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 1nif_1_A DATA FIRST_RESID 8 DATA SEQUENCE DISTLPRVKV DLVKPPFVHA HDQVAKTGPR VVEFTMTIEE KKLVIDREGT DATA SEQUENCE EIHAMTFNGS VPGPLMVVHE NDYVELRLIN PDTNTLLHNI DFHAATGALG DATA SEQUENCE GGALTQVNPG EETTLRFKAT KPGVFVYHCA PEGMVPWHVT SGMNGAIMVL DATA SEQUENCE PRDGLKDEKG QPLTYDKIYY VGEQDFYVPK DEAGNYKKYE TPGEAYEDAV DATA SEQUENCE KAMRTLTPTH IVFNGAVGAL TGDHALTAAV GERVLVVHSQ ANRDTRPHLI DATA SEQUENCE GGHGDYVWAT GKFRNPPDLD QETWLIPGGT AGAAFYTFRQ PGVYAYVNHN DATA SEQUENCE LIEAFELGAA GHFKVTGEWN DDLMTSVVKP ASM 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.234 176.300 -0.110 0.000 2.045 8 D CA 0.000 53.961 54.000 -0.066 0.000 0.868 8 D CB 0.000 40.770 40.800 -0.050 0.000 0.688 9 I N 2.165 122.631 120.570 -0.173 0.000 2.394 9 I HA -0.116 4.076 4.170 0.036 0.000 0.251 9 I C 2.211 178.222 176.117 -0.176 0.000 1.136 9 I CA 1.607 62.748 61.300 -0.265 0.000 1.425 9 I CB -1.532 36.251 38.000 -0.361 0.000 1.079 9 I HN 0.191 nan 8.210 nan 0.000 0.425 10 S N 0.404 116.030 115.700 -0.123 0.000 2.392 10 S HA -0.211 4.281 4.470 0.036 0.000 0.232 10 S C 1.820 176.376 174.600 -0.073 0.000 1.041 10 S CA 1.986 60.134 58.200 -0.087 0.000 1.026 10 S CB -1.112 62.049 63.200 -0.065 0.000 0.845 10 S HN 0.447 nan 8.310 nan 0.000 0.465 11 T N 1.795 116.307 114.554 -0.071 0.000 3.100 11 T HA 0.357 4.728 4.350 0.036 0.000 0.253 11 T C 0.474 175.142 174.700 -0.054 0.000 1.118 11 T CA 0.022 62.089 62.100 -0.055 0.000 1.058 11 T CB -0.286 68.554 68.868 -0.046 0.000 0.953 11 T HN 0.284 nan 8.240 nan 0.000 0.515 12 L N 2.955 124.135 121.223 -0.072 0.000 2.375 12 L HA 0.343 4.704 4.340 0.036 0.000 0.271 12 L C -1.854 174.984 176.870 -0.052 0.000 1.107 12 L CA -2.170 52.634 54.840 -0.059 0.000 0.806 12 L CB 0.533 42.545 42.059 -0.080 0.000 1.146 12 L HN -0.046 nan 8.230 nan 0.000 0.447 13 P HA 0.278 nan 4.420 nan 0.000 0.274 13 P C -1.287 175.986 177.300 -0.045 0.000 1.237 13 P CA -0.442 62.635 63.100 -0.039 0.000 0.793 13 P CB 0.808 32.490 31.700 -0.030 0.000 0.977 14 R N 0.231 120.700 120.500 -0.052 0.000 2.628 14 R HA 0.698 5.060 4.340 0.036 0.000 0.288 14 R C -1.266 174.990 176.300 -0.074 0.000 0.980 14 R CA -1.095 54.965 56.100 -0.067 0.000 0.891 14 R CB 2.474 32.732 30.300 -0.070 0.000 1.188 14 R HN 0.253 nan 8.270 nan 0.000 0.450 15 V N 2.813 122.667 119.914 -0.099 0.000 2.577 15 V HA 0.366 4.508 4.120 0.036 0.000 0.303 15 V C -1.179 174.809 176.094 -0.177 0.000 1.042 15 V CA -0.824 61.409 62.300 -0.112 0.000 0.872 15 V CB 1.950 33.719 31.823 -0.090 0.000 0.998 15 V HN 0.621 nan 8.190 nan 0.000 0.423 16 K N 5.187 125.492 120.400 -0.158 0.000 2.205 16 K HA 0.677 5.018 4.320 0.036 0.000 0.279 16 K C -1.314 175.146 176.600 -0.233 0.000 1.027 16 K CA -0.133 56.035 56.287 -0.199 0.000 0.932 16 K CB 1.574 34.001 32.500 -0.122 0.000 1.032 16 K HN 0.477 nan 8.250 nan 0.000 0.466 17 V N 4.271 123.970 119.914 -0.358 0.000 2.540 17 V HA 0.298 4.439 4.120 0.036 0.000 0.302 17 V C -0.891 175.093 176.094 -0.184 0.000 1.035 17 V CA -0.935 61.164 62.300 -0.334 0.000 0.873 17 V CB 1.965 33.427 31.823 -0.603 0.000 0.992 17 V HN 0.826 nan 8.190 nan 0.000 0.428 18 D N 4.803 125.149 120.400 -0.090 0.000 2.317 18 D HA 0.423 5.084 4.640 0.036 0.000 0.234 18 D C -0.098 176.228 176.300 0.044 0.000 1.112 18 D CA -0.127 53.874 54.000 0.001 0.000 0.840 18 D CB 2.092 42.899 40.800 0.012 0.000 1.078 18 D HN 0.307 nan 8.370 nan 0.000 0.486 19 L N 1.577 122.866 121.223 0.109 0.000 2.472 19 L HA 0.265 4.626 4.340 0.036 0.000 0.260 19 L C 0.597 177.578 176.870 0.184 0.000 1.209 19 L CA -0.421 54.525 54.840 0.176 0.000 0.817 19 L CB 0.790 42.963 42.059 0.191 0.000 1.106 19 L HN 0.181 nan 8.230 nan 0.000 0.479 20 V N -1.092 118.967 119.914 0.240 0.000 3.001 20 V HA 0.536 4.678 4.120 0.036 0.000 0.314 20 V C -0.437 175.806 176.094 0.248 0.000 1.099 20 V CA -1.117 61.318 62.300 0.226 0.000 0.989 20 V CB 1.773 33.750 31.823 0.257 0.000 1.040 20 V HN 0.716 nan 8.190 nan 0.000 0.434 21 K N 2.868 123.413 120.400 0.241 0.000 2.298 21 K HA 0.472 4.814 4.320 0.036 0.000 0.280 21 K C -2.788 173.985 176.600 0.289 0.000 1.032 21 K CA -1.612 54.818 56.287 0.238 0.000 0.958 21 K CB 1.043 33.659 32.500 0.193 0.000 0.978 21 K HN 0.560 nan 8.250 nan 0.000 0.472 22 P HA 0.023 nan 4.420 nan 0.000 0.268 22 P C -2.141 175.159 177.300 -0.000 0.000 1.208 22 P CA -0.956 62.203 63.100 0.099 0.000 0.777 22 P CB 0.162 31.846 31.700 -0.026 0.000 0.875 23 P HA 0.048 nan 4.420 nan 0.000 0.249 23 P C -0.267 176.952 177.300 -0.135 0.000 1.229 23 P CA 0.396 63.345 63.100 -0.252 0.000 0.788 23 P CB 0.061 31.498 31.700 -0.437 0.000 1.072 24 F N 0.007 120.075 119.950 0.197 0.000 2.403 24 F HA 0.269 4.819 4.527 0.038 0.000 0.320 24 F C 1.108 177.011 175.800 0.173 0.000 1.176 24 F CA -0.550 57.563 58.000 0.187 0.000 1.206 24 F CB 0.348 39.442 39.000 0.157 0.000 1.235 24 F HN -0.366 nan 8.300 nan 0.000 0.565 25 V N 0.624 120.740 119.914 0.336 0.000 2.656 25 V HA 0.214 4.355 4.120 0.036 0.000 0.307 25 V C -0.056 176.186 176.094 0.246 0.000 1.051 25 V CA -1.118 61.314 62.300 0.219 0.000 0.893 25 V CB 1.493 33.379 31.823 0.106 0.000 0.999 25 V HN 0.836 nan 8.190 nan 0.000 0.426 26 H N 2.937 122.150 119.070 0.239 0.000 2.913 26 H HA 0.457 5.035 4.556 0.036 0.000 0.365 26 H C 0.230 175.730 175.328 0.287 0.000 1.155 26 H CA 0.030 56.214 56.048 0.227 0.000 1.417 26 H CB 0.927 30.822 29.762 0.222 0.000 1.386 26 H HN 0.794 nan 8.280 nan 0.000 0.614 27 A N 2.534 125.588 122.820 0.390 0.000 2.498 27 A HA 0.297 4.639 4.320 0.036 0.000 0.239 27 A C -0.285 177.522 177.584 0.371 0.000 1.068 27 A CA 0.622 52.805 52.037 0.243 0.000 0.766 27 A CB -0.600 18.480 19.000 0.134 0.000 1.003 27 A HN 1.048 nan 8.150 nan 0.000 0.497 28 H N -1.300 117.847 119.070 0.127 0.000 2.932 28 H HA 0.648 5.225 4.556 0.036 0.000 0.307 28 H C -1.864 173.525 175.328 0.101 0.000 1.391 28 H CA -1.052 55.076 56.048 0.134 0.000 1.130 28 H CB 0.801 30.604 29.762 0.067 0.000 1.836 28 H HN 0.387 nan 8.280 nan 0.000 0.522 29 D N 0.576 121.102 120.400 0.211 0.000 2.256 29 D HA 0.146 4.808 4.640 0.036 0.000 0.246 29 D C 0.382 176.847 176.300 0.276 0.000 1.042 29 D CA -0.454 53.619 54.000 0.121 0.000 0.841 29 D CB 2.470 43.326 40.800 0.093 0.000 1.223 29 D HN 0.667 nan 8.370 nan 0.000 0.470 30 Q N 0.237 120.089 119.800 0.087 0.000 2.020 30 Q HA 0.026 4.387 4.340 0.036 0.000 0.198 30 Q C 0.417 176.523 176.000 0.176 0.000 0.974 30 Q CA 0.766 56.621 55.803 0.087 0.000 0.829 30 Q CB 0.307 28.927 28.738 -0.197 0.000 0.894 30 Q HN 0.254 nan 8.270 nan 0.000 0.433 31 V N 1.543 121.481 119.914 0.040 0.000 2.465 31 V HA 0.301 4.442 4.120 0.036 0.000 0.279 31 V C -0.188 175.844 176.094 -0.103 0.000 1.045 31 V CA -0.633 61.662 62.300 -0.008 0.000 0.938 31 V CB 1.031 32.824 31.823 -0.050 0.000 0.986 31 V HN 0.262 nan 8.190 nan 0.000 0.467 32 A N 4.665 127.309 122.820 -0.294 0.000 2.488 32 A HA 0.316 4.657 4.320 0.036 0.000 0.249 32 A C 0.873 178.331 177.584 -0.210 0.000 1.083 32 A CA -0.065 51.691 52.037 -0.468 0.000 0.768 32 A CB 0.066 18.696 19.000 -0.615 0.000 1.017 32 A HN 0.946 nan 8.150 nan 0.000 0.496 33 K N 0.481 120.786 120.400 -0.159 0.000 2.353 33 K HA 0.097 4.438 4.320 0.036 0.000 0.195 33 K C 0.633 177.184 176.600 -0.081 0.000 1.031 33 K CA 0.953 57.183 56.287 -0.094 0.000 1.079 33 K CB 0.534 32.994 32.500 -0.066 0.000 0.857 33 K HN 0.884 nan 8.250 nan 0.000 0.535 34 T N -3.132 111.363 114.554 -0.097 0.000 2.910 34 T HA 0.638 5.009 4.350 0.036 0.000 0.287 34 T C 0.660 175.318 174.700 -0.070 0.000 1.050 34 T CA -0.899 61.161 62.100 -0.067 0.000 1.011 34 T CB 1.734 70.572 68.868 -0.049 0.000 1.195 34 T HN 0.039 nan 8.240 nan 0.000 0.540 35 G N 0.186 108.960 108.800 -0.043 0.000 2.535 35 G HA2 0.581 4.563 3.960 0.036 0.000 0.282 35 G HA3 0.581 4.563 3.960 0.036 0.000 0.282 35 G C -2.619 172.272 174.900 -0.015 0.000 1.350 35 G CA -1.573 43.510 45.100 -0.029 0.000 1.039 35 G HN 0.672 nan 8.290 nan 0.000 0.509 36 P HA 0.228 nan 4.420 nan 0.000 0.266 36 P C -0.301 177.030 177.300 0.052 0.000 1.195 36 P CA 0.374 63.498 63.100 0.040 0.000 0.768 36 P CB 0.606 32.347 31.700 0.069 0.000 0.838 37 R N 0.818 121.356 120.500 0.064 0.000 2.869 37 R HA 0.637 4.998 4.340 0.036 0.000 0.263 37 R C -1.305 175.041 176.300 0.076 0.000 1.066 37 R CA -1.200 54.927 56.100 0.045 0.000 0.960 37 R CB 1.169 31.474 30.300 0.007 0.000 1.221 37 R HN 0.085 nan 8.270 nan 0.000 0.474 38 V N 2.245 122.171 119.914 0.019 0.000 2.333 38 V HA 0.222 4.364 4.120 0.036 0.000 0.274 38 V C -0.281 175.770 176.094 -0.070 0.000 1.028 38 V CA -0.630 61.670 62.300 0.001 0.000 0.851 38 V CB 1.389 33.179 31.823 -0.055 0.000 1.000 38 V HN 0.395 nan 8.190 nan 0.000 0.456 39 V N 5.406 125.262 119.914 -0.097 0.000 2.385 39 V HA 0.333 4.474 4.120 0.036 0.000 0.269 39 V C 0.237 176.131 176.094 -0.334 0.000 1.043 39 V CA -0.608 61.552 62.300 -0.234 0.000 0.906 39 V CB 0.993 32.697 31.823 -0.198 0.000 0.995 39 V HN 0.892 nan 8.190 nan 0.000 0.467 40 E N 4.857 124.808 120.200 -0.416 0.000 2.156 40 E HA 0.627 4.999 4.350 0.036 0.000 0.279 40 E C -1.363 174.966 176.600 -0.452 0.000 0.965 40 E CA -0.251 55.966 56.400 -0.306 0.000 0.789 40 E CB 1.528 31.126 29.700 -0.169 0.000 1.098 40 E HN 0.545 nan 8.360 nan 0.000 0.397 41 F N 0.461 120.373 119.950 -0.063 0.000 2.577 41 F HA 0.428 4.977 4.527 0.037 0.000 0.318 41 F C 0.159 175.944 175.800 -0.025 0.000 1.065 41 F CA -0.821 57.147 58.000 -0.053 0.000 0.929 41 F CB 2.420 41.389 39.000 -0.052 0.000 1.237 41 F HN 0.138 nan 8.300 nan 0.000 0.468 42 T N 3.671 118.344 114.554 0.199 0.000 2.840 42 T HA 0.583 4.955 4.350 0.036 0.000 0.287 42 T C -0.543 174.225 174.700 0.113 0.000 0.991 42 T CA -0.604 61.568 62.100 0.120 0.000 0.964 42 T CB 0.935 69.850 68.868 0.077 0.000 0.954 42 T HN 0.368 nan 8.240 nan 0.000 0.438 43 M N 2.454 122.112 119.600 0.098 0.000 2.465 43 M HA 0.441 4.942 4.480 0.036 0.000 0.316 43 M C -0.533 175.835 176.300 0.113 0.000 1.121 43 M CA -0.724 54.638 55.300 0.105 0.000 0.934 43 M CB 2.421 35.075 32.600 0.090 0.000 1.692 43 M HN 0.433 nan 8.290 nan 0.000 0.444 44 T N 3.475 118.093 114.554 0.106 0.000 2.792 44 T HA 0.575 4.946 4.350 0.036 0.000 0.280 44 T C -0.048 174.683 174.700 0.051 0.000 0.990 44 T CA -0.501 61.643 62.100 0.073 0.000 0.960 44 T CB 0.935 69.835 68.868 0.053 0.000 0.939 44 T HN 0.438 nan 8.240 nan 0.000 0.439 45 I N 2.844 123.415 120.570 0.001 0.000 2.529 45 I HA 0.254 4.446 4.170 0.036 0.000 0.284 45 I C 0.771 176.815 176.117 -0.122 0.000 1.082 45 I CA 0.091 61.312 61.300 -0.131 0.000 1.406 45 I CB 0.590 38.443 38.000 -0.245 0.000 1.405 45 I HN 0.509 nan 8.210 nan 0.000 0.548 46 E N 5.945 126.048 120.200 -0.163 0.000 2.302 46 E HA 0.243 4.615 4.350 0.036 0.000 0.263 46 E C -1.269 175.250 176.600 -0.136 0.000 0.897 46 E CA -0.585 55.751 56.400 -0.107 0.000 0.809 46 E CB 1.276 30.945 29.700 -0.051 0.000 1.270 46 E HN 0.532 nan 8.360 nan 0.000 0.410 47 E N 3.878 124.013 120.200 -0.108 0.000 2.223 47 E HA 0.171 4.543 4.350 0.036 0.000 0.282 47 E C -0.469 176.112 176.600 -0.031 0.000 1.046 47 E CA 0.052 56.404 56.400 -0.081 0.000 0.857 47 E CB 0.902 30.583 29.700 -0.031 0.000 1.055 47 E HN 0.331 nan 8.360 nan 0.000 0.409 48 K N 1.918 122.295 120.400 -0.038 0.000 2.551 48 K HA 0.398 4.739 4.320 0.036 0.000 0.269 48 K C -0.924 175.614 176.600 -0.103 0.000 0.949 48 K CA -1.056 55.206 56.287 -0.041 0.000 0.849 48 K CB 1.591 34.063 32.500 -0.047 0.000 1.411 48 K HN 0.045 nan 8.250 nan 0.000 0.432 49 K N 1.405 121.715 120.400 -0.150 0.000 2.326 49 K HA 0.305 4.646 