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 3kpl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFITVGYVDD TLFVRFDSDA TSPRKEPRAP DATA SEQUENCE WIEQEGPEYW DRETQISKTN TQTYRENLRT ALRYYNQSEA GSHIIQRMYG DATA SEQUENCE cDVGPDGRLL RGYDQDAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQDRAYL EGLcVESLRR YLENGKETLQ RADPPKTHVT HHPISDHEVT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.731 174.900 -0.282 0.000 0.946 1 G CA 0.000 45.013 45.100 -0.145 0.000 0.502 2 S N 1.008 116.483 115.700 -0.375 0.000 2.541 2 S HA 0.777 5.244 4.470 -0.005 0.000 0.283 2 S C -0.940 173.325 174.600 -0.559 0.000 1.196 2 S CA -0.494 57.512 58.200 -0.324 0.000 1.062 2 S CB 0.854 63.958 63.200 -0.159 0.000 1.009 2 S HN 0.493 nan 8.310 nan 0.000 0.502 3 H N 0.441 119.511 119.070 0.000 0.000 2.928 3 H HA 0.627 5.179 4.556 -0.006 0.000 0.371 3 H C -0.553 174.790 175.328 0.026 0.000 1.186 3 H CA -0.673 55.381 56.048 0.010 0.000 1.134 3 H CB 1.974 31.734 29.762 -0.003 0.000 1.824 3 H HN 0.663 nan 8.280 nan 0.000 0.554 4 S N 1.381 117.190 115.700 0.181 0.000 2.549 4 S HA 0.613 5.080 4.470 -0.005 0.000 0.280 4 S C -0.675 174.010 174.600 0.141 0.000 1.109 4 S CA -0.903 57.375 58.200 0.130 0.000 0.905 4 S CB 2.378 65.631 63.200 0.088 0.000 1.081 4 S HN 0.594 nan 8.310 nan 0.000 0.477 5 M N 3.084 122.754 119.600 0.116 0.000 2.321 5 M HA 0.617 5.094 4.480 -0.005 0.000 0.315 5 M C -1.356 174.965 176.300 0.036 0.000 1.052 5 M CA -0.424 54.948 55.300 0.121 0.000 0.936 5 M CB 1.385 34.065 32.600 0.133 0.000 1.639 5 M HN 0.760 nan 8.290 nan 0.000 0.433 6 R N 3.636 124.125 120.500 -0.019 0.000 2.621 6 R HA 0.431 4.768 4.340 -0.005 0.000 0.284 6 R C -2.073 173.989 176.300 -0.398 0.000 0.998 6 R CA -0.595 55.346 56.100 -0.264 0.000 0.895 6 R CB 1.874 31.956 30.300 -0.364 0.000 1.195 6 R HN 0.674 nan 8.270 nan 0.000 0.450 7 Y N 1.501 121.539 120.300 -0.438 0.000 2.377 7 Y HA 0.486 5.032 4.550 -0.006 0.000 0.339 7 Y C -0.216 175.453 175.900 -0.384 0.000 1.011 7 Y CA -0.542 57.425 58.100 -0.223 0.000 1.093 7 Y CB 1.441 39.777 38.460 -0.206 0.000 1.201 7 Y HN 0.364 nan 8.280 nan 0.000 0.455 8 F N 3.168 123.320 119.950 0.336 0.000 2.460 8 F HA 0.415 4.940 4.527 -0.004 0.000 0.341 8 F C -1.022 174.998 175.800 0.367 0.000 1.130 8 F CA -1.203 56.951 58.000 0.258 0.000 0.962 8 F CB 0.766 39.874 39.000 0.181 0.000 1.171 8 F HN 0.296 nan 8.300 nan 0.000 0.436 9 Y N 1.177 121.580 120.300 0.172 0.000 2.342 9 Y HA 0.569 5.116 4.550 -0.006 0.000 0.334 9 Y C 0.290 176.165 175.900 -0.042 0.000 1.067 9 Y CA -1.829 56.231 58.100 -0.066 0.000 1.128 9 Y CB 1.772 40.178 38.460 -0.089 0.000 1.200 9 Y HN 0.398 nan 8.280 nan 0.000 0.464 10 T N 2.368 116.909 114.554 -0.023 0.000 2.881 10 T HA 0.716 5.063 4.350 -0.005 0.000 0.291 10 T C -0.646 174.065 174.700 0.019 0.000 0.990 10 T CA -0.719 61.404 62.100 0.039 0.000 0.976 10 T CB 1.178 70.065 68.868 0.032 0.000 0.970 10 T HN 0.679 nan 8.240 nan 0.000 0.438 11 A N 4.401 127.336 122.820 0.190 0.000 2.287 11 A HA 0.822 5.139 4.320 -0.005 0.000 0.317 11 A C -0.356 177.355 177.584 0.211 0.000 1.220 11 A CA -0.755 51.456 52.037 0.291 0.000 0.835 11 A CB 0.808 20.077 19.000 0.449 0.000 1.180 11 A HN 0.849 nan 8.150 nan 0.000 0.500 12 M N 3.807 123.504 119.600 0.162 0.000 2.253 12 M HA 0.437 4.914 4.480 -0.005 0.000 0.314 12 M C -0.110 176.260 176.300 0.117 0.000 1.019 12 M CA -0.364 55.009 55.300 0.121 0.000 0.932 12 M CB 1.764 34.406 32.600 0.070 0.000 1.606 12 M HN 0.810 nan 8.290 nan 0.000 0.430 13 S N 5.234 121.009 115.700 0.126 0.000 2.601 13 S HA 0.647 5.114 4.470 -0.005 0.000 0.271 13 S C -0.327 174.315 174.600 0.069 0.000 1.305 13 S CA -0.664 57.604 58.200 0.114 0.000 1.022 13 S CB 0.872 64.165 63.200 0.155 0.000 0.940 13 S HN 0.899 nan 8.310 nan 0.000 0.525 14 R N -0.224 120.312 120.500 0.059 0.000 2.734 14 R HA 0.350 4.686 4.340 -0.005 0.000 0.242 14 R C -3.385 172.936 176.300 0.035 0.000 1.617 14 R CA -1.498 54.623 56.100 0.035 0.000 1.572 14 R CB -0.272 30.045 30.300 0.028 0.000 1.477 14 R HN 0.347 nan 8.270 nan 0.000 0.707 15 P HA 0.005 nan 4.420 nan 0.000 0.264 15 P C 0.981 178.296 177.300 0.025 0.000 1.183 15 P CA 1.750 64.873 63.100 0.038 0.000 0.763 15 P CB 0.862 32.590 31.700 0.045 0.000 0.807 16 G N 3.115 111.929 108.800 0.023 0.000 2.217 16 G HA2 -0.291 3.665 3.960 -0.005 0.000 0.246 16 G HA3 -0.291 3.665 3.960 -0.005 0.000 0.246 16 G C 0.621 175.530 174.900 0.015 0.000 0.990 16 G CA -0.232 44.878 45.100 0.017 0.000 0.627 16 G HN 0.576 nan 8.290 nan 0.000 0.522 17 R N 0.216 120.726 120.500 0.017 0.000 2.690 17 R HA 0.506 4.843 4.340 -0.005 0.000 0.419 17 R C 1.025 177.336 176.300 0.019 0.000 1.090 17 R CA 0.375 56.484 56.100 0.015 0.000 1.064 17 R CB 0.711 31.018 30.300 0.012 0.000 1.391 17 R HN 1.496 nan 8.270 nan 0.000 0.586 18 G N 1.066 109.880 108.800 0.022 0.000 2.627 18 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.214 18 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.214 18 G C -0.769 174.152 174.900 0.035 0.000 1.331 18 G CA -0.892 44.223 45.100 0.025 0.000 0.891 18 G HN 0.115 nan 8.290 nan 0.000 0.539 19 E N 0.867 121.091 120.200 0.039 0.000 2.374 19 E HA 0.420 4.767 4.350 -0.005 0.000 0.260 19 E C -2.035 174.606 176.600 0.069 0.000 1.101 19 E CA -1.317 55.114 56.400 0.051 0.000 0.907 19 E CB 0.312 30.041 29.700 0.048 0.000 1.014 19 E HN 0.251 nan 8.360 nan 0.000 0.427 20 P HA 0.010 nan 4.420 nan 0.000 0.264 20 P C -0.172 177.212 177.300 0.140 0.000 1.193 20 P CA 0.327 63.497 63.100 0.116 0.000 0.763 20 P CB 0.385 32.170 31.700 0.142 0.000 0.810 21 R N 3.488 124.062 120.500 0.125 0.000 2.389 21 R HA 0.309 4.646 4.340 -0.005 0.000 0.295 21 R C -1.021 175.400 176.300 0.203 0.000 1.075 21 R CA -0.237 55.937 56.100 0.124 0.000 1.005 21 R CB -0.009 30.327 30.300 0.060 0.000 0.987 21 R HN 0.364 nan 8.270 nan 0.000 0.452 22 F N 6.105 126.100 119.950 0.074 0.000 2.467 22 F HA 0.514 5.038 4.527 -0.005 0.000 0.336 22 F C -1.087 174.782 175.800 0.114 0.000 1.123 22 F CA -0.780 57.276 58.000 0.094 0.000 0.964 22 F CB 0.946 40.018 39.000 0.120 0.000 1.136 22 F HN 0.348 nan 8.300 nan 0.000 0.447 23 I N 4.799 124.984 120.570 -0.643 0.000 2.545 23 I HA 0.395 4.562 4.170 -0.005 0.000 0.292 23 I C -0.815 174.919 176.117 -0.638 0.000 1.040 23 I CA -0.533 60.507 61.300 -0.433 0.000 1.068 23 I CB 2.569 40.457 38.000 -0.186 0.000 1.251 23 I HN 0.503 nan 8.210 nan 0.000 0.424 24 T N 5.279 119.676 114.554 -0.261 0.000 2.841 24 T HA 0.547 4.894 4.350 -0.005 0.000 0.285 24 T C -0.602 174.181 174.700 0.139 0.000 0.991 24 T CA -0.545 61.537 62.100 -0.031 0.000 0.966 24 T CB 1.725 70.597 68.868 0.006 0.000 0.962 24 T HN 0.360 nan 8.240 nan 0.000 0.438 25 V N 0.726 120.787 119.914 0.246 0.000 2.604 25 V HA 1.033 5.150 4.120 -0.005 0.000 0.305 25 V C 0.218 176.479 176.094 0.278 0.000 1.043 25 V CA -0.885 61.529 62.300 0.190 0.000 0.888 25 V CB 1.622 33.552 31.823 0.178 0.000 0.995 25 V HN 0.951 nan 8.190 nan 0.000 0.429 26 G N 2.342 111.082 108.800 -0.099 0.000 2.452 26 G HA2 0.703 4.659 3.960 -0.005 0.000 0.324 26 G HA3 0.703 4.659 3.960 -0.005 0.000 0.324 26 G C -1.911 172.788 174.900 -0.334 0.000 1.214 26 G CA -0.636 44.229 45.100 -0.392 0.000 0.947 26 G HN 0.640 nan 8.290 nan 0.000 0.478 27 Y N 0.176 120.580 120.300 0.174 0.000 2.512 27 Y HA 0.514 5.061 4.550 -0.005 0.000 0.348 27 Y C -0.159 176.040 175.900 0.498 0.000 0.990 27 Y CA -0.758 57.608 58.100 0.443 0.000 1.033 27 Y CB 2.936 41.620 38.460 0.372 0.000 1.259 27 Y HN 0.379 nan 8.280 nan 0.000 0.461 28 V N 4.226 124.511 119.914 0.619 0.000 2.384 28 V HA 0.278 4.395 4.120 -0.005 0.000 0.287 28 V C -0.187 176.145 176.094 0.396 0.000 1.020 28 V CA -0.815 61.700 62.300 0.358 0.000 0.850 28 V CB 0.881 32.788 31.823 0.140 0.000 0.987 28 V HN 0.971 nan 8.190 nan 0.000 0.436 29 D N 3.204 123.791 120.400 0.311 0.000 3.417 29 D HA -0.248 4.389 4.640 -0.005 0.000 0.163 29 D C 0.533 177.028 176.300 0.324 0.000 1.070 29 D CA 1.751 55.906 54.000 0.259 0.000 1.047 29 D CB -0.208 40.758 40.800 0.277 0.000 0.514 29 D HN 0.700 nan 8.370 nan 0.000 0.532 30 D N 0.724 121.322 120.400 0.330 0.000 2.370 30 D HA 0.100 4.737 4.640 -0.005 0.000 0.230 30 D C -0.235 176.502 176.300 0.730 0.000 1.143 30 D CA 0.466 54.719 54.000 0.422 0.000 0.834 30 D CB 0.049 40.961 40.800 0.187 0.000 0.944 30 D HN 0.047 nan 8.370 nan 0.000 0.504 31 T N 1.473 116.455 114.554 0.713 0.000 2.788 31 T HA 0.261 4.608 4.350 -0.005 0.000 0.296 31 T C 0.077 174.998 174.700 0.369 0.000 1.009 31 T CA -0.614 61.820 62.100 0.557 0.000 0.949 31 T CB 1.645 70.826 68.868 0.522 0.000 0.946 31 T HN 0.006 nan 8.240 nan 0.000 0.453 32 L N 5.256 126.477 121.223 -0.003 0.000 2.462 32 L HA 0.356 4.693 4.340 -0.005 0.000 0.272 32 L C 0.390 177.184 176.870 -0.125 0.000 1.166 32 L CA 0.379 54.913 54.840 -0.511 0.000 0.880 32 L CB -0.105 41.629 42.059 -0.541 0.000 1.142 32 L HN 0.745 nan 8.230 nan 0.000 0.473 33 F N 4.185 123.970 119.950 -0.275 0.000 2.789 33 F HA 0.571 5.095 4.527 -0.005 0.000 0.320 33 F C -0.319 175.357 175.800 -0.206 0.000 1.079 33 F CA -0.295 57.508 58.000 -0.328 0.000 1.205 33 F CB 0.052 38.769 39.000 -0.471 0.000 1.046 33 F HN 0.276 nan 8.300 nan 0.000 0.586 34 V N 2.044 121.567 119.914 -0.652 0.000 3.120 34 V HA 0.636 4.753 4.120 -0.005 0.000 0.303 34 V C -1.533 174.444 176.094 -0.194 0.000 1.238 34 V CA -0.733 61.369 62.300 -0.329 0.000 1.008 34 V CB 2.394 34.040 31.823 -0.294 0.000 1.064 34 V HN 0.529 nan 8.190 nan 0.000 0.434 35 R N 4.095 124.585 120.500 -0.016 0.000 2.707 35 R HA 0.639 4.976 4.340 -0.005 0.000 0.272 35 R C -2.581 173.814 176.300 0.159 0.000 1.011 