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 3gxl_1_A DATA FIRST_RESID 1 DATA SEQUENCE IARTIVLQES IGKGRFGEVW RGKWXXXEVA VKIFSSREER SWFREAEIYQ DATA SEQUENCE TVMLRHENIL GFIAADNKDN GTWTQLWLVS DYHEHGSLFD YLNRYTVTVE DATA SEQUENCE GMIKLALSTA SGLAHLHMEI VGTQGKPAIA HRDLKSKNIL VKKNGTCCIA DATA SEQUENCE DLGLAVRHDS ATDTIDXXXX XRVGTKRYMA PEVLDDSINM KHFESFKRAD DATA SEQUENCE IYAMGLVFWE IARRCSXXXI HEDYQLPYYD LVPSDPSVEE MRKVVCEQKL DATA SEQUENCE RPNIPNRXXS CEALRVMAKI MRECWYANGA ARLTALRIKK TLSQLSQQ 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 175.940 176.117 -0.295 0.000 1.063 1 I CA 0.000 61.174 61.300 -0.210 0.000 1.566 1 I CB 0.000 37.828 38.000 -0.286 0.000 1.214 2 A N 1.529 124.136 122.820 -0.356 0.000 1.940 2 A HA -0.216 4.103 4.320 -0.000 0.000 0.219 2 A C 2.272 179.543 177.584 -0.521 0.000 1.176 2 A CA 2.520 54.179 52.037 -0.630 0.000 0.631 2 A CB -0.868 17.499 19.000 -1.055 0.000 0.814 2 A HN 0.548 nan 8.150 nan 0.000 0.446 3 R N 0.005 120.308 120.500 -0.329 0.000 2.117 3 R HA -0.159 4.180 4.340 -0.000 0.000 0.243 3 R C 1.514 177.749 176.300 -0.108 0.000 1.143 3 R CA 2.119 58.090 56.100 -0.214 0.000 0.968 3 R CB -0.482 29.739 30.300 -0.133 0.000 0.863 3 R HN 0.583 nan 8.270 nan 0.000 0.444 4 T N -2.177 112.369 114.554 -0.013 0.000 3.186 4 T HA 0.353 4.702 4.350 -0.000 0.000 0.257 4 T C 0.592 175.404 174.700 0.186 0.000 1.029 4 T CA -0.441 61.722 62.100 0.104 0.000 0.916 4 T CB -0.059 68.932 68.868 0.206 0.000 1.041 4 T HN 0.043 nan 8.240 nan 0.000 0.562 5 I N 1.742 122.378 120.570 0.109 0.000 2.359 5 I HA 0.440 4.610 4.170 -0.000 0.000 0.294 5 I C -0.626 175.587 176.117 0.161 0.000 0.987 5 I CA -1.311 60.104 61.300 0.192 0.000 1.225 5 I CB 2.089 40.247 38.000 0.264 0.000 1.366 5 I HN -0.052 nan 8.210 nan 0.000 0.466 6 V N 7.317 127.305 119.914 0.124 0.000 2.357 6 V HA 0.338 4.457 4.120 -0.000 0.000 0.284 6 V C 0.210 176.326 176.094 0.037 0.000 1.018 6 V CA -0.652 61.686 62.300 0.064 0.000 0.841 6 V CB 1.356 33.202 31.823 0.038 0.000 0.991 6 V HN 0.480 nan 8.190 nan 0.000 0.437 7 L N 4.639 125.847 121.223 -0.025 0.000 2.416 7 L HA 0.295 4.635 4.340 -0.000 0.000 0.272 7 L C 1.011 177.876 176.870 -0.008 0.000 1.161 7 L CA 0.323 55.106 54.840 -0.094 0.000 0.845 7 L CB 0.606 42.397 42.059 -0.446 0.000 1.119 7 L HN 0.727 nan 8.230 nan 0.000 0.464 8 Q N 1.095 120.954 119.800 0.098 0.000 2.404 8 Q HA 0.214 4.554 4.340 -0.000 0.000 0.262 8 Q C -0.144 175.977 176.000 0.203 0.000 0.846 8 Q CA 0.110 55.981 55.803 0.112 0.000 0.978 8 Q CB 1.439 30.204 28.738 0.045 0.000 1.156 8 Q HN 0.637 nan 8.270 nan 0.000 0.548 9 E N 0.305 120.687 120.200 0.304 0.000 2.354 9 E HA 0.247 4.596 4.350 -0.000 0.000 0.283 9 E C -1.577 175.083 176.600 0.099 0.000 0.938 9 E CA -0.305 56.224 56.400 0.214 0.000 0.777 9 E CB 2.040 31.790 29.700 0.084 0.000 1.222 9 E HN -0.046 nan 8.360 nan 0.000 0.423 10 S N 4.103 119.627 115.700 -0.293 0.000 2.481 10 S HA 0.247 4.717 4.470 -0.000 0.000 0.276 10 S C 0.838 175.201 174.600 -0.396 0.000 1.247 10 S CA -0.389 57.290 58.200 -0.869 0.000 1.053 10 S CB 0.001 62.631 63.200 -0.950 0.000 0.925 10 S HN 0.494 nan 8.310 nan 0.000 0.491 11 I N 2.444 122.813 120.570 -0.334 0.000 4.050 11 I HA 0.642 4.812 4.170 -0.000 0.000 0.327 11 I C 0.639 176.679 176.117 -0.129 0.000 1.473 11 I CA -0.453 60.764 61.300 -0.138 0.000 1.124 11 I CB -0.130 37.871 38.000 0.001 0.000 1.129 11 I HN 0.740 nan 8.210 nan 0.000 0.428 12 G N 2.097 110.768 108.800 -0.215 0.000 2.350 12 G HA2 0.240 4.200 3.960 -0.000 0.000 0.282 12 G HA3 0.240 4.200 3.960 -0.000 0.000 0.282 12 G C -1.874 172.916 174.900 -0.184 0.000 1.314 12 G CA -0.480 44.527 45.100 -0.155 0.000 0.915 12 G HN 0.493 nan 8.290 nan 0.000 0.499 13 K N -1.052 119.271 120.400 -0.129 0.000 2.562 13 K HA 0.710 5.030 4.320 -0.000 0.000 0.267 13 K C 0.203 176.748 176.600 -0.092 0.000 0.938 13 K CA -0.461 55.749 56.287 -0.128 0.000 0.840 13 K CB 1.621 34.042 32.500 -0.131 0.000 1.390 13 K HN 1.389 nan 8.250 nan 0.000 0.428 14 G N 0.994 109.742 108.800 -0.085 0.000 2.543 14 G HA2 0.187 4.147 3.960 -0.000 0.000 0.267 14 G HA3 0.187 4.147 3.960 -0.000 0.000 0.267 14 G C 0.611 175.470 174.900 -0.068 0.000 1.406 14 G CA -0.672 44.407 45.100 -0.035 0.000 1.048 14 G HN 0.818 nan 8.290 nan 0.000 0.548 15 R N -1.573 118.905 120.500 -0.038 0.000 2.096 15 R HA 0.036 4.376 4.340 -0.000 0.000 0.235 15 R C -0.365 175.676 176.300 -0.431 0.000 1.127 15 R CA 0.980 56.963 56.100 -0.194 0.000 0.968 15 R CB -0.243 30.005 30.300 -0.086 0.000 0.861 15 R HN 0.214 nan 8.270 nan 0.000 0.440 16 F N -0.147 119.848 119.950 0.074 0.000 2.569 16 F HA 0.564 5.091 4.527 -0.000 0.000 0.312 16 F C 0.176 175.841 175.800 -0.224 0.000 1.109 16 F CA -0.012 58.031 58.000 0.070 0.000 0.919 16 F CB 2.627 41.810 39.000 0.306 0.000 1.211 16 F HN 0.406 nan 8.300 nan 0.000 0.446 17 G N 2.361 111.059 108.800 -0.170 0.000 2.784 17 G HA2 0.088 4.048 3.960 -0.000 0.000 0.686 17 G HA3 0.088 4.048 3.960 -0.000 0.000 0.686 17 G C -1.339 173.391 174.900 -0.283 0.000 1.156 17 G CA -1.069 43.685 45.100 -0.576 0.000 0.757 17 G HN 0.825 nan 8.290 nan 0.000 0.642 18 E N 0.367 120.453 120.200 -0.190 0.000 2.175 18 E HA 0.639 4.989 4.350 -0.000 0.000 0.278 18 E C -0.132 176.384 176.600 -0.141 0.000 0.969 18 E CA -1.141 55.174 56.400 -0.142 0.000 0.796 18 E CB 2.418 32.099 29.700 -0.032 0.000 1.104 18 E HN 0.459 nan 8.360 nan 0.000 0.395 19 V N 3.208 122.982 119.914 -0.234 0.000 2.439 19 V HA 0.290 4.409 4.120 -0.000 0.000 0.282 19 V C -0.859 175.055 176.094 -0.301 0.000 1.039 19 V CA -0.525 61.680 62.300 -0.159 0.000 0.913 19 V CB -0.159 31.607 31.823 -0.095 0.000 0.983 19 V HN 0.664 nan 8.190 nan 0.000 0.460 20 W N 3.051 124.282 121.300 -0.114 0.000 2.864 20 W HA 0.668 5.328 4.660 -0.000 0.000 0.343 20 W C 0.056 176.528 176.519 -0.078 0.000 1.109 20 W CA -0.841 56.442 57.345 -0.104 0.000 1.192 20 W CB 1.577 30.934 29.460 -0.172 0.000 1.426 20 W HN 0.381 nan 8.180 nan 0.000 0.529 21 R N 1.606 122.220 120.500 0.191 0.000 2.229 21 R HA 0.707 5.047 4.340 -0.000 0.000 0.328 21 R C 0.041 176.354 176.300 0.022 0.000 1.009 21 R CA -0.141 55.970 56.100 0.019 0.000 0.864 21 R CB 0.374 30.615 30.300 -0.098 0.000 1.085 21 R HN 0.720 nan 8.270 nan 0.000 0.453 22 G N 2.506 111.290 108.800 -0.026 0.000 2.816 22 G HA2 0.399 4.359 3.960 -0.000 0.000 0.288 22 G HA3 0.399 4.359 3.960 -0.000 0.000 0.288 22 G C -1.345 173.555 174.900 0.000 0.000 1.334 22 G CA -0.675 44.428 45.100 0.005 0.000 0.978 22 G HN 0.446 nan 8.290 nan 0.000 0.493 23 K N -0.229 120.206 120.400 0.057 0.000 2.376 23 K HA 0.350 4.670 4.320 -0.000 0.000 0.257 23 K C -1.606 175.116 176.600 0.203 0.000 0.939 23 K CA -0.619 55.718 56.287 0.083 0.000 0.809 23 K CB 2.531 35.054 32.500 0.038 0.000 1.121 23 K HN 0.503 nan 8.250 nan 0.000 0.425 29 V N -1.708 118.212 119.914 0.010 0.000 3.159 29 V HA 0.992 5.111 4.120 -0.000 0.000 0.308 29 V C -0.986 175.151 176.094 0.073 0.000 1.190 29 V CA -0.931 61.424 62.300 0.093 0.000 1.037 29 V CB 1.778 33.666 31.823 0.109 0.000 1.060 29 V HN 0.780 nan 8.190 nan 0.000 0.437 30 A N 1.339 124.226 122.820 0.111 0.000 2.317 30 A HA 0.919 5.238 4.320 -0.000 0.000 0.327 30 A C -0.659 176.939 177.584 0.024 0.000 1.178 30 A CA -0.691 51.417 52.037 0.119 0.000 0.817 30 A CB 1.442 20.537 19.000 0.158 0.000 1.189 30 A HN 1.500 nan 8.150 nan 0.000 0.489 31 V N 2.108 122.021 119.914 -0.002 0.000 2.638 31 V HA 0.463 4.583 4.120 -0.000 0.000 0.306 31 V C -0.204 175.842 176.094 -0.081 0.000 1.052 31 V CA -0.701 61.527 62.300 -0.119 0.000 0.885 31 V CB 1.832 33.427 31.823 -0.380 0.000 0.999 31 V HN 0.933 nan 8.190 nan 0.000 0.424 32 K N 4.679 125.045 120.400 -0.057 0.000 2.307 32 K HA 0.700 5.020 4.320 -0.000 0.000 0.263 32 K C -1.271 175.279 176.600 -0.084 0.000 0.973 32 K CA -0.473 55.785 56.287 -0.048 0.000 0.846 32 K CB 1.159 33.682 32.500 0.038 0.000 1.100 32 K HN 0.662 nan 8.250 nan 0.000 0.438 33 I N 5.357 125.825 120.570 -0.170 0.000 2.354 33 I HA 0.348 4.518 4.170 -0.000 0.000 0.292 33 I C -0.706 175.376 176.117 -0.059 0.000 0.989 33 I CA -0.790 60.450 61.300 -0.100 0.000 1.188 33 I CB 0.908 38.812 38.000 -0.160 0.000 1.342 33 I HN 0.476 nan 8.210 nan 0.000 0.457 34 F N 3.012 123.038 119.950 0.126 0.000 2.523 34 F HA 0.467 4.994 4.527 -0.000 0.000 0.329 34 F C 0.793 176.643 175.800 0.083 0.000 1.061 34 F CA -0.644 57.433 58.000 0.129 0.000 0.967 34 F CB 1.921 41.008 39.000 0.146 0.000 1.218 34 F HN 0.438 nan 8.300 nan 0.000 0.480 35 S N -0.484 115.376 115.700 0.268 0.000 2.693 35 S HA 0.207 4.677 4.470 -0.000 0.000 0.276 35 S C 1.062 175.720 174.600 0.095 0.000 1.192 35 S CA -0.094 58.194 58.200 0.146 0.000 0.994 35 S CB 1.305 64.543 63.200 0.064 0.000 1.012 35 S HN 0.752 nan 8.310 nan 0.000 0.550 36 S N 0.925 116.655 115.700 0.051 0.000 2.400 36 S HA -0.244 4.226 4.470 -0.000 0.000 0.232 36 S C 1.767 176.369 174.600 0.003 0.000 1.025 36 S CA 1.054 59.258 58.200 0.008 0.000 0.993 36 S CB -0.825 62.384 63.200 0.015 0.000 0.808 36 S HN 0.906 nan 8.310 nan 0.000 0.478 37 R N 1.365 121.872 120.500 0.011 0.000 2.316 37 R HA 0.162 4.502 4.340 -0.000 0.000 0.202 37 R C 0.875 177.161 176.300 -0.024 0.000 1.029 37 R CA 1.098 57.196 56.100 -0.004 0.000 1.018 37 R CB -0.468 29.832 30.300 -0.000 0.000 0.888 37 R HN 0.486 nan 8.270 nan 0.000 0.471 38 E N 1.058 121.264 120.200 0.011 0.000 2.496 38 E HA 0.001 4.351 4.350 -0.000 0.000 0.200 38 E C 0.642 177.246 176.600 0.007 0.000 1.016 38 E CA -0.225 56.162 56.400 -0.022 0.000 0.962 38 E CB 0.563 30.363 29.700 0.167 0.000 1.071 38 E HN 0.417 nan 8.360 nan 0.000 0.457 39 E N 1.763 121.977 120.200 0.022 0.000 2.097 39 E HA -0.254 4.095 4.350 -0.000 0.000 0.196 39 E C 1.712 178.424 176.600 0.187 0.000 1.000 39 E CA 1.179 57.649 56.400 0.118 0.000 0.804 39 E CB 0.197 29.942 29.700 0.076 0.000 0.740 39 E HN 0.221 nan 8.360 nan 0.000 0.454 40 R N -0.101 120.435 120.500 0.059 0.000 2.096 40 R HA -0.082 4.257 4.340 -0.000 0.000 0.235 40 R C 2.628 178.960 176.300 0.053 0.000 1.127 40 R CA 1.487 57.623 56.100 0.060 0.000 0.968 40 R CB -0.192 30.105 30.300 -0.005 0.000 0.861 40 R HN 0.076 nan 8.270 nan 0.000 0.440 41 S N 0.135 115.813 115.700 -0.037 0.000 2.368 41 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 41 S C 1.337 175.844 174.600 -0.155 0.000 1.029 41 S CA 1.035 59.214 58.200 -0.034 0.000 0.988 41 S CB -0.278 62.926 63.200 0.006 0.000 0.838 41 S HN 0.501 nan 8.310 nan 0.000 0.462 42 W N 1.771 122.689 121.300 -0.637 0.000 2.354 42 W HA -0.158 4.502 4.660 -0.000 0.000 0.315 42 W C 1.839 178.184 176.519 -0.290 0.000 1.206 42 W CA 1.157 57.953 57.345 -0.916 0.000 1.290 42 W CB -0.753 28.179 29.460 -0.880 0.000 1.152 42 W HN 0.253 nan 8.180 nan 0.000 0.489 43 F N 1.891 121.663 119.950 -0.297 0.000 2.095 43 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 43 F C 2.639 178.216 175.800 -0.372 0.000 1.104 43 F CA 2.669 60.374 58.000 -0.492 0.000 1.232 43 F CB -0.850 38.069 39.000 -0.136 0.000 0.987 43 F HN -0.136 nan 8.300 nan 0.000 0.475 44 R N 0.985 121.407 120.500 -0.130 0.000 2.091 44 R HA -0.211 4.129 4.340 -0.000 0.000 0.238 44 R C 2.217 178.349 176.300 -0.280 0.000 1.136 44 R CA 2.177 58.170 56.100 -0.178 0.000 0.959 44 R CB -0.935 29.347 30.300 -0.030 0.000 0.856 44 R HN 0.552 nan 8.270 nan 0.000 0.437 45 E N -0.779 119.285 120.200 -0.226 0.000 2.106 45 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 45 E C 1.716 178.174 176.600 -0.237 0.000 0.984 45 E CA 1.053 57.369 56.400 -0.140 0.000 0.806 45 E CB -0.190 29.546 29.700 0.060 0.000 0.750 45 E HN 0.429 nan 8.360 nan 0.000 0.458 46 A N 1.214 123.753 122.820 -0.469 0.000 1.902 46 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 46 A C 2.079 179.302 177.584 -0.601 0.000 1.181 46 A CA 1.775 53.462 52.037 -0.584 0.000 0.623 46 A CB -0.641 17.859 19.000 -0.833 0.000 0.818 46 A HN 0.480 nan 8.150 nan 0.000 0.443 47 E N -0.323 119.467 120.200 -0.683 0.000 2.051 47 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 47 E C 1.828 178.196 176.600 -0.387 0.000 0.991 47 E CA 1.386 57.438 56.400 -0.580 0.000 0.799 47 E CB -0.146 29.174 29.700 -0.633 0.000 0.748 47 E HN 0.489 nan 8.360 nan 0.000 0.449 48 I N 0.449 120.802 120.570 -0.363 0.000 2.179 48 I HA -0.248 3.921 4.170 -0.000 0.000 0.242 48 I C 2.097 177.986 176.117 -0.381 0.000 1.088 48 I CA 1.390 62.486 61.300 -0.339 0.000 1.357 48 I CB -1.321 36.460 38.000 -0.365 0.000 1.051 48 I HN 0.241 nan 8.210 nan 0.000 0.409 49 Y N 1.306 121.321 120.300 -0.476 0.000 2.403 49 Y HA -0.174 4.376 4.550 -0.000 0.000 0.291 49 Y C 2.398 178.001 175.900 -0.496 0.000 1.143 49 Y CA 1.100 58.841 58.100 -0.597 0.000 1.257 49 Y CB -0.385 37.306 38.460 -1.281 0.000 0.984 49 Y HN 0.339 nan 8.280 nan 0.000 0.550 50 Q N -0.602 119.014 119.800 -0.306 0.000 2.320 50 Q HA 0.056 4.395 4.340 -0.000 0.000 0.201 50 Q C 0.230 176.168 176.000 -0.102 0.000 0.910 50 Q CA -0.001 55.707 55.803 -0.159 0.000 0.946 50 Q CB 0.133 28.776 28.738 -0.158 0.000 1.062 50 Q HN 0.176 nan 8.270 nan 0.000 0.503 51 T N 1.105 115.585 114.554 -0.123 0.000 2.934 51 T HA 0.038 4.388 4.350 -0.000 0.000 0.306 51 T C 0.346 175.025 174.700 -0.035 0.000 1.042 51 T CA -0.179 61.866 62.100 -0.091 0.000 1.145 51 T CB 0.949 69.750 68.868 -0.111 0.000 0.982 51 T HN -0.052 nan 8.240 nan 0.000 0.544 52 V N 6.321 126.220 119.914 -0.025 0.000 2.694 52 V HA -0.045 4.075 4.120 -0.000 0.000 0.306 52 V C 1.403 177.513 176.094 0.027 0.000 1.054 52 V CA 0.414 62.717 62.300 0.005 0.000 1.161 52 V CB -0.414 31.408 31.823 -0.002 0.000 0.916 52 V HN 1.053 nan 8.190 nan 0.000 0.490 53 M N 2.202 121.838 119.600 0.061 0.000 2.576 53 M HA -0.230 4.249 4.480 -0.000 0.000 0.200 53 M C 0.711 177.115 176.300 0.173 0.000 0.487 53 M CA 0.468 55.831 55.300 0.106 0.000 0.553 53 M CB -0.940 31.717 32.600 0.095 0.000 2.042 53 M HN 0.677 nan 8.290 nan 0.000 0.758 54 L N 0.461 121.774 121.223 0.150 0.000 2.179 54 L HA 0.109 4.449 4.340 -0.000 0.000 0.208 54 L C 1.283 178.366 176.870 0.355 0.000 1.096 54 L CA 1.451 56.421 54.840 0.217 0.000 0.779 54 L CB -0.006 42.101 42.059 0.081 0.000 0.922 54 L HN 0.206 nan 8.230 nan 0.000 0.443 55 R N 0.721 121.361 120.500 0.233 0.000 2.583 55 R HA 0.055 4.395 4.340 -0.000 0.000 0.274 55 R C -0.423 175.949 176.300 0.121 0.000 0.998 55 R CA 0.543 56.758 56.100 0.191 0.000 1.081 55 R CB -0.190 30.197 30.300 0.145 0.000 0.940 55 R HN 0.336 nan 8.270 nan 0.000 0.413 56 H N 1.228 120.262 119.070 -0.059 0.000 3.068 56 H HA -0.012 4.543 4.556 -0.000 0.000 0.342 56 H C 0.253 175.535 175.328 -0.076 0.000 1.284 56 H CA -0.369 55.543 56.048 -0.226 0.000 1.181 56 H CB 1.441 30.824 29.762 -0.631 0.000 1.898 56 H HN 0.803 nan 8.280 nan 0.000 0.540 57 E N 1.724 121.699 120.200 -0.375 0.000 2.267 57 E HA -0.167 4.182 4.350 -0.000 0.000 0.197 57 E C -0.135 176.503 176.600 0.062 0.000 0.998 57 E CA 1.565 57.887 56.400 -0.129 0.000 0.830 57 E CB -0.084 29.492 29.700 -0.206 0.000 0.751 57 E HN 0.479 nan 8.360 nan 0.000 0.491 58 N N 0.372 119.267 118.700 0.326 0.000 2.279 58 N HA 0.182 4.922 4.740 -0.000 0.000 0.226 58 N C -0.962 174.658 175.510 0.183 0.000 1.126 58 N CA -0.185 53.002 53.050 0.229 0.000 0.846 58 N CB 0.640 39.260 38.487 0.222 0.000 1.050 58 N HN 0.067 nan 8.380 nan 0.000 0.502 59 I N 1.429 122.128 120.570 0.215 0.000 2.498 59 I HA 0.218 4.387 4.170 -0.000 0.000 0.290 59 I C -0.149 176.118 176.117 0.250 0.000 1.032 59 I CA -1.164 60.263 61.300 0.211 0.000 1.073 59 I CB 1.596 39.736 38.000 0.234 0.000 1.251 59 I HN 0.012 nan 8.210 nan 0.000 0.426 60 L N 5.735 127.133 121.223 0.292 0.000 2.615 60 L HA 0.163 4.503 4.340 -0.000 0.000 0.284 60 L C 0.874 177.954 176.870 0.351 0.000 1.237 60 L CA 0.500 55.536 54.840 0.327 0.000 0.905 60 L CB 0.208 42.477 42.059 0.350 0.000 1.149 60 L HN 0.761 nan 8.230 nan 0.000 0.499 61 G N 5.262 114.231 108.800 0.281 0.000 2.356 61 G HA2 0.176 4.136 3.960 -0.000 0.000 0.273 61 G HA3 0.176 4.136 3.960 -0.000 0.000 0.273 61 G C -0.644 174.374 174.900 0.197 0.000 1.213 61 G CA -0.444 44.798 45.100 0.238 0.000 0.955 61 G HN 0.598 nan 8.290 nan 0.000 0.454 62 F N 3.336 123.312 119.950 0.043 0.000 2.410 62 F HA 0.471 4.997 4.527 -0.001 0.000 0.348 62 F C 1.029 176.813 175.800 -0.027 0.000 1.106 62 F CA -0.942 56.996 58.000 -0.103 0.000 1.163 62 F CB 0.985 39.916 39.000 -0.115 0.000 1.129 62 F HN 0.340 nan 8.300 nan 0.000 0.516 63 I N 3.442 123.625 120.570 -0.645 0.000 2.899 63 I HA 0.382 4.552 4.170 -0.000 0.000 0.257 63 I C 0.461 176.189 176.117 -0.647 0.000 1.115 63 I CA 0.421 61.448 61.300 -0.454 0.000 1.451 63 I CB 0.053 37.835 38.000 -0.363 0.000 1.251 63 I HN 0.655 nan 8.210 nan 0.000 0.456 64 A N 0.252 122.399 122.820 -1.122 0.000 2.549 64 A HA 0.766 5.086 4.320 -0.000 0.000 0.291 64 A C -1.725 175.598 177.584 -0.435 0.000 1.034 64 A CA -0.199 51.436 52.037 -0.670 0.000 0.655 64 A CB 0.457 19.270 19.000 -0.311 0.000 1.299 64 A HN 0.103 nan 8.150 nan 0.000 0.427 65 A N 0.600 123.452 122.820 0.053 0.000 2.330 65 A HA 0.841 5.161 4.320 -0.000 0.000 0.327 65 A C -0.732 177.037 177.584 0.309 0.000 1.155 65 A CA -0.209 52.009 52.037 0.300 0.000 0.803 65 A CB 1.153 20.278 19.000 0.207 0.000 1.208 65 A HN 0.938 nan 8.150 nan 0.000 0.477 66 D N 0.001 120.669 120.400 0.447 0.000 2.643 66 D HA 0.455 5.094 4.640 -0.000 0.000 0.283 66 D C -1.491 174.906 176.300 0.162 0.000 1.242 66 D CA -0.352 53.785 54.000 0.229 0.000 0.863 66 D CB 1.500 42.302 40.800 0.003 0.000 1.382 66 D HN 0.411 nan 8.370 nan 0.000 0.444 67 N N 0.398 119.067 118.700 -0.052 0.000 2.272 67 N HA 0.508 5.248 4.740 -0.000 0.000 0.305 67 N C -1.248 174.067 175.510 -0.326 0.000 1.103 67 N CA -0.559 52.386 53.050 -0.174 0.000 0.791 67 N CB 2.159 40.573 38.487 -0.121 0.000 1.356 67 N HN 0.187 nan 8.380 nan 0.000 0.486 68 K N 0.980 121.151 120.400 -0.383 0.000 2.637 68 K HA 0.220 4.540 4.320 -0.000 0.000 0.248 68 K C -1.823 174.597 176.600 -0.300 0.000 0.971 68 K CA -0.564 55.447 56.287 -0.460 0.000 0.858 68 K CB 1.032 33.028 32.500 -0.840 0.000 1.170 68 K HN 0.422 nan 8.250 nan 0.000 0.443 69 D N 3.127 123.375 120.400 -0.254 0.000 2.347 69 D HA 0.054 4.693 4.640 -0.000 0.000 0.235 69 D C 0.352 176.487 176.300 -0.275 0.000 1.149 69 D CA -0.241 53.625 54.000 -0.224 0.000 0.850 69 D CB 0.964 41.672 40.800 -0.154 0.000 1.061 69 D HN 0.646 nan 8.370 nan 0.000 0.487 70 N N 3.120 121.585 118.700 -0.392 0.000 2.398 70 N HA 0.102 4.842 4.740 -0.000 0.000 0.188 70 N C 1.291 176.615 175.510 -0.311 0.000 1.122 70 N CA 0.495 53.301 53.050 -0.405 0.000 0.866 70 N CB 0.476 38.588 38.487 -0.625 0.000 0.970 70 N HN 0.550 nan 8.380 nan 0.000 0.462 71 G N -1.855 106.803 108.800 -0.236 0.000 2.232 71 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.226 71 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.226 71 G C 0.895 175.739 174.900 -0.094 0.000 0.996 71 G CA 0.525 45.540 45.100 -0.142 0.000 0.626 71 G HN 0.417 nan 8.290 nan 0.000 0.509 72 T N -1.421 113.058 114.554 -0.124 0.000 3.075 72 T HA 0.409 4.758 4.350 -0.000 0.000 0.251 72 T C 0.376 175.204 174.700 0.214 0.000 0.979 72 T CA 1.172 63.311 62.100 0.065 0.000 1.033 72 T CB 0.537 69.520 68.868 0.191 0.000 1.104 72 T HN 1.087 nan 8.240 nan 0.000 0.473 73 W N 0.716 122.008 121.300 -0.012 0.000 3.075 73 W HA 0.737 5.397 4.660 -0.001 0.000 0.334 73 W C -1.568 174.938 176.519 -0.022 0.000 1.243 73 W CA -1.000 56.337 57.345 -0.012 0.000 1.170 73 W CB 0.515 29.976 29.460 0.002 0.000 1.452 73 W HN -0.353 nan 8.180 nan 0.000 0.572 74 T N 2.800 117.479 114.554 0.208 0.000 2.795 74 T HA 0.376 4.726 4.350 -0.000 0.000 0.282 74 T C -0.553 174.259 174.700 0.187 0.000 0.980 74 T CA -0.487 61.647 62.100 0.058 0.000 1.012 74 T CB 1.138 70.005 68.868 -0.002 0.000 0.936 74 T HN 0.432 nan 8.240 nan 0.000 