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 3mgb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNGIRWIASY PKAGNTWVRC MLAAYITGKA PQVWNDIDAE SLTLEAMLRF DATA SEQUENCE GDLPPAEPME PVLVKTHLKA DVPVLGLYGE ATAKVLYLVR NPRDMLLSSM DATA SEQUENCE RMASISRDDV EKSRDFARKF IANEGLGWNX XXXXXGVGLG SWPENVRSWT DATA SEQUENCE ESSSDRFPNA DVLTMRYEDL KGDPVARFSE IVEFLDLGGP VDIEDIRRAV DATA SEQUENCE AASTLERMRE LEKRSEQQGG GSPIXXXXXX XXXXXXXXXR PQFVGEGRYD DATA SEQUENCE QSLSFLGEDI ESDYQELLHG DSGFALYAKQ YGYAG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.266 176.300 -0.056 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.068 0.000 1.302 2 N N 1.860 120.535 118.700 -0.042 0.000 2.399 2 N HA 0.864 5.582 4.740 -0.037 0.000 0.250 2 N C 0.114 175.594 175.510 -0.051 0.000 1.272 2 N CA 1.206 54.230 53.050 -0.043 0.000 0.928 2 N CB 1.281 39.752 38.487 -0.026 0.000 1.158 2 N HN 0.953 nan 8.380 nan 0.000 0.463 3 G N -0.647 108.115 108.800 -0.063 0.000 2.406 3 G HA2 -0.066 3.872 3.960 -0.037 0.000 0.680 3 G HA3 -0.066 3.872 3.960 -0.037 0.000 0.680 3 G C -0.854 173.956 174.900 -0.149 0.000 1.338 3 G CA -0.961 44.096 45.100 -0.072 0.000 0.941 3 G HN 0.441 nan 8.290 nan 0.000 0.633 4 I N 0.257 120.702 120.570 -0.209 0.000 2.588 4 I HA 0.278 4.426 4.170 -0.037 0.000 0.283 4 I C 0.740 176.589 176.117 -0.447 0.000 1.119 4 I CA 0.073 61.107 61.300 -0.443 0.000 1.419 4 I CB 0.863 38.429 38.000 -0.723 0.000 1.394 4 I HN 0.346 nan 8.210 nan 0.000 0.562 5 R N 5.308 125.538 120.500 -0.450 0.000 2.275 5 R HA 0.277 4.595 4.340 -0.037 0.000 0.326 5 R C -1.513 174.579 176.300 -0.347 0.000 0.973 5 R CA -0.321 55.601 56.100 -0.296 0.000 0.854 5 R CB 0.639 30.835 30.300 -0.174 0.000 1.156 5 R HN 0.391 nan 8.270 nan 0.000 0.487 6 W N 4.880 126.118 121.300 -0.102 0.000 2.287 6 W HA 0.253 4.891 4.660 -0.036 0.000 0.313 6 W C 0.036 176.468 176.519 -0.145 0.000 1.267 6 W CA -0.635 56.624 57.345 -0.144 0.000 1.201 6 W CB 0.716 30.073 29.460 -0.172 0.000 1.196 6 W HN 0.248 nan 8.180 nan 0.000 0.536 7 I N 4.560 125.171 120.570 0.069 0.000 2.316 7 I HA 0.321 4.469 4.170 -0.037 0.000 0.286 7 I C 0.369 176.419 176.117 -0.112 0.000 1.107 7 I CA -1.002 60.291 61.300 -0.013 0.000 1.219 7 I CB -1.035 36.959 38.000 -0.009 0.000 1.455 7 I HN 0.407 nan 8.210 nan 0.000 0.498 8 A N 5.042 127.701 122.820 -0.269 0.000 2.324 8 A HA 0.902 5.201 4.320 -0.037 0.000 0.330 8 A C 0.113 177.466 177.584 -0.385 0.000 1.165 8 A CA -0.269 51.458 52.037 -0.518 0.000 0.813 8 A CB 1.153 19.218 19.000 -1.559 0.000 1.197 8 A HN 0.714 nan 8.150 nan 0.000 0.484 9 S N 0.594 116.174 115.700 -0.199 0.000 2.578 9 S HA 0.493 4.941 4.470 -0.037 0.000 0.272 9 S C -1.174 173.580 174.600 0.257 0.000 1.145 9 S CA -0.677 57.415 58.200 -0.181 0.000 0.835 9 S CB 0.188 63.300 63.200 -0.148 0.000 1.104 9 S HN 0.836 nan 8.310 nan 0.000 0.458 10 Y N 2.229 122.586 120.300 0.096 0.000 2.457 10 Y HA 0.417 4.945 4.550 -0.037 0.000 0.341 10 Y C -2.323 173.549 175.900 -0.046 0.000 1.240 10 Y CA -0.888 57.302 58.100 0.149 0.000 1.437 10 Y CB 0.388 39.032 38.460 0.307 0.000 1.328 10 Y HN 0.495 nan 8.280 nan 0.000 0.588 11 P HA -0.043 nan 4.420 nan 0.000 0.266 11 P C -0.760 176.411 177.300 -0.215 0.000 1.193 11 P CA 0.616 63.356 63.100 -0.600 0.000 0.770 11 P CB 0.370 31.709 31.700 -0.602 0.000 0.836 12 K N 0.004 120.301 120.400 -0.173 0.000 3.291 12 K HA -0.184 4.114 4.320 -0.037 0.000 0.290 12 K C 0.530 177.011 176.600 -0.197 0.000 1.235 12 K CA 1.261 57.447 56.287 -0.168 0.000 0.848 12 K CB -2.705 29.689 32.500 -0.176 0.000 1.295 12 K HN 0.609 nan 8.250 nan 0.000 0.497 13 A N -0.035 122.716 122.820 -0.115 0.000 2.460 13 A HA 0.554 4.852 4.320 -0.037 0.000 0.258 13 A C 1.369 178.887 177.584 -0.110 0.000 1.300 13 A CA 0.974 52.923 52.037 -0.146 0.000 0.913 13 A CB 0.131 19.114 19.000 -0.027 0.000 1.031 13 A HN 1.099 nan 8.150 nan 0.000 0.512 14 G N 0.202 108.967 108.800 -0.057 0.000 2.130 14 G HA2 -0.278 3.660 3.960 -0.037 0.000 0.216 14 G HA3 -0.278 3.660 3.960 -0.037 0.000 0.216 14 G C 0.889 176.000 174.900 0.353 0.000 0.999 14 G CA 0.420 45.685 45.100 0.275 0.000 0.686 14 G HN 0.455 nan 8.290 nan 0.000 0.515 15 N N 0.268 119.114 118.700 0.244 0.000 2.084 15 N HA -0.113 4.605 4.740 -0.037 0.000 0.190 15 N C 2.122 177.774 175.510 0.238 0.000 1.030 15 N CA 2.176 55.348 53.050 0.203 0.000 0.849 15 N CB -0.241 38.363 38.487 0.194 0.000 1.012 15 N HN 0.430 nan 8.380 nan 0.000 0.423 16 T N -0.048 114.707 114.554 0.334 0.000 2.788 16 T HA -0.140 4.188 4.350 -0.037 0.000 0.268 16 T C 1.364 176.302 174.700 0.397 0.000 1.044 16 T CA 0.970 63.272 62.100 0.336 0.000 1.139 16 T CB -0.390 68.715 68.868 0.396 0.000 0.867 16 T HN 0.402 nan 8.240 nan 0.000 0.454 17 W N 2.220 123.656 121.300 0.228 0.000 2.315 17 W HA -0.184 4.449 4.660 -0.046 0.000 0.323 17 W C 2.080 178.641 176.519 0.069 0.000 1.233 17 W CA 0.449 57.886 57.345 0.153 0.000 1.267 17 W CB -1.090 28.479 29.460 0.180 0.000 1.160 17 W HN 0.031 nan 8.180 nan 0.000 0.474 18 V N 1.487 121.419 119.914 0.030 0.000 2.392 18 V HA -0.307 3.791 4.120 -0.037 0.000 0.249 18 V C 2.539 178.617 176.094 -0.025 0.000 1.059 18 V CA 2.374 64.583 62.300 -0.151 0.000 1.051 18 V CB -0.868 30.928 31.823 -0.045 0.000 0.658 18 V HN 0.169 nan 8.190 nan 0.000 0.455 19 R N -1.038 119.502 120.500 0.068 0.000 2.115 19 R HA -0.157 4.161 4.340 -0.037 0.000 0.230 19 R C 2.408 178.753 176.300 0.075 0.000 1.111 19 R CA 1.569 57.716 56.100 0.078 0.000 0.976 19 R CB -0.832 29.521 30.300 0.088 0.000 0.870 19 R HN 0.589 nan 8.270 nan 0.000 0.445 20 C N 0.902 120.258 119.300 0.094 0.000 2.462 20 C HA -0.061 4.377 4.460 -0.037 0.000 0.278 20 C C 2.592 177.574 174.990 -0.012 0.000 1.253 20 C CA 0.811 59.876 59.018 0.079 0.000 1.713 20 C CB -0.708 27.123 27.740 0.151 0.000 2.049 20 C HN 0.461 nan 8.230 nan 0.000 0.477 21 M N 0.258 119.760 119.600 -0.164 0.000 2.106 21 M HA -0.182 4.276 4.480 -0.037 0.000 0.259 21 M C 2.094 178.309 176.300 -0.141 0.000 1.068 21 M CA 1.888 56.920 55.300 -0.446 0.000 1.100 21 M CB -0.545 31.315 32.600 -1.234 0.000 1.351 21 M HN 0.433 nan 8.290 nan 0.000 0.404 22 L N -0.415 120.855 121.223 0.078 0.000 2.046 22 L HA -0.179 4.139 4.340 -0.037 0.000 0.208 22 L C 2.850 179.853 176.870 0.220 0.000 1.077 22 L CA 1.191 56.211 54.840 0.300 0.000 0.747 22 L CB -0.848 41.338 42.059 0.212 0.000 0.896 22 L HN 0.305 nan 8.230 nan 0.000 0.432 23 A N 0.034 122.926 122.820 0.119 0.000 1.877 23 A HA -0.191 4.108 4.320 -0.037 0.000 0.216 23 A C 2.543 180.177 177.584 0.084 0.000 1.186 23 A CA 1.778 53.867 52.037 0.086 0.000 0.620 23 A CB -0.807 18.227 19.000 0.057 0.000 0.822 23 A HN 0.398 nan 8.150 nan 0.000 0.443 24 A N -1.498 121.368 122.820 0.077 0.000 1.908 24 A HA -0.165 4.133 4.320 -0.037 0.000 0.218 24 A C 2.179 179.834 177.584 0.118 0.000 1.181 24 A CA 1.847 53.925 52.037 0.068 0.000 0.627 24 A CB -0.862 18.161 19.000 0.040 0.000 0.818 24 A HN 0.765 nan 8.150 nan 0.000 0.445 25 Y N 0.259 120.618 120.300 0.097 0.000 2.133 25 Y HA -0.145 4.381 4.550 -0.039 0.000 0.287 25 Y C 2.052 177.998 175.900 0.076 0.000 1.134 25 Y CA 1.809 59.992 58.100 0.139 0.000 1.133 25 Y CB -0.264 38.369 38.460 0.289 0.000 0.987 25 Y HN 0.254 nan 8.280 nan 0.000 0.502 26 I N -0.253 120.383 120.570 0.110 0.000 2.226 26 I HA -0.304 3.844 4.170 -0.037 0.000 0.245 26 I C 2.372 178.442 176.117 -0.079 0.000 1.100 26 I CA 2.041 63.337 61.300 -0.006 