35 R CA -0.509 55.611 56.100 0.033 0.000 0.893 35 R CB 2.201 32.481 30.300 -0.032 0.000 1.233 35 R HN 0.726 nan 8.270 nan 0.000 0.464 36 F N 1.697 121.640 119.950 -0.012 0.000 2.581 36 F HA 0.439 4.963 4.527 -0.006 0.000 0.311 36 F C -1.856 173.920 175.800 -0.039 0.000 1.113 36 F CA -0.569 57.433 58.000 0.003 0.000 0.935 36 F CB 2.238 41.266 39.000 0.047 0.000 1.232 36 F HN 0.676 nan 8.300 nan 0.000 0.445 37 D N 2.533 122.490 120.400 -0.739 0.000 2.788 37 D HA 0.206 4.843 4.640 -0.005 0.000 0.247 37 D C 0.324 176.188 176.300 -0.727 0.000 1.236 37 D CA -0.058 53.634 54.000 -0.513 0.000 0.898 37 D CB 2.222 42.859 40.800 -0.271 0.000 1.401 37 D HN 0.516 nan 8.370 nan 0.000 0.549 38 S N 2.248 117.715 115.700 -0.388 0.000 2.474 38 S HA -0.108 4.359 4.470 -0.005 0.000 0.235 38 S C 0.892 175.421 174.600 -0.118 0.000 0.997 38 S CA 0.577 58.671 58.200 -0.177 0.000 0.949 38 S CB 0.104 63.404 63.200 0.167 0.000 0.766 38 S HN 0.372 nan 8.310 nan 0.000 0.517 39 D N 2.098 122.427 120.400 -0.119 0.000 2.340 39 D HA 0.412 5.049 4.640 -0.005 0.000 0.220 39 D C 0.753 176.990 176.300 -0.105 0.000 1.039 39 D CA 0.300 54.250 54.000 -0.082 0.000 0.866 39 D CB 0.112 40.878 40.800 -0.056 0.000 0.913 39 D HN 0.599 nan 8.370 nan 0.000 0.523 40 A N -0.182 122.539 122.820 -0.165 0.000 2.425 40 A HA 0.201 4.518 4.320 -0.005 0.000 0.242 40 A C 1.687 179.209 177.584 -0.102 0.000 1.077 40 A CA -0.060 51.889 52.037 -0.147 0.000 0.781 40 A CB 0.428 19.305 19.000 -0.205 0.000 1.020 40 A HN 0.085 nan 8.150 nan 0.000 0.494 41 T N 1.063 115.571 114.554 -0.077 0.000 2.684 41 T HA -0.063 4.284 4.350 -0.005 0.000 0.267 41 T C 0.761 175.435 174.700 -0.043 0.000 1.036 41 T CA 2.194 64.263 62.100 -0.052 0.000 1.148 41 T CB -0.123 68.719 68.868 -0.044 0.000 0.863 41 T HN 0.573 nan 8.240 nan 0.000 0.436 42 S N 1.900 117.571 115.700 -0.048 0.000 2.252 42 S HA 0.384 4.851 4.470 -0.005 0.000 0.187 42 S C -2.738 171.841 174.600 -0.035 0.000 1.587 42 S CA -1.098 57.086 58.200 -0.027 0.000 1.215 42 S CB 1.307 64.498 63.200 -0.015 0.000 1.085 42 S HN 0.181 nan 8.310 nan 0.000 0.466 43 P HA 0.216 nan 4.420 nan 0.000 0.264 43 P C -0.135 177.195 177.300 0.050 0.000 1.193 43 P CA 0.011 63.016 63.100 -0.159 0.000 0.763 43 P CB 0.392 31.933 31.700 -0.265 0.000 0.810 44 R N 0.859 121.394 120.500 0.058 0.000 2.716 44 R HA 0.456 4.793 4.340 -0.005 0.000 0.271 44 R C -1.069 175.458 176.300 0.379 0.000 1.028 44 R CA -1.246 55.046 56.100 0.319 0.000 0.883 44 R CB 0.789 31.200 30.300 0.185 0.000 1.250 44 R HN 0.015 nan 8.270 nan 0.000 0.465 45 K N 1.926 122.612 120.400 0.476 0.000 2.453 45 K HA 0.044 4.361 4.320 -0.005 0.000 0.280 45 K C -0.625 176.153 176.600 0.297 0.000 1.045 45 K CA 0.711 57.267 56.287 0.447 0.000 1.059 45 K CB 0.494 33.300 32.500 0.511 0.000 0.901 45 K HN 0.522 nan 8.250 nan 0.000 0.475 46 E N 4.249 124.542 120.200 0.155 0.000 2.199 46 E HA 0.275 4.622 4.350 -0.005 0.000 0.269 46 E C -2.358 174.202 176.600 -0.067 0.000 0.899 46 E CA -2.179 54.161 56.400 -0.099 0.000 0.772 46 E CB 1.823 31.460 29.700 -0.105 0.000 1.155 46 E HN 0.307 nan 8.360 nan 0.000 0.408 47 P HA 0.094 nan 4.420 nan 0.000 0.271 47 P C -0.092 177.132 177.300 -0.127 0.000 1.216 47 P CA -0.241 62.815 63.100 -0.073 0.000 0.771 47 P CB 0.978 32.565 31.700 -0.189 0.000 0.864 48 R N 1.061 121.478 120.500 -0.139 0.000 2.509 48 R HA 0.506 4.843 4.340 -0.005 0.000 0.297 48 R C 0.035 176.217 176.300 -0.198 0.000 0.951 48 R CA -0.474 55.531 56.100 -0.160 0.000 1.103 48 R CB 0.138 30.340 30.300 -0.163 0.000 1.283 48 R HN 0.579 nan 8.270 nan 0.000 0.534 49 A N -0.054 122.577 122.820 -0.316 0.000 2.515 49 A HA 0.637 4.953 4.320 -0.005 0.000 0.298 49 A C -2.297 174.986 177.584 -0.502 0.000 1.059 49 A CA -1.311 50.444 52.037 -0.470 0.000 0.698 49 A CB 1.662 20.138 19.000 -0.874 0.000 1.289 49 A HN -0.113 nan 8.150 nan 0.000 0.404 50 P HA -0.122 nan 4.420 nan 0.000 0.217 50 P C 1.392 178.624 177.300 -0.115 0.000 1.150 50 P CA 1.502 64.510 63.100 -0.152 0.000 0.832 50 P CB -0.069 31.616 31.700 -0.025 0.000 0.787 51 W N -0.993 120.302 121.300 -0.010 0.000 2.595 51 W HA 0.060 4.716 4.660 -0.006 0.000 0.257 51 W C 1.283 177.774 176.519 -0.045 0.000 1.267 51 W CA 0.004 57.331 57.345 -0.029 0.000 1.300 51 W CB -1.366 28.064 29.460 -0.050 0.000 1.120 51 W HN -0.090 nan 8.180 nan 0.000 0.618 52 I N 1.795 122.152 120.570 -0.355 0.000 3.059 52 I HA -0.090 4.076 4.170 -0.005 0.000 0.270 52 I C 2.201 178.352 176.117 0.058 0.000 1.238 52 I CA 1.134 62.308 61.300 -0.210 0.000 1.478 52 I CB -0.296 37.504 38.000 -0.333 0.000 1.097 52 I HN -0.116 nan 8.210 nan 0.000 0.455 53 E N 0.223 120.456 120.200 0.056 0.000 2.265 53 E HA -0.265 4.081 4.350 -0.005 0.000 0.196 53 E C 1.627 178.329 176.600 0.169 0.000 0.996 53 E CA 1.076 57.556 56.400 0.134 0.000 0.832 53 E CB -0.119 29.584 29.700 0.005 0.000 0.756 53 E HN 0.712 nan 8.360 nan 0.000 0.491 54 Q N 0.868 120.733 119.800 0.109 0.000 2.444 54 Q HA 0.038 4.375 4.340 -0.005 0.000 0.206 54 Q C -0.099 175.944 176.000 0.071 0.000 0.948 54 Q CA 0.241 56.099 55.803 0.093 0.000 0.946 54 Q CB 0.154 28.937 28.738 0.076 0.000 1.027 54 Q HN 0.016 nan 8.270 nan 0.000 0.513 55 E N 2.034 122.244 120.200 0.017 0.000 2.344 55 E HA 0.168 4.515 4.350 -0.005 0.000 0.270 55 E C 0.425 177.099 176.600 0.123 0.000 1.021 55 E CA 0.318 56.628 56.400 -0.149 0.000 0.887 55 E CB 0.831 29.969 29.700 -0.937 0.000 0.997 55 E HN 0.374 nan 8.360 nan 0.000 0.429 56 G N 3.677 112.550 108.800 0.122 0.000 2.712 56 G HA2 0.034 3.991 3.960 -0.005 0.000 0.258 56 G HA3 0.034 3.991 3.960 -0.005 0.000 0.258 56 G C -1.251 173.846 174.900 0.327 0.000 1.241 56 G CA -0.762 44.459 45.100 0.201 0.000 0.923 56 G HN 0.340 nan 8.290 nan 0.000 0.548 57 P HA -0.115 nan 4.420 nan 0.000 0.220 57 P C 1.490 178.959 177.300 0.282 0.000 1.148 57 P CA 1.429 64.726 63.100 0.329 0.000 0.803 57 P CB 0.134 31.951 31.700 0.195 0.000 0.782 58 E N 0.156 120.473 120.200 0.196 0.000 2.072 58 E HA -0.231 4.116 4.350 -0.005 0.000 0.191 58 E C 2.140 178.808 176.600 0.114 0.000 0.985 58 E CA 1.000 57.482 56.400 0.136 0.000 0.801 58 E CB -1.558 28.202 29.700 0.101 0.000 0.750 58 E HN 0.250 nan 8.360 nan 0.000 0.452 59 Y N 0.711 120.984 120.300 -0.044 0.000 2.081 59 Y HA -0.280 4.267 4.550 -0.006 0.000 0.280 59 Y C 2.084 177.841 175.900 -0.238 0.000 1.163 59 Y CA 2.686 60.657 58.100 -0.214 0.000 1.135 59 Y CB -0.642 37.560 38.460 -0.430 0.000 0.970 59 Y HN 0.016 nan 8.280 nan 0.000 0.498 60 W N 0.609 122.073 121.300 0.274 0.000 2.381 60 W HA -0.152 4.505 4.660 -0.006 0.000 0.301 60 W C 2.268 178.824 176.519 0.062 0.000 1.205 60 W CA 0.967 58.417 57.345 0.174 0.000 1.285 60 W CB -0.544 29.030 29.460 0.190 0.000 1.133 60 W HN 0.051 nan 8.180 nan 0.000 0.521 61 D N -0.055 120.495 120.400 0.251 0.000 2.106 61 D HA -0.220 4.417 4.640 -0.005 0.000 0.191 61 D C 2.019 178.348 176.300 0.050 0.000 0.997 61 D CA 1.620 55.702 54.000 0.136 0.000 0.834 61 D CB -0.613 40.252 40.800 0.108 0.000 0.956 61 D HN 0.115 nan 8.370 nan 0.000 0.448 62 R N 0.580 121.071 120.500 -0.014 0.000 2.075 62 R HA -0.107 4.230 4.340 -0.005 0.000 0.232 62 R C 1.915 178.136 176.300 -0.132 0.000 1.126 62 R CA 1.064 57.117 56.100 -0.077 0.000 0.963 62 R CB 0.144 30.384 30.300 -0.101 0.000 0.858 62 R HN 0.056 nan 8.270 nan 0.000 0.435 63 E N -0.166 119.909 120.200 -0.207 0.000 2.072 63 E HA -0.112 4.235 4.350 -0.005 0.000 0.191 63 E C 1.936 178.484 176.600 -0.087 0.000 0.985 63 E CA 1.638 57.910 56.400 -0.213 0.000 0.801 63 E CB -0.217 29.265 29.700 -0.365 0.000 0.750 63 E HN 0.370 nan 8.360 nan 0.000 0.452 64 T N 1.374 115.944 114.554 0.026 0.000 2.708 64 T HA -0.202 4.145 4.350 -0.005 0.000 0.266 64 T C 1.904 176.567 174.700 -0.062 0.000 1.037 64 T CA 1.684 63.816 62.100 0.055 0.000 1.146 64 T CB -0.181 68.789 68.868 0.171 0.000 0.865 64 T HN 0.050 nan 8.240 nan 0.000 0.435 65 Q N 0.764 120.536 119.800 -0.047 0.000 2.124 65 Q HA -0.001 4.336 4.340 -0.005 0.000 0.202 65 Q C 2.030 177.950 176.000 -0.133 0.000 0.977 65 Q CA 1.369 57.130 55.803 -0.070 0.000 0.850 65 Q CB -0.665 28.047 28.738 -0.043 0.000 0.901 65 Q HN 0.593 nan 8.270 nan 0.000 0.429 66 I N -0.472 120.005 120.570 -0.155 0.000 2.163 66 I HA -0.319 3.848 4.170 -0.005 0.000 0.243 66 I C 2.153 178.107 176.117 -0.273 0.000 1.085 66 I CA 1.499 62.690 61.300 -0.181 0.000 1.347 66 I CB -0.300 37.600 38.000 -0.166 0.000 1.044 66 I HN 0.121 nan 8.210 nan 0.000 0.408 67 S N 0.255 115.708 115.700 -0.411 0.000 2.383 67 S HA -0.128 4.339 4.470 -0.005 0.000 0.227 67 S C 1.919 176.067 174.600 -0.753 0.000 1.026 67 S CA 1.014 58.768 58.200 -0.744 0.000 0.981 67 S CB -0.133 62.209 63.200 -1.430 0.000 0.818 67 S HN 0.348 nan 8.310 nan 0.000 0.472 68 K N 0.741 120.850 120.400 -0.485 0.000 2.057 68 K HA -0.053 4.264 4.320 -0.005 0.000 0.207 68 K C 2.203 178.701 176.600 -0.170 0.000 1.049 68 K CA 1.525 57.706 56.287 -0.176 0.000 0.931 68 K CB -0.504 31.985 32.500 -0.019 0.000 0.714 68 K HN 0.300 nan 8.250 nan 0.000 0.440 69 T N 1.219 115.660 114.554 -0.188 0.000 2.821 69 T HA -0.087 4.259 4.350 -0.005 0.000 0.267 69 T C 1.520 176.088 174.700 -0.221 0.000 1.046 69 T CA 1.294 63.297 62.100 -0.163 0.000 1.139 69 T CB -0.312 68.478 68.868 -0.129 0.000 0.871 69 T HN 0.343 nan 8.240 nan 0.000 0.454 70 N N 0.526 119.034 118.700 -0.321 0.000 2.149 70 N HA -0.112 4.625 4.740 -0.005 0.000 0.188 70 N C 1.837 176.906 175.510 -0.735 0.000 1.019 70 N CA 1.399 54.182 53.050 -0.445 0.000 0.857 70 N CB -0.184 37.917 38.487 -0.643 0.000 0.997 70 N HN 0.308 nan 8.380 nan 0.000 0.426 71 T N 1.069 115.191 114.554 -0.721 0.000 2.699 71 T HA -0.160 4.186 4.350 -0.005 0.000 0.268 71 T C 1.769 176.347 174.700 -0.203 0.000 1.036 71 T CA 1.095 62.927 62.100 -0.447 0.000 1.147 71 T CB -0.152 68.699 68.868 -0.028 0.000 0.862 71 T HN 0.244 nan 8.240 nan 0.000 0.446 72 Q N 0.654 120.359 119.800 -0.159 0.000 2.083 72 Q HA -0.013 4.323 4.340 -0.005 0.000 0.198 72 Q C 2.712 178.639 176.000 -0.120 0.000 0.969 72 Q CA 1.311 57.054 55.803 -0.100 0.000 0.838 72 Q CB -1.238 27.450 28.738 -0.083 0.000 0.900 72 Q HN 0.498 nan 8.270 nan 0.000 0.436 73 T N 0.890 115.345 114.554 -0.166 0.000 2.635 73 T HA -0.189 4.158 4.350 -0.005 0.000 0.267 73 T C 1.686 176.193 174.700 -0.322 0.000 1.040 73 T CA 1.685 63.640 62.100 -0.241 0.000 1.156 73 T CB -0.478 68.228 68.868 -0.271 0.000 0.863 73 T HN 0.299 nan 8.240 nan 0.000 0.430 74 Y N 1.032 121.240 120.300 -0.152 0.000 2.439 74 Y HA 0.079 4.626 4.550 -0.006 0.000 0.292 74 Y C 2.608 178.506 175.900 -0.004 0.000 1.130 74 Y CA 0.460 58.537 58.100 -0.038 0.000 1.254 74 Y CB -0.163 38.321 38.460 0.039 0.000 1.000 74 Y HN 0.079 nan 8.280 nan 0.000 0.554 75 R N 0.009 120.543 120.500 0.058 0.000 2.075 75 R HA -0.163 4.174 4.340 -0.005 0.000 0.232 75 R C 2.145 178.430 176.300 -0.024 0.000 1.126 75 R CA 1.516 57.639 56.100 0.038 0.000 0.963 75 R CB -0.258 30.058 30.300 0.028 0.000 0.858 75 R HN 0.391 nan 8.270 nan 0.000 0.435 76 E N 1.139 121.294 120.200 -0.075 0.000 2.058 76 E HA -0.211 4.135 4.350 -0.005 0.000 0.194 76 E C 1.501 178.006 176.600 -0.160 0.000 0.997 76 E CA 1.472 57.804 56.400 -0.112 0.000 0.801 76 E CB -0.050 29.576 29.700 -0.123 0.000 0.746 76 E HN 0.390 nan 8.360 nan 0.000 0.450 77 N N 0.212 118.795 118.700 -0.194 0.000 2.060 77 N HA -0.215 4.521 4.740 -0.005 0.000 0.195 77 N C 2.091 177.464 175.510 -0.227 0.000 1.028 77 N CA 1.180 54.085 53.050 -0.242 0.000 0.861 77 N CB -0.171 38.163 38.487 -0.254 0.000 1.029 77 N HN 0.153 nan 8.380 nan 0.000 0.428 78 L N 0.921 122.091 121.223 -0.088 0.000 2.046 78 L HA -0.158 4.179 4.340 -0.005 0.000 0.208 78 L C 2.511 179.320 176.870 -0.101 0.000 1.077 78 L CA 1.197 56.017 54.840 -0.033 0.000 0.747 78 L CB -0.254 41.866 42.059 0.101 0.000 0.896 78 L HN 0.172 nan 8.230 nan 0.000 0.432 79 R N -0.995 119.441 120.500 -0.107 0.000 2.075 79 R HA -0.115 4.222 4.340 -0.005 0.000 0.232 79 R C 2.273 178.446 176.300 -0.213 0.000 1.126 79 R CA 1.812 57.842 56.100 -0.117 0.000 0.963 79 R CB -0.639 29.608 30.300 -0.088 0.000 0.858 79 R HN 0.333 nan 8.270 nan 0.000 0.435 80 T N 1.108 115.469 114.554 -0.321 0.000 2.674 80 T HA -0.157 4.190 4.350 -0.005 0.000 0.265 80 T C 2.000 176.244 174.700 -0.760 0.000 1.039 80 T CA 1.496 63.256 62.100 -0.566 0.000 1.150 80 T CB -0.365 68.121 68.868 -0.638 0.000 0.864 80 T HN 0.378 nan 8.240 nan 0.000 0.427 81 A N 1.387 123.810 122.820 -0.661 0.000 1.927 81 A HA -0.109 4.207 4.320 -0.005 0.000 0.220 81 A C 2.346 179.754 177.584 -0.292 0.000 1.185 81 A CA 1.473 53.132 52.037 -0.631 0.000 0.639 81 A CB -1.087 17.271 19.000 -1.069 0.000 0.820 81 A HN 0.485 nan 8.150 nan 0.000 0.451 82 L N -1.295 119.794 121.223 -0.223 0.000 2.043 82 L HA -0.257 4.079 4.340 -0.005 0.000 0.212 82 L C 2.992 179.845 176.870 -0.029 0.000 1.075 82 L CA 1.847 56.634 54.840 -0.088 0.000 0.752 82 L CB -0.442 41.571 42.059 -0.077 0.000 0.891 82 L HN 0.441 nan 8.230 nan 0.000 0.432 83 R N -1.368 119.080 120.500 -0.087 0.000 2.066 83 R HA -0.159 4.177 4.340 -0.005 0.000 0.232 83 R C 2.244 178.606 176.300 0.103 0.000 1.131 83 R CA 1.156 57.255 56.100 -0.002 0.000 0.955 83 R CB -0.379 29.910 30.300 -0.018 0.000 0.851 83 R HN 0.264 nan 8.270 nan 0.000 0.432 84 Y N -0.746 119.449 120.300 -0.176 0.000 2.384 84 Y HA -0.181 4.366 4.550 -0.006 0.000 0.289 84 Y C 1.101 176.763 175.900 -0.395 0.000 1.152 84 Y CA 0.631 58.539 58.100 -0.320 0.000 1.258 84 Y CB -0.324 37.855 38.460 -0.468 0.000 0.979 84 Y HN 0.107 nan 8.280 nan 0.000 0.549 85 Y N -0.214 120.158 120.300 0.120 0.000 2.660 85 Y HA 0.210 4.759 4.550 -0.002 0.000 0.254 85 Y C 0.300 176.242 175.900 0.070 0.000 1.176 85 Y CA -1.057 57.103 58.100 0.099 0.000 1.195 85 Y CB -0.484 38.058 38.460 0.135 0.000 1.190 85 Y HN 0.057 nan 8.280 nan 0.000 0.535 86 N N 1.304 120.096 118.700 0.153 0.000 2.707 86 N HA -0.246 4.491 4.740 -0.005 0.000 0.253 86 N C -0.581 174.994 175.510 0.108 0.000 0.998 86 N CA 0.837 53.949 53.050 0.104 0.000 0.751 86 N CB -1.179 37.358 38.487 0.084 0.000 0.920 86 N HN 0.570 nan 8.380 nan 0.000 0.539 87 Q N 0.067 119.932 119.800 0.108 0.000 2.214 87 Q HA 0.454 4.791 4.340 -0.005 0.000 0.251 87 Q C 0.583 176.631 176.000 0.080 0.000 0.936 87 Q CA -0.665 55.197 55.803 0.098 0.000 0.894 87 Q CB 1.247 30.025 28.738 0.066 0.000 1.252 87 Q HN 0.396 nan 8.270 nan 0.000 0.448 88 S N 0.247 116.007 115.700 0.101 0.000 2.603 88 S HA 0.094 4.560 4.470 -0.005 0.000 0.268 88 S C 0.406 175.068 174.600 0.104 0.000 1.317 88 S CA -0.518 57.734 58.200 0.087 0.000 1.012 88 S CB 0.879 64.127 63.200 0.079 0.000 0.926 88 S HN 0.668 nan 8.310 nan 0.000 0.539 89 E N 0.762 121.008 120.200 0.077 0.000 2.502 89 E HA 0.101 4.448 4.350 -0.005 0.000 0.194 89 E C 1.461 178.113 176.600 0.086 0.000 1.062 89 E CA 0.378 56.825 56.400 0.079 0.000 0.867 89 E CB -0.093 29.638 29.700 0.051 0.000 0.888 89 E HN 0.790 nan 8.360 nan 0.000 0.510 90 A N 0.947 123.817 122.820 0.084 0.000 2.238 90 A HA 0.219 4.536 4.320 -0.005 0.000 0.210 90 A C 1.161 178.779 177.584 0.057 0.000 1.179 90 A CA 0.311 52.385 52.037 0.061 0.000 0.827 90 A CB 0.329 19.356 19.000 0.044 0.000 0.856 90 A HN 0.180 nan 8.150 nan 0.000 0.488 91 G N -0.400 108.457 108.800 0.096 0.000 2.437 91 G HA2 0.475 4.432 3.960 -0.005 0.000 0.319 91 G HA3 0.475 4.432 3.960 -0.005 0.000 0.319 91 G C -0.374 174.502 174.900 -0.041 0.000 1.158 91 G CA -0.205 44.898 45.100 0.005 0.000 0.899 91 G HN 0.164 nan 8.290 nan 0.000 0.502 92 S N 0.678 116.250 115.700 -0.212 0.000 2.537 92 S HA 0.511 4.977 4.470 -0.005 0.000 0.275 92 S C -0.498 173.825 174.600 -0.461 0.000 1.272 92 S CA -0.513 57.580 58.200 -0.180 0.000 1.050 92 S CB 0.742 63.872 63.200 -0.116 0.000 0.961 92 S HN 0.597 nan 8.310 nan 0.000 0.496 93 H N 0.773 119.847 119.070 0.006 0.000 2.928 93 H HA 0.552 5.107 4.556 -0.003 0.000 0.371 93 H C -0.949 174.387 175.328 0.014 0.000 1.186 93 H CA -0.680 55.342 56.048 -0.043 0.000 1.134 93 H CB 1.616 31.397 29.762 0.033 0.000 1.824 93 H HN 0.418 nan 8.280 nan 0.000 0.554 94 I N 2.482 123.097 120.570 0.075 0.000 2.533 94 I HA 0.278 4.445 4.170 -0.005 0.000 0.290 94 I C -0.403 175.832 176.117 0.198 0.000 1.056 94 I CA -0.494 60.873 61.300 0.113 0.000 1.057 94 I CB 2.275 40.299 38.000 0.040 0.000 1.240 94 I HN 0.237 nan 8.210 nan 0.000 0.423 95 I N 5.716 126.456 120.570 0.283 0.000 2.412 95 I HA 0.347 4.514 4.170 -0.005 0.000 0.296 95 I C -0.413 175.864 176.117 0.267 0.000 0.987 95 I CA -0.403 61.091 61.300 0.324 0.000 1.180 95 I CB 1.617 39.851 38.000 0.389 0.000 1.340 95 I HN 0.507 nan 8.210 nan 0.000 0.455 96 Q N 5.628 125.579 119.800 0.251 0.000 2.345 96 Q HA 0.618 4.955 4.340 -0.005 0.000 0.268 96 Q C -0.827 175.325 176.000 0.253 0.000 1.054 96 Q CA -0.892 55.051 55.803 0.234 0.000 0.835 96 Q CB 3.137 31.995 28.738 0.199 0.000 1.339 96 Q HN 0.456 nan 8.270 nan 0.000 0.447 97 R N 2.661 123.291 120.500 0.216 0.000 2.621 97 R HA 0.613 4.950 4.340 -0.005 0.000 0.284 97 R C -1.640 174.703 176.300 0.072 0.000 0.998 97 R CA -0.545 55.640 56.100 0.142 0.000 0.895 97 R CB 1.375 31.689 30.300 0.024 0.000 1.195 97 R HN 0.791 nan 8.270 nan 0.000 0.450 98 M N 3.234 122.880 119.600 0.077 0.000 2.263 98 M HA 0.460 4.936 4.480 -0.005 0.000 0.295 98 M C -1.706 174.621 176.300 0.045 0.000 1.028 98 M CA -1.019 54.225 55.300 -0.093 0.000 0.921 98 M CB 1.909 34.422 32.600 -0.145 0.000 1.601 98 M HN 0.594 nan 8.290 nan 0.000 0.440 99 Y N 0.548 120.747 120.300 -0.169 0.000 2.609 99 Y HA 1.020 5.566 4.550 -0.006 0.000 0.342 99 Y C -0.463 175.503 175.900 0.110 0.000 1.058 99 Y CA -0.300 57.819 58.100 0.031 0.000 1.055 99 Y CB 1.678 40.168 38.460 0.051 0.000 1.292 99 Y HN 1.170 nan 8.280 nan 0.000 0.476 100 G N -0.426 108.496 108.800 0.204 0.000 2.343 100 G HA2 0.430 4.387 3.960 -0.005 0.000 0.289 100 G HA3 0.430 4.387 3.960 -0.005 0.000 0.289 100 G C -1.709 173.371 174.900 0.301 0.000 1.295 100 G CA -0.488 44.704 45.100 0.155 0.000 0.869 100 G HN 1.581 nan 8.290 nan 0.000 0.522 101 c N -0.712 118.014 118.600 0.209 0.000 2.712 101 c HA 0.880 5.447 4.570 -0.005 0.000 0.308 101 c C -1.159 173.038 174.090 0.178 0.000 1.201 101 c CA -1.316 55.123 56.329 0.183 0.000 1.554 101 c CB 1.646 44.192 42.510 0.060 0.000 2.117 101 c HN 0.701 nan 8.230 nan 0.000 0.480 102 D N 1.519 122.031 120.400 0.187 0.000 2.192 102 D HA 0.607 5.244 4.640 -0.005 0.000 0.246 102 D C -0.011 176.331 176.300 0.070 0.000 1.042 102 D CA -0.049 54.034 54.000 0.137 0.000 0.847 102 D CB 2.055 42.954 40.800 0.166 0.000 1.186 102 D HN 0.843 nan 8.370 nan 0.000 0.461 103 V N -1.119 118.830 119.914 0.059 0.000 2.864 103 V HA 0.953 5.070 4.120 -0.005 0.000 0.314 103 V C 0.547 176.656 176.094 0.025 0.000 1.073 103 V CA -0.807 61.513 62.300 0.034 0.000 0.956 103 V CB 1.607 33.450 31.823 0.033 0.000 1.023 103 V HN 0.480 nan 8.190 nan 0.000 0.435 104 G N 1.473 110.278 108.800 0.008 0.000 2.543 104 G HA2 0.549 4.506 3.960 -0.005 0.000 0.290 104 G HA3 0.549 4.506 3.960 -0.005 0.000 0.290 104 G C -1.787 173.117 174.900 0.006 0.000 1.310 104 G CA -1.228 43.868 45.100 -0.007 0.000 1.025 104 G HN 0.639 nan 8.290 nan 0.000 0.502 105 P HA -0.072 nan 4.420 nan 0.000 0.218 105 P C 0.780 178.093 177.300 0.022 0.000 1.146 105 P CA 1.683 64.788 63.100 0.008 0.000 0.813 105 