0.457 75 Q N 1.979 121.845 119.800 0.110 0.000 2.245 75 Q HA 0.561 4.901 4.340 -0.000 0.000 0.256 75 Q C -0.787 175.297 176.000 0.141 0.000 0.942 75 Q CA -0.683 55.279 55.803 0.265 0.000 0.896 75 Q CB 1.802 30.819 28.738 0.464 0.000 1.272 75 Q HN 0.512 nan 8.270 nan 0.000 0.442 76 L N 2.311 123.581 121.223 0.078 0.000 2.265 76 L HA 0.441 4.780 4.340 -0.000 0.000 0.289 76 L C -1.077 175.933 176.870 0.234 0.000 1.033 76 L CA -0.632 53.984 54.840 -0.372 0.000 0.814 76 L CB 0.467 41.828 42.059 -1.164 0.000 1.203 76 L HN 0.476 nan 8.230 nan 0.000 0.423 77 W N 4.523 125.873 121.300 0.084 0.000 2.570 77 W HA 0.673 5.333 4.660 -0.000 0.000 0.337 77 W C -0.536 176.304 176.519 0.535 0.000 1.067 77 W CA -0.615 56.915 57.345 0.307 0.000 1.229 77 W CB 1.256 30.783 29.460 0.112 0.000 1.355 77 W HN 0.194 nan 8.180 nan 0.000 0.555 78 L N 3.238 124.802 121.223 0.568 0.000 2.409 78 L HA 0.612 4.952 4.340 -0.000 0.000 0.272 78 L C -0.800 176.134 176.870 0.108 0.000 0.980 78 L CA -1.134 53.937 54.840 0.385 0.000 0.826 78 L CB 1.659 44.017 42.059 0.498 0.000 1.268 78 L HN -0.035 nan 8.230 nan 0.000 0.407 79 V N 1.685 121.507 119.914 -0.153 0.000 2.555 79 V HA 0.743 4.863 4.120 -0.000 0.000 0.302 79 V C -0.049 175.837 176.094 -0.346 0.000 1.038 79 V CA -0.374 61.795 62.300 -0.218 0.000 0.887 79 V CB 1.921 33.581 31.823 -0.272 0.000 0.991 79 V HN 0.927 nan 8.190 nan 0.000 0.434 80 S N 1.802 117.402 115.700 -0.166 0.000 2.720 80 S HA 0.585 5.055 4.470 -0.000 0.000 0.287 80 S C -1.116 173.470 174.600 -0.023 0.000 1.168 80 S CA -1.006 57.128 58.200 -0.110 0.000 0.832 80 S CB 1.860 65.039 63.200 -0.036 0.000 1.166 80 S HN 0.535 nan 8.310 nan 0.000 0.493 81 D N 0.603 121.001 120.400 -0.003 0.000 2.378 81 D HA 0.221 4.860 4.640 -0.000 0.000 0.238 81 D C -0.896 175.335 176.300 -0.116 0.000 1.180 81 D CA 0.560 54.526 54.000 -0.058 0.000 0.895 81 D CB 0.062 40.792 40.800 -0.117 0.000 1.192 81 D HN 0.556 nan 8.370 nan 0.000 0.438 82 Y N 1.239 121.355 120.300 -0.308 0.000 2.352 82 Y HA 0.248 4.797 4.550 -0.000 0.000 0.339 82 Y C -0.758 174.882 175.900 -0.434 0.000 0.992 82 Y CA -0.590 57.361 58.100 -0.249 0.000 1.100 82 Y CB 0.917 39.321 38.460 -0.094 0.000 1.192 82 Y HN 0.284 nan 8.280 nan 0.000 0.458 83 H N 5.705 124.377 119.070 -0.664 0.000 2.708 83 H HA 0.147 4.703 4.556 -0.000 0.000 0.320 83 H C 0.637 175.501 175.328 -0.774 0.000 0.991 83 H CA -0.326 55.413 56.048 -0.514 0.000 1.243 83 H CB 1.859 31.493 29.762 -0.214 0.000 1.446 83 H HN 0.956 nan 8.280 nan 0.000 0.502 84 E N 2.427 122.272 120.200 -0.591 0.000 2.130 84 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 84 E C 0.902 177.411 176.600 -0.152 0.000 0.998 84 E CA 1.278 57.456 56.400 -0.369 0.000 0.806 84 E CB 0.232 29.835 29.700 -0.161 0.000 0.738 84 E HN 0.549 nan 8.360 nan 0.000 0.459 85 H N -0.347 118.723 119.070 0.000 0.000 2.456 85 H HA 0.017 4.573 4.556 -0.000 0.000 0.296 85 H C 1.475 176.850 175.328 0.078 0.000 1.079 85 H CA 1.055 57.169 56.048 0.109 0.000 1.322 85 H CB -0.320 29.524 29.762 0.138 0.000 1.388 85 H HN 0.387 nan 8.280 nan 0.000 0.538 86 G N 0.214 109.078 108.800 0.108 0.000 2.539 86 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.256 86 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.256 86 G C 0.243 175.204 174.900 0.101 0.000 1.233 86 G CA 0.565 45.715 45.100 0.084 0.000 0.936 86 G HN 0.681 nan 8.290 nan 0.000 0.571 87 S N -0.293 115.473 115.700 0.111 0.000 2.584 87 S HA 0.413 4.882 4.470 -0.000 0.000 0.270 87 S C 1.511 176.190 174.600 0.130 0.000 1.346 87 S CA 0.433 58.703 58.200 0.117 0.000 1.018 87 S CB 1.536 64.827 63.200 0.151 0.000 0.899 87 S HN 1.906 nan 8.310 nan 0.000 0.542 88 L N 1.614 122.903 121.223 0.110 0.000 2.083 88 L HA 0.080 4.420 4.340 -0.000 0.000 0.209 88 L C 1.940 178.900 176.870 0.150 0.000 1.083 88 L CA 1.640 56.546 54.840 0.111 0.000 0.752 88 L CB -1.219 40.898 42.059 0.096 0.000 0.899 88 L HN 0.845 nan 8.230 nan 0.000 0.433 89 F N 0.745 120.701 119.950 0.012 0.000 2.065 89 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 89 F C 2.119 177.799 175.800 -0.201 0.000 1.112 89 F CA 2.252 60.199 58.000 -0.088 0.000 1.212 89 F CB -0.497 38.481 39.000 -0.036 0.000 0.975 89 F HN 0.204 nan 8.300 nan 0.000 0.476 90 D N -0.965 119.421 120.400 -0.022 0.000 2.117 90 D HA -0.236 4.404 4.640 -0.000 0.000 0.197 90 D C 2.023 178.210 176.300 -0.188 0.000 0.987 90 D CA 1.626 55.540 54.000 -0.143 0.000 0.829 90 D CB -0.861 39.964 40.800 0.042 0.000 0.961 90 D HN 0.446 nan 8.370 nan 0.000 0.460 91 Y N 1.188 121.394 120.300 -0.157 0.000 2.128 91 Y HA -0.156 4.394 4.550 -0.000 0.000 0.284 91 Y C 2.140 177.943 175.900 -0.161 0.000 1.154 91 Y CA 1.420 59.463 58.100 -0.094 0.000 1.149 91 Y CB -0.301 38.135 38.460 -0.040 0.000 0.976 91 Y HN -0.067 nan 8.280 nan 0.000 0.505 92 L N -0.194 120.966 121.223 -0.105 0.000 2.201 92 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 92 L C 1.733 178.364 176.870 -0.400 0.000 1.105 92 L CA 1.338 56.062 54.840 -0.193 0.000 0.775 92 L CB -0.531 41.502 42.059 -0.044 0.000 0.913 92 L HN 0.260 nan 8.230 nan 0.000 0.440 93 N N -0.169 118.130 118.700 -0.669 0.000 2.250 93 N HA -0.126 4.614 4.740 -0.000 0.000 0.181 93 N C 1.936 177.167 175.510 -0.466 0.000 1.017 93 N CA 0.686 53.350 53.050 -0.643 0.000 0.866 93 N CB -0.005 37.996 38.487 -0.809 0.000 0.985 93 N HN 0.156 nan 8.380 nan 0.000 0.429 94 R N -0.956 119.199 120.500 -0.576 0.000 2.161 94 R HA 0.060 4.399 4.340 -0.000 0.000 0.213 94 R C -0.418 175.365 176.300 -0.863 0.000 1.055 94 R CA 0.790 56.431 56.100 -0.765 0.000 0.996 94 R CB 0.228 29.901 30.300 -1.045 0.000 0.901 94 R HN 0.159 nan 8.270 nan 0.000 0.456 95 Y N -1.223 118.820 120.300 -0.429 0.000 2.634 95 Y HA 0.335 4.885 4.550 -0.000 0.000 0.340 95 Y C 0.095 175.754 175.900 -0.402 0.000 1.058 95 Y CA -1.202 56.635 58.100 -0.438 0.000 1.081 95 Y CB 1.665 39.746 38.460 -0.631 0.000 1.295 95 Y HN -0.128 nan 8.280 nan 0.000 0.487 96 T N -0.919 113.531 114.554 -0.174 0.000 2.950 96 T HA 0.813 5.162 4.350 -0.000 0.000 0.288 96 T C -0.609 173.988 174.700 -0.172 0.000 1.035 96 T CA -0.762 61.176 62.100 -0.270 0.000 1.028 96 T CB 1.411 70.015 68.868 -0.440 0.000 1.109 96 T HN 0.838 nan 8.240 nan 0.000 0.514 97 V N -1.386 118.446 119.914 -0.135 0.000 3.001 97 V HA 0.884 5.004 4.120 -0.000 0.000 0.314 97 V C 0.328 176.382 176.094 -0.067 0.000 1.099 97 V CA -0.820 61.430 62.300 -0.083 0.000 0.989 97 V CB 1.232 33.034 31.823 -0.035 0.000 1.040 97 V HN 1.301 nan 8.190 nan 0.000 0.434 98 T N -0.454 114.067 114.554 -0.055 0.000 2.816 98 T HA 0.410 4.760 4.350 -0.000 0.000 0.282 98 T C 1.158 175.831 174.700 -0.045 0.000 0.993 98 T CA 0.202 62.276 62.100 -0.044 0.000 0.994 98 T CB 1.314 70.157 68.868 -0.041 0.000 1.025 98 T HN 0.727 nan 8.240 nan 0.000 0.529 99 V N 0.743 120.632 119.914 -0.041 0.000 2.287 99 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 99 V C 2.842 178.904 176.094 -0.052 0.000 1.053 99 V CA 2.337 64.610 62.300 -0.046 0.000 1.027 99 V CB -1.078 30.722 31.823 -0.038 0.000 0.646 99 V HN 1.053 nan 8.190 nan 0.000 0.447 100 E N 0.265 120.438 120.200 -0.045 0.000 2.110 100 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 100 E C 2.277 178.846 176.600 -0.052 0.000 0.988 100 E CA 1.304 57.677 56.400 -0.046 0.000 0.804 100 E CB -0.396 29.281 29.700 -0.037 0.000 0.745 100 E HN 0.602 nan 8.360 nan 0.000 0.458 101 G N 1.160 109.931 108.800 -0.048 0.000 2.408 101 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 101 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 101 G C 1.517 176.384 174.900 -0.056 0.000 1.150 101 G CA 0.764 45.838 45.100 -0.044 0.000 0.776 101 G HN 0.285 nan 8.290 nan 0.000 0.542 102 M N 0.102 119.661 119.600 -0.068 0.000 2.099 102 M HA 0.042 4.521 4.480 -0.000 0.000 0.262 102 M C 2.444 178.657 176.300 -0.144 0.000 1.067 102 M CA 1.423 56.663 55.300 -0.099 0.000 1.124 102 M CB -0.230 32.309 32.600 -0.102 0.000 1.353 102 M HN 0.212 nan 8.290 nan 0.000 0.410 103 I N 0.508 121.003 120.570 -0.124 0.000 2.208 103 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 103 I C 2.269 178.312 176.117 -0.123 0.000 1.097 103 I CA 1.485 62.706 61.300 -0.133 0.000 1.363 103 I CB -0.526 37.420 38.000 -0.089 0.000 1.051 103 I HN 0.338 nan 8.210 nan 0.000 0.413 104 K N 0.747 121.091 120.400 -0.094 0.000 2.057 104 K HA -0.135 4.184 4.320 -0.000 0.000 0.207 104 K C 2.113 178.655 176.600 -0.096 0.000 1.049 104 K CA 1.287 57.525 56.287 -0.081 0.000 0.931 104 K CB -0.212 32.246 32.500 -0.070 0.000 0.714 104 K HN 0.285 nan 8.250 nan 0.000 0.440 105 L N 0.372 121.526 121.223 -0.114 0.000 2.056 105 L HA -0.153 4.186 4.340 -0.000 0.000 0.207 105 L C 2.609 179.404 176.870 -0.125 0.000 1.078 105 L CA 1.140 55.911 54.840 -0.116 0.000 0.749 105 L CB -0.542 41.456 42.059 -0.101 0.000 0.901 105 L HN 0.193 nan 8.230 nan 0.000 0.433 106 A N -0.084 122.585 122.820 -0.252 0.000 1.873 106 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 106 A C 2.188 179.668 177.584 -0.173 0.000 1.186 106 A CA 1.452 53.195 52.037 -0.490 0.000 0.616 106 A CB -0.678 17.718 19.000 -1.008 0.000 0.823 106 A HN 0.296 nan 8.150 nan 0.000 0.442 107 L N 1.054 122.204 121.223 -0.121 0.000 2.017 107 L HA -0.150 4.189 4.340 -0.000 0.000 0.208 107 L C 2.735 179.623 176.870 0.030 0.000 1.073 107 L CA 2.946 57.776 54.840 -0.016 0.000 0.745 107 L CB -0.855 41.186 42.059 -0.029 0.000 0.894 107 L HN 0.504 nan 8.230 nan 0.000 0.432 108 S N -2.512 113.191 115.700 0.005 0.000 2.382 108 S HA -0.190 4.280 4.470 -0.000 0.000 0.228 108 S C 1.857 176.488 174.600 0.052 0.000 1.027 108 S CA 1.588 59.804 58.200 0.026 0.000 0.991 108 S CB -1.297 61.896 63.200 -0.012 0.000 0.823 108 S HN 0.539 nan 8.310 nan 0.000 0.469 109 T N 2.662 117.256 114.554 0.068 0.000 2.777 109 T HA 0.127 4.477 4.350 -0.000 0.000 0.266 109 T C 2.238 176.995 174.700 0.095 0.000 1.040 109 