.600 -0.191 0.000 1.032 49 K CA -0.361 55.766 56.287 -0.268 0.000 0.958 49 K CB 0.423 32.760 32.500 -0.271 0.000 0.978 49 K HN 0.603 nan 8.250 nan 0.000 0.472 50 I N -0.963 119.472 120.570 -0.225 0.000 2.646 50 I HA 0.445 4.615 4.170 0.001 0.000 0.299 50 I C -0.635 175.349 176.117 -0.222 0.000 1.036 50 I CA -1.277 59.911 61.300 -0.187 0.000 1.074 50 I CB 1.919 39.824 38.000 -0.159 0.000 1.258 50 I HN 0.073 nan 8.210 nan 0.000 0.430 51 V N 5.854 125.666 119.914 -0.170 0.000 2.394 51 V HA 0.290 4.411 4.120 0.001 0.000 0.282 51 V C 0.892 176.881 176.094 -0.176 0.000 1.031 51 V CA -0.359 61.837 62.300 -0.173 0.000 0.881 51 V CB 1.366 33.120 31.823 -0.114 0.000 0.982 51 V HN 0.852 nan 8.190 nan 0.000 0.451 52 I N 0.443 120.865 120.570 -0.247 0.000 4.057 52 I HA 0.451 4.621 4.170 0.001 0.000 0.334 52 I C 0.170 176.201 176.117 -0.142 0.000 1.308 52 I CA -0.008 61.150 61.300 -0.236 0.000 1.125 52 I CB 0.597 38.332 38.000 -0.441 0.000 1.034 52 I HN 0.671 nan 8.210 nan 0.000 0.401 53 D N -0.322 120.010 120.400 -0.112 0.000 2.677 53 D HA 0.117 4.757 4.640 0.001 0.000 0.298 53 D C -0.193 176.096 176.300 -0.019 0.000 1.250 53 D CA -0.274 53.712 54.000 -0.023 0.000 0.888 53 D CB 0.507 41.348 40.800 0.068 0.000 1.397 53 D HN 0.040 nan 8.370 nan 0.000 0.461 54 D N -0.908 119.495 120.400 0.005 0.000 2.349 54 D HA 0.130 4.771 4.640 0.001 0.000 0.224 54 D C 1.227 177.537 176.300 0.016 0.000 1.029 54 D CA 0.447 54.450 54.000 0.005 0.000 0.879 54 D CB -0.296 40.508 40.800 0.008 0.000 0.906 54 D HN 0.442 nan 8.370 nan 0.000 0.528 55 A N -0.079 122.761 122.820 0.034 0.000 2.307 55 A HA 0.555 4.876 4.320 0.001 0.000 0.218 55 A C 1.888 179.493 177.584 0.036 0.000 1.228 55 A CA 0.281 52.350 52.037 0.054 0.000 0.857 55 A CB -0.631 18.437 19.000 0.114 0.000 0.897 55 A HN 0.513 nan 8.150 nan 0.000 0.495 56 G N -0.704 108.095 108.800 -0.002 0.000 2.143 56 G HA2 -0.244 3.717 3.960 0.001 0.000 0.248 56 G HA3 -0.244 3.717 3.960 0.001 0.000 0.248 56 G C 0.345 175.215 174.900 -0.049 0.000 0.991 56 G CA 0.404 45.488 45.100 -0.026 0.000 0.689 56 G HN 0.610 nan 8.290 nan 0.000 0.522 57 T N 1.192 115.702 114.554 -0.073 0.000 2.902 57 T HA 0.386 4.737 4.350 0.001 0.000 0.301 57 T C 0.411 174.970 174.700 -0.234 0.000 1.012 57 T CA 0.620 62.624 62.100 -0.159 0.000 1.151 57 T CB 1.083 69.741 68.868 -0.350 0.000 0.946 57 T HN 0.478 nan 8.240 nan 0.000 0.542 58 E N 1.484 121.569 120.200 -0.192 0.000 2.202 58 E HA 0.582 4.933 4.350 0.001 0.000 0.272 58 E C -0.886 175.551 176.600 -0.272 0.000 0.951 58 E CA -0.831 55.437 56.400 -0.221 0.000 0.813 58 E CB 1.854 31.466 29.700 -0.146 0.000 1.151 58 E HN 0.250 nan 8.360 nan 0.000 0.398 59 V N 2.468 122.157 119.914 -0.375 0.000 2.680 59 V HA 0.134 4.255 4.120 0.001 0.000 0.309 59 V C -0.461 175.454 176.094 -0.297 0.000 1.052 59 V CA -0.807 61.268 62.300 -0.375 0.000 0.908 59 V CB 1.768 33.123 31.823 -0.781 0.000 1.001 59 V HN 0.706 nan 8.190 nan 0.000 0.431 60 H N 3.580 122.570 119.070 -0.133 0.000 3.109 60 H HA 0.387 4.943 4.556 0.001 0.000 0.266 60 H C 0.442 175.669 175.328 -0.169 0.000 1.334 60 H CA 0.089 56.072 56.048 -0.108 0.000 1.456 60 H CB 0.840 30.575 29.762 -0.044 0.000 1.587 60 H HN 0.775 nan 8.280 nan 0.000 0.500 61 A N 4.202 126.951 122.820 -0.119 0.000 2.371 61 A HA 0.384 4.705 4.320 0.001 0.000 0.257 61 A C 0.414 177.911 177.584 -0.145 0.000 1.089 61 A CA -0.325 51.646 52.037 -0.110 0.000 0.794 61 A CB 0.376 19.327 19.000 -0.082 0.000 1.029 61 A HN 0.720 nan 8.150 nan 0.000 0.488 62 M N 2.301 121.783 119.600 -0.197 0.000 2.018 62 M HA 0.472 4.952 4.480 0.001 0.000 0.311 62 M C -0.239 175.878 176.300 -0.305 0.000 0.928 62 M CA 0.057 55.181 55.300 -0.294 0.000 0.911 62 M CB 1.693 34.060 32.600 -0.390 0.000 1.447 62 M HN 0.715 nan 8.290 nan 0.000 0.407 63 A N 3.282 125.940 122.820 -0.269 0.000 2.285 63 A HA 0.756 5.076 4.320 0.001 0.000 0.310 63 A C -0.845 176.651 177.584 -0.146 0.000 1.266 63 A CA -0.553 51.395 52.037 -0.150 0.000 0.832 63 A CB 0.328 19.299 19.000 -0.048 0.000 1.163 63 A HN 0.679 nan 8.150 nan 0.000 0.499 64 F N 2.222 122.175 119.950 0.005 0.000 2.590 64 F HA 0.087 4.615 4.527 0.001 0.000 0.389 64 F C 1.457 177.291 175.800 0.058 0.000 1.049 64 F CA 1.470 59.494 58.000 0.040 0.000 1.199 64 F CB 0.057 39.141 39.000 0.139 0.000 1.058 64 F HN 0.850 nan 8.300 nan 0.000 0.556 65 N N 1.880 120.711 118.700 0.218 0.000 2.753 65 N HA -0.218 4.522 4.740 0.001 0.000 0.251 65 N C 0.983 176.560 175.510 0.112 0.000 1.097 65 N CA 1.335 54.480 53.050 0.158 0.000 0.786 65 N CB -1.100 37.499 38.487 0.187 0.000 1.137 65 N HN 1.140 nan 8.380 nan 0.000 0.566 66 G N -2.475 106.369 108.800 0.074 0.000 2.184 66 G HA2 -0.308 3.652 3.960 0.001 0.000 0.264 66 G HA3 -0.308 3.652 3.960 0.001 0.000 0.264 66 G C 0.154 175.084 174.900 0.050 0.000 0.975 66 G CA 1.470 46.595 45.100 0.041 0.000 0.642 66 G HN 1.370 nan 8.290 nan 0.000 0.536 67 T N -2.682 111.924 114.554 0.086 0.000 2.932 67 T HA 0.732 5.082 4.350 0.001 0.000 0.289 67 T C -0.610 174.144 174.700 0.088 0.000 1.039 67 T CA -0.507 61.643 62.100 0.083 0.000 1.024 67 T CB 3.002 71.933 68.868 0.104 0.000 1.090 67 T HN 0.821 nan 8.240 nan 0.000 0.496 68 V N 3.901 123.853 119.914 0.063 0.000 2.376 68 V HA 0.474 4.594 4.120 0.001 0.000 0.287 68 V C -2.141 173.955 176.094 0.003 0.000 1.015 68 V CA -1.841 60.492 62.300 0.056 0.000 0.834 68 V CB 1.432 33.311 31.823 0.093 0.000 1.001 68 V HN 0.846 nan 8.190 nan 0.000 0.428 69 P HA 0.230 nan 4.420 nan 0.000 0.276 69 P C 0.414 177.796 177.300 0.138 0.000 1.261 69 P CA 0.014 63.128 63.100 0.025 0.000 0.800 69 P CB 0.933 32.610 31.700 -0.039 0.000 1.066 70 G N 0.889 109.814 108.800 0.209 0.000 2.690 70 G HA2 0.216 4.177 3.960 0.001 0.000 0.239 70 G HA3 0.216 4.177 3.960 0.001 0.000 0.239 70 G C -2.246 172.847 174.900 0.322 0.000 1.233 70 G CA -0.707 44.585 45.100 0.321 0.000 0.847 70 G HN 0.427 nan 8.290 nan 0.000 0.588 71 P HA 0.135 nan 4.420 nan 0.000 0.274 71 P C -0.321 177.098 177.300 0.198 0.000 1.231 71 P CA -0.629 62.636 63.100 0.275 0.000 0.790 71 P CB 1.122 32.962 31.700 0.233 0.000 0.951 72 L N 2.864 124.143 121.223 0.093 0.000 2.360 72 L HA 0.225 4.566 4.340 0.001 0.000 0.276 72 L C 0.248 177.121 176.870 0.004 0.000 1.121 72 L CA 0.350 55.112 54.840 -0.130 0.000 0.845 72 L CB -0.291 41.584 42.059 -0.306 0.000 1.143 72 L HN 0.289 nan 8.230 nan 0.000 0.452 73 M N 5.279 124.825 119.600 -0.090 0.000 2.238 73 M HA 0.431 4.912 4.480 0.001 0.000 0.350 73 M C -0.961 175.317 176.300 -0.036 0.000 1.138 73 M CA -0.645 54.517 55.300 -0.230 0.000 1.040 73 M CB 1.633 33.711 32.600 -0.869 0.000 1.639 73 M HN 0.260 nan 8.290 nan 0.000 0.451 74 V N 4.672 124.765 119.914 0.299 0.000 2.409 74 V HA 0.666 4.787 4.120 0.001 0.000 0.291 74 V C -0.118 176.120 176.094 0.241 0.000 1.020 74 V CA -0.715 61.625 62.300 0.066 0.000 0.848 74 V CB 1.498 33.112 31.823 -0.348 0.000 0.990 74 V HN 0.764 nan 8.190 nan 0.000 0.430 75 V N 1.950 121.904 119.914 0.067 0.000 3.119 75 V HA 0.753 4.873 4.120 0.001 0.000 0.311 75 V C -0.904 175.120 176.094 -0.118 0.000 1.259 75 V CA -0.864 61.484 62.300 0.081 0.000 1.067 75 V CB 2.235 34.102 31.823 0.074 0.000 1.123 75 V HN 0.813 nan 8.190 nan 0.000 0.463 76 H N -0.429 118.674 119.070 0.055 0.000 2.616 76 H HA 0.548 5.105 4.556 0.000 0.000 0.353 76 H C -0.203 175.132 175.328 0.011 0.000 1.170 76 H CA -0.327 55.749 56.048 0.046 0.000 1.212 76 H CB 1.202 30.988 29.762 0.039 0.000 1.653 76 H HN 0.893 nan 8.280 nan 0.000 0.537 77 Q N 1.261 121.146 119.800 0.141 0.000 2.283 77 Q HA -0.117 4.223 4.340 0.001 0.000 0.301 77 Q C -0.339 175.665 176.000 0.006 0.000 1.063 77 Q CA 0.684 56.525 55.803 0.064 0.000 0.952 77 Q CB 0.138 28.927 28.738 0.085 0.000 1.166 77 Q HN 0.729 nan 8.270 nan 0.000 0.381 78 D N 1.548 121.896 120.400 -0.086 0.000 2.946 78 D HA -0.172 4.468 4.640 0.001 0.000 0.202 78 D C -0.798 175.352 176.300 -0.249 0.000 1.068 78 D CA 1.160 55.052 54.000 -0.179 0.000 1.011 78 D CB -0.595 40.150 40.800 -0.092 0.000 1.105 78 D HN 0.611 nan 8.370 nan 0.000 0.425 79 D N -0.547 119.757 120.400 -0.160 0.000 2.361 79 D HA 0.161 4.802 4.640 0.001 0.000 0.239 79 D C 0.437 176.504 176.300 -0.388 0.000 1.200 79 D CA 0.359 54.277 54.000 -0.137 0.000 0.915 79 D CB 0.215 41.003 40.800 -0.019 0.000 1.170 79 D HN 0.080 nan 8.370 nan 0.000 0.444 80 Y N 0.137 120.346 120.300 -0.152 0.000 2.330 80 Y HA 0.350 4.901 4.550 0.000 0.000 0.336 80 Y C 0.346 176.047 175.900 -0.330 0.000 1.036 80 Y CA -0.752 57.193 58.100 -0.258 0.000 1.125 80 Y CB 1.125 39.477 38.460 -0.181 0.000 1.194 80 Y HN 0.127 nan 8.280 nan 0.000 0.469 81 L N 3.908 124.813 121.223 -0.530 0.000 2.257 81 L HA 0.414 4.754 4.340 0.001 0.000 0.290 81 L C -0.465 176.179 176.870 -0.377 0.000 1.044 81 L CA -0.305 54.231 54.840 -0.507 0.000 0.810 81 L CB 0.711 42.182 42.059 -0.980 0.000 1.193 81 L HN 0.710 nan 8.230 nan 0.000 0.425 82 E N 5.139 125.274 120.200 -0.108 0.000 2.149 82 E HA 0.273 4.623 4.350 0.001 0.000 0.255 82 E C -1.492 175.137 176.600 0.048 0.000 0.888 82 E CA -0.808 55.564 56.400 -0.048 0.000 0.742 82 E CB 1.385 31.056 29.700 -0.049 0.000 1.164 82 E HN 0.503 nan 8.360 nan 0.000 0.422 83 L N 4.214 125.481 121.223 0.072 0.000 2.282 83 L HA 0.407 4.747 4.340 0.001 0.000 0.288 83 L C -0.692 176.247 176.870 0.115 0.000 1.033 83 L CA 0.009 54.935 54.840 0.143 0.000 0.807 83 L CB 1.702 43.888 42.059 0.212 0.000 1.209 83 L HN 0.354 nan 8.230 nan 0.000 0.423 84 T N 6.591 121.207 114.554 0.104 0.000 2.727 84 T HA 0.434 4.784 4.350 0.001 0.000 0.298 84 T C -0.560 174.201 174.700 0.102 0.000 0.942 84 T CA -0.077 62.074 62.100 0.086 0.000 0.997 84 T CB 0.409 69.314 68.868 0.061 0.000 0.917 84 T HN 0.435 nan 8.240 nan 0.000 0.487 85 L N 5.741 127.029 121.223 0.108 0.000 2.296 85 L HA 0.667 5.007 4.340 0.001 0.000 0.286 85 L C -1.072 175.862 176.870 0.107 0.000 1.023 85 L CA -0.512 54.403 54.840 0.126 0.000 0.812 85 L CB 0.783 42.934 42.059 0.153 0.000 1.223 85 L HN 0.588 nan 8.230 nan 0.000 0.421 86 I N 4.640 125.271 120.570 0.102 0.000 2.436 86 I HA 0.380 