P CB 0.060 31.754 31.700 -0.010 0.000 0.778 106 D N -3.303 117.102 120.400 0.008 0.000 2.339 106 D HA 0.220 4.856 4.640 -0.005 0.000 0.217 106 D C 1.269 177.569 176.300 -0.001 0.000 1.050 106 D CA 0.343 54.344 54.000 0.002 0.000 0.856 106 D CB -0.636 40.161 40.800 -0.005 0.000 0.922 106 D HN 0.108 nan 8.370 nan 0.000 0.518 107 G N 0.427 109.232 108.800 0.009 0.000 2.159 107 G HA2 -0.320 3.636 3.960 -0.005 0.000 0.256 107 G HA3 -0.320 3.636 3.960 -0.005 0.000 0.256 107 G C 0.186 175.078 174.900 -0.014 0.000 0.977 107 G CA -0.291 44.810 45.100 0.000 0.000 0.652 107 G HN 0.361 nan 8.290 nan 0.000 0.531 108 R N -0.486 120.006 120.500 -0.013 0.000 2.490 108 R HA 0.503 4.839 4.340 -0.005 0.000 0.278 108 R C 0.564 176.853 176.300 -0.019 0.000 1.069 108 R CA -0.851 55.237 56.100 -0.021 0.000 1.080 108 R CB 1.007 31.294 30.300 -0.021 0.000 1.030 108 R HN 0.271 nan 8.270 nan 0.000 0.491 109 L N 3.044 124.250 121.223 -0.028 0.000 2.559 109 L HA -0.099 4.238 4.340 -0.005 0.000 0.274 109 L C 0.457 177.312 176.870 -0.026 0.000 1.205 109 L CA 0.561 55.385 54.840 -0.028 0.000 0.907 109 L CB 0.344 42.378 42.059 -0.042 0.000 1.153 109 L HN 0.614 nan 8.230 nan 0.000 0.490 110 L N 4.964 126.178 121.223 -0.015 0.000 2.200 110 L HA 0.350 4.686 4.340 -0.005 0.000 0.200 110 L C 0.791 177.634 176.870 -0.044 0.000 1.072 110 L CA 1.104 55.933 54.840 -0.019 0.000 0.787 110 L CB -0.248 41.813 42.059 0.002 0.000 0.957 110 L HN 0.928 nan 8.230 nan 0.000 0.459 111 R N -2.213 118.257 120.500 -0.050 0.000 2.709 111 R HA 0.566 4.902 4.340 -0.005 0.000 0.270 111 R C -0.912 175.282 176.300 -0.176 0.000 1.038 111 R CA -0.401 55.609 56.100 -0.150 0.000 0.872 111 R CB 0.341 30.496 30.300 -0.242 0.000 1.259 111 R HN -0.046 nan 8.270 nan 0.000 0.473 112 G N 0.925 109.569 108.800 -0.261 0.000 2.454 112 G HA2 0.688 4.645 3.960 -0.005 0.000 0.329 112 G HA3 0.688 4.645 3.960 -0.005 0.000 0.329 112 G C -1.693 173.003 174.900 -0.339 0.000 1.177 112 G CA -0.672 44.344 45.100 -0.139 0.000 0.951 112 G HN 0.373 nan 8.290 nan 0.000 0.485 113 Y N -0.548 119.814 120.300 0.103 0.000 2.553 113 Y HA 0.597 5.144 4.550 -0.005 0.000 0.347 113 Y C -0.726 175.289 175.900 0.192 0.000 1.019 113 Y CA -1.145 57.023 58.100 0.114 0.000 1.032 113 Y CB 3.188 41.705 38.460 0.094 0.000 1.284 113 Y HN 0.473 nan 8.280 nan 0.000 0.466 114 D N 1.629 122.240 120.400 0.351 0.000 2.296 114 D HA 0.194 4.831 4.640 -0.005 0.000 0.224 114 D C -1.683 174.837 176.300 0.366 0.000 1.324 114 D CA -0.428 53.776 54.000 0.341 0.000 0.940 114 D CB 0.630 41.595 40.800 0.274 0.000 1.492 114 D HN 0.667 nan 8.370 nan 0.000 0.531 115 Q N 1.511 121.508 119.800 0.329 0.000 2.375 115 Q HA 0.683 5.020 4.340 -0.005 0.000 0.271 115 Q C -1.186 175.005 176.000 0.317 0.000 1.074 115 Q CA -1.050 54.951 55.803 0.330 0.000 0.808 115 Q CB 2.535 31.437 28.738 0.274 0.000 1.327 115 Q HN 0.127 nan 8.270 nan 0.000 0.441 116 D N 0.657 121.274 120.400 0.363 0.000 2.342 116 D HA 0.706 5.343 4.640 -0.005 0.000 0.243 116 D C -1.309 175.205 176.300 0.356 0.000 1.019 116 D CA -0.318 53.902 54.000 0.365 0.000 0.864 116 D CB 1.913 42.973 40.800 0.433 0.000 1.315 116 D HN 0.638 nan 8.370 nan 0.000 0.468 117 A N 1.486 124.494 122.820 0.313 0.000 2.435 117 A HA 0.615 4.932 4.320 -0.005 0.000 0.304 117 A C -1.873 175.895 177.584 0.308 0.000 1.064 117 A CA -0.651 51.567 52.037 0.301 0.000 0.727 117 A CB 1.092 20.225 19.000 0.222 0.000 1.284 117 A HN 0.503 nan 8.150 nan 0.000 0.415 118 Y N 1.297 121.678 120.300 0.135 0.000 2.331 118 Y HA 0.438 4.988 4.550 -0.001 0.000 0.334 118 Y C -0.207 175.719 175.900 0.044 0.000 0.960 118 Y CA -0.907 57.225 58.100 0.054 0.000 1.130 118 Y CB 1.085 39.540 38.460 -0.008 0.000 1.164 118 Y HN 0.889 nan 8.280 nan 0.000 0.458 119 D N 4.492 124.682 120.400 -0.349 0.000 2.751 119 D HA -0.191 4.445 4.640 -0.005 0.000 0.233 119 D C 1.189 177.419 176.300 -0.117 0.000 1.149 119 D CA 2.013 55.826 54.000 -0.312 0.000 0.682 119 D CB -1.168 39.337 40.800 -0.493 0.000 1.068 119 D HN 1.264 nan 8.370 nan 0.000 0.429 120 G N -0.975 107.813 108.800 -0.019 0.000 2.176 120 G HA2 -0.355 3.602 3.960 -0.005 0.000 0.253 120 G HA3 -0.355 3.602 3.960 -0.005 0.000 0.253 120 G C 0.312 175.244 174.900 0.054 0.000 0.979 120 G CA 0.645 45.759 45.100 0.024 0.000 0.641 120 G HN 0.474 nan 8.290 nan 0.000 0.530 121 K N 0.869 121.313 120.400 0.073 0.000 2.164 121 K HA 0.410 4.727 4.320 -0.005 0.000 0.258 121 K C -0.568 176.144 176.600 0.186 0.000 0.951 121 K CA -1.001 55.351 56.287 0.109 0.000 0.844 121 K CB 0.959 33.515 32.500 0.093 0.000 1.099 121 K HN 0.073 nan 8.250 nan 0.000 0.435 122 D N 1.534 122.039 120.400 0.176 0.000 2.571 122 D HA -0.122 4.514 4.640 -0.005 0.000 0.231 122 D C 0.094 176.568 176.300 0.291 0.000 1.133 122 D CA 0.772 54.899 54.000 0.212 0.000 0.862 122 D CB 0.366 41.261 40.800 0.158 0.000 1.179 122 D HN 0.477 nan 8.370 nan 0.000 0.474 123 Y N 2.200 122.607 120.300 0.178 0.000 2.808 123 Y HA 0.401 4.947 4.550 -0.006 0.000 0.244 123 Y C 0.092 176.062 175.900 0.116 0.000 1.033 123 Y CA -0.006 58.195 58.100 0.169 0.000 1.415 123 Y CB 0.589 39.161 38.460 0.186 0.000 1.420 123 Y HN 0.417 nan 8.280 nan 0.000 0.484 124 I N 0.940 121.632 120.570 0.202 0.000 2.722 124 I HA 0.674 4.841 4.170 -0.005 0.000 0.295 124 I C -1.818 174.509 176.117 0.350 0.000 1.161 124 I CA -1.024 60.355 61.300 0.130 0.000 1.032 124 I CB 2.027 39.969 38.000 -0.097 0.000 1.244 124 I HN 0.212 nan 8.210 nan 0.000 0.421 125 A N 6.661 129.723 122.820 0.403 0.000 2.398 125 A HA 0.597 4.914 4.320 -0.005 0.000 0.301 125 A C -1.434 176.424 177.584 0.456 0.000 1.041 125 A CA -0.539 51.752 52.037 0.424 0.000 0.711 125 A CB 1.508 20.672 19.000 0.273 0.000 1.240 125 A HN 0.659 nan 8.150 nan 0.000 0.420 126 L N 2.491 123.919 121.223 0.342 0.000 2.513 126 L HA 0.140 4.477 4.340 -0.005 0.000 0.272 126 L C 0.249 177.042 176.870 -0.129 0.000 1.187 126 L CA 0.331 55.027 54.840 -0.240 0.000 0.895 126 L CB -0.159 41.678 42.059 -0.369 0.000 1.147 126 L HN 0.724 nan 8.230 nan 0.000 0.483 127 N N 3.185 121.763 118.700 -0.204 0.000 2.354 127 N HA -0.027 4.710 4.740 -0.005 0.000 0.246 127 N C 0.762 176.182 175.510 -0.149 0.000 1.285 127 N CA -0.080 52.899 53.050 -0.118 0.000 0.925 127 N CB 0.436 38.862 38.487 -0.101 0.000 1.174 127 N HN 0.716 nan 8.380 nan 0.000 0.478 128 E N 0.138 120.266 120.200 -0.120 0.000 2.265 128 E HA -0.209 4.138 4.350 -0.005 0.000 0.196 128 E C 0.305 176.820 176.600 -0.142 0.000 0.996 128 E CA 1.110 57.420 56.400 -0.150 0.000 0.832 128 E CB 0.086 29.712 29.700 -0.123 0.000 0.756 128 E HN 0.552 nan 8.360 nan 0.000 0.491 129 D N 0.193 120.517 120.400 -0.126 0.000 2.348 129 D HA -0.179 4.458 4.640 -0.005 0.000 0.216 129 D C 1.078 177.297 176.300 -0.135 0.000 0.970 129 D CA 0.446 54.378 54.000 -0.113 0.000 0.889 129 D CB -0.344 40.400 40.800 -0.093 0.000 0.912 129 D HN 0.366 nan 8.370 nan 0.000 0.524 130 L N -0.313 120.800 121.223 -0.183 0.000 4.040 130 L HA -0.252 4.085 4.340 -0.005 0.000 0.410 130 L C 0.581 177.315 176.870 -0.225 0.000 1.187 130 L CA 0.681 55.395 54.840 -0.210 0.000 0.956 130 L CB -2.566 39.412 42.059 -0.136 0.000 2.022 130 L HN 0.403 nan 8.230 nan 0.000 0.897 131 S N -3.671 111.881 115.700 -0.247 0.000 2.661 131 S HA 0.250 4.717 4.470 -0.005 0.000 0.275 131 S C 0.352 174.817 174.600 -0.225 0.000 1.075 131 S CA 0.263 58.346 58.200 -0.196 0.000 1.251 131 S CB 0.942 64.081 63.200 -0.102 0.000 1.167 131 S HN 0.467 nan 8.310 nan 0.000 0.648 132 S N -0.223 115.296 115.700 -0.302 0.000 2.671 132 S HA 0.845 5.312 4.470 -0.005 0.000 0.299 132 S C -1.551 172.804 174.600 -0.408 0.000 1.116 132 S CA -0.910 57.146 58.200 -0.239 0.000 0.912 132 S CB 0.781 63.941 63.200 -0.066 0.000 1.130 132 S HN 0.450 nan 8.310 nan 0.000 0.501 133 W N 0.141 121.478 121.300 0.062 0.000 2.689 133 W HA 0.593 5.250 4.660 -0.006 0.000 0.340 133 W C -0.499 176.043 176.519 0.038 0.000 1.060 133 W CA -0.579 56.811 57.345 0.075 0.000 1.218 133 W CB 2.069 31.592 29.460 0.105 0.000 1.410 133 W HN 0.561 nan 8.180 nan 0.000 0.528 134 T N 2.521 117.250 114.554 0.292 0.000 2.772 134 T HA 0.627 4.974 4.350 -0.005 0.000 0.288 134 T C -0.264 174.513 174.700 0.128 0.000 0.994 134 T CA -0.425 61.774 62.100 0.164 0.000 0.951 134 T CB 0.658 69.598 68.868 0.119 0.000 0.933 134 T HN 0.480 nan 8.240 nan 0.000 0.447 135 A N 2.167 125.009 122.820 0.037 0.000 2.305 135 A HA 0.764 5.081 4.320 -0.005 0.000 0.322 135 A C 1.286 178.831 177.584 -0.065 0.000 1.187 135 A CA -0.606 51.379 52.037 -0.086 0.000 0.825 135 A CB 0.625 19.522 19.000 -0.172 0.000 1.164 135 A HN 0.931 nan 8.150 nan 0.000 0.498 136 A N 1.827 124.598 122.820 -0.081 0.000 2.067 136 A HA 0.353 4.670 4.320 -0.005 0.000 0.217 136 A C 0.526 178.113 177.584 0.004 0.000 1.156 136 A CA 1.654 53.691 52.037 0.001 0.000 0.683 136 A CB -0.380 18.658 19.000 0.063 0.000 0.808 136 A HN 0.973 nan 8.150 nan 0.000 0.455 137 D N -5.083 115.289 120.400 -0.046 0.000 2.779 137 D HA 0.208 4.845 4.640 -0.005 0.000 0.331 137 D C 0.563 176.801 176.300 -0.103 0.000 1.331 137 D CA 0.235 54.223 54.000 -0.021 0.000 0.866 137 D CB -0.225 40.628 40.800 0.087 0.000 1.409 137 D HN -0.042 nan 8.370 nan 0.000 0.486 138 T N -3.072 111.425 114.554 -0.095 0.000 2.929 138 T HA 0.011 4.358 4.350 -0.005 0.000 0.271 138 T C 1.794 176.333 174.700 -0.268 0.000 1.085 138 T CA 1.350 63.356 62.100 -0.157 0.000 1.125 138 T CB -0.563 68.232 68.868 -0.123 0.000 0.874 138 T HN 0.581 nan 8.240 nan 0.000 0.494 139 A N 2.011 124.652 122.820 -0.299 0.000 1.855 139 A HA 0.429 4.746 4.320 -0.005 0.000 0.215 139 A C 2.836 180.178 177.584 -0.403 0.000 1.191 