0.000 1.374 26 I CB -0.571 37.475 38.000 0.078 0.000 1.057 26 I HN 0.419 nan 8.210 nan 0.000 0.413 27 T N -2.484 112.047 114.554 -0.039 0.000 3.054 27 T HA 0.183 4.511 4.350 -0.037 0.000 0.259 27 T C 1.654 176.315 174.700 -0.065 0.000 1.092 27 T CA 0.532 62.605 62.100 -0.044 0.000 1.121 27 T CB 0.207 69.065 68.868 -0.017 0.000 0.912 27 T HN 0.494 nan 8.240 nan 0.000 0.489 28 G N 1.678 110.433 108.800 -0.076 0.000 2.179 28 G HA2 -0.240 3.698 3.960 -0.037 0.000 0.257 28 G HA3 -0.240 3.698 3.960 -0.037 0.000 0.257 28 G C -0.162 174.719 174.900 -0.032 0.000 1.010 28 G CA 0.327 45.386 45.100 -0.069 0.000 0.736 28 G HN 0.688 nan 8.290 nan 0.000 0.513 29 K N -0.068 120.320 120.400 -0.019 0.000 2.397 29 K HA 0.669 4.967 4.320 -0.037 0.000 0.253 29 K C 0.268 176.864 176.600 -0.007 0.000 0.932 29 K CA -0.292 55.987 56.287 -0.014 0.000 0.795 29 K CB 2.151 34.641 32.500 -0.018 0.000 1.159 29 K HN 0.527 nan 8.250 nan 0.000 0.424 30 A N 4.481 127.295 122.820 -0.010 0.000 2.522 30 A HA 0.204 4.502 4.320 -0.037 0.000 0.256 30 A C -2.212 175.358 177.584 -0.024 0.000 1.086 30 A CA -0.834 51.195 52.037 -0.012 0.000 0.763 30 A CB -0.640 18.351 19.000 -0.016 0.000 1.024 30 A HN 0.339 nan 8.150 nan 0.000 0.502 31 P HA 0.067 nan 4.420 nan 0.000 0.264 31 P C 0.326 177.579 177.300 -0.079 0.000 1.193 31 P CA 0.150 63.225 63.100 -0.042 0.000 0.763 31 P CB 0.686 32.366 31.700 -0.033 0.000 0.810 32 Q N 1.512 121.261 119.800 -0.086 0.000 2.423 32 Q HA 0.147 4.465 4.340 -0.037 0.000 0.231 32 Q C 0.692 176.592 176.000 -0.166 0.000 0.894 32 Q CA 0.754 56.492 55.803 -0.108 0.000 0.938 32 Q CB 0.348 29.043 28.738 -0.072 0.000 1.079 32 Q HN 0.442 nan 8.270 nan 0.000 0.552 33 V N -4.546 115.276 119.914 -0.153 0.000 3.130 33 V HA 0.380 4.478 4.120 -0.037 0.000 0.310 33 V C 0.265 176.277 176.094 -0.137 0.000 1.158 33 V CA -1.170 61.010 62.300 -0.200 0.000 1.029 33 V CB 0.879 32.654 31.823 -0.080 0.000 1.057 33 V HN 0.210 nan 8.190 nan 0.000 0.436 34 W N 0.241 121.523 121.300 -0.029 0.000 2.325 34 W HA -0.174 4.488 4.660 0.003 0.000 0.299 34 W C 2.390 178.886 176.519 -0.037 0.000 1.215 34 W CA 2.145 59.462 57.345 -0.047 0.000 1.244 34 W CB -0.324 29.094 29.460 -0.069 0.000 1.140 34 W HN 0.929 nan 8.180 nan 0.000 0.523 35 N N 0.450 119.257 118.700 0.179 0.000 2.289 35 N HA -0.180 4.538 4.740 -0.037 0.000 0.184 35 N C 1.105 176.652 175.510 0.061 0.000 1.016 35 N CA 1.851 54.961 53.050 0.099 0.000 0.872 35 N CB -0.306 38.219 38.487 0.064 0.000 0.973 35 N HN -0.035 nan 8.380 nan 0.000 0.433 36 D N -0.046 120.380 120.400 0.043 0.000 2.178 36 D HA -0.071 4.548 4.640 -0.037 0.000 0.202 36 D C 1.823 178.147 176.300 0.041 0.000 0.974 36 D CA 0.767 54.780 54.000 0.023 0.000 0.841 36 D CB -0.065 40.732 40.800 -0.004 0.000 0.953 36 D HN 0.451 nan 8.370 nan 0.000 0.478 37 I N 0.997 121.611 120.570 0.073 0.000 2.233 37 I HA -0.187 3.961 4.170 -0.037 0.000 0.243 37 I C 1.629 177.790 176.117 0.075 0.000 1.093 37 I CA 0.962 62.318 61.300 0.093 0.000 1.380 37 I CB -0.077 38.022 38.000 0.164 0.000 1.067 37 I HN -0.171 nan 8.210 nan 0.000 0.413 38 D N 1.211 121.659 120.400 0.080 0.000 2.264 38 D HA -0.088 4.530 4.640 -0.037 0.000 0.208 38 D C 2.157 178.470 176.300 0.022 0.000 0.966 38 D CA 1.140 55.167 54.000 0.044 0.000 0.864 38 D CB -0.053 40.773 40.800 0.043 0.000 0.933 38 D HN 0.324 nan 8.370 nan 0.000 0.499 39 A N 0.733 123.567 122.820 0.024 0.000 2.067 39 A HA -0.137 4.161 4.320 -0.037 0.000 0.219 39 A C 1.855 179.440 177.584 0.001 0.000 1.158 39 A CA 1.141 53.183 52.037 0.008 0.000 0.661 39 A CB 0.011 19.016 19.000 0.008 0.000 0.801 39 A HN -0.015 nan 8.150 nan 0.000 0.452 40 E N -0.327 119.880 120.200 0.011 0.000 2.460 40 E HA 0.092 4.420 4.350 -0.037 0.000 0.200 40 E C -0.036 176.563 176.600 -0.002 0.000 1.011 40 E CA 0.810 57.215 56.400 0.009 0.000 0.912 40 E CB 0.371 30.089 29.700 0.029 0.000 0.953 40 E HN 0.609 nan 8.360 nan 0.000 0.494 41 S N -0.153 115.543 115.700 -0.007 0.000 2.543 41 S HA 0.532 4.980 4.470 -0.037 0.000 0.271 41 S C -0.346 174.233 174.600 -0.035 0.000 1.148 41 S CA -0.914 57.268 58.200 -0.029 0.000 0.914 41 S CB 1.298 64.488 63.200 -0.017 0.000 1.096 41 S HN -0.005 nan 8.310 nan 0.000 0.471 42 L N 1.978 123.163 121.223 -0.062 0.000 2.439 42 L HA 0.531 4.849 4.340 -0.037 0.000 0.261 42 L C 0.227 177.077 176.870 -0.034 0.000 1.153 42 L CA -0.418 54.392 54.840 -0.051 0.000 0.808 42 L CB 0.987 43.000 42.059 -0.077 0.000 1.126 42 L HN 0.740 nan 8.230 nan 0.000 0.460 43 T N 2.044 116.594 114.554 -0.006 0.000 2.791 43 T HA 0.191 4.519 4.350 -0.037 0.000 0.288 43 T C 0.687 175.418 174.700 0.053 0.000 0.999 43 T CA -0.497 61.608 62.100 0.008 0.000 0.952 43 T CB 1.700 70.564 68.868 -0.007 0.000 0.938 43 T HN 0.390 nan 8.240 nan 0.000 0.444 44 L N 4.063 125.344 121.223 0.096 0.000 1.989 44 L HA -0.069 4.249 4.340 -0.037 0.000 0.211 44 L C 2.099 179.045 176.870 0.128 0.000 1.071 44 L CA 2.118 57.050 54.840 0.153 0.000 0.749 44 L CB -0.491 41.723 42.059 0.259 0.000 0.890 44 L HN 0.615 nan 8.230 nan 0.000 0.431 45 E N -0.319 119.940 120.200 0.097 0.000 2.106 45 E HA -0.107 4.221 4.350 -0.037 0.000 0.192 45 E C 2.199 178.847 176.600 0.079 0.000 0.984 45 E CA 1.256 57.706 56.400 0.084 0.000 0.806 45 E CB -0.480 29.260 29.700 0.067 0.000 0.750 45 E HN 0.625 nan 8.360 nan 0.000 0.458 46 A N 0.635 123.506 122.820 0.086 0.000 1.902 46 A HA -0.200 4.098 4.320 -0.037 0.000 0.217 46 A C 2.164 179.891 177.584 0.239 0.000 1.181 46 A CA 1.561 53.674 52.037 0.128 0.000 0.623 46 A CB -0.469 18.601 19.000 0.117 0.000 0.818 46 A HN 0.166 nan 8.150 nan 0.000 0.443 47 M N -0.574 119.148 119.600 0.204 0.000 2.117 47 M HA -0.104 4.355 4.480 -0.037 0.000 0.262 47 M C 2.087 178.538 176.300 0.252 0.000 1.065 47 M CA 1.362 56.807 55.300 0.241 0.000 1.114 47 M CB -0.548 32.138 32.600 0.143 0.000 1.361 47 M HN 0.356 nan 8.290 nan 0.000 0.408 48 L N -0.570 120.755 121.223 0.169 0.000 2.127 48 L HA -0.212 4.106 4.340 -0.037 0.000 0.211 48 L C 2.613 179.528 176.870 0.075 0.000 1.089 48 L CA 1.152 56.068 54.840 0.127 0.000 0.757 48 L CB -0.709 41.413 42.059 0.106 0.000 0.899 48 L HN 0.322 nan 8.230 nan 0.000 0.434 49 R N 0.143 120.654 120.500 0.018 0.000 2.139 49 R HA -0.193 4.125 4.340 -0.037 0.000 0.243 49 R C 1.626 177.752 176.300 -0.289 0.000 1.145 49 R CA 1.681 57.678 56.100 -0.173 0.000 0.976 49 R CB -0.111 30.006 30.300 -0.305 0.000 0.866 49 R HN 0.261 nan 8.270 nan 0.000 0.449 50 F N -0.882 119.084 119.950 0.027 0.000 2.727 50 F HA 0.319 4.824 4.527 -0.037 0.000 0.302 50 F C 1.453 177.271 175.800 0.030 0.000 1.097 50 F CA 0.405 58.420 58.000 0.025 0.000 1.330 50 F CB 0.934 39.947 39.000 0.022 0.000 1.084 50 F HN 0.194 nan 8.300 nan 0.000 0.578 51 G N 0.840 109.737 108.800 0.163 0.000 2.160 51 G HA2 -0.288 3.650 3.960 -0.037 0.000 0.251 51 G HA3 -0.288 3.650 3.960 -0.037 0.000 0.251 51 G C -0.179 174.806 174.900 0.141 0.000 1.008 51 G CA 0.347 45.523 45.100 0.126 0.000 0.724 51 G HN 0.346 nan 8.290 nan 0.000 0.514 52 D N -0.519 119.988 120.400 0.178 0.000 2.385 52 D HA 0.804 5.422 4.640 -0.037 0.000 0.254 52 D C 0.396 176.786 176.300 0.150 0.000 1.053 52 D CA -0.333 53.753 54.000 0.143 0.000 0.992 52 D CB 1.113 41.985 40.800 0.119 0.000 1.145 52 D HN 0.215 nan 8.370 nan 0.000 0.523 53 L N 1.293 122.602 121.223 0.143 0.000 2.506 53 L HA 0.374 4.692 4.340 -0.037 0.000 0.257 53 L C -2.342 174.632 176.870 