4.320 0.036 0.000 0.275 49 K C -0.957 175.525 176.600 -0.197 0.000 1.018 49 K CA -0.458 55.662 56.287 -0.278 0.000 0.962 49 K CB 0.573 32.913 32.500 -0.266 0.000 0.953 49 K HN 0.454 nan 8.250 nan 0.000 0.475 50 L N 2.630 123.716 121.223 -0.228 0.000 2.455 50 L HA 0.275 4.636 4.340 0.036 0.000 0.264 50 L C -1.239 175.499 176.870 -0.220 0.000 0.968 50 L CA -0.725 54.004 54.840 -0.186 0.000 0.827 50 L CB 2.213 44.167 42.059 -0.175 0.000 1.317 50 L HN 0.268 nan 8.230 nan 0.000 0.407 51 V N 5.360 125.170 119.914 -0.173 0.000 2.432 51 V HA 0.252 4.393 4.120 0.036 0.000 0.275 51 V C 1.052 177.028 176.094 -0.198 0.000 1.043 51 V CA -0.046 62.147 62.300 -0.179 0.000 0.925 51 V CB 1.377 33.129 31.823 -0.119 0.000 0.985 51 V HN 0.771 nan 8.190 nan 0.000 0.466 52 I N 0.443 120.847 120.570 -0.277 0.000 3.854 52 I HA 0.379 4.571 4.170 0.036 0.000 0.312 52 I C 0.284 176.298 176.117 -0.173 0.000 1.273 52 I CA 0.004 61.132 61.300 -0.285 0.000 1.298 52 I CB 0.462 38.129 38.000 -0.555 0.000 1.071 52 I HN 0.661 nan 8.210 nan 0.000 0.428 53 D N -0.046 120.277 120.400 -0.127 0.000 2.732 53 D HA 0.301 4.962 4.640 0.036 0.000 0.292 53 D C 0.572 176.862 176.300 -0.017 0.000 1.135 53 D CA -0.821 53.162 54.000 -0.028 0.000 1.071 53 D CB 0.987 41.826 40.800 0.065 0.000 1.457 53 D HN -0.267 nan 8.370 nan 0.000 0.547 54 R N -0.624 119.881 120.500 0.008 0.000 2.148 54 R HA 0.045 4.406 4.340 0.036 0.000 0.227 54 R C 1.037 177.345 176.300 0.013 0.000 1.103 54 R CA 1.224 57.329 56.100 0.008 0.000 0.983 54 R CB -0.227 30.081 30.300 0.014 0.000 0.874 54 R HN 0.477 nan 8.270 nan 0.000 0.451 55 E N -0.956 119.262 120.200 0.029 0.000 2.502 55 E HA 0.159 4.530 4.350 0.036 0.000 0.194 55 E C 0.784 177.399 176.600 0.025 0.000 1.062 55 E CA 0.659 57.082 56.400 0.038 0.000 0.867 55 E CB 0.445 30.189 29.700 0.073 0.000 0.888 55 E HN 0.406 nan 8.360 nan 0.000 0.510 56 G N 0.583 109.383 108.800 -0.000 0.000 2.132 56 G HA2 -0.287 3.694 3.960 0.036 0.000 0.234 56 G HA3 -0.287 3.694 3.960 0.036 0.000 0.234 56 G C 0.346 175.220 174.900 -0.042 0.000 0.989 56 G CA 0.233 45.319 45.100 -0.024 0.000 0.676 56 G HN 0.262 nan 8.290 nan 0.000 0.522 57 T N 0.799 115.324 114.554 -0.049 0.000 2.871 57 T HA 0.375 4.747 4.350 0.036 0.000 0.296 57 T C 0.247 174.832 174.700 -0.193 0.000 0.998 57 T CA 0.878 62.917 62.100 -0.101 0.000 1.162 57 T CB 1.385 70.128 68.868 -0.208 0.000 0.947 57 T HN 0.462 nan 8.240 nan 0.000 0.536 58 E N 2.432 122.534 120.200 -0.163 0.000 2.212 58 E HA 0.662 5.033 4.350 0.036 0.000 0.268 58 E C -0.447 176.029 176.600 -0.206 0.000 0.902 58 E CA -0.819 55.463 56.400 -0.197 0.000 0.779 58 E CB 1.079 30.693 29.700 -0.144 0.000 1.172 58 E HN 0.678 nan 8.360 nan 0.000 0.409 59 I N -0.574 119.826 120.570 -0.283 0.000 3.174 59 I HA 0.479 4.670 4.170 0.036 0.000 0.313 59 I C -1.139 174.783 176.117 -0.324 0.000 1.155 59 I CA -1.084 60.079 61.300 -0.229 0.000 0.977 59 I CB 2.057 39.852 38.000 -0.341 0.000 1.248 59 I HN 0.492 nan 8.210 nan 0.000 0.453 60 H N 2.587 121.630 119.070 -0.045 0.000 2.787 60 H HA 0.651 5.228 4.556 0.035 0.000 0.275 60 H C 0.160 175.422 175.328 -0.109 0.000 1.183 60 H CA -0.030 55.986 56.048 -0.052 0.000 1.290 60 H CB 0.993 30.751 29.762 -0.006 0.000 1.438 60 H HN 0.774 nan 8.280 nan 0.000 0.487 61 A N 3.843 126.610 122.820 -0.089 0.000 2.371 61 A HA 0.421 4.762 4.320 0.036 0.000 0.257 61 A C 0.019 177.530 177.584 -0.121 0.000 1.089 61 A CA -0.433 51.558 52.037 -0.076 0.000 0.794 61 A CB 0.285 19.252 19.000 -0.054 0.000 1.029 61 A HN 0.706 nan 8.150 nan 0.000 0.488 62 M N 2.739 122.234 119.600 -0.176 0.000 2.078 62 M HA 0.355 4.856 4.480 0.036 0.000 0.320 62 M C -0.030 176.096 176.300 -0.291 0.000 0.969 62 M CA -0.244 54.883 55.300 -0.289 0.000 0.929 62 M CB 1.752 34.117 32.600 -0.392 0.000 1.504 62 M HN 0.874 nan 8.290 nan 0.000 0.419 63 T N -0.515 113.856 114.554 -0.305 0.000 2.916 63 T HA 0.729 5.100 4.350 0.036 0.000 0.292 63 T C -0.901 173.619 174.700 -0.301 0.000 1.064 63 T CA -0.650 61.312 62.100 -0.230 0.000 1.011 63 T CB 1.438 70.264 68.868 -0.071 0.000 1.152 63 T HN 0.288 nan 8.240 nan 0.000 0.510 64 F N 2.114 122.065 119.950 0.002 0.000 2.388 64 F HA 0.477 5.026 4.527 0.035 0.000 0.358 64 F C 1.070 176.895 175.800 0.041 0.000 1.122 64 F CA -0.651 57.363 58.000 0.024 0.000 1.056 64 F CB 0.744 39.811 39.000 0.111 0.000 1.155 64 F HN 0.745 nan 8.300 nan 0.000 0.461 65 N N 2.122 120.935 118.700 0.189 0.000 2.778 65 N HA -0.210 4.551 4.740 0.036 0.000 0.249 65 N C 1.086 176.654 175.510 0.096 0.000 1.069 65 N CA 1.478 54.609 53.050 0.136 0.000 0.831 65 N CB -1.140 37.443 38.487 0.160 0.000 1.142 65 N HN 1.091 nan 8.380 nan 0.000 0.573 66 G N -2.399 106.438 108.800 0.061 0.000 2.176 66 G HA2 -0.252 3.730 3.960 0.036 0.000 0.253 66 G HA3 -0.252 3.730 3.960 0.036 0.000 0.253 66 G C 0.010 174.934 174.900 0.041 0.000 0.979 66 G CA 1.057 46.177 45.100 0.034 0.000 0.641 66 G HN 1.438 nan 8.290 nan 0.000 0.530 67 S N -1.486 114.256 115.700 0.071 0.000 2.634 67 S HA 0.834 5.326 4.470 0.036 0.000 0.296 67 S C -0.726 173.915 174.600 0.067 0.000 1.104 67 S CA -0.549 57.689 58.200 0.064 0.000 0.920 67 S CB 3.168 66.421 63.200 0.088 0.000 1.111 67 S HN 1.042 nan 8.310 nan 0.000 0.493 68 V N 3.115 123.053 119.914 0.039 0.000 2.409 68 V HA 0.517 4.658 4.120 0.036 0.000 0.290 68 V C -2.171 173.902 176.094 -0.036 0.000 1.017 68 V CA -1.686 60.630 62.300 0.026 0.000 0.841 68 V CB 1.442 33.302 31.823 0.063 0.000 1.003 68 V HN 0.868 nan 8.190 nan 0.000 0.426 69 P HA 0.241 nan 4.420 nan 0.000 0.277 69 P C 0.348 177.711 177.300 0.105 0.000 1.271 69 P CA 0.001 63.086 63.100 -0.024 0.000 0.795 69 P CB 0.950 32.569 31.700 -0.136 0.000 1.101 70 G N 0.347 109.272 108.800 0.208 0.000 2.636 70 G HA2 0.294 4.275 3.960 0.036 0.000 0.246 70 G HA3 0.294 4.275 3.960 0.036 0.000 0.246 70 G C -2.240 172.862 174.900 0.337 0.000 1.216 70 G CA -0.941 44.365 45.100 0.343 0.000 0.854 70 G HN 0.434 nan 8.290 nan 0.000 0.572 71 P HA 0.091 nan 4.420 nan 0.000 0.269 71 P C -0.428 177.029 177.300 0.261 0.000 1.215 71 P CA -0.509 62.770 63.100 0.299 0.000 0.780 71 P CB 1.127 32.969 31.700 0.237 0.000 0.898 72 L N 2.967 124.297 121.223 0.178 0.000 2.313 72 L HA 0.269 4.630 4.340 0.036 0.000 0.282 72 L C 0.263 177.164 176.870 0.051 0.000 1.092 72 L CA 0.087 54.877 54.840 -0.082 0.000 0.831 72 L CB -0.128 41.739 42.059 -0.319 0.000 1.159 72 L HN 0.308 nan 8.230 nan 0.000 0.442 73 M N 4.896 124.497 119.600 0.002 0.000 2.318 73 M HA 0.500 5.001 4.480 0.036 0.000 0.347 73 M C -0.904 175.445 176.300 0.082 0.000 1.175 73 M CA -0.521 54.770 55.300 -0.015 0.000 1.075 73 M CB 1.701 34.002 32.600 -0.497 0.000 1.614 73 M HN 0.282 nan 8.290 nan 0.000 0.456 74 V N 3.938 124.040 119.914 0.314 0.000 2.525 74 V HA 0.702 4.844 4.120 0.036 0.000 0.299 74 V C -0.376 175.817 176.094 0.165 0.000 1.034 74 V CA -0.702 61.593 62.300 -0.007 0.000 0.863 74 V CB 1.678 33.189 31.823 -0.519 0.000 0.999 74 V HN 0.776 nan 8.190 nan 0.000 0.423 75 V N 1.258 121.194 119.914 0.035 0.000 3.105 75 V HA 0.722 4.863 4.120 0.036 0.000 0.311 75 V C -0.907 175.082 176.094 -0.175 0.000 1.287 75 V CA -0.794 61.529 62.300 0.038 0.000 1.066 75 V CB 2.533 34.412 31.823 0.093 0.000 1.105 75 V HN 0.790 nan 8.190 nan 0.000 0.462 76 H N -0.173 118.927 119.070 0.050 0.000 2.670 76 H HA 0.474 5.052 4.556 0.036 0.000 0.361 76 H C -0.529 174.806 175.328 0.013 0.000 1.169 76 H CA -0.362 55.709 56.048 0.039 0.000 1.198 76 H CB 2.136 31.915 29.762 0.029 0.000 1.700 76 H HN 0.941 nan 8.280 nan 0.000 0.542 77 E N 1.050 121.330 120.200 0.134 0.000 2.608 77 E HA -0.168 4.203 4.350 0.036 0.000 0.259 77 E C -0.231 176.380 176.600 0.019 0.000 0.951 77 E CA 0.620 57.061 56.400 0.067 0.000 0.945 77 E CB 0.053 29.801 29.700 0.080 0.000 0.916 77 E HN 0.764 nan 8.360 nan 0.000 0.477 78 N N 1.728 120.392 118.700 -0.060 0.000 2.965 78 N HA -0.182 4.579 4.740 0.036 0.000 0.232 78 N C -0.947 174.443 175.510 -0.200 0.000 0.913 78 N CA 0.808 53.775 53.050 -0.139 0.000 0.981 78 N CB -0.515 37.930 38.487 -0.070 0.000 1.077 78 N HN 0.523 nan 8.380 nan 0.000 0.589 79 D N -0.448 119.870 120.400 -0.137 0.000 2.371 79 D HA 0.190 4.852 4.640 0.036 0.000 0.242 79 D C -0.093 176.002 176.300 -0.343 0.000 1.218 79 D CA 0.476 54.415 54.000 -0.102 0.000 0.945 79 D CB 0.342 41.131 40.800 -0.018 0.000 1.137 79 D HN 0.062 nan 8.370 nan 0.000 0.464 80 Y N -0.486 119.723 120.300 -0.152 0.000 2.352 80 Y HA 0.358 4.930 4.550 0.038 0.000 0.339 80 Y C 0.117 175.826 175.900 -0.317 0.000 0.992 80 Y CA -0.818 57.138 58.100 -0.241 0.000 1.100 80 Y CB 1.499 39.859 38.460 -0.165 0.000 1.192 80 Y HN -0.083 nan 8.280 nan 0.000 0.458 81 V N 3.541 123.164 119.914 -0.485 0.000 2.407 81 V HA 0.269 4.410 4.120 0.036 0.000 0.278 81 V C -0.316 175.596 176.094 -0.304 0.000 1.037 81 V CA -0.825 61.194 62.300 -0.468 0.000 0.900 81 V CB 1.343 32.569 31.823 -0.995 0.000 0.983 81 V HN 0.728 nan 8.190 nan 0.000 0.459 82 E N 4.004 124.150 120.200 -0.091 0.000 2.145 82 E HA 0.502 4.874 4.350 0.036 0.000 0.262 82 E C -1.466 175.166 176.600 0.054 0.000 0.883 82 E CA -0.701 55.679 56.400 -0.034 0.000 0.748 82 E CB 1.645 31.321 29.700 -0.039 0.000 1.140 82 E HN 0.572 nan 8.360 nan 0.000 0.417 83 L N 4.607 125.874 121.223 0.074 0.000 2.296 83 L HA 0.444 4.805 4.340 0.036 0.000 0.286 83 L C -0.704 176.228 176.870 0.103 0.000 1.023 83 L CA -0.412 54.504 54.840 0.126 0.000 0.812 83 L CB 1.219 43.369 42.059 0.153 0.000 1.223 83 L HN 0.436 nan 8.230 nan 0.000 0.421 84 R N 4.853 125.411 120.500 0.096 0.000 2.229 84 R HA 0.545 4.907 4.340 0.036 0.000 0.328 84 R C -1.656 174.697 176.300 0.088 0.000 1.009 84 R CA -0.707 55.439 56.100 0.078 0.000 0.864 84 R CB 0.949 31.284 30.300 0.059 0.000 1.085 84 R HN 0.650 nan 8.270 nan 0.000 0.453 85 L N 6.953 128.230 121.223 0.090 0.000 2.319 85 L HA 0.493 4.854 4.340 0.036 0.000 0.281 85 L C -1.283 175.642 176.870 0.091 0.000 1.005 85 L CA -0.360 54.543 54.840 0.104 0.000 0.828 85 L CB 1.417 43.551 42.059 0.125 0.000 1.227 85 L HN 0.615 nan 8.230 nan 0.000 0.415 86 I N 4.542 125.162 120.570 0.084 0.000 2.412 86 I HA 0.417 4.608 4.170 0.036 0.000 0.296 86 I C -0.222 175.932 176.117 0.062 0.000 0.987 86 I CA -0.480 60.860 61.300 0.067 0.000 1.180 86 I CB 1.620 39.653 38.000 0.055 0.000 1.340 86 I HN 0.557 nan 8.210 nan 0.000 0.455 87 N N 8.017 126.753 118.700 0.061 0.000 2.776 87 N HA 0.355 5.116 4.740 0.036 0.000 0.245 87 N C -2.688 172.853 175.510 0.051 0.000 1.121 87 N CA -2.226 50.861 53.050 0.062 0.000 0.852 87 N CB 1.141 39.688 38.487 0.100 0.000 1.142 87 N HN 0.192 nan 8.380 nan 0.000 0.514 88 P HA 0.051 nan 4.420 nan 0.000 0.268 88 P C 0.261 177.581 177.300 0.034 0.000 1.208 88 P CA 0.071 63.190 63.100 0.031 0.000 0.777 88 P CB 1.003 32.717 31.700 0.024 0.000 0.875 89 D N 0.313 120.731 120.400 0.029 0.000 2.378 89 D HA -0.111 4.551 4.640 0.036 0.000 0.222 89 D C 1.013 177.329 176.300 0.026 0.000 0.980 89 D CA 1.193 55.209 54.000 0.028 0.000 0.907 89 D CB -0.884 39.930 40.800 0.023 0.000 0.899 89 D HN 0.424 nan 8.370 nan 0.000 0.527 90 T N -2.640 111.929 114.554 0.025 0.000 3.088 90 T HA -0.016 4.356 4.350 0.036 0.000 0.259 90 T C 0.969 175.685 174.700 0.027 0.000 1.122 90 T CA -0.216 61.898 62.100 0.023 0.000 1.095 90 T CB -0.013 68.866 68.868 0.020 0.000 0.930 90 T HN -0.074 nan 8.240 nan 0.000 0.508 91 N N 1.915 120.636 118.700 0.034 0.000 2.434 91 N HA 0.307 5.069 4.740 0.036 0.000 0.266 91 N C 1.296 176.836 175.510 0.049 0.000 1.223 91 N CA 0.392 53.471 53.050 0.048 0.000 0.972 91 N CB 1.571 40.102 38.487 0.073 0.000 