139 A CA 1.570 53.339 52.037 -0.447 0.000 0.613 139 A CB -1.424 17.173 19.000 -0.672 0.000 0.829 139 A HN 0.716 nan 8.150 nan 0.000 0.442 140 A N -0.718 121.814 122.820 -0.480 0.000 2.019 140 A HA -0.188 4.128 4.320 -0.005 0.000 0.219 140 A C 2.034 179.303 177.584 -0.525 0.000 1.164 140 A CA 1.602 53.136 52.037 -0.839 0.000 0.644 140 A CB -0.548 17.823 19.000 -1.048 0.000 0.805 140 A HN 0.675 nan 8.150 nan 0.000 0.449 141 Q N -0.620 118.961 119.800 -0.365 0.000 2.226 141 Q HA -0.116 4.221 4.340 -0.005 0.000 0.204 141 Q C 1.757 177.579 176.000 -0.296 0.000 0.975 141 Q CA 1.018 56.656 55.803 -0.275 0.000 0.866 141 Q CB -0.213 28.406 28.738 -0.198 0.000 0.915 141 Q HN 0.607 nan 8.270 nan 0.000 0.440 142 I N 0.253 120.598 120.570 -0.375 0.000 2.202 142 I HA -0.200 3.967 4.170 -0.005 0.000 0.242 142 I C 2.095 178.019 176.117 -0.321 0.000 1.091 142 I CA 1.483 62.554 61.300 -0.382 0.000 1.368 142 I CB -1.472 36.131 38.000 -0.662 0.000 1.058 142 I HN 0.163 nan 8.210 nan 0.000 0.410 143 T N 0.534 114.871 114.554 -0.361 0.000 2.788 143 T HA -0.241 4.106 4.350 -0.005 0.000 0.268 143 T C 1.854 176.095 174.700 -0.766 0.000 1.044 143 T CA 1.491 63.243 62.100 -0.581 0.000 1.139 143 T CB -0.234 68.241 68.868 -0.655 0.000 0.867 143 T HN 0.397 nan 8.240 nan 0.000 0.454 144 Q N 0.896 120.352 119.800 -0.574 0.000 2.061 144 Q HA -0.173 4.164 4.340 -0.005 0.000 0.204 144 Q C 2.408 178.284 176.000 -0.206 0.000 0.984 144 Q CA 1.469 57.024 55.803 -0.414 0.000 0.846 144 Q CB -0.048 28.555 28.738 -0.225 0.000 0.902 144 Q HN 0.461 nan 8.270 nan 0.000 0.421 145 R N 0.044 120.444 120.500 -0.167 0.000 2.096 145 R HA -0.105 4.232 4.340 -0.005 0.000 0.235 145 R C 2.392 178.671 176.300 -0.035 0.000 1.127 145 R CA 1.680 57.734 56.100 -0.077 0.000 0.968 145 R CB -0.066 30.179 30.300 -0.090 0.000 0.861 145 R HN 0.218 nan 8.270 nan 0.000 0.440 146 K N -0.572 119.788 120.400 -0.067 0.000 2.057 146 K HA -0.146 4.171 4.320 -0.005 0.000 0.206 146 K C 1.793 178.505 176.600 0.186 0.000 1.050 146 K CA 1.212 57.520 56.287 0.035 0.000 0.935 146 K CB -0.066 32.446 32.500 0.019 0.000 0.715 146 K HN 0.187 nan 8.250 nan 0.000 0.439 147 W N 1.908 123.098 121.300 -0.182 0.000 2.418 147 W HA -0.028 4.629 4.660 -0.006 0.000 0.292 147 W C 1.793 178.285 176.519 -0.046 0.000 1.213 147 W CA 0.449 57.666 57.345 -0.213 0.000 1.283 147 W CB -0.628 28.478 29.460 -0.590 0.000 1.119 147 W HN 0.186 nan 8.180 nan 0.000 0.542 148 E N -0.058 120.262 120.200 0.200 0.000 2.051 148 E HA -0.160 4.187 4.350 -0.005 0.000 0.192 148 E C 2.323 179.009 176.600 0.143 0.000 0.991 148 E CA 1.582 58.110 56.400 0.214 0.000 0.799 148 E CB -0.436 29.363 29.700 0.165 0.000 0.748 148 E HN 0.114 nan 8.360 nan 0.000 0.449 149 A N 0.994 123.874 122.820 0.100 0.000 1.972 149 A HA -0.032 4.285 4.320 -0.005 0.000 0.219 149 A C 2.148 179.772 177.584 0.066 0.000 1.169 149 A CA 1.519 53.597 52.037 0.069 0.000 0.635 149 A CB -0.243 18.784 19.000 0.046 0.000 0.810 149 A HN 0.259 nan 8.150 nan 0.000 0.446 150 A N -1.658 121.210 122.820 0.080 0.000 2.345 150 A HA 0.360 4.677 4.320 -0.005 0.000 0.225 150 A C 0.809 178.417 177.584 0.040 0.000 1.243 150 A CA -0.109 51.956 52.037 0.046 0.000 0.875 150 A CB -0.073 18.944 19.000 0.029 0.000 0.929 150 A HN 0.297 nan 8.150 nan 0.000 0.502 151 R N -1.351 119.198 120.500 0.082 0.000 3.416 151 R HA -0.156 4.181 4.340 -0.005 0.000 0.263 151 R C 0.811 177.163 176.300 0.086 0.000 1.053 151 R CA 0.847 57.001 56.100 0.090 0.000 0.705 151 R CB -2.915 27.415 30.300 0.050 0.000 1.124 151 R HN 0.386 nan 8.270 nan 0.000 0.444 152 V N -0.469 119.515 119.914 0.117 0.000 2.427 152 V HA -0.229 3.888 4.120 -0.005 0.000 0.248 152 V C 2.624 178.844 176.094 0.210 0.000 1.051 152 V CA 2.147 64.472 62.300 0.041 0.000 1.048 152 V CB -0.430 31.221 31.823 -0.286 0.000 0.666 152 V HN 0.592 nan 8.190 nan 0.000 0.456 153 A N 0.181 123.234 122.820 0.387 0.000 1.908 153 A HA -0.272 4.044 4.320 -0.005 0.000 0.218 153 A C 2.119 179.709 177.584 0.011 0.000 1.181 153 A CA 2.144 54.237 52.037 0.094 0.000 0.627 153 A CB -0.511 18.438 19.000 -0.085 0.000 0.818 153 A HN 0.542 nan 8.150 nan 0.000 0.445 154 E N -0.173 120.051 120.200 0.040 0.000 2.153 154 E HA -0.163 4.184 4.350 -0.005 0.000 0.194 154 E C 2.215 178.826 176.600 0.018 0.000 0.988 154 E CA 1.447 57.856 56.400 0.016 0.000 0.811 154 E CB -0.171 29.543 29.700 0.023 0.000 0.746 154 E HN 0.784 nan 8.360 nan 0.000 0.466 155 Q N -0.086 119.727 119.800 0.022 0.000 2.163 155 Q HA -0.083 4.253 4.340 -0.005 0.000 0.198 155 Q C 1.359 177.384 176.000 0.043 0.000 0.954 155 Q CA 0.856 56.669 55.803 0.017 0.000 0.851 155 Q CB 0.152 28.878 28.738 -0.020 0.000 0.928 155 Q HN 0.210 nan 8.270 nan 0.000 0.459 156 D N 0.868 121.290 120.400 0.036 0.000 2.097 156 D HA -0.166 4.471 4.640 -0.005 0.000 0.195 156 D C 1.793 178.163 176.300 0.117 0.000 0.989 156 D CA 1.062 55.108 54.000 0.076 0.000 0.827 156 D CB -0.084 40.736 40.800 0.035 0.000 0.966 156 D HN 0.113 nan 8.370 nan 0.000 0.456 157 R N 0.497 121.020 120.500 0.038 0.000 2.081 157 R HA -0.099 4.237 4.340 -0.005 0.000 0.235 157 R C 2.089 178.409 176.300 0.032 0.000 1.131 157 R CA 1.405 57.513 56.100 0.014 0.000 0.960 157 R CB -0.154 30.130 30.300 -0.027 0.000 0.856 157 R HN 0.093 nan 8.270 nan 0.000 0.436 158 A N 0.460 123.308 122.820 0.048 0.000 1.865 158 A HA -0.255 4.062 4.320 -0.005 0.000 0.217 158 A C 2.041 179.671 177.584 0.078 0.000 1.191 158 A CA 1.573 53.639 52.037 0.049 0.000 0.623 158 A CB -1.071 17.959 19.000 0.050 0.000 0.826 158 A HN 0.633 nan 8.150 nan 0.000 0.444 159 Y N 0.543 120.854 120.300 0.018 0.000 2.097 159 Y HA -0.199 4.347 4.550 -0.006 0.000 0.282 159 Y C 1.998 177.936 175.900 0.063 0.000 1.152 159 Y CA 2.059 60.188 58.100 0.048 0.000 1.136 159 Y CB -0.485 38.019 38.460 0.072 0.000 0.975 159 Y HN 0.205 nan 8.280 nan 0.000 0.498 160 L N 0.053 121.275 121.223 -0.001 0.000 2.083 160 L HA -0.200 4.137 4.340 -0.005 0.000 0.209 160 L C 2.175 178.958 176.870 -0.146 0.000 1.083 160 L CA 1.832 56.611 54.840 -0.101 0.000 0.752 160 L CB -0.490 41.614 42.059 0.076 0.000 0.899 160 L HN 0.317 nan 8.230 nan 0.000 0.433 161 E N -0.687 119.458 120.200 -0.092 0.000 2.442 161 E HA 0.004 4.351 4.350 -0.005 0.000 0.195 161 E C 1.603 178.146 176.600 -0.095 0.000 1.030 161 E CA 0.475 56.826 56.400 -0.081 0.000 0.869 161 E CB 0.246 29.916 29.700 -0.050 0.000 0.857 161 E HN 0.539 nan 8.360 nan 0.000 0.505 162 G N 0.991 109.717 108.800 -0.123 0.000 2.583 162 G HA2 -0.011 3.945 3.960 -0.005 0.000 0.214 162 G HA3 -0.011 3.945 3.960 -0.005 0.000 0.214 162 G C 1.042 175.846 174.900 -0.160 0.000 2.072 162 G CA -0.315 44.721 45.100 -0.106 0.000 0.745 162 G HN 0.076 nan 8.290 nan 0.000 0.762 163 L N 0.928 122.054 121.223 -0.162 0.000 2.021 163 L HA -0.144 4.193 4.340 -0.005 0.000 0.215 163 L C 2.776 179.482 176.870 -0.274 0.000 1.074 163 L CA 2.193 56.946 54.840 -0.146 0.000 0.760 163 L CB -0.908 41.174 42.059 0.039 0.000 0.889 163 L HN 0.401 nan 8.230 nan 0.000 0.433 164 c N -1.276 116.945 118.600 -0.632 0.000 2.393 164 c HA -0.184 4.382 4.570 -0.005 0.000 0.276 164 c C 2.922 176.876 174.090 -0.226 0.000 1.215 164 c CA 1.754 57.788 56.329 -0.492 0.000 1.743 164 c CB -1.018 41.124 42.510 -0.613 0.000 2.044 164 c HN 0.613 nan 8.230 nan 0.000 0.464 165 V N -0.577 119.216 119.914 -0.203 0.000 2.453 165 V HA -0.099 4.017 4.120 -0.005 0.000 0.247 165 V C 2.113 178.120 176.094 -0.144 0.000 1.048 165 V CA 2.350 64.570 62.300 -0.134 0.000 1.049 165 V CB -1.139 30.624 31.823 -0.100 0.000 0.672 165 V HN 0.617 nan 8.190 nan 0.000 0.457 166 E N 2.092 122.202 120.200 -0.149 0.000 2.072 166 E HA -0.134 4.213 4.350 -0.005 0.000 0.191 166 E C 2.442 178.915 176.600 -0.211 0.000 0.985 166 E CA 1.779 58.095 56.400 -0.141 0.000 0.801 166 E CB -0.286 29.354 29.700 -0.101 0.000 0.750 166 E HN 0.869 nan 8.360 nan 0.000 0.452 167 S N 1.120 116.656 115.700 -0.274 0.000 2.371 167 S HA -0.119 4.348 4.470 -0.005 0.000 0.224 167 S C 2.079 176.135 174.600 -0.908 0.000 1.029 167 S CA 0.548 58.420 58.200 -0.548 0.000 0.978 167 S CB -0.395 62.559 63.200 -0.410 0.000 0.833 167 S HN 0.147 nan 8.310 nan 0.000 0.466 168 L N 2.034 122.943 121.223 -0.523 0.000 2.042 168 L HA 0.004 4.340 4.340 -0.005 0.000 0.210 168 L C 2.624 179.327 176.870 -0.279 0.000 1.076 168 L CA 1.657 56.294 54.840 -0.339 0.000 0.749 168 L CB -0.719 41.262 42.059 -0.130 0.000 0.893 168 L HN 0.201 nan 8.230 nan 0.000 0.432 169 R N -0.830 119.532 120.500 -0.229 0.000 2.091 169 R HA -0.208 4.129 4.340 -0.005 0.000 0.238 169 R C 2.499 178.693 176.300 -0.176 0.000 1.136 169 R CA 1.865 57.862 56.100 -0.171 0.000 0.959 169 R CB -0.380 29.845 30.300 -0.125 0.000 0.856 169 R HN 0.408 nan 8.270 nan 0.000 0.437 170 R N -0.182 120.193 120.500 -0.208 0.000 2.075 170 R HA -0.164 4.173 4.340 -0.005 0.000 0.232 170 R C 1.869 178.145 176.300 -0.039 0.000 1.126 170 R CA 1.481 57.505 56.100 -0.126 0.000 0.963 170 R CB -0.207 30.025 30.300 -0.114 0.000 0.858 170 R HN 0.192 nan 8.270 nan 0.000 0.435 171 Y N 0.894 121.084 120.300 -0.183 0.000 2.224 171 Y HA -0.152 4.395 4.550 -0.006 0.000 0.289 171 Y C 2.134 177.668 175.900 -0.609 0.000 1.146 171 Y CA 0.685 58.571 58.100 -0.358 0.000 1.182 171 Y CB -0.702 37.499 38.460 -0.432 0.000 0.983 171 Y HN 0.075 nan 8.280 nan 0.000 0.524 172 L N -0.441 120.588 121.223 -0.324 0.000 2.141 172 L HA -0.180 4.157 4.340 -0.005 0.000 0.209 172 L C 2.460 179.147 176.870 -0.305 0.000 1.094 172 L CA 1.527 56.121 54.840 -0.409 0.000 0.763 172 L CB -0.316 41.510 42.059 -0.388 0.000 0.908 172 L HN 0.114 nan 8.230 nan 0.000 0.437 173 E N 0.571 120.652 