4.551 4.170 0.001 0.000 0.289 86 I C -0.561 175.600 176.117 0.074 0.000 1.010 86 I CA -0.540 60.808 61.300 0.079 0.000 1.098 86 I CB 1.739 39.778 38.000 0.065 0.000 1.266 86 I HN 0.534 nan 8.210 nan 0.000 0.434 87 N N 8.326 127.074 118.700 0.079 0.000 2.621 87 N HA 0.420 5.161 4.740 0.001 0.000 0.237 87 N C -2.730 172.823 175.510 0.072 0.000 0.997 87 N CA -2.187 50.917 53.050 0.090 0.000 0.918 87 N CB 1.128 39.701 38.487 0.143 0.000 1.122 87 N HN 0.130 nan 8.380 nan 0.000 0.510 88 P HA 0.045 nan 4.420 nan 0.000 0.269 88 P C 0.528 177.856 177.300 0.047 0.000 1.215 88 P CA 0.034 63.160 63.100 0.044 0.000 0.780 88 P CB 0.548 32.268 31.700 0.033 0.000 0.898 89 E N 0.190 120.413 120.200 0.038 0.000 2.333 89 E HA -0.187 4.163 4.350 0.001 0.000 0.198 89 E C 0.934 177.556 176.600 0.035 0.000 1.007 89 E CA 1.549 57.970 56.400 0.035 0.000 0.845 89 E CB -0.985 28.732 29.700 0.028 0.000 0.766 89 E HN 0.476 nan 8.360 nan 0.000 0.507 90 T N -1.538 113.036 114.554 0.034 0.000 3.007 90 T HA -0.039 4.311 4.350 0.001 0.000 0.270 90 T C 0.789 175.513 174.700 0.042 0.000 1.107 90 T CA 0.205 62.325 62.100 0.033 0.000 1.118 90 T CB -0.261 68.623 68.868 0.027 0.000 0.889 90 T HN -0.008 nan 8.240 nan 0.000 0.506 91 N N 1.892 120.624 118.700 0.053 0.000 2.408 91 N HA 0.291 5.031 4.740 0.001 0.000 0.260 91 N C 1.371 176.922 175.510 0.069 0.000 1.242 91 N CA 0.454 53.549 53.050 0.076 0.000 0.959 91 N CB 1.410 39.971 38.487 0.123 0.000 1.201 91 N HN 0.469 nan 8.380 nan 0.000 0.511 92 T N -2.962 111.636 114.554 0.073 0.000 2.971 92 T HA 0.352 4.703 4.350 0.001 0.000 0.252 92 T C 0.611 175.324 174.700 0.021 0.000 1.022 92 T CA 0.085 62.213 62.100 0.046 0.000 0.980 92 T CB 0.029 68.925 68.868 0.046 0.000 1.044 92 T HN 0.220 nan 8.240 nan 0.000 0.501 93 L N 1.448 122.668 121.223 -0.004 0.000 2.319 93 L HA 0.619 4.959 4.340 0.001 0.000 0.267 93 L C 0.108 176.796 176.870 -0.302 0.000 1.011 93 L CA -1.420 53.341 54.840 -0.132 0.000 0.818 93 L CB 1.968 43.932 42.059 -0.158 0.000 1.316 93 L HN 0.123 nan 8.230 nan 0.000 0.432 94 M N 2.113 121.564 119.600 -0.248 0.000 2.238 94 M HA 0.255 4.736 4.480 0.001 0.000 0.347 94 M C -1.042 174.991 176.300 -0.444 0.000 1.173 94 M CA 0.462 55.625 55.300 -0.228 0.000 1.147 94 M CB 0.155 32.692 32.600 -0.106 0.000 1.547 94 M HN 0.538 nan 8.290 nan 0.000 0.455 95 H N 3.003 122.101 119.070 0.047 0.000 2.928 95 H HA 0.563 5.119 4.556 0.001 0.000 0.371 95 H C -0.901 174.451 175.328 0.039 0.000 1.186 95 H CA -0.738 55.334 56.048 0.040 0.000 1.134 95 H CB 1.796 31.570 29.762 0.021 0.000 1.824 95 H HN 0.762 nan 8.280 nan 0.000 0.554 96 N N 0.718 119.530 118.700 0.186 0.000 3.418 96 N HA 0.422 5.163 4.740 0.001 0.000 0.316 96 N C -1.350 174.282 175.510 0.203 0.000 1.601 96 N CA -0.749 52.393 53.050 0.154 0.000 0.805 96 N CB 1.922 40.457 38.487 0.080 0.000 1.873 96 N HN 0.618 nan 8.380 nan 0.000 0.615 97 I N -0.507 120.128 120.570 0.108 0.000 2.607 97 I HA 0.318 4.488 4.170 0.001 0.000 0.290 97 I C -1.818 174.221 176.117 -0.130 0.000 1.129 97 I CA -0.518 60.771 61.300 -0.017 0.000 1.042 97 I CB 1.821 39.706 38.000 -0.192 0.000 1.242 97 I HN 0.580 nan 8.210 nan 0.000 0.421 98 D N 7.469 127.703 120.400 -0.277 0.000 2.414 98 D HA 0.296 4.936 4.640 0.001 0.000 0.232 98 D C -1.372 174.732 176.300 -0.327 0.000 1.070 98 D CA -0.063 53.776 54.000 -0.267 0.000 0.839 98 D CB 0.629 41.202 40.800 -0.379 0.000 1.079 98 D HN 0.197 nan 8.370 nan 0.000 0.521 99 F N 3.004 122.819 119.950 -0.224 0.000 2.421 99 F HA 0.220 4.748 4.527 0.001 0.000 0.358 99 F C 1.943 177.649 175.800 -0.158 0.000 1.115 99 F CA -0.392 57.460 58.000 -0.246 0.000 1.160 99 F CB 0.927 39.586 39.000 -0.569 0.000 1.123 99 F HN 0.514 nan 8.300 nan 0.000 0.508 100 H N 2.051 121.141 119.070 0.033 0.000 2.489 100 H HA -0.146 4.410 4.556 0.001 0.000 0.295 100 H C 1.939 177.209 175.328 -0.098 0.000 1.082 100 H CA 0.590 56.677 56.048 0.066 0.000 1.295 100 H CB 0.389 30.294 29.762 0.238 0.000 1.380 100 H HN 0.762 nan 8.280 nan 0.000 0.548 101 A N 1.065 123.715 122.820 -0.284 0.000 2.119 101 A HA 0.230 4.550 4.320 0.001 0.000 0.217 101 A C 1.437 178.625 177.584 -0.660 0.000 1.153 101 A CA 0.613 52.051 52.037 -0.998 0.000 0.692 101 A CB -0.053 18.432 19.000 -0.857 0.000 0.799 101 A HN 0.331 nan 8.150 nan 0.000 0.458 102 A N -0.947 121.445 122.820 -0.713 0.000 2.269 102 A HA 0.633 4.954 4.320 0.001 0.000 0.319 102 A C -0.071 177.321 177.584 -0.319 0.000 1.110 102 A CA -0.187 51.379 52.037 -0.785 0.000 0.847 102 A CB 0.536 18.756 19.000 -1.301 0.000 1.161 102 A HN 0.159 nan 8.150 nan 0.000 0.497 103 T N 0.452 114.894 114.554 -0.186 0.000 2.847 103 T HA 0.684 5.034 4.350 0.001 0.000 0.291 103 T C -0.017 174.654 174.700 -0.049 0.000 0.998 103 T CA 0.482 62.531 62.100 -0.085 0.000 0.967 103 T CB 0.981 69.824 68.868 -0.041 0.000 0.954 103 T HN 2.208 nan 8.240 nan 0.000 0.441 104 G N 1.843 110.620 108.800 -0.039 0.000 2.539 104 G HA2 0.423 4.383 3.960 0.001 0.000 0.686 104 G HA3 0.423 4.383 3.960 0.001 0.000 0.686 104 G C 0.148 175.041 174.900 -0.013 0.000 1.258 104 G CA -0.286 44.805 45.100 -0.015 0.000 0.846 104 G HN 1.790 nan 8.290 nan 0.000 0.647 105 A N -0.265 122.556 122.820 0.001 0.000 2.511 105 A HA 0.104 4.424 4.320 0.001 0.000 0.297 105 A C 1.439 179.026 177.584 0.005 0.000 1.476 105 A CA 1.665 53.708 52.037 0.009 0.000 0.757 105 A CB -1.875 17.136 19.000 0.018 0.000 1.072 105 A HN 2.554 nan 8.150 nan 0.000 0.413 106 L N -3.560 117.664 121.223 0.002 0.000 3.678 106 L HA -0.256 4.084 4.340 0.001 0.000 0.425 106 L C 1.575 178.441 176.870 -0.007 0.000 1.240 106 L CA 0.797 55.640 54.840 0.005 0.000 0.876 106 L CB -2.050 40.020 42.059 0.017 0.000 1.766 106 L HN 2.346 nan 8.230 nan 0.000 0.917 107 G N -1.560 107.223 108.800 -0.029 0.000 2.155 107 G HA2 0.029 3.989 3.960 0.001 0.000 0.257 107 G HA3 0.029 3.989 3.960 0.001 0.000 0.257 107 G C 1.166 176.046 174.900 -0.033 0.000 0.983 107 G CA 0.744 45.809 45.100 -0.058 0.000 0.676 107 G HN 1.904 nan 8.290 nan 0.000 0.528 108 G N -1.964 106.836 108.800 -0.001 0.000 2.218 108 G HA2 0.116 4.076 3.960 0.001 0.000 0.216 108 G HA3 0.116 4.076 3.960 0.001 0.000 0.216 108 G C 1.935 176.867 174.900 0.053 0.000 0.994 108 G CA 1.048 46.181 45.100 0.055 0.000 0.637 108 G HN 1.836 nan 8.290 nan 0.000 0.505 109 G N 0.840 109.652 108.800 0.021 0.000 2.442 109 G HA2 0.195 4.155 3.960 0.001 0.000 0.219 109 G HA3 0.195 4.155 3.960 0.001 0.000 0.219 109 G C 1.706 176.624 174.900 0.030 0.000 1.141 109 G CA 1.802 46.914 45.100 0.020 0.000 0.763 109 G HN 1.486 nan 8.290 nan 0.000 0.554 110 G N 0.076 108.892 108.800 0.027 0.000 2.598 110 G HA2 0.111 4.071 3.960 0.001 0.000 0.215 110 G HA3 0.111 4.071 3.960 0.001 0.000 0.215 110 G C 1.406 176.325 174.900 0.031 0.000 1.131 110 G CA 0.262 45.377 45.100 0.026 0.000 0.785 110 G HN 0.446 nan 8.290 nan 0.000 0.539 111 L N 0.514 121.762 121.223 0.042 0.000 2.766 111 L HA 0.204 4.545 4.340 0.001 0.000 0.242 111 L C 1.629 178.534 176.870 0.059 0.000 1.136 111 L CA 0.704 55.573 54.840 0.048 0.000 0.933 111 L CB 0.673 42.763 42.059 0.053 0.000 1.241 111 L HN 0.214 nan 8.230 nan 0.000 0.522 112 T N -4.854 109.739 114.554 0.065 0.000 3.252 112 T HA 0.214 4.565 4.350 0.001 0.000 0.286 112 T C 0.334 175.080 174.700 0.078 0.000 1.013 112 T CA -0.416 61.733 62.100 0.082 0.000 0.914 112 T CB -0.065 68.867 68.868 0.107 0.000 1.131 112 T HN 0.081 nan 8.240 nan 0.000 0.529 113 E N 2.732 122.965 120.200 0.056 0.000 2.159 113 E HA 0.318 4.668 4.350 0.001 0.000 0.272 113 E C -0.039 176.589 176.600 0.047 0.000 1.138 113 E CA -0.187 56.240 56.400 0.044 0.000 0.915 113 E CB 0.271 29.985 29.700 0.022 0.000 1.028 113 E HN 0.704 nan 8.360 nan 0.000 0.423 114 I N 0.565 121.173 120.570 0.064 0.000 2.418 114 I HA 0.374 4.544 4.170 0.001 0.000 0.287 114 I C -0.322 175.828 176.117 0.056 0.000 1.008 114 I CA -1.024 60.315 61.300 0.065 0.000 1.104 114 I CB 1.374 39.426 38.000 0.087 0.000 1.264 114 I HN 0.162 nan 8.210 nan 0.000 0.438 115 N N 5.977 124.698 118.700 0.036 0.000 2.424 115 N HA 0.321 5.061 4.740 0.001 0.000 0.257 115 N C -2.578 172.961 175.510 0.048 0.000 1.250 115 N CA -1.125 51.940 53.050 0.025 0.000 0.946 115 N CB 0.239 38.735 38.487 0.014 0.000 1.175 115 N HN 0.446 nan 8.380 nan 0.000 0.477 116 P HA 0.019 nan 4.420 nan 0.000 0.262 116 P C 0.555 177.882 177.300 0.044 0.000 1.182 116 P CA 0.929 64.063 63.100 0.057 0.000 0.761 116 P CB 0.410 32.139 31.700 0.048 0.000 0.795 117 G N 1.463 110.290 108.800 0.046 0.000 2.175 117 G HA2 -0.198 3.762 3.960 0.001 0.000 0.244 117 G HA3 -0.198 3.762 3.960 0.001 0.000 0.244 117 G C -0.085 174.838 174.900 0.038 0.000 0.982 117 G CA -0.302 44.820 45.100 0.037 0.000 0.641 117 G HN 0.546 nan 8.290 nan 0.000 0.527 118 E N -0.044 120.184 120.200 0.046 0.000 2.263 118 E HA 0.645 4.995 4.350 0.001 0.000 0.264 118 E C 0.038 176.671 176.600 0.055 0.000 0.923 118 E CA -0.822 55.605 56.400 0.046 0.000 0.802 118 E CB 1.580 31.307 29.700 0.045 0.000 1.228 118 E HN 0.491 nan 8.360 nan 0.000 0.417 119 K N -0.367 120.064 120.400 0.052 0.000 2.466 119 K HA 0.732 5.052 4.320 0.001 0.000 0.260 119 K C -0.947 175.688 176.600 0.058 0.000 1.011 119 K CA -0.765 55.557 56.287 0.059 0.000 0.871 119 K CB 2.384 34.916 32.500 0.053 0.000 1.404 119 K HN 0.391 nan 8.250 nan 0.000 0.450 120 T N 0.262 114.857 114.554 0.067 0.000 2.853 120 T HA 0.559 4.909 4.350 0.001 0.000 0.311 120 T C -1.712 173.030 174.700 0.070 0.000 1.307 120 T CA -0.840 61.299 62.100 0.066 0.000 1.019 120 T CB 1.002 69.914 68.868 0.074 0.000 1.264 120 T HN 0.578 nan 8.240 nan 0.000 0.497 121 I N 3.577 124.185 120.570 0.062 0.000 2.447 121 I HA 0.530 4.701 4.170 0.001 0.000 0.287 121 I C -1.235 174.922 176.117 0.066 0.000 1.023 121 I CA -0.954 60.382 61.300 0.060 0.000 1.083 121 I CB 1.883 39.905 38.000 0.036 0.000 1.245 121 I HN 0.408 nan 8.210 nan 0.000 0.434 122 L N 7.259 128.536 121.223 0.089 0.000 2.341 122 L HA 0.607 4.947 4.340 0.001 0.000 0.278 122 L C -0.638 176.281 176.870 0.081 0.000 1.005 122 L CA -0.211 54.692 54.840 0.106 0.000 0.818 122 