0.174 0.000 0.964 53 L CA -1.863 53.098 54.840 0.202 0.000 0.836 53 L CB 2.451 44.664 42.059 0.256 0.000 1.384 53 L HN 0.269 nan 8.230 nan 0.000 0.410 54 P HA 0.102 nan 4.420 nan 0.000 0.268 54 P C -2.522 174.899 177.300 0.201 0.000 1.208 54 P CA -0.795 62.326 63.100 0.035 0.000 0.777 54 P CB -0.304 31.242 31.700 -0.256 0.000 0.875 55 P HA 0.015 nan 4.420 nan 0.000 0.268 55 P C -0.040 177.411 177.300 0.251 0.000 1.204 55 P CA 0.172 63.356 63.100 0.141 0.000 0.768 55 P CB 0.674 32.406 31.700 0.054 0.000 0.842 56 A N 3.412 126.362 122.820 0.215 0.000 2.123 56 A HA -0.030 4.268 4.320 -0.037 0.000 0.214 56 A C 0.944 178.603 177.584 0.125 0.000 1.152 56 A CA 0.863 53.008 52.037 0.181 0.000 0.728 56 A CB -0.305 18.704 19.000 0.015 0.000 0.814 56 A HN 0.637 nan 8.150 nan 0.000 0.464 57 E N 0.652 120.904 120.200 0.087 0.000 3.651 57 E HA 0.224 4.552 4.350 -0.037 0.000 0.220 57 E C -2.760 173.862 176.600 0.038 0.000 1.222 57 E CA -1.801 54.633 56.400 0.056 0.000 1.114 57 E CB 0.642 30.364 29.700 0.037 0.000 1.278 57 E HN 0.267 nan 8.360 nan 0.000 0.412 58 P HA 0.071 nan 4.420 nan 0.000 0.271 58 P C 0.097 177.393 177.300 -0.007 0.000 1.216 58 P CA -0.099 63.001 63.100 0.001 0.000 0.771 58 P CB 0.601 32.285 31.700 -0.026 0.000 0.864 59 M N 2.126 121.718 119.600 -0.012 0.000 2.738 59 M HA 0.189 4.647 4.480 -0.037 0.000 0.295 59 M C 0.250 176.536 176.300 -0.023 0.000 1.266 59 M CA 0.188 55.480 55.300 -0.014 0.000 0.985 59 M CB -1.179 31.415 32.600 -0.009 0.000 1.365 59 M HN 0.497 nan 8.290 nan 0.000 0.492 60 E N -1.279 118.901 120.200 -0.034 0.000 2.392 60 E HA 0.424 4.753 4.350 -0.037 0.000 0.281 60 E C -3.131 173.433 176.600 -0.060 0.000 1.088 60 E CA -1.846 54.529 56.400 -0.042 0.000 0.850 60 E CB 0.673 30.350 29.700 -0.039 0.000 1.267 60 E HN -0.154 nan 8.360 nan 0.000 0.438 61 P HA 0.071 nan 4.420 nan 0.000 0.264 61 P C -0.872 176.366 177.300 -0.103 0.000 1.193 61 P CA -0.068 62.979 63.100 -0.089 0.000 0.763 61 P CB 0.542 32.197 31.700 -0.075 0.000 0.810 62 V N 5.432 125.256 119.914 -0.149 0.000 2.483 62 V HA 0.289 4.387 4.120 -0.037 0.000 0.297 62 V C 0.094 176.044 176.094 -0.241 0.000 1.027 62 V CA -0.602 61.592 62.300 -0.177 0.000 0.855 62 V CB 1.618 33.322 31.823 -0.199 0.000 0.995 62 V HN 0.356 nan 8.190 nan 0.000 0.424 63 L N 5.297 126.409 121.223 -0.186 0.000 2.276 63 L HA 0.667 4.986 4.340 -0.037 0.000 0.286 63 L C -0.661 176.072 176.870 -0.228 0.000 1.061 63 L CA -0.517 54.209 54.840 -0.190 0.000 0.807 63 L CB 1.588 43.592 42.059 -0.092 0.000 1.177 63 L HN 0.390 nan 8.230 nan 0.000 0.429 64 V N 3.512 123.241 119.914 -0.308 0.000 2.577 64 V HA 0.298 4.396 4.120 -0.037 0.000 0.303 64 V C -0.110 175.962 176.094 -0.037 0.000 1.042 64 V CA -0.932 61.217 62.300 -0.252 0.000 0.872 64 V CB 1.897 33.394 31.823 -0.545 0.000 0.998 64 V HN 0.673 nan 8.190 nan 0.000 0.423 65 K N 2.587 122.987 120.400 -0.001 0.000 2.174 65 K HA 0.681 4.979 4.320 -0.037 0.000 0.275 65 K C -0.565 176.060 176.600 0.043 0.000 1.015 65 K CA 0.025 56.310 56.287 -0.003 0.000 0.933 65 K CB 1.542 33.999 32.500 -0.072 0.000 1.025 65 K HN 0.795 nan 8.250 nan 0.000 0.463 66 T N 1.669 116.209 114.554 -0.024 0.000 2.889 66 T HA 0.263 4.591 4.350 -0.037 0.000 0.315 66 T C -0.343 174.278 174.700 -0.132 0.000 1.291 66 T CA -0.704 61.377 62.100 -0.031 0.000 1.028 66 T CB 0.969 69.941 68.868 0.173 0.000 1.235 66 T HN 0.738 nan 8.240 nan 0.000 0.491 67 H N 2.399 121.532 119.070 0.105 0.000 2.648 67 H HA 0.385 4.918 4.556 -0.037 0.000 0.265 67 H C 0.700 176.159 175.328 0.218 0.000 0.961 67 H CA 0.033 56.145 56.048 0.108 0.000 1.185 67 H CB 0.236 30.010 29.762 0.020 0.000 1.449 67 H HN 0.358 nan 8.280 nan 0.000 0.523 68 L N 1.813 123.234 121.223 0.330 0.000 2.483 68 L HA 0.003 4.322 4.340 -0.037 0.000 0.276 68 L C 0.813 177.947 176.870 0.441 0.000 1.213 68 L CA 0.202 55.221 54.840 0.298 0.000 0.843 68 L CB 0.616 42.792 42.059 0.195 0.000 1.107 68 L HN -0.085 nan 8.230 nan 0.000 0.487 69 K N 1.418 121.966 120.400 0.245 0.000 2.469 69 K HA 0.031 4.329 4.320 -0.037 0.000 0.274 69 K C 0.928 177.348 176.600 -0.300 0.000 0.983 69 K CA 0.206 56.521 56.287 0.047 0.000 0.974 69 K CB 0.527 33.009 32.500 -0.030 0.000 0.913 69 K HN 0.753 nan 8.250 nan 0.000 0.493 70 A N 2.391 124.611 122.820 -1.001 0.000 2.121 70 A HA -0.137 4.162 4.320 -0.037 0.000 0.218 70 A C 1.126 178.308 177.584 -0.671 0.000 1.154 70 A CA 1.653 52.888 52.037 -1.336 0.000 0.679 70 A CB -0.351 17.537 19.000 -1.853 0.000 0.795 70 A HN 0.853 nan 8.150 nan 0.000 0.458 71 D N -0.204 119.925 120.400 -0.453 0.000 2.342 71 D HA 0.113 4.731 4.640 -0.037 0.000 0.221 71 D C 0.599 176.786 176.300 -0.187 0.000 1.101 71 D CA 0.332 54.147 54.000 -0.308 0.000 0.837 71 D CB -1.076 39.575 40.800 -0.249 0.000 0.938 71 D HN 0.319 nan 8.370 nan 0.000 0.508 72 V N -3.109 116.717 119.914 -0.147 0.000 2.881 72 V HA 0.274 4.372 4.120 -0.037 0.000 0.303 72 V C -1.385 174.679 176.094 -0.050 0.000 1.070 72 V CA -1.357 60.904 62.300 -0.066 0.000 1.074 72 V CB 0.945 32.757 31.823 -0.017 0.000 1.012 72 V HN -0.261 nan 8.190 nan 0.000 0.482 73 P HA -0.113 nan 4.420 nan 0.000 0.216 73 P C 1.733 179.046 177.300 0.022 0.000 1.150 73 P CA 1.228 64.319 63.100 -0.014 0.000 0.843 73 P CB 0.017 31.714 31.700 -0.005 0.000 0.787 74 V N -0.440 119.513 119.914 0.064 0.000 2.343 74 V HA -0.204 3.894 4.120 -0.037 0.000 0.247 74 V C 2.352 178.594 176.094 0.247 0.000 1.051 74 V CA 1.474 63.864 62.300 0.149 0.000 1.036 74 V CB -1.072 30.863 31.823 0.186 0.000 0.654 74 V HN 0.096 nan 8.190 nan 0.000 0.451 75 L N 0.562 121.885 121.223 0.167 0.000 2.201 75 L HA -0.025 4.293 4.340 -0.037 0.000 0.212 75 L C 2.609 179.614 176.870 0.225 0.000 1.105 75 L CA 2.070 57.043 54.840 0.221 0.000 0.775 75 L CB -1.981 40.047 42.059 -0.052 0.000 0.913 75 L HN 0.458 nan 8.230 nan 0.000 0.440 76 G N -0.237 108.588 108.800 0.042 0.000 2.479 76 G HA2 -0.222 3.717 3.960 -0.037 0.000 0.220 76 G HA3 -0.222 3.717 3.960 -0.037 0.000 0.220 76 G C 1.659 176.550 174.900 -0.015 0.000 1.115 76 G CA 0.314 45.400 45.100 -0.024 0.000 0.757 76 G HN 0.379 nan 8.290 nan 0.000 0.560 77 L N -1.201 119.976 121.223 -0.077 0.000 2.376 77 L HA 0.063 4.381 4.340 -0.037 0.000 0.219 77 L C 1.373 178.002 176.870 -0.402 0.000 1.133 77 L CA 0.499 55.141 54.840 -0.331 0.000 0.816 77 L CB -0.119 41.571 42.059 -0.615 0.000 0.933 77 L HN 0.212 nan 8.230 nan 0.000 0.449 78 Y N -0.930 119.539 120.300 0.281 0.000 2.636 78 Y HA 0.276 4.805 4.550 -0.035 0.000 0.260 78 Y C 2.075 178.252 175.900 0.462 0.000 1.177 78 Y CA -0.232 58.102 58.100 0.391 0.000 1.209 78 Y CB -0.250 38.578 38.460 0.613 0.000 1.166 78 Y HN -0.030 nan 8.280 nan 0.000 0.531 79 G N 0.400 109.433 108.800 0.388 0.000 2.476 79 G HA2 -0.231 3.707 3.960 -0.037 0.000 0.218 79 G HA3 -0.231 3.707 3.960 -0.037 0.000 0.218 79 G C 1.626 176.712 174.900 0.310 0.000 1.164 79 G CA 1.198 46.489 45.100 0.318 0.000 0.768 79 G HN 0.241 nan 8.290 nan 0.000 0.560 80 E N 0.633 120.961 120.200 0.214 0.000 2.086 80 E HA 0.102 4.430 4.350 -0.037 0.000 0.190 80 E C 2.775 179.484 176.600 0.181 0.000 0.975 80 E CA 0.851 57.349 56.400 0.162 0.000 0.813 80 E CB -0.554 29.205 29.700 0.099 0.000 0.768 80 E HN 0.348 nan 8.360 nan 0.000 0.457 81 A N 1.181 124.133 122.820 0.219 0.000 2.239 81 A HA 0.001 4.299 4.320 -0.037 0.000 0.209 81 A C 0.996 178.684 177.584 0.173 0.000 1.171 81 A CA 0.449 52.602 