1.207 91 N HN 0.446 nan 8.380 nan 0.000 0.525 92 T N -2.929 111.656 114.554 0.051 0.000 2.971 92 T HA 0.359 4.730 4.350 0.036 0.000 0.252 92 T C 0.636 175.343 174.700 0.011 0.000 1.022 92 T CA 0.073 62.190 62.100 0.028 0.000 0.980 92 T CB 0.069 68.947 68.868 0.017 0.000 1.044 92 T HN 0.214 nan 8.240 nan 0.000 0.501 93 L N 1.282 122.508 121.223 0.005 0.000 2.319 93 L HA 0.666 5.027 4.340 0.036 0.000 0.267 93 L C -0.529 176.208 176.870 -0.221 0.000 1.011 93 L CA -1.599 53.169 54.840 -0.120 0.000 0.818 93 L CB 2.120 44.040 42.059 -0.232 0.000 1.316 93 L HN 0.089 nan 8.230 nan 0.000 0.432 94 L N 1.526 122.613 121.223 -0.225 0.000 2.416 94 L HA 0.323 4.684 4.340 0.036 0.000 0.272 94 L C -0.600 176.022 176.870 -0.413 0.000 1.161 94 L CA 0.542 55.271 54.840 -0.185 0.000 0.845 94 L CB 0.068 42.058 42.059 -0.115 0.000 1.119 94 L HN 0.457 nan 8.230 nan 0.000 0.464 95 H N 3.041 122.126 119.070 0.026 0.000 2.949 95 H HA 0.580 5.158 4.556 0.035 0.000 0.356 95 H C -0.933 174.407 175.328 0.020 0.000 1.212 95 H CA -0.783 55.276 56.048 0.018 0.000 1.136 95 H CB 1.962 31.729 29.762 0.008 0.000 1.869 95 H HN 0.804 nan 8.280 nan 0.000 0.556 96 N N 0.354 119.159 118.700 0.176 0.000 3.439 96 N HA 0.392 5.153 4.740 0.036 0.000 0.313 96 N C -1.464 174.165 175.510 0.199 0.000 1.598 96 N CA -0.688 52.448 53.050 0.143 0.000 0.830 96 N CB 1.901 40.429 38.487 0.068 0.000 1.849 96 N HN 0.627 nan 8.380 nan 0.000 0.598 97 I N -0.479 120.154 120.570 0.104 0.000 2.644 97 I HA 0.337 4.529 4.170 0.036 0.000 0.291 97 I C -1.989 174.044 176.117 -0.140 0.000 1.180 97 I CA -0.463 60.825 61.300 -0.019 0.000 1.040 97 I CB 1.856 39.743 38.000 -0.188 0.000 1.255 97 I HN 0.662 nan 8.210 nan 0.000 0.422 98 D N 7.202 127.434 120.400 -0.280 0.000 2.481 98 D HA 0.343 5.005 4.640 0.036 0.000 0.246 98 D C -1.636 174.442 176.300 -0.370 0.000 1.109 98 D CA -0.060 53.785 54.000 -0.260 0.000 0.845 98 D CB 0.910 41.543 40.800 -0.279 0.000 1.160 98 D HN 0.182 nan 8.370 nan 0.000 0.534 99 F N 2.633 122.443 119.950 -0.233 0.000 2.405 99 F HA 0.277 4.824 4.527 0.034 0.000 0.355 99 F C 1.844 177.543 175.800 -0.168 0.000 1.121 99 F CA -0.451 57.395 58.000 -0.256 0.000 1.112 99 F CB 1.287 39.950 39.000 -0.562 0.000 1.126 99 F HN 0.530 nan 8.300 nan 0.000 0.481 100 H N 1.948 121.000 119.070 -0.030 0.000 2.524 100 H HA -0.048 4.528 4.556 0.033 0.000 0.282 100 H C 1.807 176.961 175.328 -0.290 0.000 1.016 100 H CA 0.578 56.616 56.048 -0.017 0.000 1.270 100 H CB 0.472 30.355 29.762 0.201 0.000 1.394 100 H HN 0.742 nan 8.280 nan 0.000 0.568 101 A N 1.000 123.522 122.820 -0.495 0.000 2.167 101 A HA 0.288 4.629 4.320 0.036 0.000 0.214 101 A C 1.308 178.482 177.584 -0.683 0.000 1.151 101 A CA 0.457 51.767 52.037 -1.213 0.000 0.735 101 A CB -0.014 18.441 19.000 -0.908 0.000 0.802 101 A HN 0.303 nan 8.150 nan 0.000 0.467 102 A N -0.728 121.713 122.820 -0.632 0.000 2.282 102 A HA 0.617 4.958 4.320 0.036 0.000 0.319 102 A C -0.038 177.375 177.584 -0.284 0.000 1.121 102 A CA -0.235 51.433 52.037 -0.615 0.000 0.836 102 A CB 0.469 18.850 19.000 -1.031 0.000 1.146 102 A HN 0.136 nan 8.150 nan 0.000 0.494 103 T N 1.033 115.485 114.554 -0.170 0.000 2.772 103 T HA 0.659 5.030 4.350 0.036 0.000 0.288 103 T C 0.201 174.867 174.700 -0.057 0.000 0.994 103 T CA 0.647 62.694 62.100 -0.088 0.000 0.951 103 T CB 0.695 69.535 68.868 -0.047 0.000 0.933 103 T HN 2.146 nan 8.240 nan 0.000 0.447 104 G N 2.071 110.841 108.800 -0.050 0.000 2.570 104 G HA2 0.395 4.376 3.960 0.036 0.000 0.686 104 G HA3 0.395 4.376 3.960 0.036 0.000 0.686 104 G C 0.205 175.090 174.900 -0.025 0.000 1.257 104 G CA -0.333 44.751 45.100 -0.027 0.000 0.846 104 G HN 1.723 nan 8.290 nan 0.000 0.627 105 A N -0.762 122.052 122.820 -0.010 0.000 2.704 105 A HA 0.163 4.505 4.320 0.036 0.000 0.299 105 A C 1.497 179.076 177.584 -0.008 0.000 1.507 105 A CA 1.384 53.419 52.037 -0.003 0.000 0.776 105 A CB -1.415 17.589 19.000 0.007 0.000 1.027 105 A HN 2.682 nan 8.150 nan 0.000 0.475 106 L N -3.624 117.591 121.223 -0.014 0.000 3.634 106 L HA -0.173 4.188 4.340 0.036 0.000 0.423 106 L C 1.754 178.607 176.870 -0.028 0.000 1.253 106 L CA 2.111 56.943 54.840 -0.014 0.000 0.885 106 L CB -2.128 39.931 42.059 0.001 0.000 1.789 106 L HN 2.398 nan 8.230 nan 0.000 0.904 107 G N -1.761 107.009 108.800 -0.049 0.000 2.168 107 G HA2 0.083 4.064 3.960 0.036 0.000 0.263 107 G HA3 0.083 4.064 3.960 0.036 0.000 0.263 107 G C 1.642 176.510 174.900 -0.054 0.000 0.977 107 G CA 0.939 45.995 45.100 -0.073 0.000 0.659 107 G HN 2.082 nan 8.290 nan 0.000 0.533 108 G N -1.829 106.957 108.800 -0.023 0.000 2.201 108 G HA2 0.141 4.122 3.960 0.036 0.000 0.212 108 G HA3 0.141 4.122 3.960 0.036 0.000 0.212 108 G C 1.901 176.819 174.900 0.031 0.000 0.994 108 G CA 1.056 46.171 45.100 0.025 0.000 0.644 108 G HN 1.831 nan 8.290 nan 0.000 0.508 109 G N 0.947 109.750 108.800 0.005 0.000 2.422 109 G HA2 0.200 4.182 3.960 0.036 0.000 0.218 109 G HA3 0.200 4.182 3.960 0.036 0.000 0.218 109 G C 1.869 176.779 174.900 0.018 0.000 1.146 109 G CA 2.380 47.485 45.100 0.008 0.000 0.769 109 G HN 1.584 nan 8.290 nan 0.000 0.547 110 A N -0.414 122.415 122.820 0.015 0.000 2.168 110 A HA 0.326 4.668 4.320 0.036 0.000 0.215 110 A C 1.888 179.486 177.584 0.023 0.000 1.152 110 A CA 0.754 52.801 52.037 0.016 0.000 0.716 110 A CB -0.035 18.973 19.000 0.012 0.000 0.794 110 A HN 0.289 nan 8.150 nan 0.000 0.465 111 L N -0.685 120.557 121.223 0.032 0.000 2.693 111 L HA 0.121 4.483 4.340 0.036 0.000 0.235 111 L C 1.577 178.477 176.870 0.050 0.000 1.127 111 L CA 1.703 56.566 54.840 0.039 0.000 0.914 111 L CB 0.010 42.097 42.059 0.046 0.000 1.193 111 L HN 0.481 nan 8.230 nan 0.000 0.502 112 T N -4.519 110.068 114.554 0.054 0.000 3.252 112 T HA 0.246 4.617 4.350 0.036 0.000 0.286 112 T C 0.522 175.262 174.700 0.066 0.000 1.013 112 T CA -0.377 61.765 62.100 0.069 0.000 0.914 112 T CB -0.167 68.756 68.868 0.092 0.000 1.131 112 T HN 0.099 nan 8.240 nan 0.000 0.529 113 Q N 2.151 121.979 119.800 0.046 0.000 2.281 113 Q HA 0.453 4.814 4.340 0.036 0.000 0.267 113 Q C -0.359 175.666 176.000 0.042 0.000 1.053 113 Q CA -0.462 55.363 55.803 0.037 0.000 0.905 113 Q CB 1.053 29.800 28.738 0.015 0.000 1.195 113 Q HN 0.545 nan 8.270 nan 0.000 0.398 114 V N 0.504 120.452 119.914 0.058 0.000 2.483 114 V HA 0.481 4.622 4.120 0.036 0.000 0.297 114 V C -0.303 175.825 176.094 0.057 0.000 1.027 114 V CA -1.198 61.138 62.300 0.060 0.000 0.855 114 V CB 1.553 33.424 31.823 0.079 0.000 0.995 114 V HN 0.598 nan 8.190 nan 0.000 0.424 115 N N 3.756 122.478 118.700 0.037 0.000 2.408 115 N HA 0.429 5.191 4.740 0.036 0.000 0.260 115 N C -2.706 172.832 175.510 0.047 0.000 1.242 115 N CA -1.424 51.643 53.050 0.028 0.000 0.959 115 N CB 0.884 39.379 38.487 0.014 0.000 1.201 115 N HN 0.432 nan 8.380 nan 0.000 0.511 116 P HA 0.047 nan 4.420 nan 0.000 0.263 116 P C 0.564 177.887 177.300 0.038 0.000 1.195 116 P CA 0.930 64.060 63.100 0.050 0.000 0.762 116 P CB 0.182 31.907 31.700 0.042 0.000 0.799 117 G N 1.855 110.678 108.800 0.040 0.000 2.179 117 G HA2 -0.170 3.812 3.960 0.036 0.000 0.220 117 G HA3 -0.170 3.812 3.960 0.036 0.000 0.220 117 G C -0.063 174.857 174.900 0.033 0.000 0.990 117 G CA -0.382 44.738 45.100 0.032 0.000 0.646 117 G HN 0.523 nan 8.290 nan 0.000 0.517 118 E N 0.029 120.253 120.200 0.040 0.000 2.339 118 E HA 0.640 5.011 4.350 0.036 0.000 0.262 118 E C -0.097 176.531 176.600 0.047 0.000 0.934 118 E CA -0.643 55.781 56.400 0.040 0.000 0.802 118 E CB 1.636 31.360 29.700 0.039 0.000 1.275 118 E HN 0.551 nan 8.360 nan 0.000 0.427 119 E N -0.188 120.039 120.200 0.045 0.000 2.446 119 E HA 0.676 5.047 4.350 0.036 0.000 0.276 119 E C -1.155 175.475 176.600 0.051 0.000 0.969 119 E CA -0.769 55.662 56.400 0.052 0.000 0.800 119 E CB 2.535 32.263 29.700 0.046 0.000 1.341 119 E HN 0.349 nan 8.360 nan 0.000 0.460 120 T N -0.491 114.098 114.554 0.058 0.000 2.802 120 T HA 0.486 4.857 4.350 0.036 0.000 0.311 120 T C -1.638 173.099 174.700 0.062 0.000 1.405 120 T CA -0.408 61.726 62.100 0.057 0.000 1.016 120 T CB 2.080 70.984 68.868 0.061 0.000 1.352 120 T HN 0.493 nan 8.240 nan 0.000 0.498 121 T N 2.753 117.341 114.554 0.057 0.000 2.937 121 T HA 0.629 5.000 4.350 0.036 0.000 0.297 121 T C -1.353 173.385 174.700 0.064 0.000 0.991 121 T CA -0.470 61.666 62.100 0.059 0.000 0.990 121 T CB 1.187 70.078 68.868 0.039 0.000 0.991 121 T HN 0.599 nan 8.240 nan 0.000 0.440 122 L N 3.044 124.318 121.223 0.086 0.000 2.346 122 L HA 0.823 5.184 4.340 0.036 0.000 0.274 122 L C -0.369 176.556 176.870 0.091 0.000 1.007 122 L CA -0.631 54.271 54.840 0.103 0.000 0.818 122 L CB 1.556 43.706 42.059 0.151 0.000 1.284 122 L HN 0.612 nan 8.230 nan 0.000 0.424 123 R N 3.906 124.459 120.500 0.089 0.000 2.670 123 R HA 0.727 5.089 4.340 0.036 0.000 0.289 123 R C -1.868 174.520 176.300 0.147 0.000 0.965 123 R CA -0.568 55.565 56.100 0.056 0.000 0.899 123 R CB 1.419 31.739 30.300 0.033 0.000 1.173 123 R HN 0.668 nan 8.270 nan 0.000 0.456 124 F N 0.515 120.444 119.950 -0.034 0.000 2.619 124 F HA 0.482 5.030 4.527 0.036 0.000 0.308 124 F C -1.537 174.195 175.800 -0.114 0.000 1.097 124 F CA -1.185 56.772 58.000 -0.072 0.000 0.953 124 F CB 1.407 40.308 39.000 -0.164 0.000 1.287 124 F HN 0.347 nan 8.300 nan 0.000 0.446 125 K N 2.394 122.790 120.400 -0.006 0.000 2.234 125 K HA 0.723 5.065 4.320 0.036 0.000 0.282 125 K C -0.533 175.977 176.600 -0.150 0.000 1.039 125 K CA -0.609 55.459 56.287 -0.365 0.000 0.928 125 K CB 1.345 33.606 32.500 -0.398 0.000 1.039 125 K HN 0.950 nan 8.250 nan 0.000 0.470 126 A N 3.693 126.353 122.820 -0.267 0.000 2.807 126 A HA 0.094 4.436 4.320 0.036 0.000 0.307 126 A C 0.939 178.475 177.584 -0.079 0.000 1.532 126 A CA -0.392 51.593 52.037 -0.086 0.000 1.215 126 A CB -0.481 18.456 19.000 -0.106 0.000 1.127 126 A HN 0.912 nan 8.150 nan 0.000 0.543 127 T N -1.048 113.475 114.554 -0.053 0.000 3.088 127 T HA 0.142 4.513 4.350 0.036 0.000 0.259 127 T C 0.605 175.316 174.700 0.018 0.000 1.122 127 T CA 0.735 62.816 62.100 -0.033 0.000 1.095 127 T CB -0.162 68.689 68.868 -0.029 0.000 0.930 127 T HN 0.504 nan 8.240 nan 0.000 0.508 128 K N 2.318 122.752 120.400 0.056 0.000 2.378 128 K HA 0.481 4.823 4.320 0.036 0.000 0.252 128 K C -3.047 173.693 176.600 0.234 0.000 0.931 128 K CA -2.448 53.926 56.287 0.144 0.000 0.794 128 K CB 2.376 35.002 32.500 0.210 0.000 1.181 128 K HN 0.055 nan 8.250 nan 0.000 0.425 129 P HA 0.365 nan 4.420 nan 0.000 0.282 129 P C -0.280 177.024 177.300 0.007 0.000 1.249 129 P CA -0.054 63.151 63.100 0.175 0.000 0.806 129 P CB 1.578 33.377 31.700 0.165 0.000 0.984 130 G N 0.516 109.224 108.800 -0.154 0.000 2.369 130 G HA2 0.304 4.286 3.960 0.036 0.000 0.293 130 G HA3 0.304 4.286 3.960 0.036 0.000 0.293 130 G C -1.278 173.197 174.900 -0.709 0.000 1.301 130 G CA -0.396 44.100 45.100 -1.006 0.000 0.913 130 G HN 0.479 nan 8.290 nan 0.000 0.540 131 V N -1.859 117.532 119.914 -0.870 0.000 2.472 131 V HA 0.925 5.066 4.120 0.036 0.000 0.290 131 V C -0.426 175.360 176.094 -0.514 0.000 1.037 131 V CA -0.937 61.129 62.300 -0.391 0.000 0.908 131 V CB 0.870 32.560 31.823 -0.221 0.000 0.985 131 V HN 0.761 nan 8.190 nan 0.000 0.454 132 F N 1.550 121.462 119.950 -0.064 0.000 2.620 132 F HA 0.738 5.292 4.527 0.046 0.000 0.320 132 F C 0.092 175.856 175.800 -0.060 0.000 1.069 132 F CA -1.094 56.904 58.000 -0.004 0.000 0.953 132 F CB 2.109 41.151 39.000 0.070 0.000 1.322 132 F HN 0.359 nan 8.300 nan 0.000 0.479 133 V N 1.628 121.591 119.914 0.082 0.000 2.686 133 V HA 0.295 4.437 4.120 0.036 0.000 0.295 133 V C -0.967 174.940 176.094 -0.310 0.000 1.057 133 V CA -0.552 61.626 62.300 -0.202 0.000 1.012 133 V CB 1.160 32.805 31.823 -0.297 0.000 1.006 133 V HN 0.626 nan 8.190 nan 0.000 0.477 134 Y N 2.419 122.542 120.300 -0.296 0.000 2.485 134 Y HA 0.891 5.463 4.550 0.038 0.000 0.345 134 Y C -0.539 175.169 175.900 -0.320 0.000 0.998 134 Y CA -1.464 56.319 58.100 -0.527 0.000 1.059 134 Y CB 1.305 39.209 38.460 -0.927 0.000 1.234 134 Y HN 0.862 nan 8.280 nan 0.000 0.461 135 H N 0.023 119.061 119.070 -0.053 0.000 3.042 135 H HA 0.491 5.068 4.556 0.034 0.000 0.346 135 H C -1.398 174.074 175.328 0.241 0.000 1.294 135 H CA -1.584 54.549 56.048 0.142 0.000 1.141 135 H CB 0.743 30.530 29.762 0.043 0.000 1.872 135 H HN 1.138 nan 8.280 nan 0.000 0.541 136 C N 2.044 121.669 119.300 0.541 0.000 2.652 136 C HA 0.755 5.237 4.460 0.036 0.000 0.412 136 C C 0.728 175.904 174.990 0.311 0.000 1.294 136 C CA 0.655 59.900 59.018 0.379 0.000 2.127 136 C CB -1.230 26.675 27.740 0.275 0.000 2.691 136 C HN 1.014 nan 8.230 nan 0.000 0.615 137 A N 6.784 129.693 122.820 0.149 0.000 3.307 137 A HA 0.546 4.887 4.320 0.036 0.000 0.289 137 A C -2.917 174.662 177.584 -0.009 0.000 1.138 137 A CA -0.706 51.404 52.037 0.121 0.000 0.860 137 A CB 0.197 19.310 19.000 0.188 0.000 1.318 137 A HN 0.737 nan 8.150 nan 0.000 0.551 138 P HA 0.262 nan 4.420 nan 0.000 0.279 138 P C -0.194 177.048 177.300 -0.097 0.000 1.239 138 P CA -0.131 62.868 63.100 -0.168 0.000 0.789 138 P CB 0.616 32.093 31.700 -0.372 0.000 0.933 139 E N 1.961 122.130 120.200 -0.052 0.000 2.558 139 E HA 0.124 4.496 4.350 0.036 0.000 0.255 139 E C 0.987 177.577 176.600 -0.017 0.000 0.968 139 E CA 0.431 56.819 56.400 -0.020 0.000 0.939 139 E CB -0.702 28.991 29.700 -0.011 0.000 0.921 139 E HN 0.815 nan 8.360 nan 0.000 0.477 140 G N 3.637 112.443 108.800 0.010 0.000 2.234 140 G HA2 -0.290 3.692 3.960 0.036 0.000 0.260 140 G HA3 -0.290 3.692 3.960 0.036 0.000 0.260 140 G C 0.587 175.526 174.900 0.065 0.000 0.987 140 G CA 0.487 45.605 45.100 0.030 0.000 0.625 140 G HN 0.527 nan 8.290 nan 0.000 0.532 141 M N 0.719 120.353 119.600 0.057 0.000 2.747 141 M HA 0.324 4.825 4.480 0.036 0.000 0.402 141 M C 1.722 178.139 176.300 0.195 0.000 1.238 141 M CA -0.032 55.374 55.300 0.176 0.000 0.877 141 M CB 0.525 33.232 32.600 0.178 0.000 1.424 141 M HN 0.025 nan 8.290 nan 0.000 0.511 142 V N 2.714 122.697 119.914 0.114 0.000 2.220 142 V HA -0.168 3.973 4.120 0.036 0.000 0.246 142 V C -0.170 176.028 176.094 0.173 0.000 1.049 142 V CA 2.363 64.732 62.300 0.115 0.000 1.003 142 V CB -1.837 30.046 31.823 0.099 0.000 0.634 142 V HN 0.289 nan 8.190 nan 0.000 0.444 143 P HA -0.217 nan 4.420 nan 0.000 0.219 143 P C 1.395 178.854 177.300 0.264 0.000 1.146 143 P CA 1.818 65.005 63.100 0.145 0.000 0.808 143 P CB -0.169 31.576 31.700 0.075 0.000 0.779 144 W N 1.196 122.590 121.300 0.157 0.000 2.381 144 W HA -0.116 4.564 4.660 0.035 0.000 0.301 144 W C 2.483 179.126 176.519 0.207 0.000 1.205 144 W CA 1.454 58.917 57.345 0.198 0.000 1.285 144 W CB -1.234 28.387 29.460 0.268 0.000 1.133 144 W HN 0.103 nan 8.180 nan 0.000 0.521 145 H N -1.442 117.621 119.070 -0.011 0.000 2.428 145 H HA -0.093 4.484 4.556 0.035 0.000 0.296 145 H C 2.143 177.446 175.328 -0.043 0.000 1.062 145 H CA 1.627 57.593 56.048 -0.138 0.000 1.350 145 H CB -0.198 29.540 29.762 -0.039 0.000 1.403 145 H HN -0.008 nan 8.280 nan 0.000 0.533 146 V N 0.932 120.935 119.914 0.149 0.000 2.379 146 V HA -0.180 3.961 4.120 0.036 0.000 0.245 146 V C 2.642 178.765 176.094 0.048 0.000 1.044 146 V CA 2.117 64.461 62.300 0.074 0.000 1.036 146 V CB -0.519 31.293 31.823 -0.019 0.000 0.664 146 V HN 0.596 nan 8.190 nan 0.000 0.453 147 T N -3.425 111.189 114.554 0.101 0.000 3.148 147 T HA -0.002 4.369 4.350 0.036 0.000 0.253 147 T C 1.443 176.277 174.700 0.224 0.000 1.134 147 T CA 0.992 63.190 62.100 0.163 0.000 1.051 147 T CB -0.044 69.003 68.868 0.298 0.000 0.959 147 T HN 0.311 nan 8.240 nan 0.000 0.525 148 S N 0.558 116.322 115.700 0.106 0.000 2.634 148 S HA 0.479 4.971 4.470 0.036 0.000 0.221 148 S C 1.620 176.296 174.600 0.127 0.000 0.952 148 S CA 0.111 58.366 58.200 0.091 0.000 0.930 148 S CB -0.135 62.916 63.200 -0.249 0.000 0.780 148 S HN 0.949 nan 8.310 nan 0.000 0.498 149 G N 1.569 110.415 108.800 0.076 0.000 2.144 149 G HA2 -0.246 3.735 3.960 0.036 0.000 0.218 149 G HA3 -0.246 3.735 3.960 0.036 0.000 0.218 149 G C 0.164 175.070 174.900 0.011 0.000 0.988 149 G CA -0.007 45.109 45.100 0.026 0.000 0.659 149 G HN 0.485 nan 8.290 nan 0.000 0.522 150 M N 1.626 121.226 119.600 -0.000 0.000 3.396 150 M HA 0.424 4.926 4.480 0.036 0.000 0.255 150 M C 0.228 176.700 176.300 0.285 0.000 1.398 150 M CA 0.045 55.349 55.300 0.006 0.000 1.554 150 M CB -0.568 31.939 32.600 -0.155 0.000 1.070 150 M HN 0.573 nan 8.290 nan 0.000 0.587 151 N N 0.065 118.951 118.700 0.309 0.000 2.859 151 N HA 0.857 5.618 4.740 0.036 0.000 0.250 151 N C -0.849 174.603 175.510 -0.096 0.000 1.341 151 N CA -0.920 52.234 53.050 0.173 0.000 0.881 151 N CB 1.283 39.804 38.487 0.056 0.000 1.516 151 N HN 0.193 nan 8.380 nan 0.000 0.503 152 G N -0.793 107.563 108.800 -0.740 0.000 2.772 152 G HA2 0.904 4.885 3.960 0.036 0.000 0.284 152 G HA3 0.904 4.885 3.960 0.036 0.000 0.284 152 G C -1.787 172.522 174.900 -0.985 0.000 1.217 152 G CA -0.314 44.276 45.100 -0.851 0.000 0.831 152 G HN 1.109 nan 8.290 nan 0.000 0.523 153 A N -1.003 121.337 122.820 -0.801 0.000 2.612 153 A HA 0.750 5.091 4.320 0.036 0.000 0.293 153 A C -1.737 175.794 177.584 -0.089 0.000 1.075 153 A CA -0.408 51.387 52.037 -0.403 0.000 0.680 153 A CB 1.494 20.272 19.000 -0.370 0.000 1.279 153 A HN 1.533 nan 8.150 nan 0.000 0.411 154 I N 1.208 121.844 120.570 0.110 0.000 2.545 154 I HA 0.691 4.883 4.170 0.036 0.000 0.292 154 I C -0.786 175.407 176.117 0.127 0.000 1.040 154 I CA -1.052 60.341 61.300 0.154 0.000 1.068 154 I CB 1.573 39.756 38.000 0.305 0.000 1.251 154 I HN 0.833 nan 8.210 nan 0.000 0.424 155 M N 8.176 127.796 119.600 0.033 0.000 2.101 155 M HA 0.436 4.937 4.480 0.036 0.000 0.340 155 M C -1.696 174.643 176.300 0.065 0.000 1.057 155 M CA -0.642 54.679 55.300 0.035 0.000 0.984 155 M CB 1.228 33.790 32.600 -0.064 0.000 1.560 155 M HN 0.418 nan 8.290 nan 0.000 0.435 156 V N 7.222 127.234 119.914 0.162 0.000 2.288 156 V HA 0.296 4.438 4.120 0.036 0.000 0.266 156 V C 0.037 176.215 176.094 0.140 0.000 1.048 156 V CA -0.531 61.852 62.300 0.138 0.000 0.842 156 V CB 0.416 32.380 31.823 0.235 0.000 1.064 156 V HN 0.816 nan 8.190 nan 0.000 0.472 157 L N 6.900 128.117 121.223 -0.011 0.000 2.397 157 L HA 0.349 4.711 4.340 0.036 0.000 0.271 157 L C -2.136 174.782 176.870 0.080 0.000 1.148 157 L CA -1.583 53.244 54.840 -0.022 0.000 0.825 157 L CB 1.114 43.026 42.059 -0.245 0.000 1.117 157 L HN 0.340 nan 8.230 nan 0.000 0.456 158 P HA 0.084 nan 4.420 nan 0.000 0.269 158 P C 0.113 177.510 177.300 0.163 0.000 1.209 158 P CA -0.174 62.985 63.100 0.098 0.000 0.776 158 P CB 0.518 32.236 31.700 0.031 0.000 0.876 159 R N 1.815 122.393 120.500 0.129 0.000 2.241 159 R HA -0.109 4.252 4.340 0.036 0.000 0.224 159 R C 0.491 176.805 176.300 0.022 0.000 1.101 159 R CA 1.376 57.526 56.100 0.082 0.000 0.995 159 R CB -0.376 29.926 30.300 0.004 0.000 0.870 159 R HN 0.627 nan 8.270 nan 0.000 0.463 160 D N -0.778 119.635 120.400 0.021 0.000 2.463 160 D HA 0.155 4.817 4.640 0.036 0.000 0.224 160 D C 0.814 177.100 176.300 -0.023 0.000 1.174 160 D CA 0.273 54.267 54.000 -0.011 0.000 0.829 160 D CB 0.054 40.843 40.800 -0.020 0.000 0.993 160 D HN 0.169 nan 8.370 nan 0.000 0.497 161 G N 0.413 109.213 108.800 -0.000 0.000 2.752 161 G HA2 -0.235 3.747 3.960 0.036 0.000 0.234 161 G HA3 -0.235 3.747 3.960 0.036 0.000 0.234 161 G C -0.423 174.391 174.900 -0.145 0.000 1.367 161 G CA -0.310 44.757 45.100 -0.055 0.000 0.879 161 G HN 0.341 nan 8.290 nan 0.000 0.563 162 L N 0.253 121.350 121.223 -0.211 0.000 2.436 162 L HA 0.567 4.929 4.340 0.036 0.000 0.265 162 L C 0.467 177.227 176.870 -0.183 0.000 1.168 162 L CA -0.395 54.266 54.840 -0.299 0.000 0.815 162 L CB 0.803 42.654 42.059 -0.346 0.000 1.109 162 L HN 0.474 nan 8.230 nan 0.000 0.462 163 K N 0.733 121.059 120.400 -0.123 0.000 2.477 163 K HA 0.350 4.691 4.320 0.036 0.000 0.255 163 K C -1.089 175.466 176.600 -0.075 0.000 0.952 163 K CA -0.859 55.372 56.287 -0.093 0.000 0.826 163 K CB 1.958 34.438 32.500 -0.034 0.000 1.331 163 K HN 0.562 nan 8.250 nan 0.000 0.437 164 D N -0.230 120.042 120.400 -0.214 0.000 2.440 164 D HA -0.015 4.646 4.640 0.036 0.000 0.269 164 D C 1.045 177.293 176.300 -0.087 0.000 1.249 164 D CA -0.256 53.558 54.000 -0.309 0.000 1.055 164 D CB 0.377 40.949 40.800 -0.379 0.000 1.104 164 D HN 0.527 nan 8.370 nan 0.000 0.561 165 E N 0.029 120.210 120.200 -0.031 0.000 2.267 165 E HA -0.283 4.089 4.350 0.036 0.000 0.197 165 E C 0.765 177.366 176.600 0.002 0.000 0.998 165 E CA 1.237 57.638 56.400 0.002 0.000 0.830 165 E CB -0.286 29.425 29.700 0.019 0.000 0.751 165 E HN 0.482 nan 8.360 nan 0.000 0.491 166 K N -0.544 119.851 120.400 -0.009 0.000 2.373 166 K HA 0.239 4.580 4.320 0.036 0.000 0.202 166 K C 0.847 177.439 176.600 -0.014 0.000 1.025 166 K CA 0.425 56.706 56.287 -0.009 0.000 1.115 166 K CB 0.979 33.474 32.500 -0.008 0.000 0.858 166 K HN 0.284 nan 8.250 nan 0.000 0.525 167 G N 1.289 110.077 108.800 -0.019 0.000 2.157 167 G HA2 -0.301 3.680 3.960 0.036 0.000 0.248 167 G HA3 -0.301 3.680 3.960 0.036 0.000 0.248 167 G C -0.227 174.649 174.900 -0.041 0.000 0.979 167 G CA -0.103 44.985 45.100 -0.020 0.000 0.650 167 G HN 0.339 nan 8.290 nan 0.000 0.529 168 Q N 0.517 120.280 119.800 -0.061 0.000 2.230 168 Q HA 0.473 4.834 4.340 0.036 0.000 0.248 168 Q C -2.446 173.485 176.000 -0.115 0.000 0.915 168 Q CA -2.007 53.752 55.803 -0.074 0.000 0.900 168 Q CB 1.328 30.025 28.738 -0.068 0.000 1.229 168 Q HN 0.173 nan 8.270 nan 0.000 0.439 169 P HA 0.029 nan 4.420 nan 0.000 0.268 169 P C -1.078 176.110 177.300 -0.187 0.000 1.205 169 P CA 0.333 63.355 63.100 -0.129 0.000 0.771 169 P CB 0.501 32.146 31.700 -0.090 0.000 0.858 170 L N 2.535 123.623 121.223 -0.226 0.000 2.381 170 L HA 0.465 4.827 4.340 0.036 0.000 0.274 170 L C -0.201 176.609 176.870 -0.100 0.000 0.988 170 L CA -0.253 54.397 54.840 -0.315 0.000 0.824 170 L CB 2.164 43.840 42.059 -0.638 0.000 1.263 170 L HN 0.245 nan 8.230 nan 0.000 0.410 171 T N 1.632 116.219 114.554 0.055 0.000 2.809 171 T HA 0.483 4.855 4.350 0.036 0.000 0.284 171 T C -0.783 174.078 174.700 0.269 0.000 0.992 171 T CA -0.467 61.653 62.100 0.033 0.000 0.957 171 T CB 0.779 69.622 68.868 -0.041 0.000 0.942 171 T HN 0.308 nan 8.240 nan 0.000 0.439 172 Y N 0.666 121.112 120.300 0.244 0.000 2.335 172 Y HA 0.582 5.154 4.550 0.036 0.000 0.323 172 Y C 0.679 176.586 175.900 0.012 0.000 1.224 172 Y CA -1.116 57.034 58.100 0.083 0.000 1.241 172 Y CB 0.682 39.145 38.460 0.005 0.000 1.235 172 Y HN 0.427 nan 8.280 nan 0.000 0.492 173 D N 0.750 121.241 120.400 0.151 0.000 2.262 173 D HA 0.068 4.729 4.640 0.036 0.000 0.212 173 D C -0.120 176.246 176.300 0.110 0.000 0.964 173 D CA 0.959 55.009 54.000 0.082 0.000 0.875 173 D CB 0.415 41.246 40.800 0.052 0.000 0.996 173 D HN 0.534 nan 8.370 nan 0.000 0.497 174 K N 0.311 120.774 120.400 0.104 0.000 2.385 174 K HA 0.612 4.954 4.320 0.036 0.000 0.248 174 K C -0.984 175.544 176.600 -0.119 0.000 0.955 174 K CA -0.646 55.622 56.287 -0.031 0.000 0.816 174 K CB 3.229 35.673 32.500 -0.093 0.000 1.250 174 K HN -0.099 nan 8.250 nan 0.000 0.434 175 I N 1.796 122.191 120.570 -0.292 0.000 2.619 175 I HA 0.431 4.622 4.170 0.036 0.000 0.292 175 I C -1.873 174.004 176.117 -0.400 0.000 1.100 175 I CA -0.740 60.367 61.300 -0.321 0.000 1.043 175 I CB 1.265 39.084 38.000 -0.303 0.000 1.239 175 I HN 0.575 nan 8.210 nan 0.000 0.420 176 Y N 6.068 126.361 120.300 -0.012 0.000 2.512 176 Y HA 0.424 4.994 4.550 0.034 0.000 0.348 176 Y C -1.180 174.730 175.900 0.017 0.000 0.990 176 Y CA -0.660 57.414 58.100 -0.043 0.000 1.033 176 Y CB 1.811 40.200 38.460 -0.118 0.000 1.259 176 Y HN 0.410 nan 8.280 nan 0.000 0.461 177 Y N 2.575 122.893 120.300 0.031 0.000 2.334 177 Y HA 0.676 5.245 4.550 0.033 0.000 0.336 177 Y C -1.416 174.408 175.900 -0.126 0.000 0.960 177 Y CA -1.942 56.134 58.100 -0.040 0.000 1.164 177 Y CB 0.829 39.273 38.460 -0.026 0.000 1.155 177 Y HN 0.337 nan 8.280 nan 0.000 0.478 178 V N 6.354 126.082 119.914 -0.310 0.000 2.328 178 V HA 0.548 4.689 4.120 0.036 0.000 0.278 178 V C 0.494 176.100 176.094 -0.813 0.000 1.021 178 V CA -0.543 61.378 62.300 -0.632 0.000 0.838 178 V CB 1.154 32.571 31.823 -0.677 0.000 0.999 178 V HN 0.984 nan 8.190 nan 0.000 0.447 179 G N 3.465 111.755 108.800 -0.851 0.000 2.319 179 G HA2 0.528 4.510 3.960 0.036 0.000 0.308 179 G HA3 0.528 4.510 3.960 0.036 0.000 0.308 179 G C -0.483 174.231 174.900 -0.311 0.000 1.117 179 G CA -0.312 44.439 45.100 -0.581 0.000 0.903 179 G HN 0.727 nan 8.290 nan 0.000 0.436 180 E N 1.489 121.588 120.200 -0.168 0.000 2.197 180 E HA 0.445 4.816 4.350 0.036 0.000 0.281 180 E C -0.692 175.881 176.600 -0.046 0.000 0.995 180 E CA -0.668 55.769 56.400 0.061 0.000 0.808 180 E CB 1.216 31.088 29.700 0.287 0.000 1.093 180 E HN 0.347 nan 8.360 nan 0.000 0.394 181 Q N 3.450 123.164 119.800 -0.144 0.000 2.321 181 Q HA 0.209 4.571 4.340 0.036 0.000 0.270 181 Q C -1.840 173.897 176.000 -0.439 0.000 1.032 181 Q CA -0.829 54.750 55.803 -0.372 0.000 0.784 181 Q CB 1.395 29.723 28.738 -0.683 0.000 1.264 181 Q HN 0.563 nan 8.270 nan 0.000 0.448 182 D N 3.319 123.525 120.400 -0.323 0.000 2.280 182 D HA 0.298 4.959 4.640 0.036 0.000 0.243 182 D C -0.837 175.304 176.300 -0.265 0.000 1.129 182 D CA -0.157 53.691 54.000 -0.254 0.000 0.848 182 D CB 0.437 41.178 40.800 -0.099 0.000 1.107 182 D HN 0.220 nan 8.370 nan 0.000 0.471 183 F N 1.123 120.942 119.950 -0.219 0.000 2.480 183 F HA 0.319 4.870 4.527 0.039 0.000 0.329 183 F C -0.344 175.263 175.800 -0.322 0.000 1.091 183 F CA -1.077 56.851 58.000 -0.120 0.000 0.972 183 F CB 1.522 40.457 39.000 -0.108 0.000 1.150 183 F HN 0.200 nan 8.300 nan 0.000 0.467 184 Y N 1.995 122.481 120.300 0.309 0.000 2.747 184 Y HA 0.427 4.997 4.550 0.033 0.000 0.362 184 Y C -0.361 175.663 175.900 0.207 0.000 1.026 184 Y CA -0.998 57.237 58.100 0.224 0.000 1.135 184 Y CB 0.507 39.075 38.460 0.180 0.000 1.175 184 Y HN 0.144 nan 8.280 nan 0.000 0.643 185 V N 4.086 124.156 119.914 0.260 0.000 2.479 185 V HA 0.136 4.278 4.120 0.036 0.000 0.281 185 V C -1.966 174.343 176.094 0.358 0.000 1.031 185 V CA -1.832 60.606 62.300 0.230 0.000 1.038 185 V CB 0.437 32.253 31.823 -0.011 0.000 0.981 185 V HN 0.381 nan 8.190 nan 0.000 0.478 186 P HA 0.176 nan 4.420 nan 0.000 0.267 186 P C -0.387 177.082 177.300 0.281 0.000 1.200 186 P CA 0.122 63.396 63.100 0.290 0.000 0.772 186 P CB 0.530 32.433 31.700 0.338 0.000 0.855 187 K N 1.718 122.223 120.400 0.175 0.000 2.385 187 K HA 0.305 4.647 4.320 0.036 0.000 0.248 187 K C -0.246 176.372 176.600 0.031 0.000 0.955 187 K CA -0.846 55.485 56.287 0.073 0.000 0.816 187 K CB 1.499 33.999 32.500 0.001 0.000 1.250 187 K HN 0.468 nan 8.250 nan 0.000 0.434 188 D N 0.102 120.493 120.400 -0.015 0.000 2.398 188 D HA -0.016 4.645 4.640 0.036 0.000 0.264 188 D C 0.731 177.014 176.300 -0.027 0.000 1.263 188 D CA -0.051 53.939 54.000 -0.017 0.000 1.037 188 D CB 0.453 41.234 40.800 -0.032 0.000 1.101 188 D HN 0.494 nan 8.370 nan 0.000 0.551 189 E N -1.064 119.121 120.200 -0.024 0.000 2.153 189 E HA -0.156 4.216 4.350 0.036 0.000 0.194 189 E C 1.774 178.352 176.600 -0.037 0.000 0.988 189 E CA 1.204 57.590 56.400 -0.024 0.000 0.811 189 E CB -0.169 29.519 29.700 -0.019 0.000 0.746 189 E HN 0.562 nan 8.360 nan 0.000 0.466 190 A N -0.372 122.419 122.820 -0.049 0.000 2.123 190 A HA 0.194 4.535 4.320 0.036 0.000 0.214 190 A C 1.712 179.242 177.584 -0.089 0.000 1.152 190 A CA 1.079 53.080 52.037 -0.060 0.000 0.728 190 A CB 0.133 19.098 19.000 -0.058 0.000 0.814 190 A HN 0.355 nan 8.150 nan 0.000 0.464 191 G N -0.950 107.781 108.800 -0.115 0.000 2.184 191 G HA2 -0.185 3.796 3.960 0.036 0.000 0.206 191 G HA3 -0.185 3.796 3.960 0.036 0.000 0.206 191 G C -0.227 174.470 174.900 -0.338 0.000 0.995 191 G CA -0.085 44.903 45.100 -0.186 0.000 0.651 191 G HN 0.425 nan 8.290 nan 0.000 0.511 192 N N 0.471 119.021 118.700 -0.250 0.000 2.520 192 N HA 0.384 5.145 4.740 0.036 0.000 0.273 192 N C -0.153 175.200 175.510 -0.261 0.000 1.155 192 N CA 0.057 52.944 53.050 -0.271 0.000 0.967 192 N CB 0.471 38.884 38.487 -0.124 0.000 1.092 192 N HN 0.180 nan 8.380 nan 0.000 0.457 193 Y N 1.089 121.399 120.300 0.017 0.000 2.411 193 Y HA 0.083 4.654 4.550 0.036 0.000 0.333 193 Y C 1.083 176.979 175.900 -0.006 0.000 1.186 193 Y CA 0.143 58.263 58.100 0.033 0.000 1.381 193 Y CB 0.461 38.954 38.460 0.055 0.000 1.273 193 Y HN 0.254 nan 8.280 nan 0.000 0.546 194 K N 2.210 122.708 120.400 0.164 0.000 2.090 194 K HA 0.415 4.756 4.320 0.036 0.000 0.250 194 K C -0.744 175.778 176.600 -0.129 0.000 1.004 194 K CA -0.642 55.618 56.287 -0.044 0.000 0.919 194 K CB 0.714 33.158 32.500 -0.094 0.000 1.045 194 K HN 0.492 nan 8.250 nan 0.000 0.471 195 K N 1.392 121.568 120.400 -0.374 0.000 2.371 195 K HA 0.406 4.747 4.320 0.036 0.000 0.251 195 K C -1.320 174.937 176.600 -0.571 0.000 0.934 195 K CA -0.772 55.352 56.287 -0.272 0.000 0.798 195 K CB 1.530 33.961 32.500 -0.116 0.000 1.204 195 K HN 0.353 nan 8.250 nan 0.000 0.427 196 Y N 0.101 120.503 120.300 0.170 0.000 2.570 196 Y HA 0.192 4.764 4.550 0.036 0.000 0.345 196 Y C 1.318 177.344 175.900 0.211 0.000 1.014 196 Y CA -0.834 57.359 58.100 0.156 0.000 1.063 196 Y CB 1.818 40.352 38.460 0.122 0.000 1.272 196 Y HN 0.655 nan 8.280 nan 0.000 0.477 197 E N 0.212 120.554 120.200 0.237 0.000 2.028 197 E HA -0.045 4.327 4.350 0.036 0.000 0.190 197 E C 0.024 176.646 176.600 0.037 0.000 0.984 197 E CA 1.476 57.968 56.400 0.154 0.000 0.800 197 E CB 0.283 30.039 29.700 0.092 0.000 0.758 197 E HN 0.733 nan 8.360 nan 0.000 0.448 198 T N -3.116 111.358 114.554 -0.134 0.000 2.930 198 T HA 0.281 4.653 4.350 0.036 0.000 0.290 198 T C -2.391 171.999 174.700 -0.518 0.000 1.052 198 T CA -1.964 59.931 62.100 -0.341 0.000 1.017 198 T CB 1.746 70.555 68.868 -0.098 0.000 1.137 198 T HN -0.290 nan 8.240 nan 0.000 0.511 199 P HA -0.014 nan 4.420 nan 0.000 0.216 199 P C 1.864 179.259 177.300 0.158 0.000 1.153 199 P CA 1.491 64.512 63.100 -0.132 0.000 0.858 199 P CB -0.408 31.250 31.700 -0.069 0.000 0.789 200 G N -0.222 108.645 108.800 0.111 0.000 2.450 200 G HA2 -0.298 3.684 3.960 0.036 0.000 0.220 200 G HA3 -0.298 3.684 3.960 0.036 0.000 0.220 200 G C 1.582 176.503 174.900 0.035 0.000 1.130 200 G CA 0.628 45.802 45.100 0.123 0.000 0.760 200 G HN 0.312 nan 8.290 nan 0.000 0.557 201 E N 0.307 120.507 120.200 -0.001 0.000 2.150 201 E HA 0.009 4.381 4.350 0.036 0.000 0.193 201 E C 2.678 179.165 176.600 -0.189 0.000 0.985 201 E CA 0.755 57.163 56.400 0.014 0.000 0.814 201 E CB -0.141 29.645 29.700 0.144 0.000 0.752 201 E HN 0.383 nan 8.360 nan 0.000 0.466 202 A N 0.153 122.698 122.820 -0.458 0.000 2.067 202 A HA -0.136 4.206 4.320 0.036 0.000 0.217 202 A C 1.816 179.101 177.584 -0.498 0.000 1.156 202 A CA 0.667 52.072 52.037 -1.054 0.000 0.683 202 A CB -0.624 17.924 19.000 -0.752 0.000 0.808 202 A HN 0.483 nan 8.150 nan 0.000 0.455 203 Y N 1.848 121.842 120.300 -0.509 0.000 2.030 203 Y HA -0.348 4.223 4.550 0.035 0.000 0.272 203 Y C 2.088 177.627 175.900 -0.602 0.000 1.185 203 Y CA 2.577 60.166 58.100 -0.851 0.000 1.120 203 Y CB -0.720 37.180 38.460 -0.933 0.000 0.955 203 Y HN 0.498 nan 8.280 nan 0.000 0.495 204 E N -0.150 119.651 120.200 -0.665 0.000 2.085 204 E HA -0.193 4.179 4.350 0.036 0.000 0.194 204 E C 1.822 178.152 176.600 -0.450 0.000 0.994 204 E CA 1.584 57.609 56.400 -0.626 0.000 0.801 204 E CB -0.370 29.148 29.700 -0.304 0.000 0.743 204 E HN 0.496 nan 8.360 nan 0.000 0.453 205 D N 0.166 120.382 120.400 -0.307 0.000 2.183 205 D HA -0.027 4.635 4.640 0.036 0.000 0.203 205 D C 1.877 178.089 176.300 -0.147 0.000 0.969 205 D CA 1.243 55.152 54.000 -0.151 0.000 0.842 205 D CB -0.282 40.520 40.800 0.005 0.000 0.957 205 D HN 0.216 nan 8.370 nan 0.000 0.484 206 A N 0.646 123.321 122.820 -0.241 0.000 1.883 206 A HA -0.158 4.183 4.320 0.036 0.000 0.217 206 A C 2.509 180.000 177.584 -0.154 0.000 1.186 206 A CA 1.312 53.281 52.037 -0.112 0.000 0.624 206 A CB -0.780 18.164 19.000 -0.094 0.000 0.822 206 A HN 0.146 nan 8.150 nan 0.000 0.444 207 V N 0.440 120.131 119.914 -0.371 0.000 2.343 207 V HA -0.263 3.878 4.120 0.036 0.000 0.247 207 V C 2.569 178.554 176.094 -0.183 0.000 1.051 207 V CA 2.342 64.460 62.300 -0.304 0.000 1.036 207 V CB -0.649 30.886 31.823 -0.479 0.000 0.654 207 V HN 0.696 nan 8.190 nan 0.000 0.451 208 K N 0.398 120.697 120.400 -0.169 0.000 2.097 208 K HA -0.171 4.170 4.320 0.036 0.000 0.206 208 K C 2.166 178.750 176.600 -0.027 0.000 1.049 208 K CA 1.585 57.819 56.287 -0.088 0.000 0.933 208 K CB -0.277 32.180 32.500 -0.072 0.000 0.717 208 K HN 0.419 nan 8.250 nan 0.000 0.442 209 A N 1.317 124.144 122.820 0.012 0.000 1.902 209 A HA -0.142 4.199 4.320 0.036 0.000 0.217 209 A C 2.134 179.777 177.584 0.099 0.000 1.181 209 A CA 1.575 53.676 52.037 0.107 0.000 0.623 209 A CB -0.427 18.686 19.000 0.189 0.000 0.818 209 A HN 0.350 nan 8.150 nan 0.000 0.443 210 M N -0.922 118.655 119.600 -0.038 0.000 2.213 210 M HA -0.140 4.361 4.480 0.036 0.000 0.263 210 M C 2.115 178.304 176.300 -0.185 0.000 1.062 210 M CA 1.327 56.451 55.300 -0.292 0.000 1.105 210 M CB -0.291 32.115 32.600 -0.323 0.000 1.385 210 M HN 0.346 nan 8.290 nan 0.000 0.417 211 R N -0.181 120.267 120.500 -0.086 0.000 2.285 211 R HA -0.070 4.291 4.340 0.036 0.000 0.213 211 R C 2.163 178.460 176.300 -0.006 0.000 1.068 211 R CA 1.622 57.692 56.100 -0.050 0.000 1.004 211 R CB -0.706 29.567 30.300 -0.045 0.000 0.873 211 R HN 0.505 nan 8.270 nan 0.000 0.467 212 T N -1.561 113.013 114.554 0.033 0.000 3.055 212 T HA -0.013 4.358 4.350 0.036 0.000 0.265 212 T C 1.013 175.769 174.700 0.094 0.000 1.111 212 T CA 0.251 62.392 62.100 0.067 0.000 1.118 212 T CB 0.057 68.986 68.868 0.100 0.000 0.909 212 T HN 0.094 nan 8.240 nan 0.000 0.501 213 L N 0.492 121.781 121.223 0.110 0.000 4.696 213 L HA -0.126 4.236 4.340 0.036 0.000 0.425 213 L C 0.095 177.135 176.870 0.283 0.000 1.115 213 L CA 1.135 56.073 54.840 0.163 0.000 0.996 213 L CB -2.931 39.179 42.059 0.085 0.000 2.077 213 L HN 0.493 nan 8.230 nan 0.000 0.792 214 T N 0.563 115.301 114.554 0.306 0.000 2.842 214 T HA 0.552 4.924 4.350 0.036 0.000 0.308 214 T C -2.208 172.555 174.700 0.106 0.000 1.041 214 T CA -1.192 61.015 62.100 0.179 0.000 0.964 214 T CB 1.846 70.776 68.868 0.103 0.000 0.972 214 T HN -0.116 nan 8.240 nan 0.000 0.460 215 P HA 0.141 nan 4.420 nan 0.000 0.269 215 P C 1.136 178.300 177.300 -0.228 0.000 1.215 215 P CA -0.293 62.444 63.100 -0.605 0.000 0.780 215 P CB 0.563 31.955 31.700 -0.514 0.000 0.898 216 T N -2.113 112.349 114.554 -0.154 0.000 3.044 216 T HA 0.084 4.456 4.350 0.036 0.000 0.255 216 T C 0.207 174.721 174.700 -0.310 0.000 1.073 216 T CA 0.700 62.758 62.100 -0.070 0.000 1.125 216 T CB -0.424 68.524 68.868 0.134 0.000 0.908 216 T HN 0.422 nan 