T CA 1.326 63.484 62.100 0.096 0.000 1.141 109 T CB -0.784 68.196 68.868 0.187 0.000 0.868 109 T HN 0.623 nan 8.240 nan 0.000 0.444 110 A N 1.294 124.214 122.820 0.167 0.000 1.933 110 A HA -0.071 4.248 4.320 -0.000 0.000 0.218 110 A C 2.591 180.199 177.584 0.040 0.000 1.175 110 A CA 1.809 53.919 52.037 0.122 0.000 0.628 110 A CB -0.773 18.360 19.000 0.222 0.000 0.814 110 A HN 0.432 nan 8.150 nan 0.000 0.444 111 S N -0.435 115.299 115.700 0.056 0.000 2.383 111 S HA -0.040 4.430 4.470 -0.000 0.000 0.227 111 S C 2.028 176.590 174.600 -0.063 0.000 1.026 111 S CA 1.055 59.285 58.200 0.050 0.000 0.981 111 S CB -0.508 62.769 63.200 0.129 0.000 0.818 111 S HN 0.759 nan 8.310 nan 0.000 0.472 112 G N 1.293 110.059 108.800 -0.057 0.000 2.403 112 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.216 112 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.216 112 G C 1.359 176.175 174.900 -0.140 0.000 1.154 112 G CA 0.526 45.541 45.100 -0.141 0.000 0.784 112 G HN 0.410 nan 8.290 nan 0.000 0.538 113 L N 1.243 122.376 121.223 -0.150 0.000 2.109 113 L HA 0.272 4.612 4.340 -0.000 0.000 0.207 113 L C 3.011 179.658 176.870 -0.371 0.000 1.086 113 L CA 1.833 56.491 54.840 -0.302 0.000 0.760 113 L CB -0.560 41.298 42.059 -0.334 0.000 0.910 113 L HN 0.217 nan 8.230 nan 0.000 0.437 114 A N -1.303 121.408 122.820 -0.181 0.000 1.902 114 A HA -0.298 4.021 4.320 -0.000 0.000 0.217 114 A C 2.263 179.830 177.584 -0.027 0.000 1.181 114 A CA 1.767 53.763 52.037 -0.068 0.000 0.623 114 A CB -0.992 18.010 19.000 0.004 0.000 0.818 114 A HN 0.702 nan 8.150 nan 0.000 0.443 115 H N -0.063 118.894 119.070 -0.188 0.000 2.321 115 H HA -0.019 4.537 4.556 -0.000 0.000 0.300 115 H C 1.739 177.014 175.328 -0.089 0.000 1.087 115 H CA 1.960 57.893 56.048 -0.191 0.000 1.319 115 H CB -0.336 29.105 29.762 -0.535 0.000 1.379 115 H HN 0.348 nan 8.280 nan 0.000 0.501 116 L N -0.491 120.610 121.223 -0.203 0.000 1.989 116 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 116 L C 2.460 179.346 176.870 0.027 0.000 1.071 116 L CA 1.947 56.698 54.840 -0.148 0.000 0.749 116 L CB -0.617 41.407 42.059 -0.059 0.000 0.890 116 L HN 0.538 nan 8.230 nan 0.000 0.431 117 H N -1.531 117.527 119.070 -0.021 0.000 2.457 117 H HA -0.079 4.477 4.556 -0.000 0.000 0.294 117 H C 1.195 176.555 175.328 0.052 0.000 1.064 117 H CA -0.128 55.950 56.048 0.051 0.000 1.330 117 H CB 0.159 29.939 29.762 0.030 0.000 1.395 117 H HN 0.247 nan 8.280 nan 0.000 0.541 118 M N 2.287 121.954 119.600 0.110 0.000 2.188 118 M HA 0.011 4.491 4.480 -0.000 0.000 0.354 118 M C -0.056 176.250 176.300 0.010 0.000 1.342 118 M CA -0.040 55.296 55.300 0.060 0.000 1.117 118 M CB 0.678 33.306 32.600 0.047 0.000 1.670 118 M HN 0.119 nan 8.290 nan 0.000 0.466 119 E N 5.607 125.826 120.200 0.033 0.000 2.289 119 E HA 0.297 4.647 4.350 -0.000 0.000 0.278 119 E C -1.421 175.184 176.600 0.007 0.000 1.032 119 E CA -0.400 56.002 56.400 0.004 0.000 0.854 119 E CB 0.792 30.499 29.700 0.013 0.000 1.046 119 E HN 0.741 nan 8.360 nan 0.000 0.409 120 I N 5.513 126.081 120.570 -0.003 0.000 2.330 120 I HA 0.169 4.339 4.170 -0.000 0.000 0.286 120 I C -0.445 175.677 176.117 0.008 0.000 1.025 120 I CA -0.947 60.363 61.300 0.017 0.000 1.197 120 I CB 1.450 39.471 38.000 0.036 0.000 1.358 120 I HN 0.329 nan 8.210 nan 0.000 0.467 121 V N 5.781 125.702 119.914 0.011 0.000 2.614 121 V HA 0.785 4.905 4.120 -0.000 0.000 0.291 121 V C 0.776 176.874 176.094 0.008 0.000 1.049 121 V CA 0.083 62.384 62.300 0.003 0.000 1.038 121 V CB 0.762 32.587 31.823 0.004 0.000 0.980 121 V HN 1.037 nan 8.190 nan 0.000 0.481 122 G N 2.771 111.572 108.800 0.002 0.000 2.356 122 G HA2 0.244 4.203 3.960 -0.000 0.000 0.300 122 G HA3 0.244 4.203 3.960 -0.000 0.000 0.300 122 G C 0.367 175.268 174.900 0.001 0.000 1.331 122 G CA 0.115 45.218 45.100 0.005 0.000 0.905 122 G HN 0.853 nan 8.290 nan 0.000 0.587 123 T N -2.462 112.094 114.554 0.004 0.000 2.788 123 T HA -0.025 4.324 4.350 -0.000 0.000 0.268 123 T C 1.105 175.807 174.700 0.002 0.000 1.044 123 T CA 1.822 63.923 62.100 0.002 0.000 1.139 123 T CB 0.007 68.878 68.868 0.005 0.000 0.867 123 T HN 0.372 nan 8.240 nan 0.000 0.454 124 Q N 1.871 121.676 119.800 0.008 0.000 2.640 124 Q HA 0.440 4.780 4.340 -0.000 0.000 0.389 124 Q C 0.471 176.478 176.000 0.013 0.000 1.012 124 Q CA -0.262 55.548 55.803 0.012 0.000 1.060 124 Q CB 0.561 29.312 28.738 0.020 0.000 1.332 124 Q HN 0.642 nan 8.270 nan 0.000 0.418 125 G N 0.812 109.613 108.800 0.002 0.000 2.572 125 G HA2 0.253 4.213 3.960 -0.000 0.000 0.261 125 G HA3 0.253 4.213 3.960 -0.000 0.000 0.261 125 G C -0.482 174.411 174.900 -0.012 0.000 1.197 125 G CA -0.286 44.813 45.100 -0.002 0.000 0.870 125 G HN 0.146 nan 8.290 nan 0.000 0.548 126 K N 1.611 122.001 120.400 -0.016 0.000 2.323 126 K HA 0.429 4.749 4.320 -0.000 0.000 0.259 126 K C -2.502 174.060 176.600 -0.062 0.000 0.947 126 K CA -1.975 54.289 56.287 -0.038 0.000 0.819 126 K CB 2.582 35.060 32.500 -0.036 0.000 1.109 126 K HN 0.260 nan 8.250 nan 0.000 0.429 127 P HA 0.107 nan 4.420 nan 0.000 0.276 127 P C -0.847 176.396 177.300 -0.094 0.000 1.244 127 P CA -0.432 62.604 63.100 -0.107 0.000 0.801 127 P CB 1.057 32.676 31.700 -0.135 0.000 1.006 128 A N 2.393 125.155 122.820 -0.097 0.000 2.425 128 A HA 0.463 4.783 4.320 -0.000 0.000 0.249 128 A C 0.236 177.846 177.584 0.044 0.000 1.084 128 A CA -0.120 51.916 52.037 -0.002 0.000 0.781 128 A CB -0.584 18.433 19.000 0.029 0.000 1.019 128 A HN 0.484 nan 8.150 nan 0.000 0.490 129 I N 0.885 121.604 120.570 0.249 0.000 2.533 129 I HA 0.543 4.713 4.170 -0.000 0.000 0.290 129 I C 0.207 176.547 176.117 0.372 0.000 1.056 129 I CA -0.439 61.021 61.300 0.266 0.000 1.057 129 I CB 2.220 40.248 38.000 0.047 0.000 1.240 129 I HN 0.693 nan 8.210 nan 0.000 0.423 130 A N 3.976 126.966 122.820 0.284 0.000 2.304 130 A HA 0.391 4.711 4.320 -0.000 0.000 0.323 130 A C 0.450 178.088 177.584 0.090 0.000 1.195 130 A CA -0.423 51.679 52.037 0.109 0.000 0.826 130 A CB 0.635 19.515 19.000 -0.200 0.000 1.184 130 A HN 0.913 nan 8.150 nan 0.000 0.496 131 H N 1.913 121.019 119.070 0.061 0.000 2.307 131 H HA -0.045 4.511 4.556 -0.000 0.000 0.303 131 H C 0.658 175.986 175.328 -0.001 0.000 1.073 131 H CA 2.172 58.227 56.048 0.011 0.000 1.338 131 H CB 0.117 29.889 29.762 0.015 0.000 1.389 131 H HN 0.916 nan 8.280 nan 0.000 0.503 132 R N -0.681 119.966 120.500 0.244 0.000 3.840 132 R HA -0.172 4.168 4.340 -0.000 0.000 0.464 132 R C -0.508 175.932 176.300 0.233 0.000 0.986 132 R CA 1.112 57.323 56.100 0.186 0.000 1.305 132 R CB -1.469 28.852 30.300 0.035 0.000 1.950 132 R HN 0.357 nan 8.270 nan 0.000 0.526 133 D N -0.105 120.548 120.400 0.422 0.000 3.120 133 D HA 0.125 4.764 4.640 -0.000 0.000 0.331 133 D C -1.066 175.304 176.300 0.118 0.000 1.595 133 D CA -0.386 53.772 54.000 0.263 0.000 0.771 133 D CB 0.320 41.243 40.800 0.205 0.000 1.274 133 D HN 0.047 nan 8.370 nan 0.000 0.503 134 L N 2.109 123.264 121.223 -0.114 0.000 2.410 134 L HA 0.395 4.735 4.340 -0.000 0.000 0.273 134 L C 0.011 176.648 176.870 -0.388 0.000 1.152 134 L CA 0.767 55.351 54.840 -0.427 0.000 0.855 134 L CB 0.115 41.937 42.059 -0.395 0.000 1.129 134 L HN 0.200 nan 8.230 nan 0.000 0.463 135 K N 0.789 120.922 120.400 -0.445 0.000 2.615 135 K HA 0.342 4.661 4.320 -0.000 0.000 0.291 135 K C 0.309 176.751 176.600 -0.263 0.000 1.017 135 K CA -0.129 55.709 56.287 -0.749 0.000 0.882 135 K CB 0.818 32.640 32.500 -1.131 0.000 1.522 135 K HN 0.319 nan 8.250 nan 0.000 0.412 136 S N -0.033 115.637 115.700 -0.050 0.000 2.447 136 S HA -0.108 4.362 4.470 -0.000 0.000 0.233 136 S C 1.129 175.810 174.600 0.134 0.000 1.006 136 S CA 0.744 59.041 58.200 0.162 0.000 0.957 136 S CB -0.388 63.052 63.200 0.399 0.000 0.773 136 S HN 0.607 nan 8.310 nan 0.000 0.507 137 K N 1.704 122.113 120.400 0.015 0.000 2.432 137 K HA 0.061 4.381 4.320 -0.000 0.000 0.196 137 K C 0.460 177.059 176.600 -0.001 0.000 1.038 137 K CA 0.924 57.199 56.287 -0.020 0.000 0.986 137 K CB -0.135 32.255 32.500 -0.182 0.000 0.782 137 K HN 0.685 nan 8.250 nan 0.000 0.485 138 N N -0.031 118.664 118.700 -0.008 0.000 2.238 138 N HA 0.135 4.874 4.740 -0.000 0.000 0.235 138 N C -0.367 175.174 175.510 0.052 0.000 1.209 138 N CA -0.219 52.855 53.050 0.040 0.000 0.879 138 N CB 0.237 38.767 38.487 0.070 0.000 1.136 138 N HN -0.042 nan 8.380 nan 0.000 0.517 139 I N 1.053 121.643 120.570 0.033 0.000 2.404 139 I HA 0.372 4.541 4.170 -0.000 0.000 0.293 139 I C -0.410 175.725 176.117 0.031 0.000 0.992 139 I CA -0.919 60.398 61.300 0.027 0.000 1.149 139 I CB 1.732 39.742 38.000 0.016 0.000 1.315 139 I HN -0.105 nan 8.210 nan 0.000 0.446 140 L N 6.161 127.390 121.223 0.010 0.000 2.334 140 L HA 0.597 4.937 4.340 -0.000 0.000 0.273 140 L C -0.625 176.169 176.870 -0.127 0.000 1.013 140 L CA -1.097 53.732 54.840 -0.019 0.000 0.816 140 L CB 2.079 44.155 42.059 0.029 0.000 1.278 140 L HN 0.228 nan 8.230 nan 0.000 0.431 141 V N 2.137 121.961 119.914 -0.150 0.000 2.370 141 V HA 0.302 4.422 4.120 -0.000 0.000 0.283 141 V C 0.146 176.126 176.094 -0.189 0.000 1.023 141 V CA -0.853 61.282 62.300 -0.276 0.000 0.857 141 V CB 1.258 32.730 31.823 -0.585 0.000 0.985 141 V HN 0.673 nan 8.190 nan 0.000 0.443 142 K N 2.718 122.961 120.400 -0.261 0.000 2.102 142 K HA 0.299 4.619 4.320 -0.000 0.000 0.244 142 K C 1.129 177.743 176.600 0.023 0.000 1.021 142 K CA -0.618 55.548 56.287 -0.202 0.000 0.913 142 K CB 1.059 33.399 32.500 -0.266 0.000 1.062 142 K HN 0.504 nan 8.250 nan 0.000 0.485 143 K N 1.303 121.736 120.400 0.054 0.000 2.211 143 K HA -0.165 4.155 4.320 -0.000 0.000 0.204 143 K C 1.058 177.697 176.600 0.065 0.000 1.047 143 K CA 1.680 58.005 56.287 0.063 0.000 0.935 143 K CB -0.002 32.508 32.500 0.016 0.000 0.728 143 K HN 0.563 nan 8.250 nan 0.000 0.452 144 N N -0.446 118.263 118.700 0.016 0.000 2.370 144 N HA 0.018 4.758 4.740 -0.000 0.000 