52.037 0.192 0.000 0.768 81 A CB -0.355 18.791 19.000 0.244 0.000 0.790 81 A HN 0.028 nan 8.150 nan 0.000 0.478 82 T N 0.411 115.117 114.554 0.252 0.000 2.749 82 T HA 0.469 4.797 4.350 -0.037 0.000 0.295 82 T C 1.145 175.901 174.700 0.093 0.000 0.936 82 T CA 0.294 62.491 62.100 0.162 0.000 1.060 82 T CB 1.518 70.494 68.868 0.181 0.000 0.904 82 T HN 0.337 nan 8.240 nan 0.000 0.500 83 A N 3.972 126.789 122.820 -0.005 0.000 2.035 83 A HA 0.305 4.603 4.320 -0.037 0.000 0.208 83 A C 0.720 178.276 177.584 -0.046 0.000 1.206 83 A CA 0.440 52.463 52.037 -0.025 0.000 0.773 83 A CB 0.423 19.377 19.000 -0.076 0.000 0.878 83 A HN 0.534 nan 8.150 nan 0.000 0.469 84 K N -0.160 120.210 120.400 -0.049 0.000 2.498 84 K HA 0.579 4.877 4.320 -0.037 0.000 0.254 84 K C -1.836 174.887 176.600 0.205 0.000 0.933 84 K CA -0.389 55.894 56.287 -0.007 0.000 0.806 84 K CB 2.284 34.629 32.500 -0.259 0.000 1.301 84 K HN -0.081 nan 8.250 nan 0.000 0.432 85 V N 3.127 123.287 119.914 0.411 0.000 2.378 85 V HA 0.301 4.399 4.120 -0.037 0.000 0.288 85 V C -0.760 175.569 176.094 0.392 0.000 1.016 85 V CA -0.943 61.596 62.300 0.398 0.000 0.840 85 V CB 1.516 33.590 31.823 0.420 0.000 0.994 85 V HN 0.568 nan 8.190 nan 0.000 0.431 86 L N 6.417 127.806 121.223 0.276 0.000 2.272 86 L HA 0.570 4.888 4.340 -0.037 0.000 0.289 86 L C -1.151 175.754 176.870 0.058 0.000 1.032 86 L CA -0.169 54.741 54.840 0.117 0.000 0.810 86 L CB 0.931 43.064 42.059 0.123 0.000 1.205 86 L HN 0.617 nan 8.230 nan 0.000 0.422 87 Y N 5.516 125.756 120.300 -0.100 0.000 2.335 87 Y HA 0.634 5.163 4.550 -0.035 0.000 0.338 87 Y C -1.208 174.645 175.900 -0.078 0.000 0.977 87 Y CA -0.861 57.158 58.100 -0.135 0.000 1.114 87 Y CB 1.264 39.674 38.460 -0.084 0.000 1.182 87 Y HN 0.572 nan 8.280 nan 0.000 0.463 88 L N 7.266 128.147 121.223 -0.570 0.000 2.295 88 L HA 0.691 5.009 4.340 -0.037 0.000 0.285 88 L C -0.643 175.924 176.870 -0.505 0.000 1.035 88 L CA -1.088 53.544 54.840 -0.347 0.000 0.806 88 L CB 1.524 43.496 42.059 -0.146 0.000 1.214 88 L HN 0.456 nan 8.230 nan 0.000 0.426 89 V N 4.383 124.181 119.914 -0.193 0.000 2.864 89 V HA 0.711 4.809 4.120 -0.037 0.000 0.314 89 V C -0.833 175.374 176.094 0.187 0.000 1.073 89 V CA -0.492 61.785 62.300 -0.038 0.000 0.956 89 V CB 2.414 34.140 31.823 -0.160 0.000 1.023 89 V HN 0.906 nan 8.190 nan 0.000 0.435 90 R N 3.681 124.286 120.500 0.174 0.000 2.707 90 R HA 0.370 4.688 4.340 -0.037 0.000 0.272 90 R C -0.840 175.149 176.300 -0.520 0.000 1.011 90 R CA -0.794 55.315 56.100 0.015 0.000 0.893 90 R CB 1.451 31.703 30.300 -0.080 0.000 1.233 90 R HN 0.828 nan 8.270 nan 0.000 0.464 91 N N 3.266 121.385 118.700 -0.969 0.000 2.301 91 N HA -0.036 4.682 4.740 -0.037 0.000 0.267 91 N C -1.885 173.212 175.510 -0.689 0.000 1.304 91 N CA -0.728 51.553 53.050 -1.282 0.000 0.851 91 N CB 1.186 39.264 38.487 -0.682 0.000 1.070 91 N HN 0.377 nan 8.380 nan 0.000 0.483 92 P HA -0.064 nan 4.420 nan 0.000 0.220 92 P C 1.053 178.149 177.300 -0.341 0.000 1.148 92 P CA 1.069 63.909 63.100 -0.434 0.000 0.803 92 P CB 0.259 31.760 31.700 -0.332 0.000 0.782 93 R N -0.180 120.099 120.500 -0.368 0.000 2.103 93 R HA -0.150 4.168 4.340 -0.037 0.000 0.242 93 R C 1.585 177.640 176.300 -0.408 0.000 1.142 93 R CA 1.702 57.490 56.100 -0.519 0.000 0.960 93 R CB -0.783 29.245 30.300 -0.454 0.000 0.858 93 R HN 0.302 nan 8.270 nan 0.000 0.439 94 D N -0.002 120.199 120.400 -0.332 0.000 2.213 94 D HA -0.057 4.561 4.640 -0.037 0.000 0.205 94 D C 1.954 178.108 176.300 -0.244 0.000 0.961 94 D CA 0.921 54.770 54.000 -0.252 0.000 0.853 94 D CB -0.027 40.657 40.800 -0.193 0.000 0.967 94 D HN 0.239 nan 8.370 nan 0.000 0.496 95 M N 0.475 119.927 119.600 -0.246 0.000 2.132 95 M HA -0.086 4.372 4.480 -0.037 0.000 0.263 95 M C 2.379 178.608 176.300 -0.119 0.000 1.065 95 M CA 0.834 56.048 55.300 -0.142 0.000 1.122 95 M CB -0.172 32.421 32.600 -0.012 0.000 1.365 95 M HN 0.009 nan 8.290 nan 0.000 0.411 96 L N 0.757 121.770 121.223 -0.349 0.000 1.970 96 L HA -0.256 4.062 4.340 -0.037 0.000 0.212 96 L C 2.252 179.045 176.870 -0.129 0.000 1.071 96 L CA 1.622 56.177 54.840 -0.475 0.000 0.751 96 L CB -0.235 41.215 42.059 -1.015 0.000 0.889 96 L HN 0.273 nan 8.230 nan 0.000 0.432 97 L N -1.108 120.000 121.223 -0.191 0.000 2.093 97 L HA -0.192 4.126 4.340 -0.037 0.000 0.208 97 L C 2.796 179.573 176.870 -0.155 0.000 1.085 97 L CA 1.256 56.016 54.840 -0.133 0.000 0.755 97 L CB -0.600 41.393 42.059 -0.110 0.000 0.904 97 L HN 0.337 nan 8.230 nan 0.000 0.435 98 S N -0.848 114.753 115.700 -0.165 0.000 2.356 98 S HA -0.224 4.224 4.470 -0.037 0.000 0.223 98 S C 2.315 176.817 174.600 -0.164 0.000 1.032 98 S CA 1.833 59.922 58.200 -0.185 0.000 1.005 98 S CB -0.152 62.916 63.200 -0.220 0.000 0.867 98 S HN 0.375 nan 8.310 nan 0.000 0.449 99 S N 0.466 116.112 115.700 -0.090 0.000 2.370 99 S HA -0.087 4.361 4.470 -0.037 0.000 0.226 99 S C 1.945 176.436 174.600 -0.182 0.000 1.033 99 S CA 1.629 59.823 58.200 -0.011 0.000 1.011 99 S CB -0.474 62.869 63.200 0.239 0.000 0.852 99 S HN 0.658 nan 8.310 nan 0.000 0.457 100 M N 0.745 120.106 119.600 -0.397 0.000 2.117 100 M HA -0.114 4.344 4.480 -0.037 0.000 0.262 100 M C 2.302 178.341 176.300 -0.435 0.000 1.065 100 M CA 1.567 56.353 55.300 -0.856 0.000 1.114 100 M CB -0.235 31.952 32.600 -0.687 0.000 1.361 100 M HN 0.294 nan 8.290 nan 0.000 0.408 101 R N -0.058 120.281 120.500 -0.269 0.000 2.075 101 R HA -0.135 4.183 4.340 -0.037 0.000 0.232 101 R C 1.836 178.042 176.300 -0.157 0.000 1.126 101 R CA 1.497 57.483 56.100 -0.190 0.000 0.963 101 R CB -0.030 30.171 30.300 -0.164 0.000 0.858 101 R HN 0.344 nan 8.270 nan 0.000 0.435 102 M N -0.069 119.439 119.600 -0.154 0.000 2.492 102 M HA 0.048 4.506 4.480 -0.037 0.000 0.262 102 M C 1.779 178.031 176.300 -0.080 0.000 1.090 102 M CA 0.759 55.999 55.300 -0.099 0.000 1.110 102 M CB -0.388 32.160 32.600 -0.087 0.000 1.407 102 M HN 0.219 nan 8.290 nan 0.000 0.470 103 A N -0.105 122.642 122.820 -0.123 0.000 2.302 103 A HA 0.233 4.532 4.320 -0.037 0.000 0.219 103 A C 0.936 178.471 177.584 -0.081 0.000 1.243 103 A CA 0.295 52.282 52.037 -0.085 0.000 0.856 103 A CB -0.473 18.475 19.000 -0.088 0.000 0.893 103 A HN 0.494 nan 8.150 nan 0.000 0.491 104 S N -1.094 114.551 115.700 -0.091 0.000 3.682 104 S HA -0.156 4.292 4.470 -0.037 0.000 0.354 104 S C -0.062 174.494 174.600 -0.073 0.000 1.034 104 S CA 0.987 59.147 58.200 -0.068 0.000 1.084 104 S CB -2.213 60.966 63.200 -0.035 0.000 0.903 104 S HN 0.597 nan 8.310 nan 0.000 0.470 105 I N 2.137 122.634 120.570 -0.121 0.000 2.362 105 I HA 0.324 4.472 4.170 -0.037 0.000 0.289 105 I C 0.792 176.852 176.117 -0.095 0.000 0.994 105 I CA -0.448 60.787 61.300 -0.107 0.000 1.158 105 I CB 1.724 39.620 38.000 -0.172 0.000 1.315 105 I HN 0.418 nan 8.210 nan 0.000 0.451 106 S N 6.072 121.739 115.700 -0.055 0.000 2.565 106 S HA 0.313 4.761 4.470 -0.037 0.000 0.274 106 S C 1.076 175.661 174.600 -0.025 0.000 1.309 106 S CA -0.649 57.521 58.200 -0.050 0.000 1.043 106 S CB 1.427 64.605 63.200 -0.037 0.000 0.939 106 S HN 0.625 nan 8.310 nan 0.000 0.504 107 R N 1.173 121.642 120.500 -0.051 0.000 2.159 107 R HA -0.100 4.218 4.340 -0.037 0.000 0.237 107 R C 0.726 177.062 176.300 0.060 0.000 1.131 107 R CA 1.723 57.815 56.100 -0.013 0.000 0.982 107 R CB -0.411 29.726 30.300 -0.272 0.000 0.868 107 R HN 0.861 nan 8.270 nan 0.000 0.453 108 D N -0.584 