8.240 nan 0.000 0.480 217 H N -0.535 118.472 119.070 -0.104 0.000 2.930 217 H HA 0.721 5.298 4.556 0.035 0.000 0.371 217 H C -1.277 174.000 175.328 -0.085 0.000 1.169 217 H CA -0.999 55.011 56.048 -0.063 0.000 1.157 217 H CB 1.772 31.543 29.762 0.015 0.000 1.789 217 H HN 0.134 nan 8.280 nan 0.000 0.547 218 I N 2.812 123.378 120.570 -0.006 0.000 2.500 218 I HA 0.426 4.618 4.170 0.036 0.000 0.286 218 I C -0.822 175.193 176.117 -0.170 0.000 1.063 218 I CA -0.935 60.296 61.300 -0.117 0.000 1.062 218 I CB 1.540 39.447 38.000 -0.155 0.000 1.223 218 I HN 0.378 nan 8.210 nan 0.000 0.435 219 V N 1.761 121.581 119.914 -0.156 0.000 3.102 219 V HA 0.648 4.789 4.120 0.036 0.000 0.312 219 V C -1.141 174.904 176.094 -0.082 0.000 1.135 219 V CA -0.787 61.402 62.300 -0.185 0.000 1.022 219 V CB 2.424 34.243 31.823 -0.007 0.000 1.056 219 V HN 0.335 nan 8.190 nan 0.000 0.436 220 F N 1.271 121.148 119.950 -0.122 0.000 2.422 220 F HA 0.575 5.122 4.527 0.034 0.000 0.333 220 F C 1.253 176.953 175.800 -0.166 0.000 1.095 220 F CA -0.865 57.034 58.000 -0.168 0.000 1.038 220 F CB 0.619 39.531 39.000 -0.146 0.000 1.156 220 F HN 0.934 nan 8.300 nan 0.000 0.483 221 N N 1.465 120.153 118.700 -0.019 0.000 2.721 221 N HA -0.236 4.525 4.740 0.036 0.000 0.249 221 N C 1.040 176.525 175.510 -0.041 0.000 1.072 221 N CA 0.663 53.660 53.050 -0.088 0.000 0.710 221 N CB -0.671 37.744 38.487 -0.120 0.000 0.993 221 N HN 1.164 nan 8.380 nan 0.000 0.547 222 G N -1.968 106.832 108.800 -0.000 0.000 2.184 222 G HA2 -0.077 3.904 3.960 0.036 0.000 0.264 222 G HA3 -0.077 3.904 3.960 0.036 0.000 0.264 222 G C 0.009 174.971 174.900 0.104 0.000 0.975 222 G CA 0.846 45.998 45.100 0.087 0.000 0.642 222 G HN 1.358 nan 8.290 nan 0.000 0.536 223 A N -1.542 121.298 122.820 0.034 0.000 2.605 223 A HA 0.747 5.088 4.320 0.036 0.000 0.294 223 A C -0.261 177.304 177.584 -0.032 0.000 1.062 223 A CA 0.078 52.111 52.037 -0.007 0.000 0.682 223 A CB 1.082 20.051 19.000 -0.051 0.000 1.278 223 A HN 1.411 nan 8.150 nan 0.000 0.410 224 V N 1.515 121.409 119.914 -0.032 0.000 2.599 224 V HA 0.418 4.559 4.120 0.036 0.000 0.300 224 V C 1.635 177.694 176.094 -0.059 0.000 1.034 224 V CA 1.887 64.155 62.300 -0.053 0.000 1.115 224 V CB 0.409 32.220 31.823 -0.019 0.000 0.934 224 V HN 2.452 nan 8.190 nan 0.000 0.485 225 G N 3.963 112.713 108.800 -0.085 0.000 2.148 225 G HA2 -0.246 3.736 3.960 0.036 0.000 0.254 225 G HA3 -0.246 3.736 3.960 0.036 0.000 0.254 225 G C 0.976 175.842 174.900 -0.057 0.000 0.981 225 G CA 0.518 45.574 45.100 -0.074 0.000 0.670 225 G HN 1.345 nan 8.290 nan 0.000 0.528 226 A N -0.472 122.307 122.820 -0.068 0.000 1.933 226 A HA 0.279 4.620 4.320 0.036 0.000 0.218 226 A C 1.849 179.385 177.584 -0.080 0.000 1.175 226 A CA 1.579 53.558 52.037 -0.096 0.000 0.628 226 A CB -0.140 18.806 19.000 -0.091 0.000 0.814 226 A HN 0.930 nan 8.150 nan 0.000 0.444 227 L N 1.258 122.452 121.223 -0.048 0.000 3.036 227 L HA 0.207 4.568 4.340 0.036 0.000 0.237 227 L C 0.240 177.076 176.870 -0.058 0.000 1.319 227 L CA -0.105 54.702 54.840 -0.055 0.000 1.112 227 L CB -0.459 41.555 42.059 -0.075 0.000 1.480 227 L HN 0.474 nan 8.230 nan 0.000 0.506 228 T N -4.689 109.852 114.554 -0.022 0.000 2.887 228 T HA 0.778 5.149 4.350 0.036 0.000 0.292 228 T C 0.719 175.457 174.700 0.063 0.000 1.087 228 T CA 0.012 62.076 62.100 -0.060 0.000 1.009 228 T CB 2.538 71.279 68.868 -0.212 0.000 1.203 228 T HN 0.286 nan 8.240 nan 0.000 0.518 229 G N 1.226 110.089 108.800 0.106 0.000 2.620 229 G HA2 -0.338 3.643 3.960 0.036 0.000 0.315 229 G HA3 -0.338 3.643 3.960 0.036 0.000 0.315 229 G C 0.634 175.538 174.900 0.006 0.000 1.179 229 G CA 0.746 45.894 45.100 0.080 0.000 0.971 229 G HN 0.858 nan 8.290 nan 0.000 0.544 230 D N 0.749 121.094 120.400 -0.091 0.000 2.363 230 D HA 0.011 4.672 4.640 0.036 0.000 0.220 230 D C 1.390 177.466 176.300 -0.374 0.000 0.994 230 D CA 0.620 54.486 54.000 -0.224 0.000 0.890 230 D CB -0.141 40.490 40.800 -0.282 0.000 0.906 230 D HN 0.569 nan 8.370 nan 0.000 0.530 231 H N -0.579 118.494 119.070 0.005 0.000 2.594 231 H HA 0.319 4.897 4.556 0.035 0.000 0.279 231 H C 0.636 175.907 175.328 -0.095 0.000 1.042 231 H CA -0.194 55.839 56.048 -0.025 0.000 1.177 231 H CB 0.384 30.127 29.762 -0.032 0.000 1.524 231 H HN -0.007 nan 8.280 nan 0.000 0.537 232 A N 1.582 124.398 122.820 -0.006 0.000 2.507 232 A HA 0.210 4.551 4.320 0.036 0.000 0.235 232 A C 0.618 178.050 177.584 -0.253 0.000 1.070 232 A CA -0.262 51.733 52.037 -0.070 0.000 0.768 232 A CB 0.143 19.171 19.000 0.046 0.000 1.011 232 A HN 0.324 nan 8.150 nan 0.000 0.502 233 L N 1.236 122.118 121.223 -0.567 0.000 2.417 233 L HA 0.407 4.768 4.340 0.036 0.000 0.268 233 L C 0.965 177.508 176.870 -0.546 0.000 1.158 233 L CA -0.151 54.096 54.840 -0.989 0.000 0.819 233 L CB 0.730 41.587 42.059 -2.003 0.000 1.112 233 L HN 0.895 nan 8.230 nan 0.000 0.458 234 T N -0.416 114.001 114.554 -0.229 0.000 2.887 234 T HA 0.881 5.252 4.350 0.036 0.000 0.288 234 T C -0.507 174.307 174.700 0.189 0.000 1.021 234 T CA -0.625 61.500 62.100 0.041 0.000 1.000 234 T CB 2.341 71.260 68.868 0.085 0.000 1.034 234 T HN 0.853 nan 8.240 nan 0.000 0.467 235 A N 0.902 123.756 122.820 0.057 0.000 2.564 235 A HA 0.961 5.302 4.320 0.036 0.000 0.291 235 A C -1.186 176.350 177.584 -0.080 0.000 1.102 235 A CA -0.750 51.290 52.037 0.005 0.000 0.660 235 A CB 0.874 19.791 19.000 -0.139 0.000 1.283 235 A HN 1.723 nan 8.150 nan 0.000 0.430 236 A N -0.128 122.673 122.820 -0.033 0.000 2.374 236 A HA 0.729 5.070 4.320 0.036 0.000 0.317 236 A C 0.115 177.721 177.584 0.035 0.000 1.094 236 A CA -0.022 52.015 52.037 -0.001 0.000 0.765 236 A CB 0.832 19.854 19.000 0.036 0.000 1.268 236 A HN 2.241 nan 8.150 nan 0.000 0.438 237 V N 0.644 120.594 119.914 0.062 0.000 2.644 237 V HA 0.450 4.591 4.120 0.036 0.000 0.305 237 V C 1.208 177.345 176.094 0.072 0.000 1.053 237 V CA 0.806 63.166 62.300 0.100 0.000 1.186 237 V CB -0.145 31.732 31.823 0.090 0.000 0.895 237 V HN 2.585 nan 8.190 nan 0.000 0.490 238 G N 2.495 111.333 108.800 0.063 0.000 2.213 238 G HA2 -0.191 3.790 3.960 0.036 0.000 0.226 238 G HA3 -0.191 3.790 3.960 0.036 0.000 0.226 238 G C 0.008 174.932 174.900 0.040 0.000 0.992 238 G CA 0.202 45.323 45.100 0.034 0.000 0.632 238 G HN 0.879 nan 8.290 nan 0.000 0.511 239 E N 0.636 120.881 120.200 0.076 0.000 2.283 239 E HA 0.526 4.898 4.350 0.036 0.000 0.278 239 E C 0.086 176.702 176.600 0.027 0.000 1.027 239 E CA -0.559 55.885 56.400 0.074 0.000 0.843 239 E CB 0.632 30.399 29.700 0.113 0.000 1.062 239 E HN 0.256 nan 8.360 nan 0.000 0.401 240 R N 1.387 121.865 120.500 -0.038 0.000 2.221 240 R HA 0.302 4.663 4.340 0.036 0.000 0.327 240 R C -0.874 175.255 176.300 -0.286 0.000 1.033 240 R CA -0.329 55.617 56.100 -0.256 0.000 0.887 240 R CB 0.981 31.191 30.300 -0.150 0.000 1.057 240 R HN 0.175 nan 8.270 nan 0.000 0.455 241 V N 4.719 124.416 119.914 -0.363 0.000 2.495 241 V HA 0.366 4.508 4.120 0.036 0.000 0.298 241 V C -0.831 175.092 176.094 -0.285 0.000 1.031 241 V CA -0.935 61.271 62.300 -0.156 0.000 0.871 241 V CB 1.794 33.716 31.823 0.165 0.000 0.988 241 V HN 0.513 nan 8.190 nan 0.000 0.432 242 L N 6.394 127.480 121.223 -0.228 0.000 2.287 242 L HA 0.646 5.008 4.340 0.036 0.000 0.287 242 L C -0.526 176.319 176.870 -0.042 0.000 1.022 242 L CA 0.112 54.847 54.840 -0.176 0.000 0.814 242 L CB 1.573 43.370 42.059 -0.436 0.000 1.217 242 L HN 0.457 nan 8.230 nan 0.000 0.420 243 V N 6.259 126.222 119.914 0.081 0.000 2.328 243 V HA 0.392 4.533 4.120 0.036 0.000 0.278 243 V C -0.103 176.110 176.094 0.197 0.000 1.021 243 V CA -0.684 61.702 62.300 0.144 0.000 0.838 243 V CB 1.541 33.431 31.823 0.113 0.000 0.999 243 V HN 0.506 nan 8.190 nan 0.000 0.447 244 V N 4.850 124.876 119.914 0.187 0.000 2.465 244 V HA 0.400 4.541 4.120 0.036 0.000 0.279 244 V C -0.313 175.996 176.094 0.360 0.000 1.045 244 V CA -0.369 62.071 62.300 0.232 0.000 0.938 244 V CB 1.249 33.133 31.823 0.103 0.000 0.986 244 V HN 0.946 nan 8.190 nan 0.000 0.467 245 H N 2.609 121.834 119.070 0.259 0.000 2.667 245 H HA 0.673 5.256 4.556 0.044 0.000 0.353 245 H C -0.358 175.090 175.328 0.200 0.000 1.072 245 H CA -0.247 55.935 56.048 0.223 0.000 1.214 245 H CB 1.652 31.577 29.762 0.271 0.000 1.600 245 H HN 0.775 nan 8.280 nan 0.000 0.527 246 S N 4.560 120.463 115.700 0.339 0.000 2.548 246 S HA 0.413 4.904 4.470 0.036 0.000 0.286 246 S C -1.179 173.539 174.600 0.196 0.000 1.098 246 S CA -0.991 57.362 58.200 0.256 0.000 0.930 246 S CB 2.385 65.711 63.200 0.209 0.000 1.070 246 S HN 0.603 nan 8.310 nan 0.000 0.480 247 Q N 1.062 120.950 119.800 0.146 0.000 2.444 247 Q HA 0.520 4.881 4.340 0.036 0.000 0.251 247 Q C 0.174 176.206 176.000 0.053 0.000 0.939 247 Q CA -0.384 55.476 55.803 0.095 0.000 0.740 247 Q CB 1.548 30.357 28.738 0.117 0.000 1.308 247 Q HN 0.981 nan 8.270 nan 0.000 0.461 248 A N 3.129 125.953 122.820 0.006 0.000 2.167 248 A HA -0.034 4.308 4.320 0.036 0.000 0.214 248 A C 1.198 178.756 177.584 -0.043 0.000 1.151 248 A CA 1.505 53.523 52.037 -0.033 0.000 0.735 248 A CB 0.159 19.104 19.000 -0.093 0.000 0.802 248 A HN 0.627 nan 8.150 nan 0.000 0.467 249 N N -2.025 116.673 118.700 -0.002 0.000 2.149 249 N HA 0.155 4.917 4.740 0.036 0.000 0.229 249 N C 0.132 175.672 175.510 0.050 0.000 1.284 249 N CA 0.012 53.071 53.050 0.016 0.000 0.864 249 N CB 0.594 39.102 38.487 0.036 0.000 1.169 249 N HN 0.304 nan 8.380 nan 0.000 0.478 250 R N 0.185 120.718 120.500 0.056 0.000 2.698 250 R HA 0.279 4.641 4.340 0.036 0.000 0.275 250 R C -1.517 174.814 176.300 0.051 0.000 1.001 250 R CA -0.653 55.485 56.100 0.062 0.000 0.896 250 R CB 1.040 31.387 30.300 0.079 0.000 1.218 250 R HN 0.049 nan 8.270 nan 0.000 0.462 251 D N 1.028 121.453 120.400 0.042 0.000 2.399 251 D HA 0.130 4.792 4.640 0.036 0.000 0.241 251 D C -0.168 176.140 176.300 0.014 0.000 1.133 251 D CA 0.715 54.732 54.000 0.029 0.000 0.890 251 D CB 1.599 42.412 40.800 0.021 0.000 1.201 251 D HN 0.380 nan 8.370 nan 0.000 0.432 252 T N -0.219 114.330 114.554 -0.009 0.000 2.864 252 T HA 0.572 4.944 4.350 0.036 0.000 0.299 252 T C -1.419 173.204 174.700 -0.130 0.000 1.166 252 T CA -0.993 61.076 62.100 -0.051 0.000 1.007 252 T CB 1.052 69.912 68.868 -0.013 0.000 1.219 252 T HN 0.492 nan 8.240 nan 0.000 0.506 253 R N 2.105 122.486 120.500 -0.198 0.000 2.629 253 R HA 0.394 4.755 4.340 0.036 0.000 0.275 253 R C -3.219 172.799 176.300 -0.468 0.000 1.719 253 R CA -1.788 54.137 56.100 -0.292 0.000 1.472 253 R CB 0.705 30.904 30.300 -0.168 0.000 1.237 253 R HN 0.326 nan 8.270 nan 0.000 0.589 254 P HA 0.038 nan 4.420 nan 0.000 0.269 254 P C -1.019 175.640 177.300 -1.067 0.000 1.215 254 P CA 0.132 62.653 63.100 -0.965 0.000 0.780 254 P CB 0.437 31.515 31.700 -1.037 0.000 0.898 255 H N 1.160 119.758 119.070 -0.787 0.000 3.087 255 H HA 0.482 5.056 4.556 0.032 0.000 0.348 255 H C -1.888 173.347 175.328 -0.153 0.000 1.092 255 H CA -0.827 54.944 56.048 -0.461 0.000 1.285 255 H CB 0.639 30.306 29.762 -0.157 0.000 1.875 255 H HN 0.163 nan 8.280 nan 0.000 0.512 256 L N 6.704 127.615 121.223 -0.520 0.000 2.259 256 L HA 0.417 4.778 4.340 0.036 0.000 0.288 256 L C -0.852 175.744 176.870 -0.457 0.000 1.051 256 L CA -0.203 54.522 54.840 -0.191 0.000 0.824 256 L CB -0.137 41.845 42.059 -0.128 0.000 1.206 256 L HN 0.654 nan 8.230 nan 0.000 0.429 257 I N 6.513 127.047 120.570 -0.060 0.000 2.581 257 I HA 0.240 4.431 4.170 0.036 0.000 0.285 257 I C 1.385 177.576 176.117 0.122 0.000 1.129 257 I CA 0.825 62.196 61.300 0.120 0.000 1.397 257 I CB -0.028 38.136 38.000 0.273 0.000 1.399 257 I