L CB 1.620 43.781 42.059 0.170 0.000 1.259 122 L HN 0.600 nan 8.230 nan 0.000 0.418 123 R N 4.699 125.242 120.500 0.071 0.000 2.534 123 R HA 0.647 4.987 4.340 0.001 0.000 0.301 123 R C -1.796 174.577 176.300 0.120 0.000 0.961 123 R CA -0.556 55.561 56.100 0.028 0.000 0.871 123 R CB 1.190 31.491 30.300 0.001 0.000 1.170 123 R HN 0.673 nan 8.270 nan 0.000 0.446 124 F N 0.810 120.729 119.950 -0.052 0.000 2.599 124 F HA 0.514 5.041 4.527 0.000 0.000 0.311 124 F C -1.168 174.589 175.800 -0.072 0.000 1.076 124 F CA -1.253 56.708 58.000 -0.063 0.000 0.937 124 F CB 1.313 40.207 39.000 -0.176 0.000 1.282 124 F HN 0.279 nan 8.300 nan 0.000 0.460 125 K N 2.200 122.623 120.400 0.039 0.000 2.258 125 K HA 0.649 4.969 4.320 0.001 0.000 0.284 125 K C -0.389 176.130 176.600 -0.134 0.000 1.051 125 K CA -0.533 55.556 56.287 -0.330 0.000 0.923 125 K CB 1.169 33.483 32.500 -0.310 0.000 1.046 125 K HN 0.931 nan 8.250 nan 0.000 0.474 126 A N 3.979 126.625 122.820 -0.289 0.000 2.990 126 A HA 0.064 4.384 4.320 0.001 0.000 0.282 126 A C 1.060 178.585 177.584 -0.099 0.000 1.688 126 A CA -0.299 51.665 52.037 -0.122 0.000 1.391 126 A CB -0.671 18.227 19.000 -0.170 0.000 1.112 126 A HN 0.919 nan 8.150 nan 0.000 0.588 127 T N -1.395 113.118 114.554 -0.069 0.000 3.055 127 T HA 0.085 4.435 4.350 0.001 0.000 0.265 127 T C 0.632 175.337 174.700 0.009 0.000 1.111 127 T CA 0.860 62.933 62.100 -0.045 0.000 1.118 127 T CB -0.176 68.673 68.868 -0.032 0.000 0.909 127 T HN 0.511 nan 8.240 nan 0.000 0.501 128 K N 2.471 122.891 120.400 0.033 0.000 2.376 128 K HA 0.460 4.780 4.320 0.001 0.000 0.257 128 K C -3.089 173.664 176.600 0.255 0.000 0.939 128 K CA -2.474 53.899 56.287 0.144 0.000 0.809 128 K CB 2.271 34.899 32.500 0.214 0.000 1.121 128 K HN 0.061 nan 8.250 nan 0.000 0.425 129 P HA 0.305 nan 4.420 nan 0.000 0.285 129 P C -0.300 177.043 177.300 0.071 0.000 1.259 129 P CA -0.062 63.199 63.100 0.268 0.000 0.794 129 P CB 1.540 33.415 31.700 0.292 0.000 0.940 130 G N 1.090 109.807 108.800 -0.138 0.000 2.337 130 G HA2 0.347 4.308 3.960 0.001 0.000 0.298 130 G HA3 0.347 4.308 3.960 0.001 0.000 0.298 130 G C -1.103 173.367 174.900 -0.716 0.000 1.335 130 G CA -0.443 43.962 45.100 -1.158 0.000 0.875 130 G HN 0.473 nan 8.290 nan 0.000 0.579 131 V N -1.912 117.490 119.914 -0.853 0.000 2.567 131 V HA 0.904 5.024 4.120 0.001 0.000 0.289 131 V C -0.550 175.247 176.094 -0.495 0.000 1.049 131 V CA -0.806 61.268 62.300 -0.377 0.000 0.969 131 V CB 0.773 32.469 31.823 -0.213 0.000 0.995 131 V HN 0.715 nan 8.190 nan 0.000 0.471 132 F N 1.653 121.563 119.950 -0.066 0.000 2.569 132 F HA 0.607 5.135 4.527 0.001 0.000 0.312 132 F C 0.080 175.861 175.800 -0.033 0.000 1.109 132 F CA -1.004 57.000 58.000 0.006 0.000 0.919 132 F CB 2.183 41.227 39.000 0.072 0.000 1.211 132 F HN 0.417 nan 8.300 nan 0.000 0.446 133 V N 3.016 122.985 119.914 0.091 0.000 2.843 133 V HA 0.051 4.171 4.120 0.001 0.000 0.305 133 V C -0.659 175.292 176.094 -0.238 0.000 1.065 133 V CA 0.004 62.198 62.300 -0.175 0.000 1.116 133 V CB 0.469 32.119 31.823 -0.289 0.000 0.968 133 V HN 0.639 nan 8.190 nan 0.000 0.487 134 Y N 2.955 123.084 120.300 -0.285 0.000 2.536 134 Y HA 0.874 5.425 4.550 0.001 0.000 0.347 134 Y C -0.558 175.173 175.900 -0.282 0.000 1.000 134 Y CA -1.535 56.284 58.100 -0.469 0.000 1.051 134 Y CB 1.509 39.487 38.460 -0.804 0.000 1.259 134 Y HN 0.857 nan 8.280 nan 0.000 0.468 135 H N -0.174 118.863 119.070 -0.054 0.000 3.068 135 H HA 0.460 5.016 4.556 0.001 0.000 0.342 135 H C -1.549 173.923 175.328 0.241 0.000 1.284 135 H CA -1.466 54.657 56.048 0.126 0.000 1.181 135 H CB 0.650 30.429 29.762 0.029 0.000 1.898 135 H HN 1.144 nan 8.280 nan 0.000 0.540 136 C N 2.138 121.746 119.300 0.513 0.000 2.676 136 C HA 0.714 5.175 4.460 0.001 0.000 0.416 136 C C 0.786 175.976 174.990 0.334 0.000 1.299 136 C CA 0.782 60.017 59.018 0.362 0.000 2.048 136 C CB -1.155 26.769 27.740 0.307 0.000 2.713 136 C HN 0.988 nan 8.230 nan 0.000 0.624 137 A N 6.582 129.499 122.820 0.162 0.000 3.307 137 A HA 0.512 4.832 4.320 0.001 0.000 0.289 137 A C -2.927 174.665 177.584 0.014 0.000 1.138 137 A CA -0.673 51.449 52.037 0.141 0.000 0.860 137 A CB 0.252 19.374 19.000 0.203 0.000 1.318 137 A HN 0.706 nan 8.150 nan 0.000 0.551 138 P HA 0.391 nan 4.420 nan 0.000 0.282 138 P C -2.742 174.521 177.300 -0.063 0.000 1.262 138 P CA -1.268 61.747 63.100 -0.141 0.000 0.773 138 P CB 0.249 31.745 31.700 -0.340 0.000 0.879 139 P HA -0.003 nan 4.420 nan 0.000 0.260 139 P C 1.153 178.454 177.300 0.003 0.000 1.172 139 P CA 1.515 64.616 63.100 0.002 0.000 0.760 139 P CB -0.062 31.639 31.700 0.002 0.000 0.773 140 G N 3.083 111.900 108.800 0.027 0.000 2.225 140 G HA2 -0.252 3.708 3.960 0.001 0.000 0.254 140 G HA3 -0.252 3.708 3.960 0.001 0.000 0.254 140 G C 0.468 175.413 174.900 0.076 0.000 0.988 140 G CA 0.016 45.139 45.100 0.037 0.000 0.625 140 G HN 0.500 nan 8.290 nan 0.000 0.527 141 M N 0.839 120.494 119.600 0.091 0.000 3.017 141 M HA 0.315 4.796 4.480 0.001 0.000 0.423 141 M C 1.710 178.158 176.300 0.247 0.000 1.395 141 M CA -0.033 55.404 55.300 0.229 0.000 0.816 141 M CB 0.573 33.323 32.600 0.250 0.000 1.440 141 M HN 0.038 nan 8.290 nan 0.000 0.506 142 V N 2.409 122.423 119.914 0.167 0.000 2.223 142 V HA -0.128 3.992 4.120 0.001 0.000 0.244 142 V C -0.303 175.914 176.094 0.205 0.000 1.045 142 V CA 2.178 64.572 62.300 0.156 0.000 1.000 142 V CB -1.653 30.248 31.823 0.130 0.000 0.635 142 V HN 0.273 nan 8.190 nan 0.000 0.445 143 P HA -0.195 nan 4.420 nan 0.000 0.218 143 P C 1.430 178.878 177.300 0.247 0.000 1.149 143 P CA 1.583 64.771 63.100 0.147 0.000 0.817 143 P CB -0.185 31.561 31.700 0.076 0.000 0.785 144 W N 1.314 122.709 121.300 0.159 0.000 2.338 144 W HA -0.173 4.487 4.660 0.000 0.000 0.304 144 W C 2.456 179.112 176.519 0.230 0.000 1.212 144 W CA 1.641 59.107 57.345 0.202 0.000 1.264 144 W CB -1.272 28.392 29.460 0.341 0.000 1.142 144 W HN 0.102 nan 8.180 nan 0.000 0.512 145 H N -1.382 117.705 119.070 0.029 0.000 2.357 145 H HA -0.141 4.416 4.556 0.001 0.000 0.301 145 H C 2.179 177.478 175.328 -0.048 0.000 1.082 145 H CA 1.943 57.918 56.048 -0.121 0.000 1.342 145 H CB -0.435 29.337 29.762 0.016 0.000 1.389 145 H HN 0.001 nan 8.280 nan 0.000 0.511 146 V N 1.279 121.287 119.914 0.157 0.000 2.295 146 V HA -0.196 3.924 4.120 0.001 0.000 0.246 146 V C 2.625 178.747 176.094 0.048 0.000 1.049 146 V CA 1.760 64.109 62.300 0.081 0.000 1.024 146 V CB -0.485 31.334 31.823 -0.008 0.000 0.648 146 V HN 0.392 nan 8.190 nan 0.000 0.447 147 V N -2.899 117.066 119.914 0.086 0.000 3.646 147 V HA 0.165 4.285 4.120 0.001 0.000 0.277 147 V C 1.519 177.744 176.094 0.219 0.000 1.274 147 V CA 1.144 63.535 62.300 0.152 0.000 1.164 147 V CB -0.073 31.929 31.823 0.298 0.000 0.926 147 V HN 0.399 nan 8.190 nan 0.000 0.442 148 S N 1.031 116.763 115.700 0.053 0.000 2.634 148 S HA 0.467 4.937 4.470 0.001 0.000 0.221 148 S C 1.613 176.271 174.600 0.097 0.000 0.952 148 S CA 0.642 58.848 58.200 0.011 0.000 0.930 148 S CB 0.173 63.140 63.200 -0.387 0.000 0.780 148 S HN 1.336 nan 8.310 nan 0.000 0.498 149 G N 1.648 110.515 108.800 0.113 0.000 2.141 149 G HA2 -0.273 3.687 3.960 0.001 0.000 0.242 149 G HA3 -0.273 3.687 3.960 0.001 0.000 0.242 149 G C 0.229 175.152 174.900 0.038 0.000 0.982 149 G CA 0.107 45.251 45.100 0.073 0.000 0.662 149 G HN 0.501 nan 8.290 nan 0.000 0.527 150 M N 1.591 121.200 119.600 0.015 0.000 3.596 150 M HA 0.387 4.867 4.480 0.001 0.000 0.219 150 M C 0.382 176.871 176.300 0.314 0.000 1.471 150 M CA 0.300 55.618 55.300 0.030 0.000 1.644 150 M CB -0.692 31.835 32.600 -0.120 0.000 1.083 150 M HN 0.591 nan 8.290 nan 0.000 0.579 151 N N -0.338 118.530 118.700 0.281 0.000 2.710 151 N HA 0.876 5.617 4.740 0.001 0.000 0.257 151 N C -0.764 174.642 175.510 -0.173 0.000 1.327 151 N CA -0.881 52.232 53.050 0.105 0.000 0.861 151 N CB 1.390 39.892 38.487 0.024 0.000 1.532 151 N HN 0.154 nan 8.380 nan 0.000 0.499 152 G N -0.828 107.492 108.800 -0.800 0.000 2.793 152 G HA2 0.881 4.841 3.960 0.001 0.000 0.248 152 G HA3 0.881 4.841 3.960 0.001 0.000 0.248 152 G C -1.778 172.561 174.900 -0.936 0.000 1.198 152 G CA -0.282 44.305 45.100 -0.856 0.000 0.865 152 G HN 1.062 nan 8.290 nan 0.000 0.534 153 A N -0.976 121.365 122.820 -0.798 0.000 2.609 153 A HA 0.814 5.134 4.320 0.001 0.000 0.291 153 A C -1.051 176.472 177.584 -0.102 0.000 1.096 153 A CA -0.170 51.623 52.037 -0.407 0.000 0.684 153 A CB 1.239 19.989 19.000 -0.417 0.000 1.282 153 A HN 1.897 nan 8.150 nan 0.000 0.412 154 I N -1.688 118.924 120.570 0.070 0.000 2.892 154 I HA 0.857 5.028 4.170 0.001 0.000 0.306 154 I C -0.734 175.413 176.117 0.051 0.000 1.078 154 I CA -1.146 60.199 61.300 0.075 0.000 1.032 154 I CB 2.204 40.321 38.000 0.195 0.000 1.229 154 I HN 0.778 nan 8.210 nan 0.000 0.435 155 M N 4.982 124.584 119.600 0.002 0.000 2.190 155 M HA 0.537 5.017 4.480 0.001 0.000 0.312 155 M C -1.855 174.484 176.300 0.066 0.000 0.990 155 M CA -0.702 54.621 55.300 0.037 0.000 0.927 155 M CB 1.798 34.372 32.600 -0.043 0.000 1.571 155 M HN 0.544 nan 8.290 nan 0.000 0.427 156 V N 6.803 126.821 119.914 0.174 0.000 2.294 156 V HA 0.328 4.449 4.120 0.001 0.000 0.272 156 V C -0.018 176.196 176.094 0.200 0.000 1.027 156 V CA -0.575 61.808 62.300 0.140 0.000 0.823 156 V CB 0.679 32.617 31.823 0.191 0.000 1.030 156 V HN 0.824 nan 8.190 nan 0.000 0.457 157 L N 7.218 128.444 121.223 0.005 0.000 2.417 157 L HA 0.341 4.682 4.340 0.001 0.000 0.268 157 L C -2.053 174.874 176.870 0.095 0.000 1.158 157 L CA -1.562 53.268 54.840 -0.016 0.000 0.819 157 L CB 0.927 42.827 42.059 -0.266 0.000 1.112 157 L HN 0.369 nan 8.230 nan 0.000 0.458 158 P HA 0.082 nan 4.420 nan 0.000 0.269 158 P C -0.032 177.387 177.300 0.198 0.000 1.209 158 P CA -0.177 63.000 63.100 0.128 0.000 0.776 158 P CB 0.482 32.229 31.700 0.079 0.000 0.876 159 R N 1.421 122.020 120.500 0.165 0.000 2.152 159 R HA -0.111 4.230 4.340 0.001 0.000 0.232 159 R C 0.828 177.169 176.300 0.068 0.000 1.117 159 R CA 1.079 57.249 56.100 0.117 0.000 0.981 159 R CB -0.175 30.146 30.300 