119.821 120.400 0.008 0.000 2.349 108 D HA -0.069 4.549 4.640 -0.037 0.000 0.214 108 D C 0.221 176.540 176.300 0.031 0.000 1.063 108 D CA 0.031 54.047 54.000 0.027 0.000 0.847 108 D CB -0.224 40.574 40.800 -0.003 0.000 0.933 108 D HN -0.121 nan 8.370 nan 0.000 0.513 109 D N 1.384 121.801 120.400 0.028 0.000 2.455 109 D HA 0.000 4.618 4.640 -0.037 0.000 0.234 109 D C 1.427 177.752 176.300 0.041 0.000 1.224 109 D CA -0.160 53.856 54.000 0.027 0.000 0.999 109 D CB 0.836 41.647 40.800 0.018 0.000 1.072 109 D HN -0.194 nan 8.370 nan 0.000 0.514 110 V N 3.570 123.507 119.914 0.039 0.000 2.282 110 V HA -0.262 3.836 4.120 -0.037 0.000 0.249 110 V C 2.358 178.469 176.094 0.029 0.000 1.057 110 V CA 1.885 64.207 62.300 0.037 0.000 1.032 110 V CB -0.408 31.431 31.823 0.026 0.000 0.645 110 V HN 0.544 nan 8.190 nan 0.000 0.447 111 E N -0.028 120.188 120.200 0.027 0.000 2.072 111 E HA -0.164 4.164 4.350 -0.037 0.000 0.190 111 E C 2.460 179.085 176.600 0.041 0.000 0.982 111 E CA 1.482 57.897 56.400 0.025 0.000 0.803 111 E CB -0.152 29.560 29.700 0.021 0.000 0.755 111 E HN 0.638 nan 8.360 nan 0.000 0.453 112 K N 0.337 120.768 120.400 0.052 0.000 2.103 112 K HA -0.077 4.221 4.320 -0.037 0.000 0.204 112 K C 2.013 178.681 176.600 0.113 0.000 1.052 112 K CA 1.468 57.804 56.287 0.081 0.000 0.945 112 K CB -0.957 31.582 32.500 0.065 0.000 0.722 112 K HN 0.289 nan 8.250 nan 0.000 0.443 113 S N 0.402 116.151 115.700 0.082 0.000 2.371 113 S HA -0.125 4.323 4.470 -0.037 0.000 0.224 113 S C 2.286 176.948 174.600 0.104 0.000 1.029 113 S CA 1.008 59.266 58.200 0.096 0.000 0.978 113 S CB -0.196 63.066 63.200 0.103 0.000 0.833 113 S HN 0.599 nan 8.310 nan 0.000 0.466 114 R N 1.247 121.775 120.500 0.047 0.000 2.073 114 R HA -0.087 4.231 4.340 -0.037 0.000 0.234 114 R C 2.281 178.598 176.300 0.027 0.000 1.134 114 R CA 1.733 57.836 56.100 0.005 0.000 0.952 114 R CB -0.647 29.643 30.300 -0.017 0.000 0.850 114 R HN 0.554 nan 8.270 nan 0.000 0.433 115 D N -0.008 120.419 120.400 0.045 0.000 2.123 115 D HA -0.218 4.400 4.640 -0.037 0.000 0.196 115 D C 1.621 177.938 176.300 0.028 0.000 0.992 115 D CA 1.157 55.168 54.000 0.018 0.000 0.833 115 D CB -0.104 40.717 40.800 0.035 0.000 0.954 115 D HN 0.147 nan 8.370 nan 0.000 0.455 116 F N 0.561 120.515 119.950 0.007 0.000 2.134 116 F HA -0.072 4.433 4.527 -0.036 0.000 0.299 116 F C 2.197 178.050 175.800 0.089 0.000 1.097 116 F CA 1.652 59.707 58.000 0.092 0.000 1.264 116 F CB -0.371 38.723 39.000 0.156 0.000 1.001 116 F HN 0.049 nan 8.300 nan 0.000 0.479 117 A N 0.507 123.471 122.820 0.240 0.000 1.898 117 A HA -0.160 4.138 4.320 -0.037 0.000 0.216 117 A C 2.279 179.882 177.584 0.032 0.000 1.181 117 A CA 1.561 53.670 52.037 0.120 0.000 0.620 117 A CB -0.708 18.297 19.000 0.008 0.000 0.819 117 A HN 0.417 nan 8.150 nan 0.000 0.442 118 R N -0.143 120.333 120.500 -0.040 0.000 2.096 118 R HA -0.160 4.158 4.340 -0.037 0.000 0.240 118 R C 2.240 178.428 176.300 -0.187 0.000 1.139 118 R CA 1.910 57.953 56.100 -0.095 0.000 0.952 118 R CB -0.330 29.904 30.300 -0.110 0.000 0.854 118 R HN 0.500 nan 8.270 nan 0.000 0.436 119 K N -0.308 119.871 120.400 -0.367 0.000 2.097 119 K HA -0.154 4.144 4.320 -0.037 0.000 0.206 119 K C 1.908 178.171 176.600 -0.562 0.000 1.049 119 K CA 1.312 57.150 56.287 -0.750 0.000 0.933 119 K CB -0.227 31.347 32.500 -1.544 0.000 0.717 119 K HN 0.097 nan 8.250 nan 0.000 0.442 120 F N 1.769 121.516 119.950 -0.338 0.000 2.102 120 F HA -0.204 4.301 4.527 -0.037 0.000 0.298 120 F C 1.921 177.724 175.800 0.005 0.000 1.105 120 F CA 1.371 59.378 58.000 0.011 0.000 1.239 120 F CB -0.017 39.025 39.000 0.069 0.000 0.991 120 F HN -0.096 nan 8.300 nan 0.000 0.474 121 I N 0.037 120.737 120.570 0.217 0.000 2.163 121 I HA -0.295 3.854 4.170 -0.037 0.000 0.240 121 I C 2.721 178.790 176.117 -0.081 0.000 1.081 121 I CA 1.188 62.534 61.300 0.077 0.000 1.353 121 I CB -1.033 37.000 38.000 0.055 0.000 1.054 121 I HN 0.204 nan 8.210 nan 0.000 0.407 122 A N 0.798 123.549 122.820 -0.116 0.000 1.940 122 A HA -0.204 4.094 4.320 -0.037 0.000 0.219 122 A C 1.907 179.422 177.584 -0.115 0.000 1.176 122 A CA 1.886 53.844 52.037 -0.132 0.000 0.631 122 A CB -0.609 18.290 19.000 -0.168 0.000 0.814 122 A HN 0.502 nan 8.150 nan 0.000 0.446 123 N N -0.562 118.059 118.700 -0.132 0.000 2.280 123 N HA 0.049 4.767 4.740 -0.037 0.000 0.192 123 N C -0.557 174.958 175.510 0.009 0.000 1.109 123 N CA 0.463 53.489 53.050 -0.041 0.000 0.855 123 N CB 0.145 38.642 38.487 0.017 0.000 0.974 123 N HN 0.547 nan 8.380 nan 0.000 0.482 124 E N -0.019 120.149 120.200 -0.052 0.000 2.440 124 E HA -0.207 4.121 4.350 -0.037 0.000 0.246 124 E C 0.469 177.103 176.600 0.057 0.000 1.165 124 E CA 0.405 56.834 56.400 0.048 0.000 0.726 124 E CB -1.246 28.589 29.700 0.224 0.000 1.271 124 E HN 0.615 nan 8.360 nan 0.000 0.397 125 G N -1.091 107.484 108.800 -0.376 0.000 2.368 125 G HA2 0.243 4.181 3.960 -0.037 0.000 0.269 125 G HA3 0.243 4.181 3.960 -0.037 0.000 0.269 125 G C -0.500 174.292 174.900 -0.180 0.000 1.291 125 G CA -0.568 44.298 45.100 -0.389 0.000 0.903 125 G HN 0.054 nan 8.290 nan 0.000 0.483 126 L N 1.286 122.569 121.223 0.099 0.000 3.014 126 L HA 0.361 4.679 4.340 -0.037 0.000 0.263 126 L C 2.023 178.651 176.870 -0.402 0.000 1.207 126 L CA 0.556 55.269 54.840 -0.211 0.000 1.017 126 L CB 0.950 42.884 42.059 -0.209 0.000 1.360 126 L HN 0.692 nan 8.230 nan 0.000 0.560 127 G N -0.356 108.432 108.800 -0.021 0.000 3.210 127 G HA2 -0.105 3.833 3.960 -0.037 0.000 0.220 127 G HA3 -0.105 3.833 3.960 -0.037 0.000 0.220 127 G C 0.896 175.825 174.900 0.048 0.000 1.200 127 G CA -0.163 44.945 45.100 0.014 0.000 0.834 127 G HN 0.619 nan 8.290 nan 0.000 0.524 128 W N -1.029 120.256 121.300 -0.024 0.000 2.871 128 W HA 0.320 4.959 4.660 -0.036 0.000 0.267 128 W C 0.330 176.837 176.519 -0.020 0.000 1.180 128 W CA -0.740 56.590 57.345 -0.026 0.000 1.463 128 W CB -0.467 28.963 29.460 -0.050 0.000 0.966 128 W HN -0.034 nan 8.180 nan 0.000 0.605 137 V N 1.024 120.949 119.914 0.017 0.000 2.982 137 V HA 0.057 4.155 4.120 -0.037 0.000 0.265 137 V C 2.268 178.390 176.094 0.047 0.000 1.122 137 V CA 3.279 65.604 62.300 0.043 0.000 1.143 137 V CB -0.615 31.233 31.823 0.042 0.000 0.726 137 V HN 1.250 nan 8.190 nan 0.000 0.507 138 G N -0.469 108.355 108.800 0.040 0.000 2.443 138 G HA2 -0.148 3.790 3.960 -0.037 0.000 0.219 138 G HA3 -0.148 3.790 3.960 -0.037 0.000 0.219 138 G C 1.436 176.391 174.900 0.091 0.000 1.131 138 G CA 0.916 46.050 45.100 0.056 0.000 0.775 138 G HN 0.540 nan 8.290 nan 0.000 0.547 139 L N 0.225 121.502 121.223 0.090 0.000 2.072 139 L HA 0.214 4.532 4.340 -0.037 0.000 0.205 139 L C 1.789 178.815 176.870 0.260 0.000 1.079 139 L CA 0.670 55.602 54.840 0.153 0.000 0.752 139 L CB -0.945 41.123 42.059 0.014 0.000 0.906 139 L HN 0.460 nan 8.230 nan 0.000 0.436 140 G N -0.113 108.803 108.800 0.194 0.000 2.828 140 G HA2 -0.242 3.696 3.960 -0.037 0.000 0.463 140 G HA3 -0.242 3.696 3.960 -0.037 0.000 0.463 140 G C -0.018 175.055 174.900 0.288 0.000 1.394 140 G CA -0.297 44.917 45.100 0.190 0.000 0.862 140 G HN 0.458 nan 8.290 nan 0.000 0.540 141 S N -1.133 114.687 115.700 0.200 0.000 2.617 141 S HA 0.360 4.809 4.470 -0.037 0.000 0.259 141 S C 1.020 175.643 174.600 0.039 0.000 1.301 141 S CA 0.814 59.131 58.200 0.194 0.000 0.984 141 S CB 1.157 64.455 63.200 0.163 0.000 0.954 141 S HN 1.689 nan 8.310 nan 0.000 