0.198 144 N C 0.711 176.201 175.510 -0.034 0.000 1.156 144 N CA 0.858 53.905 53.050 -0.005 0.000 0.839 144 N CB 0.404 38.883 38.487 -0.013 0.000 0.989 144 N HN 0.288 nan 8.380 nan 0.000 0.468 145 G N -0.399 108.366 108.800 -0.058 0.000 2.159 145 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.256 145 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.256 145 G C 0.126 174.931 174.900 -0.158 0.000 0.977 145 G CA 0.764 45.789 45.100 -0.126 0.000 0.652 145 G HN 0.835 nan 8.290 nan 0.000 0.531 146 T N -2.324 112.147 114.554 -0.139 0.000 2.952 146 T HA 0.690 5.040 4.350 -0.000 0.000 0.286 146 T C 0.448 175.051 174.700 -0.163 0.000 1.024 146 T CA -0.245 61.780 62.100 -0.126 0.000 1.029 146 T CB 2.415 71.235 68.868 -0.081 0.000 1.094 146 T HN 0.566 nan 8.240 nan 0.000 0.515 147 C N 1.308 120.534 119.300 -0.122 0.000 2.349 147 C HA 0.889 5.349 4.460 -0.000 0.000 0.361 147 C C 0.619 175.565 174.990 -0.073 0.000 1.189 147 C CA -0.747 58.201 59.018 -0.117 0.000 2.155 147 C CB 0.262 27.961 27.740 -0.069 0.000 2.336 147 C HN 1.262 nan 8.230 nan 0.000 0.540 148 C N 0.787 120.047 119.300 -0.067 0.000 2.608 148 C HA 0.705 5.164 4.460 -0.000 0.000 0.325 148 C C -0.760 174.258 174.990 0.045 0.000 1.147 148 C CA -0.846 58.174 59.018 0.004 0.000 1.359 148 C CB -0.903 26.832 27.740 -0.008 0.000 1.912 148 C HN 0.822 nan 8.230 nan 0.000 0.466 149 I N 3.369 123.986 120.570 0.079 0.000 2.441 149 I HA 0.548 4.718 4.170 -0.000 0.000 0.287 149 I C 0.923 177.148 176.117 0.182 0.000 1.049 149 I CA 0.463 61.820 61.300 0.094 0.000 1.381 149 I CB 1.083 39.121 38.000 0.064 0.000 1.409 149 I HN 1.025 nan 8.210 nan 0.000 0.523 150 A N 4.434 127.378 122.820 0.207 0.000 2.468 150 A HA 0.551 4.870 4.320 -0.000 0.000 0.270 150 A C -0.682 177.094 177.584 0.320 0.000 1.217 150 A CA -0.448 51.762 52.037 0.289 0.000 0.908 150 A CB 0.476 19.619 19.000 0.239 0.000 1.423 150 A HN 0.907 nan 8.150 nan 0.000 0.459 151 D N -0.952 119.634 120.400 0.310 0.000 3.284 151 D HA -0.155 4.484 4.640 -0.000 0.000 0.205 151 D C -0.396 175.906 176.300 0.003 0.000 1.175 151 D CA 1.017 55.153 54.000 0.225 0.000 0.970 151 D CB -1.572 39.343 40.800 0.192 0.000 0.803 151 D HN 0.454 nan 8.370 nan 0.000 0.386 152 L N 1.262 122.414 121.223 -0.117 0.000 2.741 152 L HA 0.327 4.667 4.340 -0.000 0.000 0.237 152 L C 2.496 179.204 176.870 -0.269 0.000 1.178 152 L CA 0.051 54.654 54.840 -0.395 0.000 0.973 152 L CB 0.240 41.940 42.059 -0.598 0.000 1.255 152 L HN 0.476 nan 8.230 nan 0.000 0.498 153 G N 0.538 109.282 108.800 -0.094 0.000 2.470 153 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.220 153 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.220 153 G C 1.335 176.203 174.900 -0.054 0.000 1.121 153 G CA 0.465 45.550 45.100 -0.025 0.000 0.766 153 G HN 0.358 nan 8.290 nan 0.000 0.553 154 L N 0.490 121.652 121.223 -0.102 0.000 2.667 154 L HA 0.397 4.737 4.340 -0.000 0.000 0.232 154 L C 1.600 178.376 176.870 -0.157 0.000 1.138 154 L CA -0.549 54.239 54.840 -0.086 0.000 0.921 154 L CB 0.124 42.163 42.059 -0.035 0.000 1.180 154 L HN 0.185 nan 8.230 nan 0.000 0.487 155 A N 0.958 123.648 122.820 -0.217 0.000 2.448 155 A HA 0.394 4.714 4.320 -0.000 0.000 0.239 155 A C 0.029 177.514 177.584 -0.166 0.000 1.080 155 A CA -0.047 51.865 52.037 -0.208 0.000 0.779 155 A CB 0.319 19.179 19.000 -0.234 0.000 1.026 155 A HN 0.094 nan 8.150 nan 0.000 0.499 156 V N -0.323 119.512 119.914 -0.132 0.000 2.656 156 V HA 0.760 4.880 4.120 -0.000 0.000 0.307 156 V C -0.300 175.830 176.094 0.059 0.000 1.051 156 V CA -1.071 61.173 62.300 -0.093 0.000 0.893 156 V CB 1.535 33.216 31.823 -0.237 0.000 0.999 156 V HN 0.899 nan 8.190 nan 0.000 0.426 157 R N 1.410 121.904 120.500 -0.011 0.000 2.532 157 R HA 0.548 4.887 4.340 -0.000 0.000 0.295 157 R C -1.135 175.064 176.300 -0.169 0.000 0.968 157 R CA -0.824 55.233 56.100 -0.071 0.000 0.916 157 R CB 1.745 31.984 30.300 -0.101 0.000 1.124 157 R HN 0.951 nan 8.270 nan 0.000 0.463 158 H N 0.764 119.480 119.070 -0.590 0.000 2.467 158 H HA 0.152 4.708 4.556 -0.000 0.000 0.326 158 H C -1.195 173.885 175.328 -0.413 0.000 1.094 158 H CA -0.729 54.856 56.048 -0.771 0.000 1.253 158 H CB 1.204 29.920 29.762 -1.743 0.000 1.439 158 H HN 0.465 nan 8.280 nan 0.000 0.479 159 D N 2.634 122.623 120.400 -0.684 0.000 2.473 159 D HA 0.102 4.742 4.640 -0.000 0.000 0.226 159 D C 0.810 176.653 176.300 -0.763 0.000 1.089 159 D CA -0.049 53.636 54.000 -0.525 0.000 0.883 159 D CB 0.661 41.291 40.800 -0.283 0.000 1.029 159 D HN 0.562 nan 8.370 nan 0.000 0.517 160 S N 2.634 117.918 115.700 -0.693 0.000 2.419 160 S HA -0.227 4.242 4.470 -0.000 0.000 0.235 160 S C 2.058 176.526 174.600 -0.220 0.000 1.019 160 S CA 0.750 58.676 58.200 -0.456 0.000 0.982 160 S CB -0.248 62.843 63.200 -0.181 0.000 0.789 160 S HN 0.448 nan 8.310 nan 0.000 0.490 161 A N 1.623 124.331 122.820 -0.186 0.000 2.015 161 A HA 0.033 4.353 4.320 -0.000 0.000 0.219 161 A C 2.346 179.879 177.584 -0.084 0.000 1.163 161 A CA 1.790 53.764 52.037 -0.104 0.000 0.646 161 A CB -0.866 18.081 19.000 -0.089 0.000 0.806 161 A HN 0.840 nan 8.150 nan 0.000 0.448 162 T N -5.694 108.791 114.554 -0.115 0.000 3.016 162 T HA 0.264 4.614 4.350 -0.000 0.000 0.271 162 T C 0.217 174.898 174.700 -0.031 0.000 0.968 162 T CA 0.809 62.872 62.100 -0.061 0.000 0.891 162 T CB 0.115 68.949 68.868 -0.056 0.000 1.149 162 T HN 0.310 nan 8.240 nan 0.000 0.524 163 D N 2.031 122.383 120.400 -0.079 0.000 2.705 163 D HA -0.145 4.495 4.640 -0.000 0.000 0.240 163 D C -0.035 176.356 176.300 0.152 0.000 1.137 163 D CA 1.404 55.476 54.000 0.120 0.000 0.677 163 D CB -1.415 39.501 40.800 0.193 0.000 1.049 163 D HN 0.862 nan 8.370 nan 0.000 0.427 164 T N -1.815 112.753 114.554 0.024 0.000 2.906 164 T HA 0.729 5.078 4.350 -0.000 0.000 0.295 164 T C 0.660 175.400 174.700 0.066 0.000 1.075 164 T CA -0.783 61.360 62.100 0.072 0.000 1.005 164 T CB 1.800 70.678 68.868 0.016 0.000 1.136 164 T HN 0.443 nan 8.240 nan 0.000 0.498 165 I N -0.654 119.981 120.570 0.109 0.000 2.863 165 I HA 0.750 4.920 4.170 -0.000 0.000 0.311 165 I C -0.483 175.647 176.117 0.022 0.000 1.026 165 I CA -1.140 60.210 61.300 0.083 0.000 1.077 165 I CB 1.691 39.789 38.000 0.163 0.000 1.262 165 I HN 0.782 nan 8.210 nan 0.000 0.461 173 V N -0.581 119.384 119.914 0.085 0.000 3.432 173 V HA 0.836 4.955 4.120 -0.000 0.000 0.304 173 V C 0.837 176.985 176.094 0.090 0.000 1.107 173 V CA 0.538 62.889 62.300 0.084 0.000 1.153 173 V CB 0.687 32.563 31.823 0.088 0.000 1.072 173 V HN 0.524 nan 8.190 nan 0.000 0.485 174 G N 0.998 109.849 108.800 0.085 0.000 2.423 174 G HA2 0.099 4.058 3.960 -0.000 0.000 0.684 174 G HA3 0.099 4.058 3.960 -0.000 0.000 0.684 174 G C -0.516 174.438 174.900 0.091 0.000 1.309 174 G CA -0.420 44.738 45.100 0.097 0.000 0.950 174 G HN 1.271 nan 8.290 nan 0.000 0.587 175 T N 1.639 116.259 114.554 0.111 0.000 2.737 175 T HA 0.363 4.713 4.350 -0.000 0.000 0.296 175 T C 1.644 176.447 174.700 0.171 0.000 0.922 175 T CA 0.089 62.267 62.100 0.131 0.000 1.079 175 T CB 1.388 70.344 68.868 0.146 0.000 0.892 175 T HN 0.644 nan 8.240 nan 0.000 0.514 176 K N 2.577 123.045 120.400 0.112 0.000 2.015 176 K HA -0.182 4.138 4.320 -0.000 0.000 0.216 176 K C 2.303 178.955 176.600 0.085 0.000 1.052 176 K CA 1.485 57.819 56.287 0.077 0.000 0.937 176 K CB -0.150 32.369 32.500 0.032 0.000 0.719 176 K HN 0.428 nan 8.250 nan 0.000 0.446 177 R N -0.646 119.916 120.500 0.103 0.000 2.117 177 R HA -0.190 4.149 4.340 -0.000 0.000 0.243 177 R C 1.364 177.679 176.300 0.024 0.000 1.143 177 R CA 1.782 57.899 56.100 0.029 0.000 0.968 177 R CB -0.185 30.126 30.300 0.018 0.000 0.863 177 R HN 0.353 nan 8.270 nan 0.000 0.444 178 Y N -0.388 120.001 120.300 0.147 0.000 2.457 178 Y HA 0.212 4.762 4.550 -0.000 0.000 0.263 178 Y C 0.501 176.575 175.900 0.290 0.000 1.164 178 Y CA -0.469 57.758 58.100 0.212 0.000 1.274 178 Y CB 0.303 38.853 38.460 0.150 0.000 1.097 178 Y HN -0.054 nan 8.280 nan 0.000 0.523 179 M N 1.049 120.826 119.600 0.295 0.000 2.252 179 M HA 0.158 4.638 4.480 -0.000 0.000 0.348 179 M C 0.688 177.010 176.300 0.036 0.000 1.334 179 M CA -0.122 55.279 55.300 0.169 0.000 1.071 179 M CB 0.429 33.067 32.600 0.063 0.000 1.763 179 M HN 0.211 nan 8.290 nan 0.000 0.452 180 A N 5.413 128.186 122.820 -0.079 0.000 2.406 180 A HA 0.238 4.558 4.320 -0.000 0.000 0.243 180 A C -1.701 175.608 177.584 -0.459 0.000 1.082 180 A CA -1.212 50.502 52.037 -0.539 0.000 0.786 180 A CB -0.377 18.476 19.000 -0.246 0.000 1.029 180 A HN 0.618 nan 8.150 nan 0.000 0.495 181 P HA -0.230 nan 4.420 nan 0.000 0.216 181 P C 1.330 178.511 177.300 -0.198 0.000 1.153 181 P CA 1.806 64.713 63.100 -0.321 0.000 0.858 181 P CB 0.060 31.599 31.700 -0.269 0.000 0.789 182 E N -0.406 119.688 120.200 -0.178 0.000 2.204 182 E HA -0.097 4.252 4.350 -0.000 0.000 0.194 182 E C 1.782 178.316 176.600 -0.109 0.000 0.989 182 E CA 1.238 57.562 56.400 -0.126 0.000 0.824 182 E CB -1.210 28.418 29.700 -0.120 0.000 0.756 182 E HN 0.127 nan 8.360 nan 0.000 0.477 183 V N 1.609 121.457 119.914 -0.110 0.000 2.407 183 V HA -0.145 3.974 4.120 -0.000 0.000 0.245 183 V C 2.593 178.653 176.094 -0.057 0.000 1.041 183 V CA 0.964 63.228 62.300 -0.061 0.000 1.040 183 V CB -0.440 31.371 31.823 -0.020 0.000 0.671 183 V HN 0.167 nan 8.190 nan 0.000 0.455 184 L N 1.176 122.346 121.223 -0.088 0.000 2.083 184 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 184 L C 1.983 178.810 176.870 -0.073 0.000 1.083 184 L CA 1.891 56.681 54.840 -0.084 0.000 0.752 184 L CB -0.578 41.407 42.059 -0.123 0.000 0.899 184 L HN 0.577 nan 8.230 nan 0.000 0.433 185 D N -2.351 118.002 120.400 -0.078 0.000 2.368 185 D HA -0.050 4.589 4.640 -0.000 0.000 0.218 185 D C 0.556 176.825 176.300 -0.052 0.000 1.112 185 D CA -0.013 53.949 54.000 -0.064 0.000 0.834 185 D CB -0.168 40.591 40.800 -0.068 0.000 0.953 185 D HN 0.168 nan 8.370 