0.035 0.000 0.870 159 R HN 0.518 nan 8.270 nan 0.000 0.451 160 E N 0.338 120.595 120.200 0.095 0.000 2.419 160 E HA 0.142 4.492 4.350 0.001 0.000 0.190 160 E C 0.779 177.453 176.600 0.123 0.000 1.040 160 E CA 0.269 56.738 56.400 0.116 0.000 0.900 160 E CB 0.275 30.066 29.700 0.153 0.000 1.054 160 E HN 0.416 nan 8.360 nan 0.000 0.462 161 G N 0.913 109.756 108.800 0.072 0.000 2.750 161 G HA2 -0.296 3.664 3.960 0.001 0.000 0.228 161 G HA3 -0.296 3.664 3.960 0.001 0.000 0.228 161 G C -0.234 174.569 174.900 -0.162 0.000 1.367 161 G CA -0.460 44.605 45.100 -0.058 0.000 0.871 161 G HN 0.211 nan 8.290 nan 0.000 0.560 162 L N 0.636 121.662 121.223 -0.327 0.000 2.395 162 L HA 0.621 4.961 4.340 0.001 0.000 0.269 162 L C 0.603 177.193 176.870 -0.468 0.000 1.133 162 L CA -0.452 54.147 54.840 -0.401 0.000 0.812 162 L CB 1.027 42.822 42.059 -0.440 0.000 1.125 162 L HN 0.685 nan 8.230 nan 0.000 0.452 163 H N -1.082 117.913 119.070 -0.125 0.000 2.865 163 H HA 0.312 4.868 4.556 0.001 0.000 0.372 163 H C -0.859 174.449 175.328 -0.034 0.000 1.173 163 H CA -0.998 54.993 56.048 -0.094 0.000 1.147 163 H CB 1.301 31.029 29.762 -0.057 0.000 1.805 163 H HN 0.607 nan 8.280 nan 0.000 0.553 164 D N -0.242 120.122 120.400 -0.061 0.000 2.447 164 D HA 0.118 4.758 4.640 0.001 0.000 0.265 164 D C 1.600 177.923 176.300 0.038 0.000 1.250 164 D CA -0.281 53.640 54.000 -0.131 0.000 1.046 164 D CB 0.110 40.737 40.800 -0.290 0.000 1.095 164 D HN 0.664 nan 8.370 nan 0.000 0.555 165 G N -1.023 107.798 108.800 0.036 0.000 2.535 165 G HA2 -0.234 3.727 3.960 0.001 0.000 0.218 165 G HA3 -0.234 3.727 3.960 0.001 0.000 0.218 165 G C 0.972 175.895 174.900 0.038 0.000 1.122 165 G CA 0.508 45.638 45.100 0.051 0.000 0.769 165 G HN 0.423 nan 8.290 nan 0.000 0.549 166 K N -0.741 119.676 120.400 0.029 0.000 2.373 166 K HA 0.392 4.712 4.320 0.001 0.000 0.202 166 K C 1.408 178.018 176.600 0.016 0.000 1.025 166 K CA 0.457 56.755 56.287 0.019 0.000 1.115 166 K CB 0.808 33.318 32.500 0.017 0.000 0.858 166 K HN 0.187 nan 8.250 nan 0.000 0.525 167 G N 1.344 110.162 108.800 0.029 0.000 2.176 167 G HA2 -0.351 3.610 3.960 0.001 0.000 0.253 167 G HA3 -0.351 3.610 3.960 0.001 0.000 0.253 167 G C -0.055 174.925 174.900 0.133 0.000 0.979 167 G CA 0.172 45.284 45.100 0.021 0.000 0.641 167 G HN 0.288 nan 8.290 nan 0.000 0.530 168 K N 1.173 121.620 120.400 0.080 0.000 2.322 168 K HA 0.630 4.950 4.320 0.001 0.000 0.283 168 K C 1.038 177.620 176.600 -0.029 0.000 1.042 168 K CA 0.101 56.411 56.287 0.039 0.000 0.958 168 K CB 0.433 32.919 32.500 -0.024 0.000 0.984 168 K HN 0.655 nan 8.250 nan 0.000 0.473 169 A N 4.890 127.651 122.820 -0.099 0.000 2.498 169 A HA 0.207 4.527 4.320 0.001 0.000 0.239 169 A C -0.459 176.908 177.584 -0.362 0.000 1.068 169 A CA 0.037 51.838 52.037 -0.394 0.000 0.766 169 A CB -0.010 18.801 19.000 -0.315 0.000 1.003 169 A HN 0.757 nan 8.150 nan 0.000 0.497 170 L N 2.694 123.645 121.223 -0.453 0.000 2.342 170 L HA 0.400 4.740 4.340 0.001 0.000 0.276 170 L C -0.406 176.345 176.870 -0.198 0.000 0.997 170 L CA -0.213 54.335 54.840 -0.487 0.000 0.838 170 L CB 2.081 43.615 42.059 -0.875 0.000 1.224 170 L HN 0.702 nan 8.230 nan 0.000 0.416 171 T N 1.791 116.355 114.554 0.018 0.000 2.791 171 T HA 0.440 4.791 4.350 0.001 0.000 0.288 171 T C -0.583 174.255 174.700 0.230 0.000 0.999 171 T CA -0.462 61.645 62.100 0.012 0.000 0.952 171 T CB 0.578 69.391 68.868 -0.092 0.000 0.938 171 T HN 0.294 nan 8.240 nan 0.000 0.444 172 Y N 0.799 121.246 120.300 0.245 0.000 2.307 172 Y HA 0.525 5.075 4.550 0.000 0.000 0.324 172 Y C 0.729 176.626 175.900 -0.004 0.000 1.238 172 Y CA -1.130 57.002 58.100 0.053 0.000 1.280 172 Y CB 0.577 39.020 38.460 -0.029 0.000 1.248 172 Y HN 0.418 nan 8.280 nan 0.000 0.508 173 D N 1.066 121.545 120.400 0.131 0.000 2.216 173 D HA 0.047 4.687 4.640 0.001 0.000 0.208 173 D C -0.135 176.239 176.300 0.122 0.000 0.960 173 D CA 1.087 55.133 54.000 0.078 0.000 0.861 173 D CB 0.340 41.169 40.800 0.048 0.000 0.985 173 D HN 0.566 nan 8.370 nan 0.000 0.493 174 K N 0.124 120.612 120.400 0.146 0.000 2.435 174 K HA 0.601 4.921 4.320 0.001 0.000 0.251 174 K C -0.961 175.605 176.600 -0.056 0.000 0.954 174 K CA -0.659 55.645 56.287 0.028 0.000 0.820 174 K CB 3.307 35.770 32.500 -0.061 0.000 1.292 174 K HN -0.119 nan 8.250 nan 0.000 0.436 175 I N 1.630 122.070 120.570 -0.216 0.000 2.582 175 I HA 0.448 4.619 4.170 0.001 0.000 0.292 175 I C -1.797 174.099 176.117 -0.368 0.000 1.066 175 I CA -0.757 60.357 61.300 -0.311 0.000 1.053 175 I CB 1.251 39.036 38.000 -0.359 0.000 1.241 175 I HN 0.575 nan 8.210 nan 0.000 0.421 176 Y N 5.980 126.259 120.300 -0.034 0.000 2.499 176 Y HA 0.424 4.975 4.550 0.001 0.000 0.347 176 Y C -1.162 174.735 175.900 -0.006 0.000 0.987 176 Y CA -0.586 57.478 58.100 -0.060 0.000 1.044 176 Y CB 1.831 40.210 38.460 -0.134 0.000 1.245 176 Y HN 0.421 nan 8.280 nan 0.000 0.461 177 Y N 2.359 122.669 120.300 0.017 0.000 2.345 177 Y HA 0.665 5.215 4.550 0.001 0.000 0.331 177 Y C -1.510 174.303 175.900 -0.146 0.000 0.959 177 Y CA -1.814 56.250 58.100 -0.060 0.000 1.204 177 Y CB 0.835 39.268 38.460 -0.045 0.000 1.135 177 Y HN 0.355 nan 8.280 nan 0.000 0.477 178 V N 6.515 126.124 119.914 -0.509 0.000 2.318 178 V HA 0.517 4.637 4.120 0.001 0.000 0.271 178 V C 0.565 176.084 176.094 -0.958 0.000 1.030 178 V CA -0.415 61.421 62.300 -0.773 0.000 0.844 178 V CB 0.999 32.343 31.823 -0.799 0.000 1.015 178 V HN 0.992 nan 8.190 nan 0.000 0.460 179 G N 3.605 111.822 108.800 -0.971 0.000 2.320 179 G HA2 0.492 4.453 3.960 0.001 0.000 0.300 179 G HA3 0.492 4.453 3.960 0.001 0.000 0.300 179 G C -0.424 174.303 174.900 -0.289 0.000 1.126 179 G CA -0.299 44.439 45.100 -0.602 0.000 0.896 179 G HN 0.711 nan 8.290 nan 0.000 0.436 180 E N 1.409 121.524 120.200 -0.143 0.000 2.216 180 E HA 0.418 4.769 4.350 0.001 0.000 0.279 180 E C -0.709 175.849 176.600 -0.069 0.000 0.997 180 E CA -0.650 55.795 56.400 0.076 0.000 0.817 180 E CB 1.169 31.061 29.700 0.319 0.000 1.096 180 E HN 0.350 nan 8.360 nan 0.000 0.393 181 Q N 3.477 123.166 119.800 -0.185 0.000 2.310 181 Q HA 0.195 4.536 4.340 0.001 0.000 0.270 181 Q C -1.820 173.873 176.000 -0.511 0.000 1.025 181 Q CA -0.830 54.722 55.803 -0.418 0.000 0.772 181 Q CB 1.328 29.648 28.738 -0.697 0.000 1.253 181 Q HN 0.545 nan 8.270 nan 0.000 0.450 182 D N 3.343 123.507 120.400 -0.393 0.000 2.280 182 D HA 0.297 4.937 4.640 0.001 0.000 0.243 182 D C -0.780 175.252 176.300 -0.446 0.000 1.129 182 D CA -0.120 53.665 54.000 -0.358 0.000 0.848 182 D CB 0.440 41.155 40.800 -0.142 0.000 1.107 182 D HN 0.203 nan 8.370 nan 0.000 0.471 183 F N 0.994 120.754 119.950 -0.316 0.000 2.507 183 F HA 0.376 4.904 4.527 0.001 0.000 0.327 183 F C -0.391 175.121 175.800 -0.479 0.000 1.068 183 F CA -1.147 56.715 58.000 -0.229 0.000 0.965 183 F CB 1.528 40.425 39.000 -0.171 0.000 1.192 183 F HN 0.202 nan 8.300 nan 0.000 0.476 184 Y N 1.388 121.871 120.300 0.304 0.000 2.705 184 Y HA 0.478 5.028 4.550 0.001 0.000 0.355 184 Y C -0.673 175.350 175.900 0.204 0.000 1.039 184 Y CA -0.892 57.340 58.100 0.219 0.000 1.233 184 Y CB 0.999 39.558 38.460 0.164 0.000 1.103 184 Y HN 0.137 nan 8.280 nan 0.000 0.624 185 V N 4.169 124.260 119.914 0.295 0.000 2.383 185 V HA 0.331 4.451 4.120 0.001 0.000 0.275 185 V C -2.154 174.179 176.094 0.398 0.000 1.036 185 V CA -2.370 60.095 62.300 0.275 0.000 0.889 185 V CB 1.170 33.035 31.823 0.070 0.000 0.985 185 V HN 0.370 nan 8.190 nan 0.000 0.459 186 P HA 0.222 nan 4.420 nan 0.000 0.267 186 P C -0.369 177.093 177.300 0.270 0.000 1.200 186 P CA 0.078 63.350 63.100 0.287 0.000 0.772 186 P CB 0.586 32.474 31.700 0.315 0.000 0.855 187 R N 1.305 121.882 120.500 0.128 0.000 2.873 187 R HA 0.425 4.765 4.340 0.001 0.000 0.264 187 R C 0.036 176.336 176.300 0.000 0.000 1.026 187 R CA -0.790 55.307 56.100 -0.006 0.000 1.002 187 R CB 0.875 31.096 30.300 -0.131 0.000 1.174 187 R HN 0.488 nan 8.270 nan 0.000 0.488 188 D N -0.290 120.087 120.400 -0.038 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 -0.039 0.000 1.214 188 D CA -0.475 53.507 54.000 -0.030 0.000 1.067 188 D CB 0.499 41.276 40.800 -0.038 0.000 1.117 188 D HN 0.274 nan 8.370 nan 0.000 0.578 189 E N -0.561 119.622 120.200 -0.029 0.000 2.265 189 E HA -0.138 4.213 4.350 0.001 0.000 0.196 189 E C 0.816 177.393 176.600 -0.038 0.000 0.996 189 E CA 0.790 57.172 56.400 -0.029 0.000 0.832 189 E CB -0.577 29.111 29.700 -0.020 0.000 0.756 189 E HN 0.536 nan 8.360 nan 0.000 0.491 190 N N -0.476 118.197 118.700 -0.046 0.000 2.398 190 N HA 0.092 4.833 4.740 0.001 0.000 0.188 190 N C 0.834 176.298 175.510 -0.077 0.000 1.122 190 N CA 0.445 53.464 53.050 -0.052 0.000 0.866 190 N CB 0.711 39.172 38.487 -0.044 0.000 0.970 190 N HN 0.188 nan 8.380 nan 0.000 0.462 191 G N 1.457 110.197 108.800 -0.101 0.000 2.136 191 G HA2 -0.327 3.634 3.960 0.001 0.000 0.242 191 G HA3 -0.327 3.634 3.960 0.001 0.000 0.242 191 G C 0.013 174.759 174.900 -0.256 0.000 0.989 191 G CA -0.018 44.985 45.100 -0.162 0.000 0.682 191 G HN 0.405 nan 8.290 nan 0.000 0.522 192 K N 0.238 120.523 120.400 -0.192 0.000 2.172 192 K HA 0.527 4.847 4.320 0.001 0.000 0.276 192 K C 0.041 176.529 176.600 -0.185 0.000 1.013 192 K CA -0.893 55.284 56.287 -0.183 0.000 0.913 192 K CB 0.518 32.974 32.500 -0.074 0.000 1.055 192 K HN 0.131 nan 8.250 nan 0.000 0.461 193 Y N 3.006 123.321 120.300 0.025 0.000 2.620 193 Y HA -0.015 4.536 4.550 0.001 0.000 0.330 193 Y C 0.610 176.511 175.900 0.001 0.000 1.186 193 Y CA 0.182 58.306 58.100 0.041 0.000 1.467 193 Y CB 0.578 39.076 38.460 0.064 0.000 1.262 193 Y HN 0.360 nan 8.280 nan 0.000 0.550 194 K N 4.154 124.650 120.400 0.159 0.000 2.237 194 K HA 0.300 4.621 4.320 0.001 0.000 0.270 194 K C -0.509 176.030 176.600 -0.102 0.000 1.015 194 K CA -0.645 55.609 56.287 -0.055 0.000 0.949 194 K CB 0.779 33.189 32.500 -0.149 0.000 0.976 194 K HN 0.524 nan 8.250 nan 0.000 0.472 195 K N 1.861 122.094 120.400 -0.278 0.000 2.267 195 K HA 0.413 4.733 4.320 0.001 0.000 0.246 195 K C -1.132 175.236 176.600 -0.387 0.000 0.954 195 K CA -0.766 55.426 56.287 -0.158 0.000 0.824 195 K CB 1.325 33.794 32.500 -0.052 0.000 1.167 195 K HN 0.395 nan 8.250 nan 0.000 0.431 196 Y N -0.161 120.247 120.300 0.179 0.000 2.581 196 Y HA 0.208 4.759 4.550 0.001 0.000 0.345 196 Y C 0.634 176.685 175.900 0.251 0.000 1.036 196 Y CA -0.862 57.340 58.100 0.170 0.000 1.042 196 Y CB 1.819 40.339 38.460 0.099 0.000 1.289 196 Y HN 0.512 nan 8.280 nan 0.000 0.471 197 E N 0.623 120.997 120.200 0.291 0.000 2.538 197 E HA 0.468 4.818 4.350 0.001 0.000 0.207 197 E C -0.615 176.096 176.600 0.185 0.000 1.002 197 E CA -0.033 56.505 56.400 0.231 0.000 0.952 197 E CB 1.077 30.855 29.700 0.131 0.000 1.031 197 E HN 0.555 nan 8.360 nan 0.000 0.476 198 A N 0.917 123.766 122.820 0.050 0.000 2.594 198 A HA 0.540 4.860 4.320 0.001 0.000 0.295 198 A C -2.381 174.949 177.584 -0.423 0.000 1.071 198 A CA -1.195 50.797 52.037 -0.075 0.000 0.685 198 A CB 1.459 20.459 19.000 0.000 0.000 1.285 198 A HN -0.231 nan 8.150 nan 0.000 0.405 199 P HA -0.048 nan 4.420 nan 0.000 0.217 199 P C 1.653 179.002 177.300 0.081 0.000 1.150 199 P CA 2.025 64.991 63.100 -0.225 0.000 0.832 199 P CB 0.197 31.905 31.700 0.014 0.000 0.787 200 G N 0.059 108.908 108.800 0.082 0.000 2.432 200 G HA2 -0.232 3.729 3.960 0.001 0.000 0.219 200 G HA3 -0.232 3.729 3.960 0.001 0.000 0.219 200 G C 1.068 175.933 174.900 -0.059 0.000 1.135 200 G CA 0.751 45.873 45.100 0.036 0.000 0.767 200 G HN 0.178 nan 8.290 nan 0.000 0.550 201 D N 0.918 121.271 120.400 -0.078 0.000 2.218 201 D HA 0.006 4.647 4.640 0.001 0.000 0.204 201 D C 2.532 178.692 176.300 -0.233 0.000 0.976 201 D CA 1.087 55.058 54.000 -0.049 0.000 0.853 201 D CB -0.176 40.677 40.800 0.089 0.000 0.939 201 D HN 0.371 nan 8.370 nan 0.000 0.481 202 A N -0.623 121.891 122.820 -0.510 0.000 2.195 202 A HA -0.006 4.315 4.320 0.001 0.000 0.210 202 A C 1.823 179.171 177.584 -0.393 0.000 1.165 202 A CA -0.060 51.425 52.037 -0.919 0.000 0.806 202 A CB -0.544 17.866 19.000 -0.983 0.000 0.847 202 A HN 0.251 nan 8.150 nan 0.000 0.482 203 Y N 1.040 121.071 120.300 -0.449 0.000 2.030 203 Y HA -0.333 4.218 4.550 0.001 0.000 0.274 203 Y C 2.358 177.969 175.900 -0.481 0.000 1.153 203 Y CA 2.617 60.271 58.100 -0.743 0.000 1.115 203 Y CB -0.235 37.629 38.460 -0.993 0.000 0.969 203 Y HN 0.482 nan 8.280 nan 0.000 0.488 204 E N -0.173 119.827 120.200 -0.334 0.000 2.058 204 E HA -0.278 4.073 4.350 0.001 0.000 0.194 204 E C 1.772 178.220 176.600 -0.252 0.000 0.997 204 E CA 1.843 58.065 56.400 -0.297 0.000 0.801 204 E CB -0.257 29.389 29.700 -0.089 0.000 0.746 204 E HN 0.548 nan 8.360 nan 0.000 0.450 205 D N -0.327 119.983 120.400 -0.150 0.000 2.117 205 D HA -0.126 4.514 4.640 0.001 0.000 0.197 205 D C 1.964 178.227 176.300 -0.062 0.000 0.987 205 D CA 1.720 55.693 54.000 -0.045 0.000 0.829 205 D CB -0.516 40.340 40.800 0.093 0.000 0.961 205 D HN 0.224 nan 8.370 nan 0.000 0.460 206 T N 0.339 114.812 114.554 -0.134 0.000 2.777 206 T HA -0.072 4.278 4.350 0.001 0.000 0.266 206 T C 2.258 176.884 174.700 -0.122 0.000 1.040 206 T CA 0.559 62.634 62.100 -0.042 0.000 1.141 206 T CB -0.308 68.594 68.868 0.056 0.000 0.868 206 T HN -0.032 nan 8.240 nan 0.000 0.444 207 V N 1.734 121.435 119.914 -0.355 0.000 2.332 207 V HA -0.208 3.913 4.120 0.001 0.000 0.248 207 V C 2.531 178.509 176.094 -0.194 0.000 1.055 207 V CA 1.705 63.791 62.300 -0.358 0.000 1.038 207 V CB -0.543 30.925 31.823 -0.592 0.000 0.651 207 V HN 0.461 nan 8.190 nan 0.000 0.450 208 K N -0.125 120.188 120.400 -0.145 0.000 2.063 208 K HA -0.177 4.143 4.320 0.001 0.000 0.208 208 K C 1.994 178.584 176.600 -0.017 0.000 1.048 208 K CA 1.835 58.082 56.287 -0.067 0.000 0.928 208 K CB -0.142 32.334 32.500 -0.040 0.000 0.713 208 K HN 0.376 nan 8.250 nan 0.000 0.442 209 V N 1.306 121.236 119.914 0.026 0.000 2.379 209 V HA -0.244 3.876 4.120 0.001 0.000 0.245 209 V C 2.359 178.508 176.094 0.092 0.000 1.044 209 V CA 1.790 64.161 62.300 0.119 0.000 1.036 209 V CB -0.406 31.555 31.823 0.230 0.000 0.664 209 V HN 0.361 nan 8.190 nan 0.000 0.453 210 M N -0.337 119.210 119.600 -0.088 0.000 2.106 210 M HA -0.228 4.252 4.480 0.001 0.000 0.259 210 M C 2.358 178.513 176.300 -0.243 0.000 1.068 210 M CA 1.968 56.998 55.300 -0.451 0.000 1.100 210 M CB -0.520 31.821 32.600 -0.433 0.000 1.351 210 M HN 0.175 nan 8.290 nan 0.000 0.404 211 R N -0.289 120.136 120.500 -0.125 0.000 2.237 211 R HA -0.084 4.257 4.340 0.001 0.000 0.219 211 R C 2.181 178.469 176.300 -0.021 0.000 1.080 211 R CA 1.625 57.682 56.100 -0.071 0.000 0.995 211 R CB -0.672 29.592 30.300 -0.061 0.000 0.875 211 R HN 0.550 nan 8.270 nan 0.000 0.462 212 T N -1.407 113.156 114.554 0.015 0.000 3.072 212 T HA 0.011 4.361 4.350 0.001 0.000 0.266 212 T C 1.132 175.879 174.700 0.078 0.000 1.127 212 T CA 0.386 62.519 62.100 0.054 0.000 1.107 212 T CB -0.201 68.718 68.868 0.085 0.000 0.910 212 T HN 0.308 nan 8.240 nan 0.000 0.513 213 L N 0.202 121.474 121.223 0.082 0.000 4.179 213 L HA -0.141 4.199 4.340 0.001 0.000 0.418 213 L C -0.456 176.546 176.870 0.220 0.000 1.168 213 L CA 0.634 55.550 54.840 0.128 0.000 0.972 213 L CB -2.878 39.224 42.059 0.071 0.000 2.005 213 L HN 0.385 nan 8.230 nan 0.000 0.935 214 T N 0.374 115.095 114.554 0.279 0.000 2.912 214 T HA 0.455 4.806 4.350 0.001 0.000 0.326 214 T C -2.265 172.540 174.700 0.175 0.000 1.080 214 T CA -1.117 61.096 62.100 0.187 0.000 1.000 214 T CB 1.804 70.738 68.868 0.111 0.000 1.008 214 T HN -0.082 nan 8.240 nan 0.000 0.473 215 P HA 0.150 nan 4.420 nan 0.000 0.271 215 P C 1.188 178.380 177.300 -0.180 0.000 1.216 215 P CA -0.272 62.544 63.100 -0.473 0.000 0.776 215 P CB 0.679 32.054 31.700 -0.540 0.000 0.881 216 T N -0.937 113.556 114.554 -0.102 0.000 2.985 216 T HA -0.029 4.322 4.350 0.001 0.000 0.266 216 T C 0.244 174.802 174.700 -0.237 0.000 1.076 216 T CA 1.018 63.115 62.100 -0.005 0.000 1.135 216 T CB -0.583 68.444 68.868 0.265 0.000 0.890 216 T HN 0.494 nan 8.240 nan 0.000 0.480 217 H N -0.838 118.157 119.070 -0.126 0.000 2.894 217 H HA 0.706 5.262 4.556 0.001 0.000 0.367 217 H C -1.484 173.738 175.328 -0.176 0.000 1.144 217 H CA -0.881 55.101 56.048 -0.110 0.000 1.180 217 H CB 2.268 32.013 29.762 -0.029 0.000 1.758 217 H HN 0.022 nan 8.280 nan 0.000 0.541 218 V N 3.305 123.158 119.914 -0.101 0.000 2.447 218 V HA 0.521 4.641 4.120 0.001 0.000 0.292 218 V C -0.599 175.321 176.094 -0.289 0.000 1.021 218 V CA -0.762 61.413 62.300 -0.209 0.000 0.850 218 V CB 1.367 33.062 31.823 -0.212 0.000 1.005 218 V HN 0.682 nan 8.190 nan 0.000 0.426 219 V N 1.313 121.050 119.914 -0.294 0.000 3.040 219 V HA 0.774 4.894 4.120 0.001 0.000 0.312 219 V C -1.164 174.782 176.094 -0.247 0.000 1.115 219 V CA -0.850 61.258 62.300 -0.320 0.000 0.998 219 V CB 2.382 34.141 31.823 -0.107 0.000 1.042 219 V HN 0.420 nan 8.190 nan 0.000 0.433 220 F N 1.628 121.486 119.950 -0.153 0.000 2.399 220 F HA 0.566 5.093 4.527 0.001 0.000 0.334 220 F C 1.316 177.007 175.800 -0.182 0.000 1.097 220 F CA -0.672 57.211 58.000 -0.195 0.000 1.076 220 F CB 0.508 39.396 39.000 -0.188 0.000 1.162 220 F HN 0.937 nan 8.300 nan 0.000 0.495 221 N N 1.449 120.138 118.700 -0.018 0.000 2.735 221 N HA -0.237 4.503 4.740 0.001 0.000 0.248 221 N C 1.040 176.540 175.510 -0.016 0.000 1.083 221 N CA 0.698 53.706 53.050 -0.070 0.000 0.703 221 N CB -0.718 37.714 38.487 -0.093 0.000 1.005 221 N HN 1.177 nan 8.380 nan 0.000 0.550 222 G N -2.001 106.807 108.800 0.014 0.000 2.205 222 G HA2 -0.072 3.888 3.960 0.001 0.000 0.261 222 G HA3 -0.072 3.888 3.960 0.001 0.000 0.261 222 G C -0.002 174.977 174.900 0.131 0.000 0.980 222 G CA 0.813 45.982 45.100 0.115 0.000 0.632 222 G HN 1.390 nan 8.290 nan 0.000 0.533 223 A N -1.205 121.640 122.820 0.041 0.000 2.589 223 A HA 0.756 5.077 4.320 0.001 0.000 0.296 223 A C -0.122 177.437 177.584 -0.042 0.000 1.062 223 A CA 0.094 52.130 52.037 -0.001 0.000 0.686 223 A CB 1.234 20.215 19.000 -0.032 0.000 1.282 223 A HN 1.442 nan 8.150 nan 0.000 0.404 224 V N 1.638 121.527 119.914 -0.043 0.000 2.644 224 V HA 0.348 4.469 4.120 0.001 0.000 0.305 224 V C 1.726 177.773 176.094 -0.080 0.000 1.053 224 V CA 2.129 64.385 62.300 -0.073 0.000 1.186 224 V CB 0.348 32.151 31.823 -0.033 0.000 0.895 224 V HN 2.449 nan 8.190 nan 0.000 0.490 225 G N 3.783 112.514 108.800 -0.116 0.000 2.175 225 G HA2 -0.270 3.690 3.960 0.001 0.000 0.265 225 G HA3 -0.270 3.690 3.960 0.001 0.000 0.265 225 G C 1.024 175.862 174.900 -0.103 0.000 0.979 225 G CA 0.664 45.694 45.100 -0.118 0.000 0.663 225 G HN 1.414 nan 8.290 nan 0.000 0.533 226 A N -0.286 122.485 122.820 -0.082 0.000 1.892 226 A HA 0.177 4.497 4.320 0.001 0.000 0.218 226 A C 1.854 179.383 177.584 -0.092 0.000 1.188 226 A CA 1.626 53.622 52.037 -0.067 0.000 0.631 226 A CB -0.215 18.756 19.000 -0.047 0.000 0.822 226 A HN 0.957 nan 8.150 nan 0.000 0.447 227 L N 1.312 122.470 121.223 -0.108 0.000 3.035 227 L HA 0.209 4.550 4.340 0.001 0.000 0.232 227 L C 0.275 177.019 176.870 -0.210 0.000 1.341 227 L CA -0.048 54.690 54.840 -0.170 0.000 1.177 227 L CB -0.748 41.198 42.059 -0.189 0.000 1.555 227 L HN 0.516 nan 8.230 nan 0.000 0.473 228 T N -4.340 110.100 114.554 -0.191 0.000 2.883 228 T HA 0.770 5.121 4.350 0.001 0.000 0.296 228 T C 0.618 175.282 174.700 -0.060 0.000 1.117 228 T CA 0.040 62.019 62.100 -0.201 0.000 1.006 228 T CB 2.644 71.302 68.868 -0.350 0.000 1.191 228 T HN 0.348 nan 8.240 nan 0.000 0.508 229 G N 2.649 111.466 108.800 0.029 0.000 2.596 229 G HA2 -0.394 3.566 3.960 0.001 0.000 0.304 229 G HA3 -0.394 3.566 3.960 0.001 0.000 0.304 229 G C 0.783 175.696 174.900 0.022 0.000 1.189 229 G CA 1.136 46.260 45.100 0.040 0.000 0.986 229 G HN 1.295 nan 8.290 nan 0.000 0.548 230 D N 0.867 121.278 120.400 0.017 0.000 2.265 230 D HA -0.076 4.565 4.640 0.001 0.000 0.208 230 D C 1.663 177.976 176.300 0.022 0.000 0.977 230 D CA 1.786 55.802 54.000 0.025 0.000 0.871 230 D CB -0.187 40.629 40.800 0.027 0.000 0.925 230 D HN 0.633 nan 8.370 nan 0.000 0.485 231 K N -0.058 120.332 120.400 -0.016 0.000 2.478 231 K HA 0.399 4.719 4.320 0.001 0.000 0.205 231 K C 0.205 176.713 176.600 -0.154 0.000 1.033 231 K CA -0.282 55.970 56.287 -0.058 0.000 1.091 231 K CB 1.393 33.853 32.500 -0.066 0.000 0.844 231 K HN 0.092 nan 8.250 nan 0.000 0.507 232 A N 1.506 124.256 122.820 -0.117 0.000 2.531 232 A HA 0.154 4.474 4.320 0.001 0.000 0.236 232 A C 0.322 177.710 177.584 -0.326 0.000 1.062 232 A CA 0.086 52.016 52.037 -0.178 0.000 0.760 232 A CB -0.009 18.976 19.000 -0.025 0.000 0.995 232 A HN 0.247 nan 8.150 nan 0.000 0.501 233 M N 1.717 120.908 119.600 -0.682 0.000 2.241 233 M HA 0.348 4.828 4.480 0.001 0.000 0.335 233 M C 0.753 176.771 176.300 -0.470 0.000 1.122 233 M CA 0.363 55.055 55.300 -1.012 0.000 1.164 233 M CB 0.922 32.193 32.600 -2.215 0.000 1.459 233 M HN 0.859 nan 8.290 nan 0.000 0.461 234 T N -0.574 113.933 114.554 -0.077 0.000 2.907 234 T HA 0.948 5.298 4.350 0.001 0.000 0.292 234 T C -0.816 174.000 174.700 0.193 0.000 1.043 234 T CA -0.845 61.316 62.100 0.100 0.000 1.003 234 T CB 2.069 71.004 68.868 0.112 0.000 1.084 234 T HN 0.887 nan 8.240 nan 0.000 0.483 235 A N 0.599 123.429 122.820 0.017 0.000 2.536 235 A HA 0.998 5.318 4.320 0.001 0.000 0.293 235 A C -1.261 176.262 177.584 -0.102 0.000 1.119 235 A CA -0.690 51.303 52.037 -0.073 0.000 0.654 235 A CB 0.817 19.615 19.000 -0.338 0.000 1.291 235 A HN 1.830 nan 8.150 nan 0.000 0.439 236 A N -0.561 122.225 122.820 -0.058 0.000 2.454 236 A HA 0.701 5.021 4.320 0.001 0.000 0.302 236 A C -0.463 177.141 177.584 0.034 0.000 1.079 236 A CA -0.485 51.549 52.037 -0.005 0.000 0.731 236 A CB 0.958 19.976 19.000 0.030 0.000 1.299 236 A HN 1.676 nan 8.150 nan 0.000 0.413 237 V N 1.392 121.346 119.914 0.068 0.000 2.644 237 V HA 0.350 4.471 4.120 0.001 0.000 0.305 237 V C 1.655 177.787 176.094 0.064 0.000 1.053 237 V CA 2.240 64.597 62.300 0.094 0.000 1.186 237 V CB 0.213 32.083 31.823 0.079 0.000 0.895 237 V HN 2.192 nan 8.190 nan 0.000 0.490 238 G N 3.529 112.361 108.800 0.052 0.000 2.234 238 G HA2 -0.245 3.715 3.960 0.001 0.000 0.235 238 G HA3 -0.245 3.715 3.960 0.001 0.000 0.235 238 G C 0.214 175.133 174.900 0.031 0.000 0.997 238 G CA 0.277 45.393 45.100 0.026 0.000 0.623 238 G HN 0.758 nan 8.290 nan 0.000 0.514 239 E N 1.226 121.466 120.200 0.066 0.000 2.338 239 E HA 0.512 4.862 4.350 0.001 0.000 0.272 239 E C 0.124 176.752 176.600 0.047 0.000 1.029 239 E CA -0.335 56.108 56.400 0.070 0.000 0.872 239 E CB 0.330 30.087 29.700 0.095 0.000 1.015 239 E HN 0.341 nan 8.360 nan 0.000 0.417 240 K N 2.687 123.076 120.400 -0.017 0.000 2.211 240 K HA 0.374 4.694 4.320 0.001 0.000 0.275 240 K C -1.219 175.245 176.600 -0.228 0.000 1.024 240 K CA -0.652 55.515 56.287 -0.200 0.000 0.887 240 K CB 1.732 34.149 32.500 -0.138 0.000 1.084 240 K HN 0.189 nan 8.250 nan 0.000 0.463 241 V N 4.211 123.926 119.914 -0.333 0.000 2.588 241 V HA 0.319 4.439 4.120 0.001 0.000 0.304 241 V C -0.962 174.964 176.094 -0.279 0.000 1.042 241 V CA -1.036 61.184 62.300 -0.134 0.000 0.877 241 V CB 1.731 33.670 31.823 0.193 0.000 0.996 241 V HN 0.562 nan 8.190 nan 0.000 0.425 242 L N 6.092 127.172 121.223 -0.239 0.000 2.282 242 L HA 0.638 4.978 4.340 0.001 0.000 0.288 242 L C -0.564 176.289 176.870 -0.029 0.000 1.033 242 L CA 0.210 54.950 54.840 -0.165 0.000 0.807 242 L CB 1.084 42.884 42.059 -0.432 0.000 1.209 242 L HN 0.555 nan 8.230 nan 0.000 0.423 243 I N 6.089 126.715 120.570 0.093 0.000 2.359 243 I HA 0.299 4.469 4.170 0.001 0.000 0.284 243 I C -0.554 175.690 176.117 0.211 0.000 1.018 243 I CA -0.756 60.632 61.300 0.146 0.000 1.173 243 I CB 1.459 39.522 38.000 0.104 0.000 1.326 243 I HN 0.225 nan 8.210 nan 0.000 0.462 244 V N 5.810 125.838 119.914 0.189 0.000 2.498 244 V HA 0.208 4.329 4.120 0.001 0.000 0.279 244 V C -0.332 175.965 176.094 0.340 0.000 1.048 244 V CA -0.273 62.175 62.300 0.247 0.000 0.967 244 V CB 0.960 32.881 31.823 0.163 0.000 0.988 244 V HN 0.646 nan 8.190 nan 0.000 0.473 245 H N 2.780 122.001 119.070 0.251 0.000 2.667 245 H HA 0.647 5.204 4.556 0.001 0.000 0.353 245 H C -0.286 175.146 175.328 0.173 0.000 1.072 245 H CA -0.219 55.946 56.048 0.195 0.000 1.214 245 H CB 1.581 31.483 29.762 0.235 0.000 1.600 245 H HN 0.793 nan 8.280 nan 0.000 0.527 246 S N 4.523 120.405 115.700 0.303 0.000 2.599 246 S HA 0.481 4.951 4.470 0.001 0.000 0.294 246 S C -1.128 173.574 174.600 0.171 0.000 1.094 246 S CA -0.949 57.391 58.200 0.232 0.000 0.931 246 S CB 2.466 65.787 63.200 0.202 0.000 1.093 246 S HN 0.610 nan 8.310 nan 0.000 0.488 247 Q N 0.456 120.312 119.800 0.094 0.000 2.334 247 Q HA 0.508 4.848 4.340 0.001 0.000 0.249 247 Q C 0.022 176.021 176.000 -0.001 0.000 0.909 247 Q CA -0.340 55.486 55.803 0.038 0.000 0.823 247 Q CB 1.671 30.430 28.738 0.035 0.000 1.353 247 Q HN 0.971 nan 8.270 nan 0.000 0.433 248 A N 3.194 125.994 122.820 -0.034 0.000 2.119 248 A HA -0.024 4.296 4.320 0.001 0.000 0.216 248 A C 1.180 178.719 177.584 -0.074 0.000 1.152 248 A CA 1.530 53.526 52.037 -0.068 0.000 0.708 248 A CB 0.166 19.098 19.000 -0.113 0.000 0.805 248 A HN 0.623 nan 8.150 nan 0.000 0.460 249 N N -1.842 116.835 118.700 -0.039 0.000 2.211 249 N HA 0.150 4.891 4.740 0.001 0.000 0.216 249 N C 0.128 175.648 175.510 0.017 0.000 1.240 249 N CA 0.021 53.061 53.050 -0.017 0.000 0.895 249 N CB 0.546 39.038 38.487 0.007 0.000 1.102 249 N HN 0.341 nan 8.380 nan 0.000 0.498 250 R N 0.081 120.587 120.500 0.010 0.000 2.643 250 R HA 0.251 4.592 4.340 0.001 0.000 0.269 250 R C -1.534 174.750 176.300 -0.027 0.000 1.037 250 R CA -0.634 55.478 56.100 0.020 0.000 0.894 250 R CB 0.917 31.247 30.300 0.050 0.000 1.238 250 R HN 0.004 nan 8.270 nan 0.000 0.459 251 D N 1.100 121.481 120.400 -0.032 0.000 2.400 251 D HA 0.130 4.770 4.640 0.001 0.000 0.238 251 D C -0.170 176.033 176.300 -0.162 0.000 1.157 251 D CA 0.770 54.677 54.000 -0.156 0.000 0.889 251 D CB 1.439 42.236 40.800 -0.005 0.000 1.199 251 D HN 0.420 nan 8.370 nan 0.000 0.436 252 T N -0.449 113.904 114.554 -0.335 0.000 2.841 252 T HA 0.592 4.942 4.350 0.001 0.000 0.296 252 T C -1.468 173.041 174.700 -0.318 0.000 1.166 252 T CA -0.988 60.972 62.100 -0.234 0.000 1.007 252 T CB 1.031 69.804 68.868 -0.159 0.000 1.253 252 T HN 0.524 nan 8.240 nan 0.000 0.511 253 R N 1.868 122.243 120.500 -0.208 0.000 2.718 253 R HA 0.398 4.738 4.340 0.001 0.000 0.266 253 R C -3.215 172.855 176.300 -0.384 0.000 1.776 253 R CA -1.749 54.255 56.100 -0.160 0.000 1.567 253 R CB 0.720 31.073 30.300 0.088 0.000 1.336 253 R HN 0.310 nan 8.270 nan 0.000 0.619 254 P HA 0.050 nan 4.420 nan 0.000 0.269 254 P C -1.095 175.436 177.300 -1.283 0.000 1.209 254 P CA 0.095 62.553 63.100 -1.070 0.000 0.776 254 P CB 0.474 31.457 31.700 -1.196 0.000 0.876 255 H N 1.250 119.723 119.070 -0.995 0.000 3.026 255 H HA 0.486 5.042 4.556 0.001 0.000 0.352 255 H C -1.670 173.493 175.328 -0.275 0.000 1.090 255 H CA -0.915 54.763 56.048 -0.615 0.000 1.268 255 H CB 0.794 30.461 29.762 -0.158 0.000 1.816 255 H HN 0.182 nan 8.280 nan 0.000 0.518 256 L N 6.627 127.700 121.223 -0.250 0.000 2.270 256 L HA 0.337 4.677 4.340 0.001 0.000 0.286 256 L C -0.940 176.004 176.870 0.122 0.000 1.059 256 L CA -0.398 54.510 54.840 0.114 0.000 0.839 256 L CB 0.026 42.099 42.059 0.023 0.000 1.221 256 L HN 0.587 nan 8.230 nan 0.000 0.431 257 I N 6.403 127.235 120.570 0.435 0.000 2.581 257 I HA 0.220 4.391 4.170 0.001 0.000 0.285 257 I C 1.426 177.707 176.117 0.274 0.000 1.129 257 I CA 0.944 62.491 61.300 0.412 0.000 1.397 257 I CB -0.115 38.081 38.000 0.326 0.000 1.399 257 I HN 0.910 nan 8.210 nan 0.000 0.537 258 G N 4.671 113.565 108.800 0.157 0.000 2.213 258 G HA2 -0.155 3.805 3.960 0.001 0.000 0.226 258 G HA3 -0.155 3.805 3.960 0.001 0.000 0.226 258 G C 0.412 175.411 174.900 0.166 0.000 0.992 258 G CA -0.121 45.014 45.100 0.059 0.000 0.632 258 G HN 0.976 nan 8.290 nan 0.000 0.511 259 G N -1.332 107.474 108.800 0.010 0.000 3.243 259 G HA2 0.760 4.720 3.960 0.001 0.000 0.248 259 G HA3 0.760 4.720 3.960 0.001 0.000 0.248 259 G C -0.925 173.404 174.900 -0.951 0.000 1.267 259 G CA -0.132 44.740 45.100 -0.381 0.000 0.906 259 G HN 0.634 nan 8.290 nan 0.000 0.592 260 H N -2.500 116.042 119.070 -0.881 0.000 2.960 260 H HA 0.556 5.113 4.556 0.001 0.000 0.323 260 H C -0.073 174.961 175.328 -0.490 0.000 1.326 260 H CA -0.187 55.599 56.048 -0.436 0.000 1.124 260 H CB 1.800 31.468 29.762 -0.157 0.000 1.853 260 H HN 0.784 nan 8.280 nan 0.000 0.536 261 G N 0.276 109.001 108.800 -0.124 0.000 2.607 261 G HA2 0.129 4.089 3.960 0.001 0.000 0.332 261 G HA3 0.129 4.089 3.960 0.001 0.000 0.332 261 G C -0.202 174.557 174.900 -0.235 0.000 1.046 261 G CA -0.367 44.468 45.100 -0.440 0.000 1.099 261 G HN 0.578 nan 8.290 nan 0.000 0.451 262 D N 1.199 121.573 120.400 -0.043 0.000 2.117 262 D HA -0.063 4.577 4.640 0.001 0.000 0.197 262 D C -0.074 175.828 176.300 -0.663 0.000 0.987 262 D CA 1.565 55.422 54.000 -0.238 0.000 0.829 262 D CB 0.094 40.847 40.800 -0.078 0.000 0.961 262 D HN 0.510 nan 8.370 nan 0.000 0.460 263 Y N -0.921 119.263 120.300 -0.194 0.000 2.373 263 Y HA 0.480 5.031 4.550 0.001 0.000 0.336 263 Y C -0.444 175.101 175.900 -0.591 0.000 0.979 263 Y CA -0.959 56.864 58.100 -0.461 0.000 1.080 263 Y CB 2.272 40.351 38.460 -0.635 0.000 1.190 263 Y HN -0.421 nan 8.280 nan 0.000 0.446 264 V N 2.620 122.213 119.914 -0.534 0.000 2.482 264 V HA 0.197 4.317 4.120 0.001 0.000 0.295 264 V C -0.939 174.915 176.094 -0.400 0.000 1.026 264 V CA -1.167 60.833 62.300 -0.501 0.000 0.856 264 V CB 1.381 32.818 31.823 -0.643 0.000 1.001 264 V HN 0.789 nan 8.190 nan 0.000 0.424 265 W N 4.074 125.378 121.300 0.007 0.000 2.081 265 W HA 0.306 4.966 4.660 0.001 0.000 0.433 265 W C 1.166 177.686 176.519 0.001 0.000 0.876 265 W CA -0.159 57.211 57.345 0.041 0.000 1.631 265 W CB 0.280 29.812 29.460 0.119 0.000 1.757 265 W HN 0.832 nan 8.180 nan 0.000 0.298 266 A N 1.792 124.689 122.820 0.128 0.000 1.933 266 A HA -0.215 4.105 4.320 0.001 0.000 0.218 266 A C 2.132 179.802 177.584 0.142 0.000 1.175 266 A CA 2.320 54.451 52.037 0.157 0.000 0.628 266 A CB -0.664 18.440 19.000 0.174 0.000 0.814 266 A HN 0.464 nan 8.150 nan 0.000 0.444 267 T N -4.265 110.357 114.554 0.113 