120.200 -0.198 0.000 2.046 173 E HA -0.174 4.173 4.350 -0.005 0.000 0.190 173 E C 1.905 178.439 176.600 -0.111 0.000 0.982 173 E CA 1.294 57.618 56.400 -0.127 0.000 0.800 173 E CB -0.029 29.623 29.700 -0.080 0.000 0.756 173 E HN 0.276 nan 8.360 nan 0.000 0.449 174 N N -0.223 118.424 118.700 -0.088 0.000 2.223 174 N HA -0.066 4.671 4.740 -0.005 0.000 0.185 174 N C 1.178 176.653 175.510 -0.058 0.000 1.016 174 N CA 1.444 54.486 53.050 -0.014 0.000 0.863 174 N CB -0.330 38.222 38.487 0.108 0.000 0.983 174 N HN 0.271 nan 8.380 nan 0.000 0.429 175 G N 0.538 109.130 108.800 -0.345 0.000 3.805 175 G HA2 0.032 3.989 3.960 -0.005 0.000 0.290 175 G HA3 0.032 3.989 3.960 -0.005 0.000 0.290 175 G C 1.111 175.796 174.900 -0.358 0.000 1.077 175 G CA -0.269 44.514 45.100 -0.527 0.000 0.852 175 G HN 0.363 nan 8.290 nan 0.000 0.531 176 K N 0.867 121.136 120.400 -0.219 0.000 2.211 176 K HA -0.138 4.178 4.320 -0.005 0.000 0.204 176 K C 1.806 178.354 176.600 -0.086 0.000 1.047 176 K CA 1.575 57.770 56.287 -0.152 0.000 0.935 176 K CB -0.149 32.291 32.500 -0.101 0.000 0.728 176 K HN 0.454 nan 8.250 nan 0.000 0.452 177 E N 1.445 121.610 120.200 -0.059 0.000 2.274 177 E HA -0.152 4.194 4.350 -0.005 0.000 0.194 177 E C 1.289 177.876 176.600 -0.022 0.000 0.996 177 E CA 1.647 58.034 56.400 -0.021 0.000 0.840 177 E CB -0.002 29.698 29.700 0.001 0.000 0.772 177 E HN 0.545 nan 8.360 nan 0.000 0.491 178 T N -1.556 112.966 114.554 -0.053 0.000 3.098 178 T HA 0.172 4.519 4.350 -0.005 0.000 0.246 178 T C 2.010 176.657 174.700 -0.089 0.000 0.983 178 T CA -0.061 61.997 62.100 -0.069 0.000 1.094 178 T CB -0.519 68.329 68.868 -0.033 0.000 1.035 178 T HN 0.078 nan 8.240 nan 0.000 0.456 179 L N 0.905 122.048 121.223 -0.134 0.000 2.141 179 L HA 0.066 4.403 4.340 -0.005 0.000 0.209 179 L C 2.335 179.236 176.870 0.052 0.000 1.094 179 L CA 1.288 56.077 54.840 -0.084 0.000 0.763 179 L CB -0.522 41.317 42.059 -0.367 0.000 0.908 179 L HN 0.364 nan 8.230 nan 0.000 0.437 180 Q N -0.351 119.448 119.800 -0.002 0.000 2.188 180 Q HA 0.145 4.482 4.340 -0.005 0.000 0.212 180 Q C 0.210 176.281 176.000 0.119 0.000 0.846 180 Q CA -0.113 55.746 55.803 0.093 0.000 0.989 180 Q CB 0.687 29.429 28.738 0.007 0.000 1.114 180 Q HN 0.244 nan 8.270 nan 0.000 0.488 181 R N 0.998 121.574 120.500 0.127 0.000 2.343 181 R HA 0.580 4.917 4.340 -0.005 0.000 0.320 181 R C -1.325 175.121 176.300 0.243 0.000 0.956 181 R CA -0.210 55.972 56.100 0.136 0.000 0.836 181 R CB 1.139 31.485 30.300 0.077 0.000 1.151 181 R HN 0.046 nan 8.270 nan 0.000 0.450 182 A N 4.189 127.157 122.820 0.246 0.000 2.274 182 A HA 0.310 4.626 4.320 -0.005 0.000 0.309 182 A C -0.963 176.809 177.584 0.312 0.000 1.226 182 A CA -0.719 51.522 52.037 0.339 0.000 0.853 182 A CB 0.739 19.893 19.000 0.256 0.000 1.146 182 A HN 0.738 nan 8.150 nan 0.000 0.518 183 D N 4.596 125.228 120.400 0.386 0.000 2.274 183 D HA 0.393 5.029 4.640 -0.005 0.000 0.239 183 D C -2.472 173.962 176.300 0.224 0.000 1.104 183 D CA -0.999 53.164 54.000 0.272 0.000 0.840 183 D CB 1.608 42.556 40.800 0.247 0.000 1.100 183 D HN 0.310 nan 8.370 nan 0.000 0.477 184 P HA 0.224 nan 4.420 nan 0.000 0.277 184 P C -2.624 174.662 177.300 -0.023 0.000 1.240 184 P CA -1.499 61.602 63.100 0.002 0.000 0.798 184 P CB 0.208 31.954 31.700 0.076 0.000 0.979 185 P HA 0.157 nan 4.420 nan 0.000 0.271 185 P C -0.515 176.850 177.300 0.110 0.000 1.218 185 P CA 0.066 63.218 63.100 0.085 0.000 0.780 185 P CB 0.556 32.217 31.700 -0.066 0.000 0.901 186 K N 1.310 121.814 120.400 0.173 0.000 2.258 186 K HA 0.416 4.732 4.320 -0.005 0.000 0.284 186 K C 0.412 177.144 176.600 0.221 0.000 1.051 186 K CA -0.226 56.153 56.287 0.153 0.000 0.923 186 K CB 0.465 33.043 32.500 0.129 0.000 1.046 186 K HN 0.490 nan 8.250 nan 0.000 0.474 187 T N 0.413 115.087 114.554 0.200 0.000 2.861 187 T HA 0.465 4.812 4.350 -0.005 0.000 0.287 187 T C -0.769 174.117 174.700 0.310 0.000 1.003 187 T CA -1.001 61.242 62.100 0.239 0.000 0.977 187 T CB 1.195 70.134 68.868 0.117 0.000 0.996 187 T HN 0.784 nan 8.240 nan 0.000 0.448 188 H N -0.008 119.183 119.070 0.203 0.000 3.037 188 H HA 0.672 5.225 4.556 -0.005 0.000 0.355 188 H C -2.011 173.520 175.328 0.338 0.000 1.263 188 H CA -1.089 55.080 56.048 0.202 0.000 1.129 188 H CB 1.136 30.977 29.762 0.131 0.000 1.861 188 H HN 0.542 nan 8.280 nan 0.000 0.546 189 V N 2.275 122.384 119.914 0.325 0.000 2.417 189 V HA 0.399 4.516 4.120 -0.005 0.000 0.291 189 V C 0.505 176.902 176.094 0.506 0.000 1.024 189 V CA -0.223 62.317 62.300 0.400 0.000 0.861 189 V CB 1.400 33.521 31.823 0.497 0.000 0.985 189 V HN 1.031 nan 8.190 nan 0.000 0.436 190 T N 0.701 115.471 114.554 0.360 0.000 2.940 190 T HA 0.523 4.870 4.350 -0.005 0.000 0.288 190 T C -0.679 173.806 174.700 -0.357 0.000 1.033 190 T CA -0.641 61.542 62.100 0.138 0.000 1.033 190 T CB 1.822 70.789 68.868 0.165 0.000 1.079 190 T HN 0.694 nan 8.240 nan 0.000 0.496 191 H N 1.284 119.792 119.070 -0.938 0.000 2.800 191 H HA 0.327 4.880 4.556 -0.005 0.000 0.322 191 H C -1.348 173.425 175.328 -0.925 0.000 0.979 191 H CA -0.469 54.895 56.048 -1.140 0.000 1.277 191 H CB 0.616 29.195 29.762 -1.973 0.000 1.484 191 H HN 0.883 nan 8.280 nan 0.000 0.512 192 H N 5.358 124.170 119.070 -0.430 0.000 2.866 192 H HA 0.271 4.825 4.556 -0.004 0.000 0.287 192 H C -2.528 172.628 175.328 -0.286 0.000 1.106 192 H CA -1.900 53.997 56.048 -0.250 0.000 1.396 192 H CB 1.179 30.828 29.762 -0.189 0.000 1.469 192 H HN 0.460 nan 8.280 nan 0.000 0.500 193 P HA -0.042 nan 4.420 nan 0.000 0.263 193 P C 0.499 177.762 177.300 -0.063 0.000 1.195 193 P CA 0.101 63.139 63.100 -0.102 0.000 0.762 193 P CB 0.930 32.617 31.700 -0.022 0.000 0.799 194 I N 0.942 121.463 120.570 -0.081 0.000 2.429 194 I HA -0.012 4.155 4.170 -0.005 0.000 0.247 194 I C 1.274 177.372 176.117 -0.031 0.000 1.099 194 I CA 1.427 62.691 61.300 -0.060 0.000 1.422 194 I CB -0.715 37.239 38.000 -0.076 0.000 1.112 194 I HN 0.412 nan 8.210 nan 0.000 0.430 195 S N -1.090 114.599 115.700 -0.019 0.000 2.790 195 S HA 0.318 4.785 4.470 -0.005 0.000 0.292 195 S C 0.235 174.858 174.600 0.038 0.000 1.197 195 S CA -0.628 57.581 58.200 0.016 0.000 0.851 195 S CB 1.720 64.935 63.200 0.025 0.000 1.217 195 S HN -0.049 nan 8.310 nan 0.000 0.526 196 D N 0.576 121.028 120.400 0.087 0.000 2.104 196 D HA -0.059 4.578 4.640 -0.005 0.000 0.194 196 D C 1.524 177.831 176.300 0.012 0.000 0.994 196 D CA 1.806 55.839 54.000 0.056 0.000 0.830 196 D CB -0.395 40.452 40.800 0.078 0.000 0.959 196 D HN 0.661 nan 8.370 nan 0.000 0.452 197 H N -0.454 118.600 119.070 -0.027 0.000 2.544 197 H HA 0.238 4.791 4.556 -0.005 0.000 0.269 197 H C 0.169 175.468 175.328 -0.049 0.000 0.970 197 H CA 0.457 56.488 56.048 -0.028 0.000 1.219 197 H CB 0.951 30.700 29.762 -0.023 0.000 1.421 197 H HN 0.191 nan 8.280 nan 0.000 0.555 198 E N 1.117 121.347 120.200 0.049 0.000 2.317 198 E HA 0.418 4.764 4.350 -0.005 0.000 0.270 198 E C -1.049 175.481 176.600 -0.117 0.000 0.885 198 E CA -0.806 55.567 56.400 -0.045 0.000 0.760 198 E CB 3.504 33.175 29.700 -0.049 0.000 1.227 198 E HN -0.019 nan 8.360 nan 0.000 0.434 199 V N -1.287 118.498 119.914 -0.216 0.000 3.007 199 V HA 0.630 4.747 4.120 -0.005 0.000 0.311 199 V C -0.431 175.422 176.094 -0.401 0.000 1.120 199 V CA -0.755 61.340 62.300 -0.342 0.000 0.980 199 V CB 1.938 33.437 31.823 -0.539 0.000 1.033 199 V HN 0.587 nan 8.190 nan 0.000 0.429 200 T N 4.567 118.890 114.554 -0.385 0.000 2.767 200 T HA 0.626 4.972 4.350 -0.005 0.000 0.288 200 T C -0.284 174.154 174.700 -0.436 0.000 0.963 200 T CA -0.142 61.757 62.100 -0.335 0.000 1.019 200 T CB 0.616 69.389 68.868 -0.159 0.000 0.923 200 T HN 0.599 nan 8.240 nan 0.000 0.468 201 L N 4.190 125.107 121.223 -0.511 0.000 2.265 201 L HA 0.557 4.894 4.340 -0.005 0.000 0.289 201 L C 0.443 177.221 176.870 -0.152 0.000 1.033 201 L CA -0.660 53.919 54.840 -0.435 0.000 0.814 201 L CB 1.086 42.697 42.059 -0.747 0.000 1.203 201 L HN 0.395 nan 8.230 nan 0.000 0.423 202 R N 3.053 123.606 120.500 0.088 0.000 2.393 202 R HA 0.430 4.766 4.340 -0.005 0.000 0.315 202 R C -1.258 175.190 176.300 0.246 0.000 0.952 202 R CA -0.434 55.734 56.100 0.114 0.000 0.842 202 R CB 1.643 31.847 30.300 -0.160 0.000 1.163 202 R HN 0.692 nan 8.270 nan 0.000 0.450 203 c N 6.615 125.393 118.600 0.297 0.000 2.273 203 c HA 0.577 5.144 4.570 -0.005 0.000 0.328 203 c C -1.010 173.089 174.090 0.015 0.000 1.275 203 c CA -0.630 55.774 56.329 0.125 0.000 1.704 203 c CB -0.565 41.834 42.510 -0.186 0.000 2.326 203 c HN 0.901 nan 8.230 nan 0.000 0.517 204 W N 4.037 125.323 121.300 -0.024 0.000 2.570 204 W HA 0.646 5.303 4.660 -0.004 0.000 0.337 204 W C -0.089 176.497 176.519 0.111 0.000 1.067 204 W CA -0.417 56.961 57.345 0.055 0.000 1.229 204 W CB 1.645 31.008 29.460 -0.161 0.000 1.355 204 W HN 0.904 nan 8.180 nan 0.000 0.555 205 A N 3.875 126.981 122.820 0.477 0.000 2.385 205 A HA 0.829 5.146 4.320 -0.005 0.000 0.290 205 A C -1.489 176.479 177.584 0.641 0.000 1.094 205 A CA -0.546 51.743 52.037 0.421 0.000 0.729 205 A CB 0.497 19.595 19.000 0.163 0.000 1.194 205 A HN 0.660 nan 8.150 nan 0.000 0.442 206 L N 1.212 122.742 121.223 0.512 0.000 2.323 206 L HA 0.780 5.117 4.340 -0.005 0.000 0.265 206 L C 1.247 178.285 176.870 0.281 0.000 1.012 206 L CA -0.201 54.861 54.840 0.369 0.000 0.820 206 L CB 2.034 44.256 42.059 0.272 0.000 1.334 206 L HN 1.280 nan 8.230 nan 0.000 0.427 207 G N 1.264 110.122 108.800 0.096 0.000 2.153 207 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.252 207 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.252 207 G C -0.236 174.735 174.900 0.119 0.000 