nan 0.000 0.505 186 D N -0.342 120.028 120.400 -0.049 0.000 2.882 186 D HA -0.235 4.405 4.640 -0.000 0.000 0.229 186 D C 0.809 177.081 176.300 -0.046 0.000 1.167 186 D CA 1.306 55.283 54.000 -0.038 0.000 0.759 186 D CB -1.217 39.569 40.800 -0.023 0.000 1.088 186 D HN 0.301 nan 8.370 nan 0.000 0.425 187 S N -1.178 114.486 115.700 -0.060 0.000 2.528 187 S HA 0.051 4.520 4.470 -0.000 0.000 0.219 187 S C 1.138 175.692 174.600 -0.078 0.000 0.985 187 S CA -0.310 57.852 58.200 -0.062 0.000 0.914 187 S CB 0.072 63.235 63.200 -0.062 0.000 0.776 187 S HN 0.546 nan 8.310 nan 0.000 0.526 188 I N 3.002 123.515 120.570 -0.096 0.000 2.710 188 I HA 0.083 4.253 4.170 -0.000 0.000 0.286 188 I C -0.102 175.932 176.117 -0.139 0.000 1.181 188 I CA -0.200 61.016 61.300 -0.141 0.000 1.430 188 I CB 0.426 38.311 38.000 -0.193 0.000 1.367 188 I HN 0.114 nan 8.210 nan 0.000 0.577 189 N N 8.295 126.905 118.700 -0.151 0.000 2.415 189 N HA 0.083 4.823 4.740 -0.000 0.000 0.250 189 N C 0.612 176.039 175.510 -0.139 0.000 1.127 189 N CA -0.259 52.731 53.050 -0.100 0.000 0.945 189 N CB 0.870 39.320 38.487 -0.063 0.000 1.196 189 N HN 0.615 nan 8.380 nan 0.000 0.499 190 M N 2.456 122.022 119.600 -0.056 0.000 2.446 190 M HA -0.114 4.365 4.480 -0.000 0.000 0.263 190 M C 0.826 177.253 176.300 0.211 0.000 1.066 190 M CA 1.184 56.529 55.300 0.074 0.000 1.087 190 M CB -0.314 32.379 32.600 0.154 0.000 1.406 190 M HN 0.449 nan 8.290 nan 0.000 0.459 191 K N -1.089 119.394 120.400 0.140 0.000 2.374 191 K HA 0.013 4.333 4.320 -0.000 0.000 0.196 191 K C -0.010 176.733 176.600 0.239 0.000 1.023 191 K CA 0.054 56.453 56.287 0.187 0.000 1.103 191 K CB 0.096 32.672 32.500 0.126 0.000 0.848 191 K HN 0.159 nan 8.250 nan 0.000 0.528 192 H N 0.090 119.188 119.070 0.047 0.000 2.673 192 H HA 0.081 4.637 4.556 -0.000 0.000 0.293 192 H C 0.529 175.883 175.328 0.045 0.000 1.065 192 H CA -1.092 54.973 56.048 0.027 0.000 1.236 192 H CB 0.040 29.760 29.762 -0.070 0.000 1.389 192 H HN -0.011 nan 8.280 nan 0.000 0.481 193 F N 3.437 123.277 119.950 -0.184 0.000 2.091 193 F HA -0.220 4.307 4.527 -0.000 0.000 0.299 193 F C 2.070 177.666 175.800 -0.339 0.000 1.103 193 F CA 2.131 60.046 58.000 -0.141 0.000 1.228 193 F CB 0.136 38.884 39.000 -0.420 0.000 0.984 193 F HN 0.594 nan 8.300 nan 0.000 0.477 194 E N 0.108 119.866 120.200 -0.737 0.000 2.171 194 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 194 E C 2.159 178.467 176.600 -0.486 0.000 0.997 194 E CA 1.630 57.645 56.400 -0.641 0.000 0.810 194 E CB -0.475 28.901 29.700 -0.540 0.000 0.738 194 E HN 0.412 nan 8.360 nan 0.000 0.467 195 S N -0.641 114.795 115.700 -0.440 0.000 2.383 195 S HA -0.083 4.387 4.470 -0.000 0.000 0.227 195 S C 1.475 175.843 174.600 -0.388 0.000 1.026 195 S CA 0.997 59.016 58.200 -0.301 0.000 0.981 195 S CB -0.363 62.661 63.200 -0.292 0.000 0.818 195 S HN 0.304 nan 8.310 nan 0.000 0.472 196 F N 1.767 121.511 119.950 -0.345 0.000 2.186 196 F HA 0.042 4.569 4.527 -0.000 0.000 0.299 196 F C 2.238 177.809 175.800 -0.381 0.000 1.090 196 F CA 0.764 58.570 58.000 -0.322 0.000 1.307 196 F CB -0.405 38.370 39.000 -0.374 0.000 1.019 196 F HN 0.059 nan 8.300 nan 0.000 0.489 197 K N 0.156 120.268 120.400 -0.482 0.000 2.009 197 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 197 K C 2.188 178.635 176.600 -0.255 0.000 1.049 197 K CA 1.597 57.501 56.287 -0.639 0.000 0.929 197 K CB -0.200 31.784 32.500 -0.860 0.000 0.714 197 K HN 0.142 nan 8.250 nan 0.000 0.440 198 R N 0.092 120.479 120.500 -0.187 0.000 2.105 198 R HA -0.121 4.219 4.340 -0.000 0.000 0.239 198 R C 2.293 178.616 176.300 0.038 0.000 1.135 198 R CA 1.294 57.366 56.100 -0.046 0.000 0.967 198 R CB -0.326 29.945 30.300 -0.048 0.000 0.861 198 R HN 0.207 nan 8.270 nan 0.000 0.442 199 A N 1.206 124.037 122.820 0.018 0.000 1.969 199 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 199 A C 1.443 179.140 177.584 0.189 0.000 1.169 199 A CA 1.579 53.673 52.037 0.095 0.000 0.635 199 A CB -0.241 18.799 19.000 0.066 0.000 0.810 199 A HN 0.143 nan 8.150 nan 0.000 0.445 200 D N 0.138 120.636 120.400 0.164 0.000 2.117 200 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 200 D C 1.875 178.265 176.300 0.150 0.000 0.987 200 D CA 0.853 54.965 54.000 0.186 0.000 0.829 200 D CB -0.228 40.741 40.800 0.282 0.000 0.961 200 D HN 0.314 nan 8.370 nan 0.000 0.460 201 I N 0.556 121.219 120.570 0.155 0.000 2.163 201 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 201 I C 2.347 178.519 176.117 0.092 0.000 1.085 201 I CA 1.026 62.375 61.300 0.082 0.000 1.347 201 I CB -1.275 36.776 38.000 0.086 0.000 1.044 201 I HN 0.096 nan 8.210 nan 0.000 0.408 202 Y N 2.136 122.491 120.300 0.091 0.000 2.128 202 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 202 Y C 2.592 178.634 175.900 0.236 0.000 1.154 202 Y CA 2.185 60.401 58.100 0.193 0.000 1.149 202 Y CB -0.406 38.160 38.460 0.176 0.000 0.976 202 Y HN 0.114 nan 8.280 nan 0.000 0.505 203 A N 0.621 123.564 122.820 0.206 0.000 1.902 203 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 203 A C 2.487 180.122 177.584 0.084 0.000 1.181 203 A CA 1.943 54.084 52.037 0.173 0.000 0.623 203 A CB -0.987 18.157 19.000 0.239 0.000 0.818 203 A HN 0.696 nan 8.150 nan 0.000 0.443 204 M N -0.174 119.406 119.600 -0.034 0.000 2.213 204 M HA -0.092 4.388 4.480 -0.000 0.000 0.263 204 M C 1.977 178.078 176.300 -0.332 0.000 1.062 204 M CA 1.702 56.887 55.300 -0.192 0.000 1.105 204 M CB -0.369 32.033 32.600 -0.330 0.000 1.385 204 M HN 0.415 nan 8.290 nan 0.000 0.417 205 G N 0.732 109.380 108.800 -0.253 0.000 2.421 205 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 205 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 205 G C 1.375 176.419 174.900 0.241 0.000 1.171 205 G CA 0.916 45.878 45.100 -0.230 0.000 0.775 205 G HN 0.478 nan 8.290 nan 0.000 0.543 206 L N 0.266 121.694 121.223 0.341 0.000 2.083 206 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 206 L C 2.986 180.121 176.870 0.441 0.000 1.083 206 L CA 0.465 55.490 54.840 0.309 0.000 0.752 206 L CB -0.591 41.445 42.059 -0.039 0.000 0.899 206 L HN 0.091 nan 8.230 nan 0.000 0.433 207 V N -0.616 119.537 119.914 0.399 0.000 2.343 207 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 207 V C 2.376 178.772 176.094 0.504 0.000 1.051 207 V CA 1.705 64.267 62.300 0.437 0.000 1.036 207 V CB -0.627 31.387 31.823 0.320 0.000 0.654 207 V HN 0.212 nan 8.190 nan 0.000 0.451 208 F N -0.897 119.165 119.950 0.186 0.000 2.161 208 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 208 F C 2.155 178.057 175.800 0.169 0.000 1.089 208 F CA 1.046 59.117 58.000 0.119 0.000 1.282 208 F CB -1.053 37.969 39.000 0.036 0.000 1.010 208 F HN 0.318 nan 8.300 nan 0.000 0.485 209 W N 1.528 123.003 121.300 0.291 0.000 2.358 209 W HA -0.166 4.493 4.660 -0.000 0.000 0.303 209 W C 2.245 178.841 176.519 0.128 0.000 1.208 209 W CA 2.039 59.511 57.345 0.211 0.000 1.274 209 W CB -0.426 29.210 29.460 0.293 0.000 1.138 209 W HN 0.076 nan 8.180 nan 0.000 0.515 210 E N 0.073 120.449 120.200 0.293 0.000 2.085 210 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 210 E C 2.106 178.705 176.600 -0.000 0.000 0.994 210 E CA 1.904 58.352 56.400 0.079 0.000 0.801 210 E CB -0.481 29.441 29.700 0.370 0.000 0.743 210 E HN 0.391 nan 8.360 nan 0.000 0.453 211 I N 1.049 121.663 120.570 0.073 0.000 2.233 211 I HA -0.216 3.953 4.170 -0.000 0.000 0.243 211 I C 2.597 178.666 176.117 -0.079 0.000 1.093 211 I CA 0.833 62.142 61.300 0.013 0.000 1.380 211 I CB -0.352 37.647 38.000 -0.002 0.000 1.067 211 I HN 0.058 nan 8.210 nan 0.000 0.413 212 A N 1.012 123.769 122.820 -0.105 0.000 1.978 212 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 212 A C 2.362 179.834 177.584 -0.186 0.000 1.170 212 A CA 1.610 53.566 52.037 -0.134 0.000 0.636 212 A CB -0.650 18.288 19.000 -0.103 0.000 0.810 212 A HN 0.349 nan 8.150 nan 0.000 0.448 213 R N -1.027 119.285 120.500 -0.313 0.000 2.120 213 R HA -0.051 4.289 4.340 -0.000 0.000 0.234 213 R C 1.673 177.864 176.300 -0.182 0.000 1.123 213 R CA 1.121 57.020 56.100 -0.335 0.000 0.975 213 R CB -0.168 29.787 30.300 -0.574 0.000 0.866 213 R HN 0.295 nan 8.270 nan 0.000 0.446 214 R N 0.024 120.428 120.500 -0.160 0.000 2.310 214 R HA 0.057 4.396 4.340 -0.000 0.000 0.202 214 R C 0.399 176.614 176.300 -0.141 0.000 0.933 214 R CA 0.001 56.006 56.100 -0.159 0.000 1.054 214 R CB -0.760 29.466 30.300 -0.123 0.000 0.985 214 R HN 0.123 nan 8.270 nan 0.000 0.489 215 C N 1.983 121.229 119.300 -0.090 0.000 2.624 215 C HA 0.347 4.807 4.460 -0.000 0.000 0.397 215 C C 1.154 176.138 174.990 -0.010 0.000 1.331 215 C CA -0.211 58.770 59.018 -0.061 0.000 1.716 215 C CB -0.663 27.041 27.740 -0.061 0.000 2.452 215 C HN 0.398 nan 8.230 nan 0.000 0.586 221 H N 2.778 121.815 119.070 -0.056 0.000 2.935 221 H HA 0.724 5.279 4.556 -0.000 0.000 0.297 221 H C -1.491 173.785 175.328 -0.088 0.000 1.423 221 H CA -0.920 55.083 56.048 -0.075 0.000 1.161 221 H CB 0.825 30.541 29.762 -0.077 0.000 1.841 221 H HN 0.265 nan 8.280 nan 0.000 0.506 222 E N 0.431 120.690 120.200 0.097 0.000 2.248 222 E HA 0.317 4.667 4.350 -0.000 0.000 0.272 222 E C -0.679 175.948 176.600 0.045 0.000 1.008 222 E CA -0.730 55.668 56.400 -0.003 0.000 0.856 222 E CB 0.725 30.348 29.700 -0.128 0.000 1.120 222 E HN 0.721 nan 8.360 nan 0.000 0.397 223 D N -0.077 120.304 120.400 -0.032 0.000 2.357 223 D HA -0.001 4.639 4.640 -0.000 0.000 0.242 223 D C -0.561 175.636 176.300 -0.173 0.000 1.153 223 D CA -0.415 53.557 54.000 -0.046 0.000 0.918 223 D CB 0.190 40.958 40.800 -0.054 0.000 1.181 223 D HN 0.365 nan 8.370 nan 0.000 0.435 224 Y N 0.544 120.724 120.300 -0.201 0.000 2.497 224 Y HA 0.228 4.778 4.550 -0.000 0.000 0.334 224 Y C -0.411 175.340 175.900 -0.249 0.000 1.199 224 Y CA 0.539 58.495 58.100 -0.240 0.000 1.425 224 Y CB 0.507 38.817 38.460 -0.251 0.000 1.291 224 Y HN 0.249 