0.000 3.118 267 T HA 0.349 4.699 4.350 0.001 0.000 0.260 267 T C 1.473 176.151 174.700 -0.038 0.000 1.139 267 T CA 1.148 63.278 62.100 0.051 0.000 1.085 267 T CB -0.215 68.680 68.868 0.045 0.000 0.934 267 T HN 1.728 nan 8.240 nan 0.000 0.518 268 G N 1.315 110.106 108.800 -0.016 0.000 2.184 268 G HA2 -0.221 3.739 3.960 0.001 0.000 0.264 268 G HA3 -0.221 3.739 3.960 0.001 0.000 0.264 268 G C -0.065 174.510 174.900 -0.542 0.000 0.975 268 G CA 0.178 45.151 45.100 -0.213 0.000 0.642 268 G HN 0.619 nan 8.290 nan 0.000 0.536 269 K N 0.011 120.211 120.400 -0.333 0.000 2.265 269 K HA 0.567 4.888 4.320 0.001 0.000 0.267 269 K C 0.679 177.168 176.600 -0.185 0.000 0.994 269 K CA -1.124 54.920 56.287 -0.405 0.000 0.860 269 K CB 0.818 33.198 32.500 -0.200 0.000 1.099 269 K HN 0.144 nan 8.250 nan 0.000 0.448 270 F N 0.629 120.494 119.950 -0.142 0.000 2.502 270 F HA -0.089 4.439 4.527 0.000 0.000 0.298 270 F C 1.430 177.258 175.800 0.047 0.000 1.111 270 F CA 0.266 58.151 58.000 -0.193 0.000 1.445 270 F CB 0.167 38.971 39.000 -0.326 0.000 1.081 270 F HN 0.420 nan 8.300 nan 0.000 0.558 271 N N -0.397 118.424 118.700 0.202 0.000 2.467 271 N HA -0.013 4.727 4.740 0.001 0.000 0.184 271 N C 0.112 175.719 175.510 0.162 0.000 1.106 271 N CA 0.541 53.690 53.050 0.165 0.000 0.892 271 N CB -0.118 38.437 38.487 0.113 0.000 0.969 271 N HN -0.009 nan 8.380 nan 0.000 0.454 272 T N 3.164 117.833 114.554 0.191 0.000 2.733 272 T HA 0.300 4.651 4.350 0.001 0.000 0.294 272 T C -2.476 172.377 174.700 0.255 0.000 0.956 272 T CA -1.298 60.908 62.100 0.176 0.000 0.987 272 T CB 1.773 70.724 68.868 0.138 0.000 0.920 272 T HN -0.040 nan 8.240 nan 0.000 0.470 273 P HA 0.136 nan 4.420 nan 0.000 0.266 273 P C -2.334 174.981 177.300 0.026 0.000 1.195 273 P CA -1.068 62.113 63.100 0.134 0.000 0.768 273 P CB -0.240 31.500 31.700 0.068 0.000 0.838 274 P HA 0.133 nan 4.420 nan 0.000 0.275 274 P C -0.541 176.604 177.300 -0.259 0.000 1.228 274 P CA -0.051 62.752 63.100 -0.496 0.000 0.786 274 P CB 0.714 31.697 31.700 -1.195 0.000 0.927 275 D N 0.135 120.398 120.400 -0.228 0.000 2.357 275 D HA 0.248 4.888 4.640 0.001 0.000 0.242 275 D C 0.219 176.380 176.300 -0.231 0.000 1.153 275 D CA 0.129 54.031 54.000 -0.163 0.000 0.918 275 D CB 0.792 41.531 40.800 -0.102 0.000 1.181 275 D HN 0.195 nan 8.370 nan 0.000 0.435 276 V N -2.526 117.267 119.914 -0.203 0.000 3.001 276 V HA 0.440 4.561 4.120 0.001 0.000 0.314 276 V C -0.471 175.486 176.094 -0.228 0.000 1.099 276 V CA -0.972 61.152 62.300 -0.292 0.000 0.989 276 V CB 2.078 33.713 31.823 -0.313 0.000 1.040 276 V HN 0.512 nan 8.190 nan 0.000 0.434 277 D N 0.217 120.454 120.400 -0.272 0.000 2.772 277 D HA -0.138 4.503 4.640 0.001 0.000 0.233 277 D C 0.162 176.409 176.300 -0.089 0.000 1.143 277 D CA 1.024 54.900 54.000 -0.206 0.000 0.700 277 D CB -0.681 40.000 40.800 -0.200 0.000 1.076 277 D HN 0.799 nan 8.370 nan 0.000 0.430 278 Q N 0.201 119.969 119.800 -0.055 0.000 2.332 278 Q HA 0.102 4.443 4.340 0.001 0.000 0.263 278 Q C 1.783 177.925 176.000 0.237 0.000 0.979 278 Q CA 0.235 56.091 55.803 0.089 0.000 0.885 278 Q CB 0.962 29.753 28.738 0.087 0.000 1.218 278 Q HN 0.599 nan 8.270 nan 0.000 0.405 279 E N 1.057 121.398 120.200 0.236 0.000 2.060 279 E HA 0.006 4.356 4.350 0.001 0.000 0.189 279 E C -0.320 176.369 176.600 0.148 0.000 0.974 279 E CA 0.649 57.165 56.400 0.193 0.000 0.808 279 E CB 0.356 30.177 29.700 0.200 0.000 0.768 279 E HN 0.360 nan 8.360 nan 0.000 0.453 280 T N 0.995 115.692 114.554 0.238 0.000 2.991 280 T HA 0.390 4.741 4.350 0.001 0.000 0.303 280 T C -1.498 173.346 174.700 0.241 0.000 1.015 280 T CA -0.863 61.292 62.100 0.091 0.000 1.007 280 T CB 0.848 69.737 68.868 0.036 0.000 1.034 280 T HN 0.368 nan 8.240 nan 0.000 0.446 281 W N 2.211 123.543 121.300 0.054 0.000 2.703 281 W HA 0.879 5.539 4.660 0.001 0.000 0.359 281 W C -1.260 175.342 176.519 0.138 0.000 1.168 281 W CA -1.445 55.948 57.345 0.078 0.000 1.177 281 W CB 0.682 30.172 29.460 0.049 0.000 1.434 281 W HN 0.516 nan 8.180 nan 0.000 0.618 282 F N 2.067 122.133 119.950 0.193 0.000 2.539 282 F HA 0.630 5.157 4.527 0.001 0.000 0.318 282 F C -1.212 174.641 175.800 0.090 0.000 1.135 282 F CA -1.701 56.336 58.000 0.062 0.000 0.915 282 F CB 1.008 40.038 39.000 0.048 0.000 1.176 282 F HN 0.261 nan 8.300 nan 0.000 0.440 283 I N 8.396 128.590 120.570 -0.626 0.000 2.410 283 I HA 0.355 4.526 4.170 0.001 0.000 0.286 283 I C -2.343 173.367 176.117 -0.678 0.000 1.009 283 I CA -2.112 58.937 61.300 -0.418 0.000 1.111 283 I CB 1.985 39.872 38.000 -0.188 0.000 1.262 283 I HN 0.370 nan 8.210 nan 0.000 0.443 284 P HA 0.102 nan 4.420 nan 0.000 0.274 284 P C 0.200 177.425 177.300 -0.126 0.000 1.231 284 P CA -0.102 62.842 63.100 -0.261 0.000 0.790 284 P CB 0.726 32.436 31.700 0.015 0.000 0.951 285 G N 0.543 109.300 108.800 -0.071 0.000 2.321 285 G HA2 0.287 4.247 3.960 0.001 0.000 0.237 285 G HA3 0.287 4.247 3.960 0.001 0.000 0.237 285 G C 0.994 175.911 174.900 0.029 0.000 1.282 285 G CA 0.353 45.443 45.100 -0.017 0.000 0.886 285 G HN 0.905 nan 8.290 nan 0.000 0.528 286 G N -0.299 108.532 108.800 0.052 0.000 2.131 286 G HA2 0.291 4.251 3.960 0.001 0.000 0.223 286 G HA3 0.291 4.251 3.960 0.001 0.000 0.223 286 G C 0.290 175.324 174.900 0.223 0.000 0.990 286 G CA 0.653 45.852 45.100 0.164 0.000 0.671 286 G HN 2.112 nan 8.290 nan 0.000 0.521 287 A N -1.261 121.623 122.820 0.106 0.000 2.566 287 A HA 1.111 5.431 4.320 0.001 0.000 0.292 287 A C -0.101 177.514 177.584 0.051 0.000 1.112 287 A CA 0.243 52.336 52.037 0.093 0.000 0.707 287 A CB 1.296 20.323 19.000 0.046 0.000 1.302 287 A HN 2.086 nan 8.150 nan 0.000 0.409 288 A N -0.433 122.400 122.820 0.022 0.000 2.356 288 A HA 0.937 5.257 4.320 0.001 0.000 0.323 288 A C 0.162 177.756 177.584 0.017 0.000 1.119 288 A CA -0.067 51.991 52.037 0.036 0.000 0.790 288 A CB 1.504 20.505 19.000 0.001 0.000 1.273 288 A HN 2.189 nan 8.150 nan 0.000 0.452 289 G N -1.128 107.741 108.800 0.114 0.000 2.730 289 G HA2 0.836 4.796 3.960 0.001 0.000 0.289 289 G HA3 0.836 4.796 3.960 0.001 0.000 0.289 289 G C -0.912 174.128 174.900 0.234 0.000 1.341 289 G CA -0.101 45.093 45.100 0.157 0.000 0.932 289 G HN 1.836 nan 8.290 nan 0.000 0.481 290 A N -1.141 121.853 122.820 0.290 0.000 2.488 290 A HA 0.922 5.242 4.320 0.001 0.000 0.298 290 A C -0.528 177.262 177.584 0.344 0.000 1.044 290 A CA 0.039 52.288 52.037 0.354 0.000 0.693 290 A CB 1.560 20.794 19.000 0.389 0.000 1.272 290 A HN 2.186 nan 8.150 nan 0.000 0.402 291 A N 1.142 124.095 122.820 0.223 0.000 2.371 291 A HA 0.797 5.118 4.320 0.001 0.000 0.311 291 A C -1.376 176.324 177.584 0.194 0.000 1.068 291 A CA -0.400 51.623 52.037 -0.023 0.000 0.744 291 A CB 0.889 19.605 19.000 -0.474 0.000 1.239 291 A HN 1.500 nan 8.150 nan 0.000 0.435 292 F N 2.342 122.332 119.950 0.068 0.000 2.444 292 F HA 0.696 5.223 4.527 0.001 0.000 0.342 292 F C -1.202 174.682 175.800 0.139 0.000 1.121 292 F CA -0.555 57.549 58.000 0.173 0.000 0.997 292 F CB 1.351 40.528 39.000 0.295 0.000 1.130 292 F HN 0.602 nan 8.300 nan 0.000 0.454 293 Y N 3.411 123.581 120.300 -0.217 0.000 2.504 293 Y HA 0.461 5.011 4.550 0.001 0.000 0.344 293 Y C -1.050 174.636 175.900 -0.357 0.000 1.023 293 Y CA -1.024 56.926 58.100 -0.250 0.000 1.020 293 Y CB 2.006 40.184 38.460 -0.469 0.000 1.282 293 Y HN 0.527 nan 8.280 nan 0.000 0.454 294 T N 6.868 120.975 114.554 -0.744 0.000 2.743 294 T HA 0.370 4.721 4.350 0.001 0.000 0.292 294 T C -0.597 173.475 174.700 -1.046 0.000 0.972 294 T CA -0.243 61.488 62.100 -0.616 0.000 0.967 294 T CB -0.332 68.379 68.868 -0.261 0.000 0.926 294 T HN 0.365 nan 8.240 nan 0.000 0.459 295 F N 2.372 121.991 119.950 -0.551 0.000 2.572 295 F HA 0.106 4.633 4.527 0.001 0.000 0.370 295 F C 1.813 177.484 175.800 -0.216 0.000 1.103 295 F CA 0.316 58.102 58.000 -0.357 0.000 1.286 295 F CB 0.702 39.603 39.000 -0.164 0.000 1.105 295 F HN 0.601 nan 8.300 nan 0.000 0.583 296 Q N 0.951 120.786 119.800 0.058 0.000 2.211 296 Q HA 0.160 4.500 4.340 0.001 0.000 0.242 296 Q C -0.354 175.669 176.000 0.040 0.000 0.825 296 Q CA 0.040 55.855 55.803 0.020 0.000 0.951 296 Q CB 1.122 29.837 28.738 -0.038 0.000 1.130 296 Q HN 0.568 nan 8.270 nan 0.000 0.496 297 Q N 1.102 121.017 119.800 0.192 0.000 2.372 297 Q HA 0.438 4.779 4.340 0.001 0.000 0.273 297 Q C -2.583 173.623 176.000 0.343 0.000 1.078 297 Q CA -1.904 53.962 55.803 0.105 0.000 0.806 297 Q CB 2.558 31.256 28.738 -0.067 0.000 1.332 297 Q HN -0.012 nan 8.270 nan 0.000 0.435 298 P HA 0.542 nan 4.420 nan 0.000 0.278 298 P C 0.016 177.541 177.300 0.376 0.000 1.266 298 P CA 0.250 63.546 63.100 0.327 0.000 0.807 298 P CB 1.083 32.947 31.700 0.273 0.000 1.094 299 G N -0.559 108.416 108.800 0.292 0.000 2.373 299 G HA2 -0.034 3.926 3.960 0.001 0.000 0.634 299 G HA3 -0.034 3.926 3.960 0.001 0.000 0.634 299 G C -1.201 173.831 174.900 0.220 0.000 1.267 299 G CA -0.773 44.448 45.100 0.201 0.000 1.008 299 G HN 0.486 nan 8.290 nan 0.000 0.497 300 I N 0.723 121.356 120.570 0.105 0.000 2.395 300 I HA 0.476 4.646 4.170 0.001 0.000 0.289 300 I C -0.375 175.800 176.117 0.096 0.000 1.023 300 I CA -0.467 60.911 61.300 0.131 0.000 1.350 300 I CB 0.855 38.852 38.000 -0.004 0.000 1.409 300 I HN 0.395 nan 8.210 nan 0.000 0.507 301 Y N 3.988 124.412 120.300 0.206 0.000 2.468 301 Y HA 0.669 5.219 4.550 0.001 0.000 0.342 301 Y C 0.335 176.422 175.900 0.311 0.000 1.021 301 Y CA -0.984 57.281 58.100 0.274 0.000 1.079 301 Y CB 1.792 40.475 38.460 0.372 0.000 1.226 301 Y HN 0.551 nan 8.280 nan 0.000 0.460 302 A N 2.218 125.310 122.820 0.453 0.000 2.312 302 A HA 0.575 4.895 4.320 0.001 0.000 0.326 302 A C -1.996 175.916 177.584 0.547 0.000 1.172 302 A CA -0.543 51.798 52.037 0.508 0.000 0.821 302 A CB 0.296 19.557 19.000 0.436 0.000 1.166 302 A HN 0.703 nan 8.150 nan 0.000 0.493 303 Y N 2.943 123.487 120.300 0.407 0.000 2.328 303 Y HA 0.519 5.070 4.550 0.001 0.000 0.333 303 Y C -0.384 175.697 175.900 0.302 0.000 0.958 303 Y CA -0.718 57.581 58.100 0.332 0.000 1.167 303 Y CB 1.510 40.200 38.460 0.382 0.000 1.151 303 Y HN 0.833 