0.994 207 G CA 0.496 45.637 45.100 0.068 0.000 0.698 207 G HN 0.546 nan 8.290 nan 0.000 0.521 208 F N -1.120 118.903 119.950 0.121 0.000 2.399 208 F HA 0.853 5.376 4.527 -0.007 0.000 0.328 208 F C -0.236 175.776 175.800 0.354 0.000 1.084 208 F CA -2.564 55.481 58.000 0.075 0.000 1.053 208 F CB 1.152 39.994 39.000 -0.263 0.000 1.209 208 F HN 0.156 nan 8.300 nan 0.000 0.502 209 Y N 3.543 124.119 120.300 0.459 0.000 2.479 209 Y HA 0.526 5.073 4.550 -0.006 0.000 0.338 209 Y C -2.894 173.322 175.900 0.527 0.000 1.055 209 Y CA -2.533 55.860 58.100 0.488 0.000 1.023 209 Y CB 2.415 41.072 38.460 0.328 0.000 1.287 209 Y HN 0.517 nan 8.280 nan 0.000 0.447 210 P HA 0.217 nan 4.420 nan 0.000 0.289 210 P C -0.105 177.135 177.300 -0.101 0.000 1.299 210 P CA 0.312 62.983 63.100 -0.714 0.000 0.766 210 P CB 0.933 32.238 31.700 -0.659 0.000 1.226 211 A N -1.065 121.464 122.820 -0.486 0.000 2.015 211 A HA -0.117 4.200 4.320 -0.005 0.000 0.219 211 A C 1.142 178.695 177.584 -0.052 0.000 1.163 211 A CA 1.096 52.805 52.037 -0.546 0.000 0.646 211 A CB -1.157 17.125 19.000 -1.196 0.000 0.806 211 A HN 0.575 nan 8.150 nan 0.000 0.448 212 E N -0.118 120.005 120.200 -0.129 0.000 2.417 212 E HA 0.400 4.746 4.350 -0.005 0.000 0.261 212 E C -0.581 175.976 176.600 -0.073 0.000 1.000 212 E CA 0.447 56.779 56.400 -0.114 0.000 0.919 212 E CB -0.006 29.592 29.700 -0.170 0.000 0.955 212 E HN 0.415 nan 8.360 nan 0.000 0.455 213 I N 2.764 123.284 120.570 -0.083 0.000 2.908 213 I HA 0.340 4.506 4.170 -0.005 0.000 0.300 213 I C -1.370 174.679 176.117 -0.113 0.000 1.385 213 I CA -0.334 60.888 61.300 -0.131 0.000 1.004 213 I CB 2.265 40.028 38.000 -0.394 0.000 1.309 213 I HN 0.443 nan 8.210 nan 0.000 0.449 214 T N 6.595 121.086 114.554 -0.105 0.000 2.812 214 T HA 0.587 4.934 4.350 -0.005 0.000 0.282 214 T C -0.854 173.798 174.700 -0.080 0.000 0.990 214 T CA -0.431 61.622 62.100 -0.078 0.000 0.960 214 T CB 1.215 70.048 68.868 -0.057 0.000 0.948 214 T HN 0.285 nan 8.240 nan 0.000 0.438 215 L N 4.035 125.216 121.223 -0.070 0.000 2.372 215 L HA 0.667 5.003 4.340 -0.005 0.000 0.274 215 L C 0.087 176.930 176.870 -0.046 0.000 0.988 215 L CA -0.681 54.113 54.840 -0.076 0.000 0.833 215 L CB 1.885 43.900 42.059 -0.073 0.000 1.236 215 L HN 0.820 nan 8.230 nan 0.000 0.410 216 T N -1.990 112.534 114.554 -0.051 0.000 2.896 216 T HA 0.568 4.915 4.350 -0.005 0.000 0.297 216 T C -1.267 173.438 174.700 0.009 0.000 1.108 216 T CA -0.738 61.375 62.100 0.022 0.000 1.004 216 T CB 1.671 70.558 68.868 0.032 0.000 1.159 216 T HN 0.356 nan 8.240 nan 0.000 0.499 217 W N 0.831 122.218 121.300 0.144 0.000 2.606 217 W HA 0.603 5.259 4.660 -0.007 0.000 0.332 217 W C 0.128 176.756 176.519 0.182 0.000 1.052 217 W CA -0.571 56.897 57.345 0.205 0.000 1.223 217 W CB 1.942 31.522 29.460 0.200 0.000 1.383 217 W HN 0.663 nan 8.180 nan 0.000 0.524 218 Q N 2.296 122.411 119.800 0.525 0.000 2.387 218 Q HA 0.553 4.890 4.340 -0.005 0.000 0.273 218 Q C -0.799 175.309 176.000 0.180 0.000 1.089 218 Q CA -1.341 54.628 55.803 0.278 0.000 0.824 218 Q CB 2.994 31.833 28.738 0.168 0.000 1.367 218 Q HN 0.384 nan 8.270 nan 0.000 0.443 219 R N 1.678 122.136 120.500 -0.069 0.000 2.451 219 R HA 0.160 4.497 4.340 -0.005 0.000 0.307 219 R C -1.163 175.016 176.300 -0.203 0.000 0.965 219 R CA -0.210 55.635 56.100 -0.424 0.000 0.865 219 R CB 0.675 30.595 30.300 -0.634 0.000 1.174 219 R HN 0.644 nan 8.270 nan 0.000 0.455 220 D N 3.746 124.053 120.400 -0.155 0.000 2.708 220 D HA -0.183 4.453 4.640 -0.005 0.000 0.236 220 D C 0.728 177.013 176.300 -0.026 0.000 1.146 220 D CA 1.927 55.888 54.000 -0.064 0.000 0.662 220 D CB -1.110 39.650 40.800 -0.067 0.000 1.059 220 D HN 1.094 nan 8.370 nan 0.000 0.428 221 G N -0.056 108.748 108.800 0.005 0.000 2.155 221 G HA2 -0.365 3.592 3.960 -0.005 0.000 0.257 221 G HA3 -0.365 3.592 3.960 -0.005 0.000 0.257 221 G C 0.058 174.945 174.900 -0.022 0.000 0.983 221 G CA 0.666 45.772 45.100 0.010 0.000 0.676 221 G HN 0.668 nan 8.290 nan 0.000 0.528 222 E N 0.966 121.154 120.200 -0.022 0.000 2.158 222 E HA 0.331 4.677 4.350 -0.005 0.000 0.271 222 E C -0.597 176.003 176.600 0.001 0.000 0.911 222 E CA -0.870 55.517 56.400 -0.021 0.000 0.767 222 E CB 0.623 30.310 29.700 -0.022 0.000 1.120 222 E HN 0.231 nan 8.360 nan 0.000 0.405 223 D N 3.856 124.253 120.400 -0.004 0.000 2.533 223 D HA -0.047 4.590 4.640 -0.005 0.000 0.236 223 D C -0.055 176.280 176.300 0.059 0.000 1.137 223 D CA 0.590 54.605 54.000 0.024 0.000 0.867 223 D CB 0.897 41.697 40.800 0.001 0.000 1.170 223 D HN 0.446 nan 8.370 nan 0.000 0.474 224 Q N 1.895 121.764 119.800 0.116 0.000 2.465 224 Q HA 0.087 4.423 4.340 -0.005 0.000 0.361 224 Q C 1.080 177.149 176.000 0.114 0.000 0.957 224 Q CA -0.156 55.724 55.803 0.128 0.000 1.065 224 Q CB 0.490 29.351 28.738 0.205 0.000 1.274 224 Q HN 0.413 nan 8.270 nan 0.000 0.421 225 T N 0.452 115.053 114.554 0.077 0.000 2.607 225 T HA -0.209 4.138 4.350 -0.005 0.000 0.267 225 T C 1.602 176.333 174.700 0.052 0.000 1.049 225 T CA 1.425 63.562 62.100 0.061 0.000 1.162 225 T CB 0.136 69.025 68.868 0.035 0.000 0.863 225 T HN 0.431 nan 8.240 nan 0.000 0.424 226 Q N 0.169 119.993 119.800 0.040 0.000 2.437 226 Q HA -0.073 4.263 4.340 -0.005 0.000 0.210 226 Q C 1.260 177.280 176.000 0.032 0.000 0.972 226 Q CA 0.789 56.610 55.803 0.030 0.000 0.903 226 Q CB 0.058 28.808 28.738 0.021 0.000 0.967 226 Q HN 0.425 nan 8.270 nan 0.000 0.486 227 D N -0.692 119.736 120.400 0.047 0.000 2.392 227 D HA 0.021 4.658 4.640 -0.005 0.000 0.206 227 D C -0.129 176.196 176.300 0.042 0.000 1.046 227 D CA 0.401 54.425 54.000 0.040 0.000 0.865 227 D CB 0.517 41.346 40.800 0.049 0.000 0.969 227 D HN -0.046 nan 8.370 nan 0.000 0.509 228 T N 1.222 115.823 114.554 0.080 0.000 2.814 228 T HA 0.073 4.420 4.350 -0.005 0.000 0.297 228 T C 0.179 174.933 174.700 0.090 0.000 0.956 228 T CA -0.103 62.068 62.100 0.118 0.000 1.123 228 T CB 1.281 70.272 68.868 0.206 0.000 0.902 228 T HN -0.040 nan 8.240 nan 0.000 0.528 229 E N 2.902 123.167 120.200 0.108 0.000 2.130 229 E HA 0.314 4.660 4.350 -0.005 0.000 0.284 229 E C -1.217 175.422 176.600 0.066 0.000 1.018 229 E CA -0.674 55.784 56.400 0.096 0.000 0.817 229 E CB 0.496 30.291 29.700 0.159 0.000 1.078 229 E HN 0.264 nan 8.360 nan 0.000 0.396 230 L N 6.430 127.607 121.223 -0.076 0.000 2.349 230 L HA 0.288 4.625 4.340 -0.005 0.000 0.278 230 L C -0.646 176.004 176.870 -0.367 0.000 0.996 230 L CA -0.835 53.895 54.840 -0.184 0.000 0.825 230 L CB 1.552 43.563 42.059 -0.080 0.000 1.243 230 L HN 0.364 nan 8.230 nan 0.000 0.412 231 V N 1.388 120.890 119.914 -0.687 0.000 2.904 231 V HA 0.527 4.644 4.120 -0.005 0.000 0.305 231 V C 0.287 176.164 176.094 -0.361 0.000 1.067 231 V CA -0.866 61.043 62.300 -0.651 0.000 1.044 231 V CB 1.278 32.451 31.823 -1.083 0.000 1.050 231 V HN 0.878 nan 8.190 nan 0.000 0.475 232 E N 1.343 121.402 120.200 -0.235 0.000 2.384 232 E HA 0.145 4.492 4.350 -0.005 0.000 0.266 232 E C -0.137 176.416 176.600 -0.079 0.000 1.012 232 E CA -0.348 55.977 56.400 -0.125 0.000 0.901 232 E CB 0.626 30.277 29.700 -0.082 0.000 0.967 232 E HN 0.892 nan 8.360 nan 0.000 0.435 233 T N 5.280 119.826 114.554 -0.013 0.000 2.908 233 T HA 0.034 4.381 4.350 -0.005 0.000 0.301 233 T C 0.050 174.826 174.700 0.126 0.000 1.019 233 T CA 0.295 62.452 62.100 0.094 0.000 1.152 233 T CB 0.045 68.977 68.868 0.107 0.000 0.966 233 T HN 0.441 nan 8.240 nan 0.000 0.540 234 R N 3.005 123.620 120.500 0.190 0.000 2.686 234 R HA 0.569 4.905 4.340 -0.005 0.000 0.286 234 R C -3.282 173.138 176.300 0.201 0.000 0.969 234 R CA -2.522 53.683 56.100 0.174 0.000 0.898 234 R CB 1.409 31.766 30.300 0.095 0.000 1.183 234 R HN 0.266 nan 8.270 nan 0.000 0.456 235 P HA 0.086 nan 4.420 nan 0.000 0.275 235 P C -0.172 177.025 177.300 -0.172 0.000 1.227 235 P CA -0.177 62.776 63.100 -0.245 0.000 0.781 235 P CB 1.577 33.157 31.700 -0.199 0.000 0.906 236 A N 2.567 125.232 122.820 -0.257 0.000 2.081 236 A HA 0.383 4.700 4.320 -0.005 0.000 0.214 236 A C 1.602 179.114 177.584 -0.120 0.000 1.158 236 A CA 1.178 53.134 52.037 -0.135 0.000 0.724 236 A CB -1.042 17.880 19.000 -0.130 0.000 0.826 236 A HN 0.677 nan 8.150 nan 0.000 0.463 237 G N 0.164 108.861 108.800 -0.171 0.000 2.179 237 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.220 237 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.220 237 G C 0.152 174.990 174.900 -0.104 0.000 0.990 237 G CA 0.656 45.686 45.100 -0.116 0.000 0.646 237 G HN 0.776 nan 8.290 nan 0.000 0.517 238 D N -0.286 120.041 120.400 -0.122 0.000 2.501 238 D HA 0.349 4.985 4.640 -0.005 0.000 0.226 238 D C 1.262 177.502 176.300 -0.101 0.000 1.198 238 D CA 0.322 54.268 54.000 -0.091 0.000 0.830 238 D CB -0.117 40.641 40.800 -0.069 0.000 1.014 238 D HN 1.133 nan 8.370 nan 0.000 0.496 239 R N -1.505 118.910 120.500 -0.143 0.000 3.198 239 R HA -0.217 4.119 4.340 -0.005 0.000 0.451 239 R C -0.400 175.809 176.300 -0.151 0.000 0.521 239 R CA 1.656 57.689 56.100 -0.112 0.000 1.453 239 R CB -2.884 27.366 30.300 -0.084 0.000 2.060 239 R HN 0.316 nan 8.270 nan 0.000 0.347 240 T N -1.666 112.747 114.554 -0.235 0.000 2.897 240 T HA 0.737 5.084 4.350 -0.005 0.000 0.278 240 T C -0.011 174.310 174.700 -0.632 0.000 0.981 240 T CA -0.457 61.521 62.100 -0.203 0.000 0.973 240 T CB 1.058 69.875 68.868 -0.085 0.000 1.092 240 T HN 0.195 nan 8.240 nan 0.000 0.543 241 F N -0.436 119.235 119.950 -0.464 0.000 2.611 241 F HA 0.596 5.119 4.527 -0.007 0.000 0.324 241 F C 0.341 175.640 175.800 -0.836 0.000 1.061 241 F CA -1.014 56.620 58.000 -0.609 0.000 0.954 241 F CB 2.402 41.050 39.000 -0.586 0.000 1.301 241 