0.572 142 W N 2.022 123.088 121.300 -0.389 0.000 2.354 142 W HA 0.062 4.700 4.660 -0.037 0.000 0.315 142 W C -1.593 174.704 176.519 -0.369 0.000 1.206 142 W CA 1.469 58.316 57.345 -0.831 0.000 1.290 142 W CB -1.728 27.312 29.460 -0.700 0.000 1.152 142 W HN 0.580 nan 8.180 nan 0.000 0.489 143 P HA -0.218 nan 4.420 nan 0.000 0.215 143 P C 1.114 178.298 177.300 -0.193 0.000 1.153 143 P CA 2.596 65.552 63.100 -0.240 0.000 0.853 143 P CB -0.207 31.563 31.700 0.117 0.000 0.788 144 E N -0.939 119.214 120.200 -0.077 0.000 2.110 144 E HA -0.190 4.138 4.350 -0.037 0.000 0.193 144 E C 2.111 178.652 176.600 -0.098 0.000 0.988 144 E CA 0.786 57.157 56.400 -0.050 0.000 0.804 144 E CB -0.474 29.236 29.700 0.016 0.000 0.745 144 E HN 0.246 nan 8.360 nan 0.000 0.458 145 N N 0.675 119.328 118.700 -0.077 0.000 2.109 145 N HA -0.128 4.590 4.740 -0.037 0.000 0.188 145 N C 1.956 177.401 175.510 -0.108 0.000 1.034 145 N CA 1.061 54.149 53.050 0.063 0.000 0.846 145 N CB 0.057 38.739 38.487 0.326 0.000 1.010 145 N HN -0.010 nan 8.380 nan 0.000 0.425 146 V N 2.012 121.679 119.914 -0.411 0.000 2.282 146 V HA -0.233 3.865 4.120 -0.037 0.000 0.249 146 V C 2.762 178.446 176.094 -0.683 0.000 1.057 146 V CA 2.013 63.886 62.300 -0.711 0.000 1.032 146 V CB -0.669 30.414 31.823 -1.234 0.000 0.645 146 V HN 0.392 nan 8.190 nan 0.000 0.447 147 R N 0.664 120.828 120.500 -0.560 0.000 2.081 147 R HA -0.190 4.128 4.340 -0.037 0.000 0.235 147 R C 2.624 178.783 176.300 -0.235 0.000 1.131 147 R CA 2.010 57.943 56.100 -0.278 0.000 0.960 147 R CB -0.423 29.843 30.300 -0.056 0.000 0.856 147 R HN 0.685 nan 8.270 nan 0.000 0.436 148 S N -0.801 114.742 115.700 -0.262 0.000 2.370 148 S HA -0.170 4.278 4.470 -0.037 0.000 0.226 148 S C 1.738 176.083 174.600 -0.424 0.000 1.033 148 S CA 1.118 59.112 58.200 -0.343 0.000 1.011 148 S CB -0.621 62.342 63.200 -0.396 0.000 0.852 148 S HN 0.605 nan 8.310 nan 0.000 0.457 149 W N 2.029 123.120 121.300 -0.347 0.000 2.576 149 W HA 0.154 4.794 4.660 -0.034 0.000 0.275 149 W C 2.813 179.155 176.519 -0.295 0.000 1.241 149 W CA 0.861 57.998 57.345 -0.346 0.000 1.328 149 W CB -0.181 28.877 29.460 -0.670 0.000 1.092 149 W HN 0.548 nan 8.180 nan 0.000 0.586 150 T N -3.219 111.236 114.554 -0.164 0.000 3.022 150 T HA 0.200 4.528 4.350 -0.037 0.000 0.250 150 T C 0.330 175.025 174.700 -0.008 0.000 1.060 150 T CA 0.068 62.124 62.100 -0.074 0.000 1.013 150 T CB 0.068 68.871 68.868 -0.110 0.000 0.982 150 T HN -0.084 nan 8.240 nan 0.000 0.508 151 E N 0.712 120.889 120.200 -0.039 0.000 2.343 151 E HA 0.580 4.908 4.350 -0.037 0.000 0.270 151 E C -0.494 176.084 176.600 -0.037 0.000 0.895 151 E CA -1.043 55.350 56.400 -0.011 0.000 0.767 151 E CB 1.922 31.628 29.700 0.010 0.000 1.248 151 E HN 0.032 nan 8.360 nan 0.000 0.440 152 S N 0.486 116.173 115.700 -0.021 0.000 3.641 152 S HA -0.175 4.273 4.470 -0.037 0.000 0.346 152 S C 0.914 175.485 174.600 -0.049 0.000 1.074 152 S CA 0.793 58.968 58.200 -0.042 0.000 1.026 152 S CB -1.246 61.910 63.200 -0.074 0.000 0.908 152 S HN 0.566 nan 8.310 nan 0.000 0.479 153 S N 0.646 116.354 115.700 0.013 0.000 2.461 153 S HA -0.070 4.378 4.470 -0.037 0.000 0.228 153 S C 2.104 176.753 174.600 0.081 0.000 1.005 153 S CA 0.853 59.100 58.200 0.078 0.000 0.942 153 S CB -0.094 63.211 63.200 0.175 0.000 0.776 153 S HN 1.004 nan 8.310 nan 0.000 0.514 154 S N 1.857 117.588 115.700 0.051 0.000 2.419 154 S HA -0.131 4.317 4.470 -0.037 0.000 0.233 154 S C 1.099 175.705 174.600 0.011 0.000 1.016 154 S CA 1.188 59.416 58.200 0.046 0.000 0.974 154 S CB -0.281 62.939 63.200 0.033 0.000 0.786 154 S HN 0.317 nan 8.310 nan 0.000 0.492 155 D N 1.385 121.764 120.400 -0.035 0.000 2.232 155 D HA 0.165 4.783 4.640 -0.037 0.000 0.220 155 D C 2.354 178.565 176.300 -0.149 0.000 0.982 155 D CA 0.853 54.805 54.000 -0.079 0.000 0.892 155 D CB -0.331 40.410 40.800 -0.097 0.000 1.040 155 D HN 0.276 nan 8.370 nan 0.000 0.463 156 R N -0.760 119.575 120.500 -0.274 0.000 2.073 156 R HA -0.023 4.295 4.340 -0.037 0.000 0.234 156 R C 0.166 176.083 176.300 -0.639 0.000 1.134 156 R CA 0.911 56.655 56.100 -0.592 0.000 0.952 156 R CB -0.013 29.723 30.300 -0.939 0.000 0.850 156 R HN 0.122 nan 8.270 nan 0.000 0.433 157 F N 0.176 120.141 119.950 0.025 0.000 2.531 157 F HA 0.315 4.821 4.527 -0.035 0.000 0.333 157 F C -1.732 174.119 175.800 0.085 0.000 1.292 157 F CA -2.820 55.233 58.000 0.090 0.000 1.184 157 F CB 1.534 40.627 39.000 0.155 0.000 1.426 157 F HN -0.099 nan 8.300 nan 0.000 0.559 158 P HA -0.149 nan 4.420 nan 0.000 0.221 158 P C 0.631 178.010 177.300 0.131 0.000 1.145 158 P CA 1.403 64.574 63.100 0.119 0.000 0.795 158 P CB 0.429 32.174 31.700 0.075 0.000 0.775 159 N N -0.850 117.946 118.700 0.161 0.000 2.236 159 N HA 0.171 4.889 4.740 -0.037 0.000 0.196 159 N C 0.529 176.113 175.510 0.123 0.000 1.114 159 N CA 0.041 53.164 53.050 0.122 0.000 0.859 159 N CB 0.471 39.022 38.487 0.107 0.000 0.982 159 N HN 0.103 nan 8.380 nan 0.000 0.493 160 A N 0.344 123.271 122.820 0.178 0.000 2.312 160 A HA 0.457 4.755 4.320 -0.037 0.000 0.328 160 A C -0.295 177.397 177.584 0.180 0.000 1.158 160 A CA -0.625 51.513 52.037 0.168 0.000 0.821 160 A CB 1.228 20.364 19.000 0.227 0.000 1.170 160 A HN -0.039 nan 8.150 nan 0.000 0.490 161 D N 0.347 120.846 120.400 0.164 0.000 2.294 161 D HA 0.497 5.115 4.640 -0.037 0.000 0.250 161 D C -0.661 175.926 176.300 0.478 0.000 1.058 161 D CA 0.072 54.236 54.000 0.274 0.000 0.950 161 D CB 1.855 42.803 40.800 0.247 0.000 1.158 161 D HN 0.174 nan 8.370 nan 0.000 0.453 162 V N 1.788 121.963 119.914 0.435 0.000 2.588 162 V HA 0.402 4.500 4.120 -0.037 0.000 0.304 162 V C -0.587 175.485 176.094 -0.035 0.000 1.042 162 V CA -0.852 61.630 62.300 0.303 0.000 0.877 162 V CB 2.006 33.962 31.823 0.221 0.000 0.996 162 V HN 0.306 nan 8.190 nan 0.000 0.425 163 L N 3.935 124.897 121.223 -0.435 0.000 2.410 163 L HA 0.818 5.136 4.340 -0.037 0.000 0.270 163 L C -0.194 176.537 176.870 -0.232 0.000 0.983 163 L CA 0.376 54.859 54.840 -0.595 0.000 0.822 163 L CB 2.456 43.661 42.059 -1.424 0.000 1.285 163 L HN 0.717 nan 8.230 nan 0.000 0.409 164 T N 5.923 120.440 114.554 -0.061 0.000 2.797 164 T HA 0.637 4.965 4.350 -0.037 0.000 0.279 164 T C -0.653 174.077 174.700 0.050 0.000 0.991 164 T CA -0.240 61.907 62.100 0.079 0.000 0.979 164 T CB 1.143 70.146 68.868 0.225 0.000 0.943 164 T HN 0.687 nan 8.240 nan 0.000 0.444 165 M N 2.649 122.266 119.600 0.029 0.000 2.393 165 M HA 0.497 4.955 4.480 -0.037 0.000 0.299 165 M C -0.874 175.474 176.300 0.080 0.000 1.103 165 M CA -0.724 54.601 55.300 0.042 0.000 0.910 165 M CB 1.840 34.435 32.600 -0.007 0.000 1.659 165 M HN 0.420 nan 8.290 nan 0.000 0.445 166 R N 2.451 123.036 120.500 0.143 0.000 2.340 166 R HA 0.111 4.429 4.340 -0.037 0.000 0.300 166 R C 0.253 176.690 176.300 0.228 0.000 1.069 166 R CA -0.235 56.001 56.100 0.226 0.000 0.984 166 R CB 0.593 31.063 30.300 0.283 0.000 1.003 166 R HN 0.767 nan 8.270 nan 0.000 0.459 167 Y N 3.191 123.593 120.300 0.169 0.000 2.102 167 Y HA -0.330 4.197 4.550 -0.039 0.000 0.280 167 Y C 1.346 177.385 175.900 0.232 0.000 1.178 167 Y CA 2.217 60.442 58.100 0.208 0.000 1.146 167 Y CB 0.136 38.710 38.460 0.190 0.000 0.968 167 Y HN 0.627 nan 8.280 nan 0.000 0.504 168 E N 0.125 120.432 120.200 0.178 0.000 2.110 168 E HA -0.181 4.147 4.350 -0.037 0.000 0.193 168 E C 1.810 178.389 176.600 -0.035 0.000 0.988 168 E CA 