HN 0.919 nan 8.210 nan 0.000 0.537 258 G N 4.058 112.890 108.800 0.054 0.000 2.176 258 G HA2 -0.131 3.851 3.960 0.036 0.000 0.232 258 G HA3 -0.131 3.851 3.960 0.036 0.000 0.232 258 G C 0.197 175.197 174.900 0.167 0.000 0.986 258 G CA -0.252 44.873 45.100 0.043 0.000 0.643 258 G HN 1.021 nan 8.290 nan 0.000 0.522 259 G N -1.515 107.239 108.800 -0.076 0.000 2.975 259 G HA2 0.785 4.767 3.960 0.036 0.000 0.291 259 G HA3 0.785 4.767 3.960 0.036 0.000 0.291 259 G C -1.131 173.196 174.900 -0.955 0.000 1.334 259 G CA -0.352 44.513 45.100 -0.392 0.000 0.843 259 G HN 0.542 nan 8.290 nan 0.000 0.548 260 H N -2.299 116.298 119.070 -0.789 0.000 2.960 260 H HA 0.596 5.171 4.556 0.032 0.000 0.338 260 H C 0.078 175.148 175.328 -0.430 0.000 1.261 260 H CA -0.062 55.770 56.048 -0.360 0.000 1.136 260 H CB 1.945 31.644 29.762 -0.104 0.000 1.875 260 H HN 0.782 nan 8.280 nan 0.000 0.550 261 G N 0.289 109.097 108.800 0.012 0.000 2.607 261 G HA2 0.130 4.112 3.960 0.036 0.000 0.332 261 G HA3 0.130 4.112 3.960 0.036 0.000 0.332 261 G C -0.192 174.640 174.900 -0.114 0.000 1.046 261 G CA -0.420 44.560 45.100 -0.199 0.000 1.099 261 G HN 0.579 nan 8.290 nan 0.000 0.451 262 D N 1.170 121.585 120.400 0.025 0.000 2.123 262 D HA -0.073 4.588 4.640 0.036 0.000 0.196 262 D C -0.117 175.824 176.300 -0.598 0.000 0.992 262 D CA 1.614 55.489 54.000 -0.209 0.000 0.833 262 D CB 0.106 40.829 40.800 -0.128 0.000 0.954 262 D HN 0.503 nan 8.370 nan 0.000 0.455 263 Y N -0.892 119.344 120.300 -0.106 0.000 2.373 263 Y HA 0.477 5.045 4.550 0.030 0.000 0.336 263 Y C -0.406 175.229 175.900 -0.440 0.000 0.979 263 Y CA -0.894 56.996 58.100 -0.350 0.000 1.080 263 Y CB 2.333 40.534 38.460 -0.432 0.000 1.190 263 Y HN -0.411 nan 8.280 nan 0.000 0.446 264 V N 2.634 122.255 119.914 -0.487 0.000 2.686 264 V HA 0.301 4.443 4.120 0.036 0.000 0.306 264 V C -1.214 174.601 176.094 -0.464 0.000 1.065 264 V CA -1.132 60.872 62.300 -0.492 0.000 0.894 264 V CB 2.111 33.490 31.823 -0.739 0.000 1.004 264 V HN 0.775 nan 8.190 nan 0.000 0.424 265 W N 3.769 125.025 121.300 -0.074 0.000 2.296 265 W HA 0.416 5.097 4.660 0.034 0.000 0.333 265 W C 0.937 177.424 176.519 -0.052 0.000 0.931 265 W CA -0.361 56.975 57.345 -0.015 0.000 1.538 265 W CB 1.423 30.928 29.460 0.075 0.000 1.417 265 W HN 0.835 nan 8.180 nan 0.000 0.380 266 A N 1.991 124.864 122.820 0.088 0.000 1.908 266 A HA -0.203 4.138 4.320 0.036 0.000 0.218 266 A C 1.930 179.600 177.584 0.144 0.000 1.181 266 A CA 2.453 54.578 52.037 0.146 0.000 0.627 266 A CB -0.625 18.475 19.000 0.166 0.000 0.818 266 A HN 0.453 nan 8.150 nan 0.000 0.445 267 T N -4.093 110.519 114.554 0.097 0.000 3.163 267 T HA 0.417 4.789 4.350 0.036 0.000 0.252 267 T C 1.176 175.848 174.700 -0.047 0.000 1.056 267 T CA 0.920 63.045 62.100 0.042 0.000 0.947 267 T CB -0.237 68.652 68.868 0.034 0.000 1.016 267 T HN 1.694 nan 8.240 nan 0.000 0.554 268 G N 2.108 110.897 108.800 -0.018 0.000 2.283 268 G HA2 -0.235 3.746 3.960 0.036 0.000 0.280 268 G HA3 -0.235 3.746 3.960 0.036 0.000 0.280 268 G C -0.192 174.327 174.900 -0.636 0.000 1.029 268 G CA -0.049 44.911 45.100 -0.234 0.000 0.840 268 G HN 0.564 nan 8.290 nan 0.000 0.505 269 K N -0.110 120.050 120.400 -0.399 0.000 2.425 269 K HA 0.461 4.802 4.320 0.036 0.000 0.259 269 K C 0.657 177.084 176.600 -0.289 0.000 0.978 269 K CA -1.236 54.769 56.287 -0.471 0.000 0.883 269 K CB 0.660 33.027 32.500 -0.222 0.000 1.110 269 K HN -0.002 nan 8.250 nan 0.000 0.436 270 F N 1.021 120.800 119.950 -0.284 0.000 2.494 270 F HA -0.026 4.523 4.527 0.036 0.000 0.298 270 F C 1.808 177.577 175.800 -0.051 0.000 1.106 270 F CA 0.647 58.437 58.000 -0.349 0.000 1.452 270 F CB -0.394 38.322 39.000 -0.473 0.000 1.085 270 F HN 0.330 nan 8.300 nan 0.000 0.569 271 R N 0.092 120.669 120.500 0.129 0.000 2.280 271 R HA -0.017 4.345 4.340 0.036 0.000 0.207 271 R C 0.228 176.624 176.300 0.161 0.000 1.043 271 R CA 0.326 56.503 56.100 0.129 0.000 1.006 271 R CB -0.320 30.032 30.300 0.086 0.000 0.885 271 R HN 0.233 nan 8.270 nan 0.000 0.467 272 N N 1.671 120.502 118.700 0.218 0.000 2.509 272 N HA 0.203 4.964 4.740 0.036 0.000 0.287 272 N C -2.443 173.253 175.510 0.310 0.000 1.121 272 N CA -1.408 51.774 53.050 0.220 0.000 0.977 272 N CB 1.014 39.617 38.487 0.194 0.000 1.167 272 N HN -0.044 nan 8.380 nan 0.000 0.476 273 P HA 0.234 nan 4.420 nan 0.000 0.278 273 P C -2.538 174.689 177.300 -0.123 0.000 1.238 273 P CA -1.002 62.150 63.100 0.087 0.000 0.794 273 P CB 0.216 31.932 31.700 0.027 0.000 0.955 274 P HA 0.151 nan 4.420 nan 0.000 0.274 274 P C -0.504 176.555 177.300 -0.400 0.000 1.246 274 P CA 0.054 62.643 63.100 -0.852 0.000 0.795 274 P CB 0.811 31.766 31.700 -1.242 0.000 1.006 275 D N 0.953 121.128 120.400 -0.376 0.000 2.210 275 D HA 0.329 4.990 4.640 0.036 0.000 0.249 275 D C 0.197 176.347 176.300 -0.249 0.000 1.078 275 D CA -0.138 53.727 54.000 -0.225 0.000 0.875 275 D CB 1.140 41.846 40.800 -0.157 0.000 1.175 275 D HN 0.232 nan 8.370 nan 0.000 0.440 276 L N 1.497 122.600 121.223 -0.200 0.000 2.360 276 L HA 0.210 4.572 4.340 0.036 0.000 0.271 276 L C 0.532 177.289 176.870 -0.188 0.000 1.057 276 L CA -0.737 53.952 54.840 -0.251 0.000 0.803 276 L CB 0.812 42.737 42.059 -0.224 0.000 1.207 276 L HN 0.315 nan 8.230 nan 0.000 0.445 277 D N 0.237 120.510 120.400 -0.211 0.000 2.837 277 D HA -0.151 4.510 4.640 0.036 0.000 0.230 277 D C 0.043 176.352 176.300 0.014 0.000 1.152 277 D CA 0.831 54.761 54.000 -0.116 0.000 0.736 277 D CB -0.664 40.056 40.800 -0.134 0.000 1.084 277 D HN 0.489 nan 8.370 nan 0.000 0.429 278 Q N 0.193 120.011 119.800 0.029 0.000 2.364 278 Q HA 0.056 4.418 4.340 0.036 0.000 0.267 278 Q C 1.799 178.004 176.000 0.342 0.000 0.999 278 Q CA 0.439 56.348 55.803 0.177 0.000 0.886 278 Q CB 0.734 29.599 28.738 0.213 0.000 1.243 278 Q HN 0.604 nan 8.270 nan 0.000 0.415 279 E N 0.733 121.121 120.200 0.314 0.000 2.127 279 E HA 0.051 4.422 4.350 0.036 0.000 0.191 279 E C -0.268 176.548 176.600 0.360 0.000 0.964 279 E CA 0.568 57.151 56.400 0.305 0.000 0.832 279 E CB 0.437 30.251 29.700 0.190 0.000 0.790 279 E HN 0.410 nan 8.360 nan 0.000 0.465 280 T N 0.436 115.133 114.554 0.238 0.000 2.923 280 T HA 0.470 4.841 4.350 0.036 0.000 0.311 280 T C -1.828 172.975 174.700 0.172 0.000 1.183 280 T CA -0.815 61.278 62.100 -0.010 0.000 1.020 280 T CB 1.285 70.036 68.868 -0.194 0.000 1.165 280 T HN 0.397 nan 8.240 nan 0.000 0.482 281 W N 1.754 123.051 121.300 -0.004 0.000 3.033 281 W HA 0.810 5.471 4.660 0.002 0.000 0.336 281 W C -1.655 174.848 176.519 -0.026 0.000 1.173 281 W CA -1.317 56.020 57.345 -0.012 0.000 1.185 281 W CB 0.954 30.414 29.460 0.001 0.000 1.425 281 W HN 0.454 nan 8.180 nan 0.000 0.536 282 L N 4.098 125.410 121.223 0.148 0.000 2.264 282 L HA 0.547 4.908 4.340 0.036 0.000 0.289 282 L C -0.912 176.023 176.870 0.108 0.000 1.044 282 L CA -0.958 53.915 54.840 0.055 0.000 0.807 282 L CB 0.744 42.827 42.059 0.039 0.000 1.192 282 L HN 0.695 nan 8.230 nan 0.000 0.425 283 I N 7.791 128.396 120.570 0.059 0.000 2.330 283 I HA 0.280 4.471 4.170 0.036 0.000 0.286 283 I C -2.052 174.101 176.117 0.059 0.000 1.025 283 I CA -1.863 59.489 61.300 0.087 0.000 1.197 283 I CB 1.700 39.745 38.000 0.074 0.000 1.358 283 I HN 0.448 nan 8.210 nan 0.000 0.467 284 P HA 0.052 nan 4.420 nan 0.000 0.269 284 P C 0.274 177.615 177.300 0.068 0.000 1.209 284 P CA -0.201 62.934 63.100 0.058 0.000 0.776 284 P CB 0.539 32.274 31.700 0.058 0.000 0.876 285 G N 1.238 110.075 108.800 0.061 0.000 2.305 285 G HA2 0.318 4.299 3.960 0.036 0.000 0.243 285 G HA3 0.318 4.299 3.960 0.036 0.000 0.243 285 G C 0.849 175.801 174.900 0.086 0.000 1.288 285 G CA 0.321 45.460 45.100 0.066 0.000 0.901 285 G HN 0.908 nan 8.290 nan 0.000 0.516 286 G N 0.973 109.836 108.800 0.105 0.000 2.164 286 G HA2 0.014 3.996 3.960 0.036 0.000 0.212 286 G HA3 0.014 3.996 3.960 0.036 0.000 0.212 286 G C 0.154 175.199 174.900 0.241 0.000 1.031 286 G CA 0.315 45.534 45.100 0.197 0.000 0.730 286 G HN 1.325 nan 8.290 nan 0.000 0.501 287 T N -0.969 113.678 114.554 0.154 0.000 2.868 287 T HA 0.823 5.194 4.350 0.036 0.000 0.306 287 T C -0.340 174.418 174.700 0.096 0.000 1.224 287 T CA 0.140 62.321 62.100 0.134 0.000 1.012 287 T CB 2.109 71.036 68.868 0.098 0.000 1.221 287 T HN 1.635 nan 8.240 nan 0.000 0.499 288 A N 0.695 123.544 122.820 0.049 0.000 2.355 288 A HA 0.939 5.280 4.320 0.036 0.000 0.317 288 A C 0.115 177.718 177.584 0.032 0.000 1.094 288 A CA -0.544 51.526 52.037 0.054 0.000 0.764 288 A CB 1.336 20.329 19.000 -0.010 0.000 1.230 288 A HN 1.132 nan 8.150 nan 0.000 0.448 289 G N -0.379 108.504 108.800 0.137 0.000 2.600 289 G HA2 0.824 4.805 3.960 0.036 0.000 0.303 289 G HA3 0.824 4.805 3.960 0.036 0.000 0.303 289 G C -0.717 174.319 174.900 0.226 0.000 1.253 289 G CA -0.132 45.070 45.100 0.170 0.000 0.974 289 G HN 1.741 nan 8.290 nan 0.000 0.483 290 A N -0.863 122.116 122.820 0.265 0.000 2.455 290 A HA 0.906 5.248 4.320 0.036 0.000 0.300 290 A C -0.391 177.368 177.584 0.292 0.000 1.040 290 A CA -0.028 52.195 52.037 0.311 0.000 0.697 290 A CB 1.600 20.816 19.000 0.361 0.000 1.265 290 A HN 2.067 nan 8.150 nan 0.000 0.407 291 A N 1.188 124.122 122.820 0.191 0.000 2.386 291 A HA 0.819 5.160 4.320 0.036 0.000 0.311 291 A C -1.357 176.352 177.584 0.209 0.000 1.068 291 A CA -0.424 51.616 52.037 0.005 0.000 0.743 291 A CB 0.952 19.758 19.000 -0.324 0.000 1.258 291 A HN 1.505 nan 8.150 nan 0.000 0.429 292 F N 2.048 122.059 119.950 0.102 0.000 2.482 292 F HA 0.698 5.245 4.527 0.033 0.000 0.331 292 F C -1.305 174.596 175.800 0.169 0.000 1.115 292 F CA -0.682 57.428 58.000 0.184 0.000 0.955 292 F CB 1.427 40.616 39.000 0.316 0.000 1.136 292 F HN 0.598 nan 8.300 nan 0.000 0.452 293 Y N 3.372 123.564 120.300 -0.180 0.000 2.504 293 Y HA 0.496 5.068 4.550 0.037 0.000 0.344 293 Y C -1.089 174.574 175.900 -0.395 0.000 1.023 293 Y CA -1.041 56.911 58.100 -0.246 0.000 1.020 293 Y CB 2.080 40.266 38.460 -0.456 0.000 1.282 293 Y HN 0.543 nan 8.280 nan 0.000 0.454 294 T N 6.815 120.895 114.554 -0.790 0.000 2.756 294 T HA 0.379 4.750 4.350 0.036 0.000 0.290 294 T C -0.717 173.383 174.700 -1.000 0.000 0.985 294 T CA -0.296 61.428 62.100 -0.627 0.000 0.955 294 T CB -0.267 68.451 68.868 -0.250 0.000 0.930 294 T HN 0.344 nan 8.240 nan 0.000 0.451 295 F N 2.432 122.061 119.950 -0.535 0.000 2.578 295 F HA 0.213 4.764 4.527 0.039 0.000 0.376 295 F C 1.759 177.423 175.800 -0.226 0.000 1.085 295 F CA -0.036 57.730 58.000 -0.390 0.000 1.260 295 F CB 0.618 39.493 39.000 -0.208 0.000 1.095 295 F HN 0.478 nan 8.300 nan 0.000 0.573 296 R N 0.445 120.968 120.500 0.038 0.000 2.419 296 R HA 0.183 4.544 4.340 0.036 0.000 0.235 296 R C -0.284 176.049 176.300 0.055 0.000 0.899 296 R CA 0.055 56.166 56.100 0.019 0.000 1.048 296 R CB 0.568 30.842 30.300 -0.043 0.000 1.182 296 R HN 0.535 nan 8.270 nan 0.000 0.544 297 Q N 0.451 120.372 119.800 0.202 0.000 2.397 297 Q HA 0.411 4.772 4.340 0.036 0.000 0.275 297 Q C -2.676 173.548 176.000 0.373 0.000 1.090 297 Q CA -2.080 53.808 55.803 0.142 0.000 0.809 297 Q CB 2.892 31.625 28.738 -0.008 0.000 1.362 297 Q HN -0.059 nan 8.270 nan 0.000 0.431 298 P HA 0.590 nan 4.420 nan 0.000 0.280 298 P C -0.079 177.459 177.300 0.396 0.000 1.272 298 P CA 0.157 63.462 63.100 0.342 0.000 0.819 298 P CB 1.346 33.208 31.700 0.271 0.000 1.122 299 G N -1.392 107.582 108.800 0.289 0.000 2.331 299 G HA2 0.009 3.990 3.960 0.036 0.000 0.479 299 G HA3 0.009 3.990 3.960 0.036 0.000 0.479 299 G C -1.395 173.626 174.900 0.202 0.000 1.262 299 G CA -0.624 44.588 45.100 0.187 0.000 1.029 299 G HN 0.436 