F HN 0.565 nan 8.300 nan 0.000 0.482 242 Q N 1.054 120.784 119.800 -0.116 0.000 2.423 242 Q HA 0.629 4.966 4.340 -0.005 0.000 0.278 242 Q C -1.394 174.834 176.000 0.380 0.000 1.097 242 Q CA -1.254 54.662 55.803 0.189 0.000 0.809 242 Q CB 3.683 32.574 28.738 0.255 0.000 1.391 242 Q HN 0.503 nan 8.270 nan 0.000 0.428 243 K N 1.557 122.252 120.400 0.491 0.000 2.551 243 K HA 0.509 4.826 4.320 -0.005 0.000 0.269 243 K C -1.912 174.798 176.600 0.184 0.000 0.949 243 K CA -0.627 55.801 56.287 0.236 0.000 0.849 243 K CB 1.928 34.569 32.500 0.234 0.000 1.411 243 K HN 0.731 nan 8.250 nan 0.000 0.432 244 W N 0.853 122.085 121.300 -0.113 0.000 3.029 244 W HA 0.825 5.481 4.660 -0.007 0.000 0.339 244 W C -1.852 174.570 176.519 -0.163 0.000 1.198 244 W CA -1.131 56.034 57.345 -0.300 0.000 1.148 244 W CB 1.313 30.251 29.460 -0.869 0.000 1.451 244 W HN 0.665 nan 8.180 nan 0.000 0.564 245 A N 1.316 124.343 122.820 0.344 0.000 2.374 245 A HA 0.856 5.172 4.320 -0.005 0.000 0.305 245 A C -1.337 176.631 177.584 0.640 0.000 1.053 245 A CA -0.550 51.728 52.037 0.402 0.000 0.726 245 A CB 1.294 20.453 19.000 0.265 0.000 1.229 245 A HN 1.232 nan 8.150 nan 0.000 0.431 246 A N 1.200 124.330 122.820 0.517 0.000 2.401 246 A HA 0.877 5.194 4.320 -0.005 0.000 0.310 246 A C -0.405 177.136 177.584 -0.070 0.000 1.075 246 A CA -0.202 51.962 52.037 0.212 0.000 0.746 246 A CB 1.460 20.535 19.000 0.125 0.000 1.277 246 A HN 2.207 nan 8.150 nan 0.000 0.425 247 V N -0.759 118.884 119.914 -0.452 0.000 2.925 247 V HA 0.796 4.913 4.120 -0.005 0.000 0.311 247 V C -0.639 175.170 176.094 -0.474 0.000 1.104 247 V CA -0.847 61.163 62.300 -0.484 0.000 0.954 247 V CB 1.337 32.733 31.823 -0.712 0.000 1.022 247 V HN 0.675 nan 8.190 nan 0.000 0.427 248 V N 4.289 124.006 119.914 -0.329 0.000 2.383 248 V HA 0.636 4.753 4.120 -0.005 0.000 0.275 248 V C 0.268 176.157 176.094 -0.342 0.000 1.036 248 V CA 0.025 62.144 62.300 -0.301 0.000 0.889 248 V CB 1.253 32.971 31.823 -0.175 0.000 0.985 248 V HN 1.132 nan 8.190 nan 0.000 0.459 249 V N 4.274 123.935 119.914 -0.421 0.000 2.864 249 V HA 0.780 4.896 4.120 -0.005 0.000 0.314 249 V C -2.828 173.150 176.094 -0.194 0.000 1.073 249 V CA -2.904 59.151 62.300 -0.408 0.000 0.956 249 V CB 2.219 33.540 31.823 -0.836 0.000 1.023 249 V HN 0.650 nan 8.190 nan 0.000 0.435 250 P HA 0.253 nan 4.420 nan 0.000 0.271 250 P C -0.028 177.263 177.300 -0.015 0.000 1.216 250 P CA 0.227 63.322 63.100 -0.008 0.000 0.771 250 P CB 0.552 32.280 31.700 0.046 0.000 0.864 251 S N 2.495 118.183 115.700 -0.020 0.000 2.810 251 S HA 0.167 4.634 4.470 -0.005 0.000 0.329 251 S C 1.689 176.303 174.600 0.023 0.000 1.231 251 S CA 1.405 59.600 58.200 -0.009 0.000 1.042 251 S CB -0.921 62.261 63.200 -0.030 0.000 0.756 251 S HN 0.944 nan 8.310 nan 0.000 0.504 252 G N 3.080 111.914 108.800 0.056 0.000 2.205 252 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.261 252 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.261 252 G C 0.342 175.302 174.900 0.099 0.000 0.980 252 G CA 0.400 45.545 45.100 0.075 0.000 0.632 252 G HN 0.702 nan 8.290 nan 0.000 0.533 253 E N 0.054 120.321 120.200 0.111 0.000 2.476 253 E HA 0.230 4.577 4.350 -0.005 0.000 0.196 253 E C 1.689 178.446 176.600 0.262 0.000 1.029 253 E CA 0.136 56.639 56.400 0.171 0.000 0.896 253 E CB 0.121 29.936 29.700 0.192 0.000 1.012 253 E HN 0.571 nan 8.360 nan 0.000 0.475 254 E N 0.929 121.252 120.200 0.205 0.000 2.130 254 E HA -0.209 4.138 4.350 -0.005 0.000 0.196 254 E C 1.595 178.414 176.600 0.364 0.000 0.998 254 E CA 0.995 57.538 56.400 0.238 0.000 0.806 254 E CB 0.065 29.935 29.700 0.284 0.000 0.738 254 E HN 0.108 nan 8.360 nan 0.000 0.459 255 Q N -0.078 119.899 119.800 0.294 0.000 2.482 255 Q HA 0.029 4.366 4.340 -0.005 0.000 0.209 255 Q C 1.382 177.511 176.000 0.215 0.000 0.961 255 Q CA 0.486 56.437 55.803 0.248 0.000 0.945 255 Q CB 0.184 29.024 28.738 0.170 0.000 1.012 255 Q HN 0.289 nan 8.270 nan 0.000 0.515 256 R N -0.599 120.038 120.500 0.228 0.000 2.275 256 R HA 0.045 4.381 4.340 -0.005 0.000 0.199 256 R C -0.150 176.140 176.300 -0.015 0.000 0.989 256 R CA 0.267 56.403 56.100 0.060 0.000 1.016 256 R CB 0.378 30.642 30.300 -0.060 0.000 0.918 256 R HN 0.165 nan 8.270 nan 0.000 0.473 257 Y N 0.231 120.647 120.300 0.193 0.000 2.360 257 Y HA 0.220 4.767 4.550 -0.005 0.000 0.337 257 Y C 0.553 176.728 175.900 0.459 0.000 1.039 257 Y CA -0.756 57.533 58.100 0.316 0.000 1.109 257 Y CB 1.933 40.506 38.460 0.188 0.000 1.201 257 Y HN -0.142 nan 8.280 nan 0.000 0.458 258 T N -0.764 114.156 114.554 0.610 0.000 2.893 258 T HA 0.469 4.816 4.350 -0.005 0.000 0.293 258 T C -1.004 173.706 174.700 0.016 0.000 1.027 258 T CA -0.831 61.438 62.100 0.282 0.000 0.988 258 T CB 1.063 69.989 68.868 0.097 0.000 1.043 258 T HN 0.798 nan 8.240 nan 0.000 0.461 259 c N 4.138 122.404 118.600 -0.556 0.000 2.350 259 c HA 0.620 5.186 4.570 -0.005 0.000 0.348 259 c C -0.357 173.378 174.090 -0.592 0.000 1.260 259 c CA -0.308 55.501 56.329 -0.867 0.000 1.966 259 c CB -0.649 41.106 42.510 -1.259 0.000 2.380 259 c HN 1.001 nan 8.230 nan 0.000 0.535 260 H N 4.144 123.043 119.070 -0.285 0.000 2.547 260 H HA 0.526 5.078 4.556 -0.006 0.000 0.342 260 H C -0.911 174.332 175.328 -0.141 0.000 1.048 260 H CA -0.339 55.618 56.048 -0.151 0.000 1.204 260 H CB 1.815 31.523 29.762 -0.089 0.000 1.493 260 H HN 0.515 nan 8.280 nan 0.000 0.511 261 V N 3.944 123.840 119.914 -0.031 0.000 2.487 261 V HA 0.253 4.370 4.120 -0.005 0.000 0.298 261 V C -0.346 175.734 176.094 -0.022 0.000 1.028 261 V CA -0.799 61.469 62.300 -0.054 0.000 0.860 261 V CB 1.950 33.727 31.823 -0.077 0.000 0.991 261 V HN 0.730 nan 8.190 nan 0.000 0.427 262 Q N 3.044 122.825 119.800 -0.030 0.000 2.330 262 Q HA 0.707 5.044 4.340 -0.005 0.000 0.269 262 Q C -1.206 174.793 176.000 -0.001 0.000 1.022 262 Q CA -0.626 55.168 55.803 -0.015 0.000 0.796 262 Q CB 2.716 31.437 28.738 -0.028 0.000 1.271 262 Q HN 0.899 nan 8.270 nan 0.000 0.450 263 H N -0.243 118.770 119.070 -0.095 0.000 3.046 263 H HA 0.073 4.625 4.556 -0.006 0.000 0.363 263 H C 0.019 175.318 175.328 -0.048 0.000 1.203 263 H CA -0.462 55.523 56.048 -0.103 0.000 1.169 263 H CB 1.545 31.222 29.762 -0.142 0.000 1.851 263 H HN 0.742 nan 8.280 nan 0.000 0.546 264 E N 2.005 121.917 120.200 -0.481 0.000 2.338 264 E HA -0.031 4.315 4.350 -0.005 0.000 0.197 264 E C 1.178 177.773 176.600 -0.007 0.000 1.007 264 E CA 1.147 57.416 56.400 -0.218 0.000 0.849 264 E CB -0.085 29.456 29.700 -0.264 0.000 0.774 264 E HN 0.692 nan 8.360 nan 0.000 0.506 265 G N 0.971 109.919 108.800 0.247 0.000 2.813 265 G HA2 0.083 4.040 3.960 -0.005 0.000 0.209 265 G HA3 0.083 4.040 3.960 -0.005 0.000 0.209 265 G C 0.427 175.443 174.900 0.193 0.000 1.150 265 G CA -0.147 45.138 45.100 0.308 0.000 0.785 265 G HN 0.116 nan 8.290 nan 0.000 0.535 266 L N 1.192 122.510 121.223 0.158 0.000 2.296 266 L HA 0.313 4.650 4.340 -0.005 0.000 0.286 266 L C -1.003 175.898 176.870 0.052 0.000 1.023 266 L CA -1.965 52.929 54.840 0.089 0.000 0.812 266 L CB 2.060 44.164 42.059 0.075 0.000 1.223 266 L HN -0.107 nan 8.230 nan 0.000 0.421 267 P HA -0.140 nan 4.420 nan 0.000 0.215 267 P C -0.201 177.110 177.300 0.019 0.000 1.153 267 P CA 1.426 64.542 63.100 0.027 0.000 0.853 267 P CB 0.076 31.791 31.700 0.025 0.000 0.788 268 K N -0.799 119.613 120.400 0.020 0.000 2.385 268 K HA 0.510 4.827 4.320 -0.005 0.000 0.248 268 K C -3.247 173.364 176.600 0.018 0.000 0.955 268 K CA -2.788 53.508 56.287 0.016 0.000 0.816 268 K CB 0.684 33.193 32.500 0.015 0.000 1.250 268 K HN -0.215 nan 8.250 nan 0.000 0.434 269 P HA 0.100 nan 4.420 nan 0.000 0.267 269 P C -0.456 176.854 177.300 0.015 0.000 1.200 269 P CA -0.100 63.013 63.100 0.021 0.000 0.772 269 P CB 0.398 32.119 31.700 0.035 0.000 0.855 270 L N 1.924 123.145 121.223 -0.004 0.000 2.357 270 L HA 0.409 4.746 4.340 -0.005 0.000 0.273 270 L C 0.480 177.291 176.870 -0.098 0.000 1.080 270 L CA -0.162 54.657 54.840 -0.036 0.000 0.803 270 L CB 1.114 43.150 42.059 -0.039 0.000 1.174 270 L HN 0.299 nan 8.230 nan 0.000 0.443 271 T N 3.488 117.960 114.554 -0.137 0.000 2.809 271 T HA 0.659 5.005 4.350 -0.005 0.000 0.284 271 T C -0.504 174.075 174.700 -0.202 0.000 0.992 271 T CA -0.427 61.498 62.100 -0.292 0.000 0.957 271 T CB 1.314 70.046 68.868 -0.227 0.000 0.942 271 T HN 0.142 nan 8.240 nan 0.000 0.439 272 L N 2.715 123.790 121.223 -0.247 0.000 2.323 272 L HA 0.737 5.073 4.340 -0.005 0.000 0.265 272 L C 0.302 177.141 176.870 -0.051 0.000 1.012 272 L CA -0.811 53.959 54.840 -0.118 0.000 0.820 272 L CB 1.859 43.859 42.059 -0.098 0.000 1.334 272 L HN 0.409 nan 8.230 nan 0.000 0.427 273 R N -0.270 120.272 120.500 0.070 0.000 2.867 273 R HA 0.321 4.658 4.340 -0.005 0.000 0.268 273 R C -1.437 175.045 176.300 0.303 0.000 1.014 273 R CA -0.806 55.425 56.100 0.217 0.000 0.946 273 R CB 1.976 32.377 30.300 0.168 0.000 1.208 273 R HN 0.723 nan 8.270 nan 0.000 0.477 274 W N 3.111 124.553 121.300 0.236 0.000 2.264 274 W HA 0.016 4.674 4.660 -0.004 0.000 0.331 274 W C -1.039 175.549 176.519 0.115 0.000 1.364 274 W CA 0.392 57.852 57.345 0.192 0.000 1.253 274 W CB 0.767 30.361 29.460 0.223 0.000 1.215 274 W HN 0.375 nan 8.180 nan 0.000 0.561 275 E N 7.836 127.610 120.200 -0.710 0.000 2.256 275 E HA 0.229 4.576 4.350 -0.005 0.000 0.243 275 E C -1.687 174.168 176.600 -1.243 0.000 0.925 275 E CA -1.507 54.449 56.400 -0.739 0.000 0.748 275 E CB 1.006 30.498 29.700 -0.347 0.000 1.206 275 E HN 0.370 nan 8.360 nan 0.000 0.428 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.557 63.100 -0.905 0.000 0.800 276 P CB 0.000 31.482 31.700 -0.363 0.000 0.726