1.533 57.939 56.400 0.011 0.000 0.804 168 E CB -0.264 29.482 29.700 0.076 0.000 0.745 168 E HN 0.553 nan 8.360 nan 0.000 0.458 169 D N -0.053 120.366 120.400 0.033 0.000 2.183 169 D HA -0.071 4.547 4.640 -0.037 0.000 0.203 169 D C 1.953 178.254 176.300 0.003 0.000 0.969 169 D CA 0.513 54.523 54.000 0.016 0.000 0.842 169 D CB -0.082 40.743 40.800 0.041 0.000 0.957 169 D HN 0.175 nan 8.370 nan 0.000 0.484 170 L N 0.513 121.732 121.223 -0.006 0.000 2.046 170 L HA -0.189 4.129 4.340 -0.037 0.000 0.208 170 L C 2.443 179.382 176.870 0.116 0.000 1.077 170 L CA 1.164 55.983 54.840 -0.035 0.000 0.747 170 L CB -0.143 41.809 42.059 -0.179 0.000 0.896 170 L HN -0.060 nan 8.230 nan 0.000 0.432 171 K N -0.240 120.213 120.400 0.089 0.000 2.097 171 K HA -0.129 4.169 4.320 -0.037 0.000 0.206 171 K C 1.936 178.551 176.600 0.024 0.000 1.049 171 K CA 1.358 57.677 56.287 0.053 0.000 0.933 171 K CB -0.326 32.038 32.500 -0.226 0.000 0.717 171 K HN 0.334 nan 8.250 nan 0.000 0.442 172 G N -0.518 108.275 108.800 -0.010 0.000 2.421 172 G HA2 -0.162 3.776 3.960 -0.037 0.000 0.217 172 G HA3 -0.162 3.776 3.960 -0.037 0.000 0.217 172 G C 0.115 175.022 174.900 0.012 0.000 1.143 172 G CA 0.809 45.901 45.100 -0.013 0.000 0.784 172 G HN 0.343 nan 8.290 nan 0.000 0.541 173 D N -1.321 119.095 120.400 0.026 0.000 2.752 173 D HA 0.246 4.865 4.640 -0.037 0.000 0.242 173 D C -2.030 174.293 176.300 0.038 0.000 1.295 173 D CA -1.367 52.651 54.000 0.030 0.000 0.846 173 D CB 1.291 42.102 40.800 0.018 0.000 1.454 173 D HN -0.071 nan 8.370 nan 0.000 0.535 174 P HA -0.133 nan 4.420 nan 0.000 0.215 174 P C 1.653 178.984 177.300 0.052 0.000 1.153 174 P CA 0.645 63.773 63.100 0.048 0.000 0.853 174 P CB 0.574 32.346 31.700 0.120 0.000 0.788 175 V N 0.163 120.116 119.914 0.064 0.000 2.270 175 V HA -0.214 3.884 4.120 -0.037 0.000 0.245 175 V C 2.529 178.659 176.094 0.059 0.000 1.043 175 V CA 2.228 64.576 62.300 0.079 0.000 1.014 175 V CB -1.801 30.061 31.823 0.064 0.000 0.645 175 V HN 0.088 nan 8.190 nan 0.000 0.447 176 A N 0.151 122.992 122.820 0.035 0.000 1.908 176 A HA -0.201 4.097 4.320 -0.037 0.000 0.218 176 A C 2.359 179.944 177.584 0.003 0.000 1.181 176 A CA 1.628 53.673 52.037 0.014 0.000 0.627 176 A CB -0.427 18.580 19.000 0.011 0.000 0.818 176 A HN 0.425 nan 8.150 nan 0.000 0.445 177 R N -1.714 118.792 120.500 0.011 0.000 2.073 177 R HA -0.026 4.292 4.340 -0.037 0.000 0.229 177 R C 1.934 178.234 176.300 -0.001 0.000 1.120 177 R CA 1.277 57.374 56.100 -0.005 0.000 0.967 177 R CB -1.212 29.079 30.300 -0.013 0.000 0.862 177 R HN 0.597 nan 8.270 nan 0.000 0.436 178 F N 1.901 121.765 119.950 -0.145 0.000 2.186 178 F HA -0.122 4.387 4.527 -0.031 0.000 0.299 178 F C 2.557 178.259 175.800 -0.163 0.000 1.090 178 F CA 1.224 59.115 58.000 -0.181 0.000 1.307 178 F CB -0.445 38.432 39.000 -0.205 0.000 1.019 178 F HN -0.034 nan 8.300 nan 0.000 0.489 179 S N -0.048 115.550 115.700 -0.170 0.000 2.370 179 S HA -0.245 4.203 4.470 -0.037 0.000 0.226 179 S C 1.990 176.445 174.600 -0.242 0.000 1.033 179 S CA 1.860 59.913 58.200 -0.245 0.000 1.011 179 S CB -0.418 62.725 63.200 -0.094 0.000 0.852 179 S HN 0.612 nan 8.310 nan 0.000 0.457 180 E N 0.371 120.481 120.200 -0.150 0.000 2.077 180 E HA -0.085 4.243 4.350 -0.037 0.000 0.193 180 E C 2.057 178.592 176.600 -0.109 0.000 0.989 180 E CA 1.421 57.762 56.400 -0.099 0.000 0.800 180 E CB -0.235 29.428 29.700 -0.061 0.000 0.746 180 E HN 0.567 nan 8.360 nan 0.000 0.452 181 I N 0.530 120.987 120.570 -0.188 0.000 2.179 181 I HA -0.270 3.878 4.170 -0.037 0.000 0.242 181 I C 2.336 178.315 176.117 -0.230 0.000 1.088 181 I CA 0.894 62.095 61.300 -0.165 0.000 1.357 181 I CB -0.225 37.662 38.000 -0.188 0.000 1.051 181 I HN 0.011 nan 8.210 nan 0.000 0.409 182 V N 0.656 120.229 119.914 -0.569 0.000 2.295 182 V HA -0.282 3.817 4.120 -0.037 0.000 0.246 182 V C 2.505 178.418 176.094 -0.301 0.000 1.049 182 V CA 2.129 64.068 62.300 -0.602 0.000 1.024 182 V CB -0.585 30.598 31.823 -1.067 0.000 0.648 182 V HN 0.425 nan 8.190 nan 0.000 0.447 183 E N 0.263 120.330 120.200 -0.222 0.000 2.070 183 E HA -0.288 4.040 4.350 -0.037 0.000 0.197 183 E C 1.930 178.509 176.600 -0.035 0.000 1.004 183 E CA 2.019 58.358 56.400 -0.101 0.000 0.805 183 E CB -0.491 29.171 29.700 -0.064 0.000 0.744 183 E HN 0.549 nan 8.360 nan 0.000 0.451 184 F N 0.487 120.360 119.950 -0.128 0.000 2.134 184 F HA -0.082 4.422 4.527 -0.038 0.000 0.299 184 F C 1.767 177.521 175.800 -0.076 0.000 1.097 184 F CA 1.416 59.367 58.000 -0.081 0.000 1.264 184 F CB -0.203 38.757 39.000 -0.067 0.000 1.001 184 F HN 0.048 nan 8.300 nan 0.000 0.479 185 L N 0.042 121.157 121.223 -0.181 0.000 2.362 185 L HA -0.124 4.194 4.340 -0.037 0.000 0.219 185 L C 0.302 177.021 176.870 -0.251 0.000 1.134 185 L CA 1.184 55.862 54.840 -0.269 0.000 0.807 185 L CB -0.804 41.198 42.059 -0.095 0.000 0.927 185 L HN 0.207 nan 8.230 nan 0.000 0.447 186 D N 0.379 120.663 120.400 -0.193 0.000 2.956 186 D HA -0.205 4.413 4.640 -0.037 0.000 0.240 186 D C 0.280 176.526 176.300 -0.090 0.000 1.141 186 D CA 0.417 54.335 54.000 -0.137 0.000 0.820 186 D CB -0.988 39.714 40.800 -0.163 0.000 0.988 186 D HN 0.221 nan 8.370 nan 0.000 0.417 187 L N 0.686 121.882 121.223 -0.045 0.000 2.653 187 L HA 0.398 4.716 4.340 -0.037 0.000 0.232 187 L C 1.467 178.350 176.870 0.022 0.000 1.169 187 L CA 0.304 55.147 54.840 0.004 0.000 0.951 187 L CB -0.417 41.689 42.059 0.079 0.000 1.181 187 L HN 0.593 nan 8.230 nan 0.000 0.460 188 G N -0.447 108.354 108.800 0.001 0.000 3.322 188 G HA2 0.264 4.202 3.960 -0.037 0.000 0.686 188 G HA3 0.264 4.202 3.960 -0.037 0.000 0.686 188 G C 0.052 174.961 174.900 0.015 0.000 1.015 188 G CA -0.612 44.488 45.100 -0.000 0.000 0.826 188 G HN 0.651 nan 8.290 nan 0.000 0.538 189 G N 2.196 110.998 108.800 0.005 0.000 2.787 189 G HA2 0.287 4.225 3.960 -0.037 0.000 0.685 189 G HA3 0.287 4.225 3.960 -0.037 0.000 0.685 189 G C -1.280 173.632 174.900 0.020 0.000 1.437 189 G CA 0.058 45.164 45.100 0.010 0.000 0.872 189 G HN 1.444 nan 8.290 nan 0.000 0.566 190 P HA 0.383 nan 4.420 nan 0.000 0.268 190 P C 0.063 177.392 177.300 0.047 0.000 1.208 190 P CA -0.507 62.605 63.100 0.021 0.000 0.777 190 P CB 0.690 32.399 31.700 0.015 0.000 0.875 191 V N 2.785 122.723 119.914 0.041 0.000 2.364 191 V HA 0.130 4.228 4.120 -0.037 0.000 0.272 191 V C 0.243 176.378 176.094 0.069 0.000 1.036 191 V CA -0.321 62.021 62.300 0.070 0.000 0.880 191 V CB 0.935 32.747 31.823 -0.018 0.000 0.991 191 V HN 0.526 nan 8.190 nan 0.000 0.460 192 D N 3.725 124.194 120.400 0.115 0.000 2.295 192 D HA 0.144 4.762 4.640 -0.037 0.000 0.248 192 D C 0.797 177.158 176.300 0.100 0.000 1.154 192 D CA -0.369 53.682 54.000 0.086 0.000 0.857 192 D CB 1.585 42.429 40.800 0.074 0.000 1.117 192 D HN 0.384 nan 8.370 nan 0.000 0.468 193 I N 3.996 124.604 120.570 0.064 0.000 2.361 193 I HA -0.198 3.950 4.170 -0.037 0.000 0.251 193 I C 1.765 177.930 176.117 0.080 0.000 1.133 193 I CA 1.338 62.675 61.300 0.061 0.000 1.413 193 I CB -0.030 37.993 38.000 0.039 0.000 1.073 193 I HN 0.404 nan 8.210 nan 0.000 0.424 194 E N 0.550 120.792 120.200 0.071 0.000 2.118 194 E HA -0.213 4.115 4.350 -0.037 0.000 0.195 194 E C 1.772 178.429 176.600 0.096 0.000 0.992 194 E CA 1.408 57.848 56.400 0.068 0.000 0.804 194 E CB -0.419 29.309 29.700 0.047 0.000 0.741 194 E HN 0.594 nan 8.360 nan 0.000 0.458 195 D N -0.100 120.380 120.400 