nan 8.290 nan 0.000 0.487 300 V N 0.489 120.447 119.914 0.073 0.000 2.567 300 V HA 0.671 4.813 4.120 0.036 0.000 0.289 300 V C -0.478 175.648 176.094 0.054 0.000 1.049 300 V CA -0.159 62.192 62.300 0.085 0.000 0.969 300 V CB 1.159 32.928 31.823 -0.089 0.000 0.995 300 V HN 0.637 nan 8.190 nan 0.000 0.471 301 Y N 1.431 121.814 120.300 0.138 0.000 2.477 301 Y HA 0.701 5.272 4.550 0.035 0.000 0.347 301 Y C 0.267 176.328 175.900 0.268 0.000 0.981 301 Y CA -0.782 57.450 58.100 0.219 0.000 1.033 301 Y CB 2.008 40.655 38.460 0.312 0.000 1.245 301 Y HN 0.681 nan 8.280 nan 0.000 0.455 302 A N 2.678 125.748 122.820 0.416 0.000 2.276 302 A HA 0.514 4.855 4.320 0.036 0.000 0.316 302 A C -1.884 175.995 177.584 0.491 0.000 1.229 302 A CA -0.501 51.827 52.037 0.486 0.000 0.851 302 A CB 0.064 19.320 19.000 0.427 0.000 1.165 302 A HN 0.653 nan 8.150 nan 0.000 0.513 303 Y N 3.646 124.179 120.300 0.389 0.000 2.335 303 Y HA 0.508 5.078 4.550 0.033 0.000 0.339 303 Y C -0.135 175.951 175.900 0.310 0.000 0.987 303 Y CA -0.656 57.637 58.100 0.322 0.000 1.140 303 Y CB 1.269 39.954 38.460 0.375 0.000 1.173 303 Y HN 0.808 nan 8.280 nan 0.000 0.486 304 V N 3.448 123.298 119.914 -0.107 0.000 3.130 304 V HA 0.555 4.696 4.120 0.036 0.000 0.310 304 V C -0.922 175.066 176.094 -0.177 0.000 1.158 304 V CA -1.241 60.991 62.300 -0.114 0.000 1.029 304 V CB 1.978 33.676 31.823 -0.208 0.000 1.057 304 V HN 0.813 nan 8.190 nan 0.000 0.436 305 N N 1.277 119.908 118.700 -0.116 0.000 2.430 305 N HA 0.162 4.923 4.740 0.036 0.000 0.265 305 N C 0.548 175.966 175.510 -0.153 0.000 1.100 305 N CA 0.054 53.038 53.050 -0.110 0.000 0.961 305 N CB 0.478 38.926 38.487 -0.066 0.000 1.075 305 N HN 0.948 nan 8.380 nan 0.000 0.478 306 H N 2.903 121.855 119.070 -0.197 0.000 2.562 306 H HA -0.017 4.562 4.556 0.039 0.000 0.272 306 H C -0.353 174.900 175.328 -0.125 0.000 1.019 306 H CA 0.363 56.310 56.048 -0.169 0.000 1.160 306 H CB -0.046 29.581 29.762 -0.225 0.000 1.334 306 H HN 0.646 nan 8.280 nan 0.000 0.611 307 N N 0.722 119.406 118.700 -0.027 0.000 2.402 307 N HA 0.017 4.778 4.740 0.036 0.000 0.252 307 N C 1.075 176.532 175.510 -0.089 0.000 1.118 307 N CA -0.274 52.761 53.050 -0.025 0.000 0.945 307 N CB 0.471 38.935 38.487 -0.037 0.000 1.147 307 N HN 0.146 nan 8.380 nan 0.000 0.495 308 L N 3.712 124.892 121.223 -0.073 0.000 2.265 308 L HA -0.146 4.216 4.340 0.036 0.000 0.215 308 L C 1.759 178.642 176.870 0.022 0.000 1.117 308 L CA 0.797 55.613 54.840 -0.040 0.000 0.782 308 L CB -0.271 41.823 42.059 0.059 0.000 0.914 308 L HN 0.719 nan 8.230 nan 0.000 0.441 309 I N -0.327 120.239 120.570 -0.005 0.000 2.202 309 I HA -0.230 3.961 4.170 0.036 0.000 0.242 309 I C 2.393 178.470 176.117 -0.068 0.000 1.091 309 I CA 1.290 62.584 61.300 -0.010 0.000 1.368 309 I CB -0.294 37.698 38.000 -0.014 0.000 1.058 309 I HN 0.265 nan 8.210 nan 0.000 0.410 310 E N 1.098 121.237 120.200 -0.102 0.000 2.110 310 E HA -0.186 4.185 4.350 0.036 0.000 0.193 310 E C 2.324 178.776 176.600 -0.246 0.000 0.988 310 E CA 1.246 57.558 56.400 -0.148 0.000 0.804 310 E CB -0.143 29.479 29.700 -0.129 0.000 0.745 310 E HN 0.516 nan 8.360 nan 0.000 0.458 311 A N 0.821 123.446 122.820 -0.326 0.000 1.832 311 A HA -0.125 4.216 4.320 0.036 0.000 0.214 311 A C 1.776 178.959 177.584 -0.667 0.000 1.200 311 A CA 1.195 52.875 52.037 -0.596 0.000 0.610 311 A CB -0.621 17.882 19.000 -0.828 0.000 0.842 311 A HN 0.171 nan 8.150 nan 0.000 0.444 312 F N -0.345 119.532 119.950 -0.123 0.000 2.569 312 F HA 0.123 4.671 4.527 0.036 0.000 0.295 312 F C 2.314 178.065 175.800 -0.082 0.000 1.115 312 F CA 0.883 58.828 58.000 -0.093 0.000 1.450 312 F CB 0.140 39.095 39.000 -0.076 0.000 1.107 312 F HN 0.171 nan 8.300 nan 0.000 0.563 313 E N -0.531 119.693 120.200 0.040 0.000 2.206 313 E HA 0.117 4.488 4.350 0.036 0.000 0.195 313 E C 1.961 178.523 176.600 -0.062 0.000 0.935 313 E CA 0.555 56.955 56.400 0.000 0.000 0.875 313 E CB -0.228 29.469 29.700 -0.005 0.000 0.841 313 E HN 0.261 nan 8.360 nan 0.000 0.477 314 L N -0.653 120.505 121.223 -0.109 0.000 2.477 314 L HA 0.263 4.625 4.340 0.036 0.000 0.220 314 L C 1.484 178.267 176.870 -0.146 0.000 1.106 314 L CA 1.157 55.912 54.840 -0.140 0.000 0.851 314 L CB 0.266 42.240 42.059 -0.143 0.000 0.994 314 L HN 0.319 nan 8.230 nan 0.000 0.462 315 G N -1.462 107.218 108.800 -0.200 0.000 2.205 315 G HA2 -0.150 3.831 3.960 0.036 0.000 0.180 315 G HA3 -0.150 3.831 3.960 0.036 0.000 0.180 315 G C 0.641 175.271 174.900 -0.451 0.000 1.004 315 G CA -0.137 44.821 45.100 -0.236 0.000 0.670 315 G HN 0.410 nan 8.290 nan 0.000 0.496 316 A N 0.289 122.758 122.820 -0.584 0.000 3.077 316 A HA 0.830 5.172 4.320 0.036 0.000 0.255 316 A C 0.728 177.683 177.584 -1.049 0.000 1.728 316 A CA 1.276 52.683 52.037 -1.050 0.000 1.383 316 A CB -0.789 17.812 19.000 -0.665 0.000 1.097 316 A HN 2.043 nan 8.150 nan 0.000 0.634 317 A N 0.020 122.347 122.820 -0.822 0.000 2.459 317 A HA 0.793 5.134 4.320 0.036 0.000 0.296 317 A C -0.009 177.526 177.584 -0.082 0.000 1.039 317 A CA 0.103 51.927 52.037 -0.354 0.000 0.698 317 A CB 1.126 19.869 19.000 -0.429 0.000 1.261 317 A HN 1.325 nan 8.150 nan 0.000 0.405 318 G N 0.406 109.346 108.800 0.233 0.000 2.730 318 G HA2 0.681 4.662 3.960 0.036 0.000 0.289 318 G HA3 0.681 4.662 3.960 0.036 0.000 0.289 318 G C -1.547 173.521 174.900 0.280 0.000 1.341 318 G CA -0.500 44.721 45.100 0.202 0.000 0.932 318 G HN 0.715 nan 8.290 nan 0.000 0.481 319 H N -1.116 118.033 119.070 0.131 0.000 2.747 319 H HA 0.637 5.213 4.556 0.035 0.000 0.371 319 H C -1.433 173.910 175.328 0.026 0.000 1.161 319 H CA -1.273 54.870 56.048 0.158 0.000 1.167 319 H CB 1.879 31.706 29.762 0.109 0.000 1.732 319 H HN 0.293 nan 8.280 nan 0.000 0.544 320 F N 1.061 121.153 119.950 0.237 0.000 2.507 320 F HA 0.390 4.938 4.527 0.035 0.000 0.325 320 F C 0.057 175.906 175.800 0.081 0.000 1.116 320 F CA -0.596 57.450 58.000 0.077 0.000 0.930 320 F CB 1.435 40.476 39.000 0.068 0.000 1.146 320 F HN 0.127 nan 8.300 nan 0.000 0.447 321 K N 3.973 124.461 120.400 0.147 0.000 2.425 321 K HA 0.613 4.954 4.320 0.036 0.000 0.259 321 K C -1.429 175.205 176.600 0.056 0.000 0.978 321 K CA -0.632 55.721 56.287 0.109 0.000 0.883 321 K CB 2.153 34.689 32.500 0.060 0.000 1.110 321 K HN 0.302 nan 8.250 nan 0.000 0.436 322 V N 2.545 122.497 119.914 0.064 0.000 2.495 322 V HA 0.297 4.438 4.120 0.036 0.000 0.298 322 V C 0.307 176.431 176.094 0.051 0.000 1.031 322 V CA -0.808 61.467 62.300 -0.043 0.000 0.871 322 V CB 1.741 33.418 31.823 -0.244 0.000 0.988 322 V HN 0.875 nan 8.190 nan 0.000 0.432 323 T N 1.206 115.778 114.554 0.030 0.000 2.928 323 T HA 0.917 5.288 4.350 0.036 0.000 0.284 323 T C 0.174 174.919 174.700 0.074 0.000 1.008 323 T CA 0.156 62.291 62.100 0.060 0.000 1.057 323 T CB 1.745 70.641 68.868 0.047 0.000 1.018 323 T HN 1.732 nan 8.240 nan 0.000 0.493 324 G N 0.514 109.368 108.800 0.090 0.000 2.346 324 G HA2 0.230 4.211 3.960 0.036 0.000 0.294 324 G HA3 0.230 4.211 3.960 0.036 0.000 0.294 324 G C -1.441 173.533 174.900 0.125 0.000 1.294 324 G CA -0.616 44.541 45.100 0.095 0.000 0.962 324 G HN 1.030 nan 8.290 nan 0.000 0.508 325 E N -0.083 120.188 120.200 0.118 0.000 2.231 325 E HA 0.383 4.755 4.350 0.036 0.000 0.277 325 E C -0.207 176.510 176.600 0.196 0.000 0.999 325 E CA -0.959 55.529 56.400 0.147 0.000 0.827 325 E CB 0.971 30.733 29.700 0.104 0.000 1.101 325 E HN 0.596 nan 8.360 nan 0.000 0.393 326 W N 4.841 126.171 121.300 0.050 0.000 2.190 326 W HA 0.104 4.785 4.660 0.036 0.000 0.330 326 W C -0.581 175.968 176.519 0.050 0.000 1.299 326 W CA -0.224 57.153 57.345 0.054 0.000 1.215 326 W CB 0.955 30.441 29.460 0.043 0.000 1.147 326 W HN 0.534 nan 8.180 nan 0.000 0.563 327 N N 4.194 122.589 118.700 -0.508 0.000 2.511 327 N HA 0.045 4.807 4.740 0.036 0.000 0.249 327 N C 0.331 175.600 175.510 -0.401 0.000 0.971 327 N CA -0.113 52.741 53.050 -0.327 0.000 0.938 327 N CB 0.651 38.969 38.487 -0.283 0.000 1.131 327 N HN 0.352 nan 8.380 nan 0.000 0.505 328 D N 1.762 122.144 120.400 -0.031 0.000 2.312 328 D HA -0.137 4.525 4.640 0.036 0.000 0.211 328 D C 0.627 176.948 176.300 0.036 0.000 0.964 328 D CA 0.683 54.748 54.000 0.109 0.000 0.877 328 D CB 0.429 41.351 40.800 0.203 0.000 0.924 328 D HN 0.641 nan 8.370 nan 0.000 0.515 329 D N 0.301 120.689 120.400 -0.019 0.000 2.117 329 D HA -0.136 4.526 4.640 0.036 0.000 0.197 329 D C 1.958 178.240 176.300 -0.030 0.000 0.987 329 D CA 0.560 54.551 54.000 -0.015 0.000 0.829 329 D CB 0.075 40.861 40.800 -0.024 0.000 0.961 329 D HN -0.013 nan 8.370 nan 0.000 0.460 330 L N -0.570 120.599 121.223 -0.090 0.000 2.072 330 L HA 0.224 4.585 4.340 0.036 0.000 0.205 330 L C 0.884 177.723 176.870 -0.051 0.000 1.079 330 L CA 1.142 55.925 54.840 -0.095 0.000 0.752 330 L CB -0.262 41.691 42.059 -0.178 0.000 0.906 330 L HN 0.208 nan 8.230 nan 0.000 0.436 331 M N -1.924 117.649 119.600 -0.044 0.000 2.373 331 M HA 0.366 4.867 4.480 0.036 0.000 0.290 331 M C -1.355 175.156 176.300 0.351 0.000 1.143 331 M CA -0.115 55.270 55.300 0.143 0.000 0.949 331 M CB 2.009 34.737 32.600 0.213 0.000 1.756 331 M HN -0.133 nan 8.290 nan 0.000 0.494 332 T N 1.346 116.072 114.554 0.288 0.000 2.942 332 T HA 0.381 4.752 4.350 0.036 0.000 0.327 332 T C -1.656 173.137 174.700 0.155 0.000 1.360 332 T CA -0.392 61.877 62.100 0.281 0.000 1.055 332 T CB 1.868 70.868 68.868 0.219 0.000 1.261 332 T HN 0.661 nan 8.240 nan 0.000 0.485 333 S N 3.049 118.806 115.700 0.095 0.000 2.400 333 S HA 0.335 4.827 4.470 0.036 0.000 0.295 333 S C 1.425 176.047 174.600 0.036 0.000 1.113 333 S CA -0.653 57.572 58.200 0.042 0.000 1.064 333 S CB -0.051 63.144 63.200 -0.008 0.000 0.990 333 S HN 0.535 nan 8.310 nan 0.000 0.502 334 V N 5.447 125.384 119.914 0.040 0.000 2.358 334 V HA 0.017 4.159 4.120 0.036 0.000 0.246 334 V C 0.568 176.674 176.094 0.019 0.000 1.047 334 V CA 1.037 63.357 62.300 0.033 0.000 1.035 334 V CB -0.152 31.691 31.823 0.033 0.000 0.658 334 V HN 0.707 nan 8.190 nan 0.000 0.452 335 V N 0.986 120.909 119.914 0.014 0.000 2.447 335 V HA 0.303 4.445 4.120 0.036 0.000 0.292 335 V C -0.206 175.889 176.094 0.000 0.000 1.021 335 V CA -1.169 61.135 62.300 0.006 0.000 0.850 335 V CB 1.572 33.399 31.823 0.007 0.000 1.005 335 V HN 0.317 nan 8.190 nan 0.000 0.426 336 K N 4.295 124.690 120.400 -0.007 0.000 2.355 336 K HA 0.305 4.647 4.320 0.036 0.000 0.270 336 K C -2.340 174.252 176.600 -0.013 0.000 1.003 336 K CA -1.295 54.983 56.287 -0.016 0.000 0.957 336 K CB 0.202 32.688 32.500 -0.023 0.000 0.939 336 K HN 0.398 nan 8.250 nan 0.000 0.482 337 P HA -0.064 nan 4.420 nan 0.000 0.260 337 P C -1.312 175.981 177.300 -0.013 0.000 1.172 337 P CA 0.513 63.605 63.100 -0.014 0.000 0.760 337 P CB 0.551 32.241 31.700 -0.018 0.000 0.773 338 A N 2.508 125.322 122.820 -0.010 0.000 2.606 338 A HA 0.557 4.898 4.320 0.036 0.000 0.293 338 A C -0.358 177.222 177.584 -0.007 0.000 1.082 338 A CA -0.573 51.458 52.037 -0.009 0.000 0.685 338 A CB 1.105 20.101 19.000 -0.007 0.000 1.284 338 A HN 0.281 nan 8.150 nan 0.000 0.408 339 S N 1.118 116.814 115.700 -0.007 0.000 2.525 339 S HA 0.312 4.804 4.470 0.036 0.000 0.285 339 S C 0.878 175.475 174.600 -0.004 0.000 1.283 339 S CA 0.010 58.207 58.200 -0.006 0.000 1.072 339 S CB -0.589 62.608 63.200 -0.006 0.000 0.867 339 S HN 0.512 nan 8.310 nan 0.000 0.492 340 M N 0.000 119.598 119.600 -0.004 0.000 2.572 340 M HA 0.000 4.501 4.480 0.036 0.000 0.227 340 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 340 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 340 M HN 0.000 nan 8.290 nan 0.000 0.411