nan 8.280 nan 0.000 0.562 225 Q N 5.219 124.052 119.800 -1.612 0.000 2.426 225 Q HA 0.345 4.685 4.340 -0.000 0.000 0.278 225 Q C -1.341 174.236 176.000 -0.705 0.000 1.007 225 Q CA -0.830 54.360 55.803 -1.022 0.000 0.850 225 Q CB 2.304 30.424 28.738 -1.029 0.000 1.427 225 Q HN 0.822 nan 8.270 nan 0.000 0.391 226 L N 3.142 124.322 121.223 -0.072 0.000 2.453 226 L HA 0.377 4.716 4.340 -0.000 0.000 0.261 226 L C -1.876 175.159 176.870 0.274 0.000 1.179 226 L CA -1.554 53.434 54.840 0.246 0.000 0.813 226 L CB 0.476 42.729 42.059 0.323 0.000 1.110 226 L HN 0.290 nan 8.230 nan 0.000 0.466 227 P HA -0.012 nan 4.420 nan 0.000 0.271 227 P C -0.986 176.122 177.300 -0.321 0.000 1.216 227 P CA 0.181 63.010 63.100 -0.452 0.000 0.771 227 P CB 0.388 31.689 31.700 -0.665 0.000 0.864 228 Y N 0.051 120.122 120.300 -0.381 0.000 4.569 228 Y HA -0.283 4.266 4.550 -0.000 0.000 0.237 228 Y C 1.548 177.340 175.900 -0.181 0.000 1.090 228 Y CA 0.930 58.842 58.100 -0.314 0.000 2.052 228 Y CB -3.491 34.795 38.460 -0.290 0.000 1.621 228 Y HN 0.485 nan 8.280 nan 0.000 0.682 229 Y N 0.477 120.770 120.300 -0.012 0.000 2.256 229 Y HA -0.116 4.433 4.550 -0.000 0.000 0.288 229 Y C 1.545 177.466 175.900 0.035 0.000 1.155 229 Y CA 1.619 59.744 58.100 0.041 0.000 1.203 229 Y CB -0.328 38.172 38.460 0.067 0.000 0.980 229 Y HN 0.310 nan 8.280 nan 0.000 0.530 230 D N -0.450 119.470 120.400 -0.800 0.000 2.427 230 D HA 0.129 4.768 4.640 -0.000 0.000 0.224 230 D C 0.744 176.882 176.300 -0.271 0.000 1.157 230 D CA 0.121 53.798 54.000 -0.537 0.000 0.828 230 D CB -0.283 40.067 40.800 -0.750 0.000 0.974 230 D HN 0.551 nan 8.370 nan 0.000 0.498 231 L N -0.618 120.499 121.223 -0.176 0.000 3.017 231 L HA 0.242 4.582 4.340 -0.000 0.000 0.265 231 L C 0.049 176.869 176.870 -0.083 0.000 1.128 231 L CA -0.162 54.612 54.840 -0.110 0.000 0.984 231 L CB 1.090 43.101 42.059 -0.080 0.000 1.464 231 L HN 0.046 nan 8.230 nan 0.000 0.556 232 V N -3.527 116.351 119.914 -0.059 0.000 3.078 232 V HA 0.703 4.822 4.120 -0.000 0.000 0.311 232 V C -2.635 173.451 176.094 -0.013 0.000 1.138 232 V CA -1.697 60.573 62.300 -0.051 0.000 1.007 232 V CB 1.588 33.365 31.823 -0.077 0.000 1.045 232 V HN -0.128 nan 8.190 nan 0.000 0.432 233 P HA 0.336 nan 4.420 nan 0.000 0.277 233 P C -0.095 177.222 177.300 0.028 0.000 1.271 233 P CA -0.132 62.974 63.100 0.011 0.000 0.795 233 P CB 0.768 32.470 31.700 0.003 0.000 1.101 234 S N -0.256 115.469 115.700 0.042 0.000 2.572 234 S HA 0.046 4.516 4.470 -0.000 0.000 0.279 234 S C 0.257 174.877 174.600 0.034 0.000 1.341 234 S CA 0.293 58.525 58.200 0.053 0.000 1.043 234 S CB -0.580 62.656 63.200 0.060 0.000 0.887 234 S HN 0.738 nan 8.310 nan 0.000 0.516 235 D N 1.368 121.790 120.400 0.036 0.000 2.737 235 D HA -0.108 4.532 4.640 -0.000 0.000 0.238 235 D C -2.269 174.039 176.300 0.012 0.000 1.157 235 D CA 0.041 54.055 54.000 0.023 0.000 0.694 235 D CB -0.572 40.236 40.800 0.013 0.000 1.021 235 D HN 0.266 nan 8.370 nan 0.000 0.420 236 P HA 0.161 nan 4.420 nan 0.000 0.272 236 P C -0.000 177.291 177.300 -0.014 0.000 1.223 236 P CA -0.414 62.679 63.100 -0.012 0.000 0.784 236 P CB 1.118 32.799 31.700 -0.031 0.000 0.923 237 S N 0.585 116.271 115.700 -0.024 0.000 2.681 237 S HA 0.194 4.663 4.470 -0.000 0.000 0.270 237 S C 1.452 176.031 174.600 -0.035 0.000 1.209 237 S CA -0.709 57.478 58.200 -0.022 0.000 0.988 237 S CB 0.252 63.440 63.200 -0.021 0.000 1.006 237 S HN 0.202 nan 8.310 nan 0.000 0.558 238 V N 1.242 121.140 119.914 -0.028 0.000 2.295 238 V HA -0.129 3.991 4.120 -0.000 0.000 0.246 238 V C 2.770 178.829 176.094 -0.057 0.000 1.049 238 V CA 2.002 64.279 62.300 -0.039 0.000 1.024 238 V CB -1.074 30.734 31.823 -0.024 0.000 0.648 238 V HN 0.816 nan 8.190 nan 0.000 0.447 239 E N 0.279 120.450 120.200 -0.048 0.000 2.077 239 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 239 E C 2.229 178.787 176.600 -0.070 0.000 0.989 239 E CA 1.413 57.780 56.400 -0.054 0.000 0.800 239 E CB -0.267 29.409 29.700 -0.041 0.000 0.746 239 E HN 0.724 nan 8.360 nan 0.000 0.452 240 E N -0.068 120.090 120.200 -0.069 0.000 2.077 240 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 240 E C 2.073 178.597 176.600 -0.128 0.000 0.989 240 E CA 0.885 57.235 56.400 -0.084 0.000 0.800 240 E CB -0.057 29.602 29.700 -0.068 0.000 0.746 240 E HN 0.154 nan 8.360 nan 0.000 0.452 241 M N 0.264 119.779 119.600 -0.142 0.000 2.099 241 M HA -0.100 4.380 4.480 -0.000 0.000 0.262 241 M C 2.298 178.465 176.300 -0.221 0.000 1.067 241 M CA 1.347 56.515 55.300 -0.220 0.000 1.124 241 M CB -0.888 31.597 32.600 -0.192 0.000 1.353 241 M HN 0.026 nan 8.290 nan 0.000 0.410 242 R N 0.722 121.129 120.500 -0.154 0.000 2.091 242 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 242 R C 2.106 178.328 176.300 -0.130 0.000 1.136 242 R CA 1.618 57.636 56.100 -0.136 0.000 0.959 242 R CB -0.008 30.234 30.300 -0.097 0.000 0.856 242 R HN 0.337 nan 8.270 nan 0.000 0.437 243 K N -0.413 119.917 120.400 -0.117 0.000 2.097 243 K HA -0.103 4.216 4.320 -0.000 0.000 0.206 243 K C 1.994 178.523 176.600 -0.118 0.000 1.049 243 K CA 1.540 57.766 56.287 -0.101 0.000 0.933 243 K CB 0.053 32.503 32.500 -0.085 0.000 0.717 243 K HN 0.079 nan 8.250 nan 0.000 0.442 244 V N 0.522 120.338 119.914 -0.164 0.000 2.302 244 V HA -0.156 3.964 4.120 -0.000 0.000 0.243 244 V C 2.186 178.162 176.094 -0.196 0.000 1.036 244 V CA 1.249 63.437 62.300 -0.186 0.000 1.020 244 V CB -0.061 31.604 31.823 -0.264 0.000 0.657 244 V HN 0.034 nan 8.190 nan 0.000 0.453 245 V N -1.125 118.629 119.914 -0.267 0.000 2.488 245 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 245 V C 2.323 178.333 176.094 -0.139 0.000 1.046 245 V CA 1.998 64.162 62.300 -0.226 0.000 1.053 245 V CB -0.340 31.298 31.823 -0.308 0.000 0.679 245 V HN 0.615 nan 8.190 nan 0.000 0.458 246 C N -0.670 118.550 119.300 -0.133 0.000 2.541 246 C HA 0.070 4.530 4.460 -0.000 0.000 0.284 246 C C 2.610 177.557 174.990 -0.071 0.000 1.341 246 C CA 0.109 59.069 59.018 -0.097 0.000 1.732 246 C CB -0.385 27.296 27.740 -0.098 0.000 2.126 246 C HN 0.575 nan 8.230 nan 0.000 0.505 247 E N 0.595 120.751 120.200 -0.074 0.000 2.042 247 E HA -0.189 4.160 4.350 -0.000 0.000 0.189 247 E C 1.991 178.562 176.600 -0.049 0.000 0.974 247 E CA 0.689 57.056 56.400 -0.056 0.000 0.806 247 E CB -0.285 29.381 29.700 -0.056 0.000 0.769 247 E HN 0.582 nan 8.360 nan 0.000 0.451 248 Q N 0.926 120.690 119.800 -0.059 0.000 2.432 248 Q HA -0.052 4.288 4.340 -0.000 0.000 0.205 248 Q C -0.284 175.693 176.000 -0.039 0.000 0.945 248 Q CA 0.341 56.115 55.803 -0.048 0.000 0.924 248 Q CB 0.154 28.858 28.738 -0.057 0.000 1.016 248 Q HN 0.025 nan 8.270 nan 0.000 0.503 249 K N 0.405 120.778 120.400 -0.045 0.000 3.077 249 K HA -0.187 4.133 4.320 -0.000 0.000 0.264 249 K C -0.854 175.738 176.600 -0.014 0.000 1.008 249 K CA 0.229 56.501 56.287 -0.025 0.000 0.740 249 K CB -1.795 30.703 32.500 -0.004 0.000 1.273 249 K HN 0.304 nan 8.250 nan 0.000 0.477 250 L N 0.412 121.618 121.223 -0.028 0.000 2.375 250 L HA 0.497 4.837 4.340 -0.000 0.000 0.268 250 L C 0.837 177.712 176.870 0.009 0.000 1.058 250 L CA -0.952 53.877 54.840 -0.017 0.000 0.803 250 L CB 1.006 43.051 42.059 -0.024 0.000 1.212 250 L HN 0.096 nan 8.230 nan 0.000 0.451 251 R N 0.546 120.984 120.500 -0.104 0.000 2.855 251 R HA 0.487 4.827 4.340 -0.000 0.000 0.266 251 R C -2.613 173.263 176.300 -0.706 0.000 1.034 251 R CA -2.258 53.590 56.100 -0.421 0.000 0.944 251 R CB 0.934 30.966 30.300 -0.446 0.000 1.219 251 R HN 0.258 nan 8.270 nan 0.000 0.474 252 P HA -0.015 nan 4.420 nan 0.000 0.265 252 P C -0.538 176.431 177.300 -0.551 0.000 1.187 252 P CA -0.007 62.283 63.100 -1.350 0.000 0.766 252 P CB 0.328 30.599 31.700 -2.380 0.000 0.820 253 N N 3.526 122.111 118.700 -0.191 0.000 2.492 253 N HA 0.041 4.781 4.740 -0.000 0.000 0.262 253 N C -0.478 175.262 175.510 0.384 0.000 1.202 253 N CA 0.086 53.206 53.050 0.116 0.000 0.926 253 N CB 0.487 39.055 38.487 0.135 0.000 1.078 253 N HN 0.173 nan 8.380 nan 0.000 0.454 254 I N 2.302 123.043 120.570 0.285 0.000 2.297 254 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 254 I C -1.733 174.494 176.117 0.183 0.000 1.033 254 I CA -1.899 59.575 61.300 0.290 0.000 1.253 254 I CB -0.002 38.129 38.000 0.217 0.000 1.396 254 I HN 0.334 nan 8.210 nan 0.000 0.476 255 P HA 0.097 nan 4.420 nan 0.000 0.268 255 P C 0.794 178.131 177.300 0.061 0.000 1.208 255 P CA -0.009 63.142 63.100 0.086 0.000 0.777 255 P CB 0.822 32.546 31.700 0.040 0.000 0.875 256 N N 1.318 120.044 118.700 0.044 0.000 2.216 256 N HA -0.095 4.645 4.740 -0.000 0.000 0.183 256 N C 0.379 175.900 175.510 0.020 0.000 1.017 256 N CA 0.912 53.982 53.050 0.032 0.000 0.861 256 N CB 0.236 38.738 38.487 0.026 0.000 0.986 256 N HN 0.455 nan 8.380 nan 0.000 0.428 261 C N 2.116 121.411 119.300 -0.008 0.000 2.539 261 C HA 0.571 5.031 4.460 -0.000 0.000 0.392 261 C C 2.025 177.008 174.990 -0.012 0.000 1.269 261 C CA 0.375 59.386 59.018 -0.012 0.000 2.250 261 C CB 0.525 28.255 27.740 -0.017 0.000 2.584 261 C HN 1.121 nan 8.230 nan 0.000 0.589 262 E N 2.991 123.184 120.200 -0.012 0.000 2.085 262 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 262 E C 1.974 178.565 176.600 -0.016 0.000 0.994 262 E CA 2.371 58.765 56.400 -0.011 0.000 0.801 262 E CB -0.281 29.413 29.700 -0.010 0.000 0.743 262 E HN 0.825 nan 8.360 nan 0.000 0.453 263 A N 0.422 123.228 122.820 -0.023 0.000 1.902 263 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 263 A C 2.375 179.937 177.584 -0.037 0.000 1.181 263 A CA 1.510 53.527 52.037 -0.033 0.000 0.623 263 A CB -0.769 18.206 19.000 -0.041 0.000 0.818 263 A HN 0.355 nan 8.150 nan 0.000 0.443 264 L N -1.267 119.937 121.223 -0.032 0.000 2.141 264 L HA -0.127 4.212 4.340 -0.000 0.000 0.209 264 L C 2.780 179.640 176.870 -0.016 0.000 1.094 264 L CA 1.384 56.207 54.840 -0.029 0.000 0.763 264 L CB -0.391 41.653 42.059 -0.024 0.000 0.908 264 L HN 0.457 nan 8.230 nan 0.000 0.437 265 R N -0.102 120.391 120.500 -0.011 0.000 2.092 265 R HA -0.122 4.218 4.340 -0.000 0.000 0.231 265 R C 2.173 178.469 176.300 -0.008 0.000 1.119 265 R CA 1.244 57.341 56.100 -0.004 0.000 0.970 265 R CB -0.040 30.259 30.300 -0.002 0.000 0.864 265 R HN 0.155 nan 8.270 nan 0.000 0.440 266 V N 1.110 121.017 119.914 -0.012 0.000 2.358 266 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 266 V C 2.540 178.628 176.094 -0.010 0.000 1.047 266 V CA 1.497 63.791 62.300 -0.010 0.000 1.035 266 V CB -0.371 31.444 31.823 -0.013 0.000 0.658 266 V HN 0.338 nan 8.190 nan 0.000 0.452 267 M N 0.025 119.613 119.600 -0.020 0.000 2.080 267 M HA -0.166 4.314 4.480 -0.000 0.000 0.260 267 M C 2.476 178.773 176.300 -0.006 0.000 1.068 267 M CA 2.352 57.646 55.300 -0.009 0.000 1.109 267 M CB -1.426 31.147 32.600 -0.045 0.000 1.342 267 M HN 0.419 nan 8.290 nan 0.000 0.405 268 A N 0.093 122.904 122.820 -0.015 0.000 1.908 268 A HA -0.234 4.085 4.320 -0.000 0.000 0.218 268 A C 2.308 179.837 177.584 -0.092 0.000 1.181 268 A CA 2.215 54.234 52.037 -0.030 0.000 0.627 268 A CB -0.748 18.259 19.000 0.012 0.000 0.818 268 A HN 0.523 nan 8.150 nan 0.000 0.445 269 K N -0.335 120.030 120.400 -0.059 0.000 2.057 269 K HA -0.110 4.209 4.320 -0.000 0.000 0.207 269 K C 1.850 178.380 176.600 -0.117 0.000 1.049 269 K CA 1.615 57.863 56.287 -0.066 0.000 0.931 269 K CB -0.331 32.155 32.500 -0.023 0.000 0.714 269 K HN 0.523 nan 8.250 nan 0.000 0.440 270 I N 0.847 121.363 120.570 -0.090 0.000 2.163 270 I HA -0.348 3.821 4.170 -0.000 0.000 0.243 270 I C 2.506 178.441 176.117 -0.303 0.000 1.085 270 I CA 1.446 62.685 61.300 -0.102 0.000 1.347 270 I CB -0.243 37.787 38.000 0.049 0.000 1.044 270 I HN 0.281 nan 8.210 nan 0.000 0.408 271 M N -0.036 119.315 119.600 -0.415 0.000 2.073 271 M HA -0.256 4.224 4.480 -0.000 0.000 0.258 271 M C 2.510 178.029 176.300 -1.301 0.000 1.070 271 M CA 1.973 56.666 55.300 -1.013 0.000 1.103 271 M CB -0.602 31.380 32.600 -1.030 0.000 1.321 271 M HN 0.127 nan 8.290 nan 0.000 0.405 272 R N 0.290 120.347 120.500 -0.738 0.000 2.103 272 R HA -0.165 4.174 4.340 -0.000 0.000 0.242 272 R C 1.746 177.673 176.300 -0.623 0.000 1.142 272 R CA 1.526 57.343 56.100 -0.472 0.000 0.960 272 R CB -0.590 29.581 30.300 -0.215 0.000 0.858 272 R HN 0.559 nan 8.270 nan 0.000 0.439 273 E N -0.391 119.518 120.200 -0.486 0.000 2.516 273 E HA -0.083 4.267 4.350 -0.000 0.000 0.199 273 E C 1.230 177.648 176.600 -0.303 0.000 1.069 273 E CA 0.228 56.392 56.400 -0.393 0.000 0.876 273 E CB 0.110 29.787 29.700 -0.038 0.000 0.843 273 E HN 0.347 nan 8.360 nan 0.000 0.530 274 C N -0.451 118.596 119.300 -0.422 0.000 2.865 274 C HA 0.086 4.546 4.460 -0.000 0.000 0.280 274 C C 1.155 176.172 174.990 0.045 0.000 1.255 274 C CA -0.595 58.285 59.018 -0.231 0.000 1.705 274 C CB -0.396 27.101 27.740 -0.405 0.000 2.080 274 C HN 0.585 nan 8.230 nan 0.000 0.591 275 W N 0.031 121.239 121.300 -0.153 0.000 3.330 275 W HA 0.354 5.014 4.660 -0.000 0.000 0.348 275 W C 0.138 176.666 176.519 0.015 0.000 1.205 275 W CA -1.183 56.173 57.345 0.018 0.000 1.841 275 W CB -1.428 28.002 29.460 -0.050 0.000 1.084 275 W HN 0.274 nan 8.180 nan 0.000 0.665 276 Y N 0.950 121.417 120.300 0.278 0.000 2.578 276 Y HA 0.136 4.685 4.550 -0.000 0.000 0.339 276 Y C 1.800 177.771 175.900 0.117 0.000 1.231 276 Y CA 0.504 58.700 58.100 0.160 0.000 1.461 276 Y CB 0.300 38.816 38.460 0.094 0.000 1.323 276 Y HN -0.014 nan 8.280 nan 0.000 0.590 277 A N 2.416 125.375 122.820 0.231 0.000 1.972 277 A HA -0.201 4.118 4.320 -0.000 0.000 0.219 277 A C 0.997 178.613 177.584 0.053 0.000 1.169 277 A CA 1.288 53.375 52.037 0.084 0.000 0.635 277 A CB -0.638 18.391 19.000 0.048 0.000 0.810 277 A HN 0.755 nan 8.150 nan 0.000 0.446 278 N N -0.444 118.310 118.700 0.090 0.000 2.414 278 N HA 0.405 5.145 4.740 -0.000 0.000 0.256 278 N C 1.089 176.640 175.510 0.069 0.000 1.029 278 N CA 0.488 53.562 53.050 0.039 0.000 0.948 278 N CB 1.159 39.647 38.487 0.002 0.000 1.102 278 N HN 0.023 nan 8.380 nan 0.000 0.496 279 G N 2.724 111.543 108.800 0.032 0.000 2.442 279 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.219 279 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.219 279 G C 1.243 176.171 174.900 0.046 0.000 1.141 279 G CA 0.863 45.989 45.100 0.044 0.000 0.763 279 G HN 0.707 nan 8.290 nan 0.000 0.554 280 A N 0.589 123.420 122.820 0.019 0.000 2.121 280 A HA 0.405 4.725 4.320 -0.000 0.000 0.218 280 A C 2.562 180.148 177.584 0.004 0.000 1.154 280 A CA 1.860 53.903 52.037 0.010 0.000 0.679 280 A CB -0.315 18.681 19.000 -0.008 0.000 0.795 280 A HN 0.712 nan 8.150 nan 0.000 0.458 281 A N -0.420 122.402 122.820 0.004 0.000 2.132 281 A HA 0.195 4.515 4.320 -0.000 0.000 0.213 281 A C 1.334 178.990 177.584 0.119 0.000 1.154 281 A CA -0.185 51.811 52.037 -0.069 0.000 0.753 281 A CB -0.042 18.765 19.000 -0.320 0.000 0.826 281 A HN 0.530 nan 8.150 nan 0.000 0.469 282 R N -0.424 120.216 120.500 0.234 0.000 2.774 282 R HA 0.426 4.766 4.340 -0.000 0.000 0.269 282 R C -0.435 175.952 176.300 0.144 0.000 1.068 282 R CA -0.354 55.903 56.100 0.262 0.000 1.180 282 R CB 0.282 30.697 30.300 0.191 0.000 1.077 282 R HN 0.304 nan 8.270 nan 0.000 0.513 283 L N 0.664 121.951 121.223 0.108 0.000 2.453 283 L HA 0.175 4.515 4.340 -0.000 0.000 0.261 283 L C 0.992 177.894 176.870 0.054 0.000 1.179 283 L CA -0.295 54.584 54.840 0.066 0.000 0.813 283 L CB 0.644 42.724 42.059 0.036 0.000 1.110 283 L HN 0.756 nan 8.230 nan 0.000 0.466 284 T N -1.901 112.685 114.554 0.054 0.000 2.902 284 T HA 0.437 4.786 4.350 -0.000 0.000 0.280 284 T C 0.952 175.693 174.700 0.069 0.000 0.992 284 T CA -0.249 61.892 62.100 0.069 0.000 1.015 284 T CB 1.668 70.577 68.868 0.067 0.000 1.044 284 T HN 0.625 nan 8.240 nan 0.000 0.520 285 A N 0.772 123.655 122.820 0.104 0.000 1.933 285 A HA 0.026 4.345 4.320 -0.000 0.000 0.218 285 A C 2.110 179.726 177.584 0.053 0.000 1.175 285 A CA 1.308 53.376 52.037 0.052 0.000 0.628 285 A CB -0.993 18.012 19.000 0.007 0.000 0.814 285 A HN 0.787 nan 8.150 nan 0.000 0.444 286 L N -0.327 120.938 121.223 0.069 0.000 2.046 286 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 286 L C 2.431 179.335 176.870 0.057 0.000 1.077 286 L CA 2.392 57.270 54.840 0.063 0.000 0.747 286 L CB -0.567 41.532 42.059 0.067 0.000 0.896 286 L HN 0.409 nan 8.230 nan 0.000 0.432 287 R N 0.061 120.594 120.500 0.055 0.000 2.081 287 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 287 R C 2.109 178.440 176.300 0.052 0.000 1.131 287 R CA 1.957 58.086 56.100 0.049 0.000 0.960 287 R CB -0.823 29.504 30.300 0.046 0.000 0.856 287 R HN 0.517 nan 8.270 nan 0.000 0.436 288 I N 0.523 121.127 120.570 0.057 0.000 2.226 288 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 288 I C 2.481 178.655 176.117 0.095 0.000 1.100 288 I CA 1.542 62.890 61.300 0.081 0.000 1.374 288 I CB -0.386 37.661 38.000 0.078 0.000 1.057 288 I HN 0.264 nan 8.210 nan 0.000 0.413 289 K N 1.224 121.673 120.400 0.081 0.000 2.026 289 K HA -0.212 4.107 4.320 -0.000 0.000 0.208 289 K C 2.213 178.846 176.600 0.056 0.000 1.048 289 K CA 1.331 57.662 56.287 0.074 0.000 0.929 289 K CB 0.095 32.635 32.500 0.066 0.000 0.713 289 K HN 0.070 nan 8.250 nan 0.000 0.439 290 K N 0.240 120.671 120.400 0.051 0.000 2.009 290 K HA -0.113 4.207 4.320 -0.000 0.000 0.210 290 K C 2.226 178.847 176.600 0.034 0.000 1.049 290 K CA 1.997 58.308 56.287 0.040 0.000 0.929 290 K CB -0.804 31.719 32.500 0.039 0.000 0.714 290 K HN 0.258 nan 8.250 nan 0.000 0.440 291 T N 2.254 116.831 114.554 0.038 0.000 2.720 291 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 291 T C 1.866 176.580 174.700 0.024 0.000 1.037 291 T CA 0.990 63.108 62.100 0.031 0.000 1.144 291 T CB -0.176 68.715 68.868 0.038 0.000 0.864 291 T HN -0.034 nan 8.240 nan 0.000 0.444 292 L N 1.072 122.313 121.223 0.031 0.000 2.141 292 L HA 0.035 4.375 4.340 -0.000 0.000 0.209 292 L C 2.659 179.529 176.870 -0.000 0.000 1.094 292 L CA 1.361 56.206 54.840 0.007 0.000 0.763 292 L CB -1.016 41.051 42.059 0.013 0.000 0.908 292 L HN 0.171 nan 8.230 nan 0.000 0.437 293 S N -1.067 114.641 115.700 0.013 0.000 2.368 293 S HA -0.197 4.273 4.470 -0.000 0.000 0.224 293 S C 1.837 176.440 174.600 0.004 0.000 1.029 293 S CA 0.996 59.202 58.200 0.009 0.000 0.988 293 S CB -0.153 63.059 63.200 0.019 0.000 0.838 293 S HN 0.521 nan 8.310 nan 0.000 0.462 294 Q N 0.380 120.185 119.800 0.008 0.000 2.050 294 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 294 Q C 2.279 178.277 176.000 -0.002 0.000 0.980 294 Q CA 1.169 56.975 55.803 0.005 0.000 0.840 294 Q CB -0.401 28.342 28.738 0.009 0.000 0.898 294 Q HN 0.359 nan 8.270 nan 0.000 0.424 295 L N 0.464 121.684 121.223 -0.006 0.000 2.083 295 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 295 L C 2.370 179.228 176.870 -0.019 0.000 1.083 295 L CA 1.887 56.719 54.840 -0.014 0.000 0.752 295 L CB -0.701 41.345 42.059 -0.021 0.000 0.899 295 L HN 0.085 nan 8.230 nan 0.000 0.433 296 S N -1.311 114.377 115.700 -0.020 0.000 2.399 296 S HA -0.255 4.215 4.470 -0.000 0.000 0.231 296 S C 2.011 176.602 174.600 -0.016 0.000 1.022 296 S CA 1.461 59.648 58.200 -0.023 0.000 0.983 296 S CB -0.281 62.906 63.200 -0.022 0.000 0.803 296 S HN 0.669 nan 8.310 nan 0.000 0.480 297 Q N 0.957 120.751 119.800 -0.010 0.000 2.123 297 Q HA 0.093 4.433 4.340 -0.000 0.000 0.199 297 Q C 1.036 177.031 176.000 -0.008 0.000 0.966 297 Q CA 1.136 56.935 55.803 -0.007 0.000 0.845 297 Q CB -0.203 28.533 28.738 -0.003 0.000 0.907 297 Q HN 0.667 nan 8.270 nan 0.000 0.439 298 Q N 0.000 119.795 119.800 -0.009 0.000 2.315 298 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 298 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 298 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 298 Q HN 0.000 nan 8.270 nan 0.000 0.481