nan 8.280 nan 0.000 0.470 304 V N 3.194 123.001 119.914 -0.178 0.000 3.040 304 V HA 0.565 4.685 4.120 0.001 0.000 0.312 304 V C -0.845 175.140 176.094 -0.181 0.000 1.115 304 V CA -1.197 61.037 62.300 -0.111 0.000 0.998 304 V CB 1.959 33.643 31.823 -0.232 0.000 1.042 304 V HN 0.824 nan 8.190 nan 0.000 0.433 305 N N 1.666 120.341 118.700 -0.041 0.000 2.442 305 N HA 0.097 4.837 4.740 0.001 0.000 0.265 305 N C 0.342 175.771 175.510 -0.134 0.000 1.138 305 N CA 0.163 53.156 53.050 -0.095 0.000 0.956 305 N CB 0.297 38.747 38.487 -0.061 0.000 1.067 305 N HN 0.959 nan 8.380 nan 0.000 0.474 306 H N 3.131 122.105 119.070 -0.160 0.000 2.592 306 H HA 0.059 4.615 4.556 0.001 0.000 0.291 306 H C -0.313 174.969 175.328 -0.076 0.000 1.052 306 H CA -0.024 55.947 56.048 -0.128 0.000 1.175 306 H CB -0.123 29.544 29.762 -0.158 0.000 1.378 306 H HN 0.529 nan 8.280 nan 0.000 0.576 307 N N 1.489 120.205 118.700 0.027 0.000 2.402 307 N HA -0.023 4.718 4.740 0.001 0.000 0.252 307 N C 1.085 176.559 175.510 -0.059 0.000 1.118 307 N CA -0.128 52.931 53.050 0.014 0.000 0.945 307 N CB 0.431 38.922 38.487 0.007 0.000 1.147 307 N HN 0.352 nan 8.380 nan 0.000 0.495 308 L N 3.882 125.080 121.223 -0.042 0.000 2.362 308 L HA -0.074 4.267 4.340 0.001 0.000 0.219 308 L C 1.914 178.815 176.870 0.051 0.000 1.134 308 L CA 0.656 55.489 54.840 -0.011 0.000 0.807 308 L CB -0.091 41.984 42.059 0.026 0.000 0.927 308 L HN 0.586 nan 8.230 nan 0.000 0.447 309 I N -0.284 120.291 120.570 0.008 0.000 2.202 309 I HA -0.240 3.930 4.170 0.001 0.000 0.242 309 I C 2.385 178.468 176.117 -0.058 0.000 1.091 309 I CA 1.276 62.573 61.300 -0.004 0.000 1.368 309 I CB -0.286 37.709 38.000 -0.009 0.000 1.058 309 I HN 0.249 nan 8.210 nan 0.000 0.410 310 E N 1.121 121.267 120.200 -0.090 0.000 2.077 310 E HA -0.220 4.130 4.350 0.001 0.000 0.193 310 E C 2.345 178.795 176.600 -0.251 0.000 0.989 310 E CA 1.365 57.676 56.400 -0.148 0.000 0.800 310 E CB -0.189 29.435 29.700 -0.127 0.000 0.746 310 E HN 0.531 nan 8.360 nan 0.000 0.452 311 A N 0.410 123.041 122.820 -0.316 0.000 1.873 311 A HA -0.095 4.225 4.320 0.001 0.000 0.215 311 A C 1.666 178.840 177.584 -0.683 0.000 1.186 311 A CA 1.146 52.818 52.037 -0.610 0.000 0.616 311 A CB -0.380 18.124 19.000 -0.827 0.000 0.823 311 A HN 0.213 nan 8.150 nan 0.000 0.442 312 F N -1.429 118.444 119.950 -0.130 0.000 2.706 312 F HA 0.225 4.752 4.527 0.001 0.000 0.308 312 F C 2.137 177.886 175.800 -0.086 0.000 1.095 312 F CA 0.101 58.043 58.000 -0.097 0.000 1.244 312 F CB 0.646 39.596 39.000 -0.083 0.000 1.063 312 F HN 0.108 nan 8.300 nan 0.000 0.582 313 E N -0.041 120.176 120.200 0.028 0.000 2.290 313 E HA 0.224 4.575 4.350 0.001 0.000 0.199 313 E C 1.923 178.474 176.600 -0.081 0.000 0.912 313 E CA 0.598 56.989 56.400 -0.014 0.000 0.924 313 E CB 0.378 30.068 29.700 -0.016 0.000 0.901 313 E HN 0.362 nan 8.360 nan 0.000 0.487 314 L N -0.909 120.237 121.223 -0.128 0.000 2.590 314 L HA 0.318 4.658 4.340 0.001 0.000 0.227 314 L C 1.274 178.034 176.870 -0.184 0.000 1.099 314 L CA 0.624 55.362 54.840 -0.170 0.000 0.872 314 L CB 0.594 42.555 42.059 -0.164 0.000 1.088 314 L HN 0.239 nan 8.230 nan 0.000 0.479 315 G N 0.125 108.785 108.800 -0.233 0.000 2.227 315 G HA2 -0.162 3.799 3.960 0.001 0.000 0.168 315 G HA3 -0.162 3.799 3.960 0.001 0.000 0.168 315 G C 0.413 175.016 174.900 -0.495 0.000 1.006 315 G CA -0.149 44.787 45.100 -0.273 0.000 0.684 315 G HN 0.277 nan 8.290 nan 0.000 0.489 316 A N 0.258 122.704 122.820 -0.622 0.000 3.118 316 A HA 0.855 5.176 4.320 0.001 0.000 0.256 316 A C 0.664 177.653 177.584 -0.992 0.000 1.667 316 A CA 1.097 52.488 52.037 -1.076 0.000 1.338 316 A CB -0.634 17.919 19.000 -0.745 0.000 1.127 316 A HN 2.021 nan 8.150 nan 0.000 0.634 317 A N 0.382 122.747 122.820 -0.757 0.000 2.459 317 A HA 0.811 5.132 4.320 0.001 0.000 0.296 317 A C -0.240 177.349 177.584 0.008 0.000 1.039 317 A CA 0.193 52.066 52.037 -0.273 0.000 0.698 317 A CB 1.038 19.748 19.000 -0.484 0.000 1.261 317 A HN 1.675 nan 8.150 nan 0.000 0.405 318 A N 1.682 124.689 122.820 0.311 0.000 2.387 318 A HA 0.904 5.224 4.320 0.001 0.000 0.303 318 A C -0.667 177.058 177.584 0.235 0.000 1.145 318 A CA -0.569 51.571 52.037 0.173 0.000 0.801 318 A CB 0.931 20.076 19.000 0.241 0.000 1.342 318 A HN 0.969 nan 8.150 nan 0.000 0.440 319 H N -1.080 118.037 119.070 0.078 0.000 2.622 319 H HA 0.575 5.132 4.556 0.001 0.000 0.363 319 H C -1.599 173.708 175.328 -0.035 0.000 1.151 319 H CA -0.467 55.659 56.048 0.130 0.000 1.184 319 H CB 1.889 31.715 29.762 0.107 0.000 1.643 319 H HN 0.524 nan 8.280 nan 0.000 0.531 320 F N 1.252 121.345 119.950 0.238 0.000 2.450 320 F HA 0.369 4.896 4.527 0.001 0.000 0.332 320 F C 0.062 175.936 175.800 0.123 0.000 1.093 320 F CA -0.749 57.298 58.000 0.078 0.000 1.003 320 F CB 1.508 40.504 39.000 -0.007 0.000 1.151 320 F HN 0.220 nan 8.300 nan 0.000 0.474 321 K N 2.864 123.375 120.400 0.184 0.000 2.394 321 K HA 0.622 4.942 4.320 0.001 0.000 0.260 321 K C -1.489 175.165 176.600 0.090 0.000 0.967 321 K CA -0.669 55.708 56.287 0.149 0.000 0.855 321 K CB 2.207 34.764 32.500 0.095 0.000 1.101 321 K HN 0.302 nan 8.250 nan 0.000 0.433 322 V N 2.676 122.655 119.914 0.109 0.000 2.444 322 V HA 0.257 4.378 4.120 0.001 0.000 0.294 322 V C 0.289 176.433 176.094 0.084 0.000 1.022 322 V CA -0.872 61.434 62.300 0.010 0.000 0.850 322 V CB 1.600 33.379 31.823 -0.073 0.000 0.992 322 V HN 0.906 nan 8.190 nan 0.000 0.426 323 T N 1.422 116.008 114.554 0.053 0.000 2.874 323 T HA 0.883 5.233 4.350 0.001 0.000 0.281 323 T C 0.326 175.078 174.700 0.087 0.000 0.994 323 T CA 0.226 62.372 62.100 0.075 0.000 1.015 323 T CB 1.715 70.618 68.868 0.058 0.000 1.028 323 T HN 1.807 nan 8.240 nan 0.000 0.523 324 G N 0.140 108.999 108.800 0.098 0.000 2.343 324 G HA2 0.140 4.100 3.960 0.001 0.000 0.465 324 G HA3 0.140 4.100 3.960 0.001 0.000 0.465 324 G C -1.266 173.711 174.900 0.128 0.000 1.282 324 G CA -0.659 44.500 45.100 0.098 0.000 0.996 324 G HN 1.017 nan 8.290 nan 0.000 0.521 325 E N 0.057 120.326 120.200 0.114 0.000 2.259 325 E HA 0.305 4.655 4.350 0.001 0.000 0.281 325 E C -0.003 176.702 176.600 0.175 0.000 1.027 325 E CA -0.876 55.608 56.400 0.139 0.000 0.838 325 E CB 0.681 30.438 29.700 0.095 0.000 1.066 325 E HN 0.566 nan 8.360 nan 0.000 0.401 326 W N 5.400 126.734 121.300 0.056 0.000 2.223 326 W HA 0.030 4.691 4.660 0.001 0.000 0.334 326 W C -0.436 176.116 176.519 0.055 0.000 1.334 326 W CA -0.107 57.273 57.345 0.059 0.000 1.246 326 W CB 0.692 30.179 29.460 0.046 0.000 1.184 326 W HN 0.515 nan 8.180 nan 0.000 0.563 327 N N 4.762 123.038 118.700 -0.706 0.000 2.527 327 N HA 0.007 4.747 4.740 0.001 0.000 0.236 327 N C 0.439 175.681 175.510 -0.447 0.000 0.999 327 N CA 0.047 52.831 53.050 -0.443 0.000 0.935 327 N CB 0.461 38.739 38.487 -0.349 0.000 1.132 327 N HN 0.395 nan 8.380 nan 0.000 0.511 328 D N 1.498 121.888 120.400 -0.017 0.000 2.312 328 D HA -0.142 4.498 4.640 0.001 0.000 0.211 328 D C 0.817 177.165 176.300 0.080 0.000 0.964 328 D CA 0.643 54.750 54.000 0.178 0.000 0.877 328 D CB 0.462 41.410 40.800 0.248 0.000 0.924 328 D HN 0.618 nan 8.370 nan 0.000 0.515 329 D N 0.998 121.404 120.400 0.011 0.000 2.084 329 D HA -0.107 4.533 4.640 0.001 0.000 0.194 329 D C 2.329 178.624 176.300 -0.007 0.000 0.990 329 D CA 0.711 54.715 54.000 0.006 0.000 0.826 329 D CB -0.185 40.610 40.800 -0.009 0.000 0.971 329 D HN 0.141 nan 8.370 nan 0.000 0.453 330 L N -1.139 120.047 121.223 -0.062 0.000 2.046 330 L HA -0.009 4.331 4.340 0.001 0.000 0.208 330 L C 1.309 178.174 176.870 -0.008 0.000 1.077 330 L CA 0.651 55.455 54.840 -0.060 0.000 0.747 330 L CB -0.136 41.843 42.059 -0.134 0.000 0.896 330 L HN 0.203 nan 8.230 nan 0.000 0.432 331 M N -1.427 118.182 119.600 0.016 0.000 2.333 331 M HA 0.293 4.774 4.480 0.001 0.000 0.286 331 M C -1.444 175.090 176.300 0.390 0.000 1.113 331 M CA -0.110 55.301 55.300 0.185 0.000 0.959 331 M CB 2.309 35.056 32.600 0.245 0.000 1.776 331 M HN -0.253 nan 8.290 nan 0.000 0.492 332 T N 1.472 116.199 114.554 0.289 0.000 2.923 332 T HA 0.403 4.753 4.350 0.001 0.000 0.311 332 T C -1.450 173.333 174.700 0.139 0.000 1.183 332 T CA -0.360 61.899 62.100 0.264 0.000 1.020 332 T CB 1.920 70.911 68.868 0.205 0.000 1.165 332 T HN 0.656 nan 8.240 nan 0.000 0.482 333 S N 3.080 118.823 115.700 0.070 0.000 2.416 333 S HA 0.268 4.739 4.470 0.001 0.000 0.302 333 S C 1.426 176.040 174.600 0.023 0.000 1.120 333 S CA -0.647 57.567 58.200 0.024 0.000 1.067 333 S CB -0.179 63.003 63.200 -0.030 0.000 1.057 333 S HN 0.535 nan 8.310 nan 0.000 0.518 334 V N 5.128 125.061 119.914 0.032 0.000 2.427 334 V HA 0.066 4.187 4.120 0.001 0.000 0.248 334 V C 0.673 176.775 176.094 0.013 0.000 1.051 334 V CA 1.088 63.404 62.300 0.027 0.000 1.048 334 V CB -0.431 31.409 31.823 0.029 0.000 0.666 334 V HN 0.733 nan 8.190 nan 0.000 0.456 335 L N 0.194 121.421 121.223 0.008 0.000 2.446 335 L HA 0.768 5.109 4.340 0.001 0.000 0.268 335 L C -0.052 176.813 176.870 -0.007 0.000 0.975 335 L CA -0.536 54.304 54.840 -0.000 0.000 0.848 335 L CB 0.998 43.058 42.059 0.002 0.000 1.225 335 L HN 0.038 nan 8.230 nan 0.000 0.410 336 A N 5.696 128.506 122.820 -0.016 0.000 2.425 336 A HA 0.582 4.902 4.320 0.001 0.000 0.242 336 A C -2.192 175.380 177.584 -0.021 0.000 1.077 336 A CA -0.909 51.112 52.037 -0.025 0.000 0.781 336 A CB -0.764 18.215 19.000 -0.035 0.000 1.020 336 A HN 0.674 nan 8.150 nan 0.000 0.494 337 P HA 0.050 nan 4.420 nan 0.000 0.255 337 P C -0.384 176.904 177.300 -0.018 0.000 1.161 337 P CA 1.052 64.140 63.100 -0.020 0.000 0.768 337 P CB 0.136 31.821 31.700 -0.025 0.000 0.746 338 S N 1.434 117.125 115.700 -0.014 0.000 2.570 338 S HA 0.716 5.186 4.470 0.001 0.000 0.270 338 S C 0.195 174.789 174.600 -0.010 0.000 1.149 338 S CA -0.730 57.463 58.200 -0.013 0.000 0.837 338 S CB 1.196 64.389 63.200 -0.011 0.000 1.124 338 S HN 0.478 nan 8.310 nan 0.000 0.465 339 G N 0.000 108.794 108.800 -0.010 0.000 5.446 339 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 339 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925