0.133 0.000 2.289 195 D HA -0.035 4.583 4.640 -0.037 0.000 0.207 195 D C 1.898 178.391 176.300 0.323 0.000 0.966 195 D CA 0.086 54.197 54.000 0.186 0.000 0.868 195 D CB 0.264 41.150 40.800 0.143 0.000 0.943 195 D HN 0.123 nan 8.370 nan 0.000 0.514 196 I N 1.094 121.835 120.570 0.285 0.000 2.202 196 I HA -0.179 3.969 4.170 -0.037 0.000 0.242 196 I C 2.527 178.783 176.117 0.231 0.000 1.091 196 I CA 0.907 62.378 61.300 0.285 0.000 1.368 196 I CB -0.788 37.293 38.000 0.136 0.000 1.058 196 I HN -0.044 nan 8.210 nan 0.000 0.410 197 R N 0.606 121.195 120.500 0.149 0.000 2.081 197 R HA -0.190 4.128 4.340 -0.037 0.000 0.235 197 R C 2.518 178.872 176.300 0.090 0.000 1.131 197 R CA 1.542 57.703 56.100 0.102 0.000 0.960 197 R CB -0.172 30.172 30.300 0.074 0.000 0.856 197 R HN 0.222 nan 8.270 nan 0.000 0.436 198 R N -0.217 120.342 120.500 0.099 0.000 2.092 198 R HA -0.075 4.243 4.340 -0.037 0.000 0.231 198 R C 1.997 178.343 176.300 0.077 0.000 1.119 198 R CA 1.424 57.569 56.100 0.075 0.000 0.970 198 R CB -0.196 30.143 30.300 0.065 0.000 0.864 198 R HN 0.258 nan 8.270 nan 0.000 0.440 199 A N 0.275 123.172 122.820 0.128 0.000 1.930 199 A HA -0.060 4.238 4.320 -0.037 0.000 0.217 199 A C 2.215 179.772 177.584 -0.046 0.000 1.175 199 A CA 1.284 53.374 52.037 0.089 0.000 0.627 199 A CB -0.390 18.765 19.000 0.258 0.000 0.815 199 A HN 0.218 nan 8.150 nan 0.000 0.443 200 V N -0.100 119.790 119.914 -0.040 0.000 2.295 200 V HA -0.252 3.846 4.120 -0.037 0.000 0.246 200 V C 3.068 179.179 176.094 0.028 0.000 1.049 200 V CA 1.940 64.206 62.300 -0.057 0.000 1.024 200 V CB -1.171 30.655 31.823 0.005 0.000 0.648 200 V HN 0.607 nan 8.190 nan 0.000 0.447 201 A N 0.029 122.871 122.820 0.037 0.000 1.933 201 A HA -0.123 4.175 4.320 -0.037 0.000 0.218 201 A C 2.328 179.929 177.584 0.028 0.000 1.175 201 A CA 1.961 54.020 52.037 0.037 0.000 0.628 201 A CB -0.744 18.275 19.000 0.031 0.000 0.814 201 A HN 0.606 nan 8.150 nan 0.000 0.444 202 A N -1.014 121.818 122.820 0.021 0.000 2.172 202 A HA 0.125 4.423 4.320 -0.037 0.000 0.216 202 A C 1.733 179.328 177.584 0.019 0.000 1.154 202 A CA 1.560 53.603 52.037 0.011 0.000 0.701 202 A CB -0.299 18.705 19.000 0.007 0.000 0.789 202 A HN 0.411 nan 8.150 nan 0.000 0.465 203 S N -0.378 115.354 115.700 0.053 0.000 2.749 203 S HA 0.112 4.560 4.470 -0.037 0.000 0.246 203 S C 0.667 175.388 174.600 0.202 0.000 1.023 203 S CA 0.151 58.429 58.200 0.129 0.000 1.012 203 S CB -0.042 63.238 63.200 0.134 0.000 0.942 203 S HN 0.739 nan 8.310 nan 0.000 0.531 204 T N 0.410 115.025 114.554 0.102 0.000 2.734 204 T HA 0.281 4.609 4.350 -0.037 0.000 0.314 204 T C 1.437 176.096 174.700 -0.068 0.000 1.057 204 T CA -0.384 61.736 62.100 0.034 0.000 1.047 204 T CB 0.249 69.122 68.868 0.008 0.000 0.991 204 T HN 0.061 nan 8.240 nan 0.000 0.540 205 L N 0.453 121.583 121.223 -0.155 0.000 2.042 205 L HA -0.144 4.174 4.340 -0.037 0.000 0.210 205 L C 3.324 180.142 176.870 -0.087 0.000 1.076 205 L CA 1.802 56.545 54.840 -0.162 0.000 0.749 205 L CB -0.836 41.119 42.059 -0.174 0.000 0.893 205 L HN 0.761 nan 8.230 nan 0.000 0.432 206 E N -0.747 119.413 120.200 -0.066 0.000 2.051 206 E HA -0.153 4.175 4.350 -0.037 0.000 0.192 206 E C 2.255 178.825 176.600 -0.049 0.000 0.991 206 E CA 0.933 57.303 56.400 -0.050 0.000 0.799 206 E CB -0.378 29.299 29.700 -0.039 0.000 0.748 206 E HN 0.424 nan 8.360 nan 0.000 0.449 207 R N -0.036 120.438 120.500 -0.043 0.000 2.091 207 R HA 0.049 4.367 4.340 -0.037 0.000 0.238 207 R C 2.461 178.715 176.300 -0.078 0.000 1.136 207 R CA 1.506 57.576 56.100 -0.049 0.000 0.959 207 R CB -0.695 29.588 30.300 -0.028 0.000 0.856 207 R HN 0.404 nan 8.270 nan 0.000 0.437 208 M N -0.103 119.457 119.600 -0.068 0.000 2.254 208 M HA -0.059 4.399 4.480 -0.037 0.000 0.265 208 M C 2.229 178.465 176.300 -0.107 0.000 1.066 208 M CA 1.347 56.590 55.300 -0.095 0.000 1.123 208 M CB -0.272 32.320 32.600 -0.013 0.000 1.388 208 M HN 0.061 nan 8.290 nan 0.000 0.425 209 R N 0.487 120.951 120.500 -0.059 0.000 2.081 209 R HA -0.149 4.169 4.340 -0.037 0.000 0.235 209 R C 1.947 178.204 176.300 -0.070 0.000 1.131 209 R CA 1.460 57.537 56.100 -0.038 0.000 0.960 209 R CB -0.313 29.971 30.300 -0.028 0.000 0.856 209 R HN 0.499 nan 8.270 nan 0.000 0.436 210 E N 0.770 120.918 120.200 -0.086 0.000 2.106 210 E HA -0.183 4.145 4.350 -0.037 0.000 0.192 210 E C 2.039 178.550 176.600 -0.149 0.000 0.984 210 E CA 0.841 57.186 56.400 -0.093 0.000 0.806 210 E CB -0.117 29.537 29.700 -0.077 0.000 0.750 210 E HN 0.246 nan 8.360 nan 0.000 0.458 211 L N 1.230 122.320 121.223 -0.221 0.000 2.083 211 L HA -0.228 4.091 4.340 -0.037 0.000 0.209 211 L C 2.466 179.029 176.870 -0.512 0.000 1.083 211 L CA 1.574 56.191 54.840 -0.372 0.000 0.752 211 L CB -0.051 41.726 42.059 -0.470 0.000 0.899 211 L HN 0.108 nan 8.230 nan 0.000 0.433 212 E N -0.524 119.428 120.200 -0.414 0.000 2.031 212 E HA -0.240 4.088 4.350 -0.037 0.000 0.193 212 E C 2.248 178.812 176.600 -0.059 0.000 0.994 212 E CA 1.847 58.118 56.400 -0.215 0.000 0.800 212 E CB 0.091 29.841 29.700 0.084 0.000 0.752 212 E HN 0.256 nan 8.360 nan 0.000 0.447 213 K N 0.197 120.566 120.400 -0.051 0.000 2.009 213 K HA -0.183 4.115 4.320 -0.037 0.000 0.210 213 K C 2.281 178.859 176.600 -0.037 0.000 1.049 213 K CA 1.632 57.907 56.287 -0.021 0.000 0.929 213 K CB -0.740 31.744 32.500 -0.025 0.000 0.714 213 K HN 0.298 nan 8.250 nan 0.000 0.440 214 R N 0.702 121.155 120.500 -0.079 0.000 2.096 214 R HA -0.153 4.165 4.340 -0.037 0.000 0.240 214 R C 2.546 178.808 176.300 -0.063 0.000 1.139 214 R CA 2.176 58.231 56.100 -0.075 0.000 0.952 214 R CB -0.542 29.697 30.300 -0.101 0.000 0.854 214 R HN 0.304 nan 8.270 nan 0.000 0.436 215 S N -0.243 115.391 115.700 -0.109 0.000 2.383 215 S HA -0.172 4.277 4.470 -0.037 0.000 0.229 215 S C 1.893 176.536 174.600 0.072 0.000 1.030 215 S CA 1.490 59.672 58.200 -0.029 0.000 1.002 215 S CB -0.135 63.012 63.200 -0.088 0.000 0.829 215 S HN 0.408 nan 8.310 nan 0.000 0.467 216 E N 0.859 121.103 120.200 0.073 0.000 2.150 216 E HA -0.090 4.238 4.350 -0.037 0.000 0.193 216 E C 2.028 178.656 176.600 0.047 0.000 0.985 216 E CA 0.875 57.325 56.400 0.083 0.000 0.814 216 E CB -0.317 29.433 29.700 0.085 0.000 0.752 216 E HN 0.739 nan 8.360 nan 0.000 0.466 217 Q N -0.634 119.181 119.800 0.025 0.000 2.435 217 Q HA 0.042 4.360 4.340 -0.037 0.000 0.207 217 Q C 1.975 177.984 176.000 0.015 0.000 0.956 217 Q CA 0.881 56.693 55.803 0.015 0.000 0.917 217 Q CB 0.177 28.916 28.738 0.002 0.000 0.997 217 Q HN 0.413 nan 8.270 nan 0.000 0.497 218 Q N -0.925 118.887 119.800 0.019 0.000 2.245 218 Q HA 0.189 4.507 4.340 -0.037 0.000 0.236 218 Q C 0.618 176.638 176.000 0.034 0.000 0.842 218 Q CA 0.263 56.078 55.803 0.019 0.000 0.945 218 Q CB 1.229 29.973 28.738 0.009 0.000 1.122 218 Q HN 0.406 nan 8.270 nan 0.000 0.506 219 G N 1.452 110.282 108.800 0.051 0.000 2.283 219 G HA2 -0.291 3.647 3.960 -0.037 0.000 0.280 219 G HA3 -0.291 3.647 3.960 -0.037 0.000 0.280 219 G C 0.538 175.486 174.900 0.080 0.000 1.029 219 G CA 0.118 45.259 45.100 0.067 0.000 0.840 219 G HN 0.484 nan 8.290 nan 0.000 0.505 220 G N -0.359 108.492 108.800 0.086 0.000 3.324 220 G HA2 0.584 4.522 3.960 -0.037 0.000 0.232 220 G HA3 0.584 4.522 3.960 -0.037 0.000 0.232 220 G C 1.134 176.125 174.900 0.152 0.000 1.213 220 G CA 1.313 46.463 45.100 0.084 0.000 1.637 220 G HN 1.995 nan 8.290 nan 0.000 0.572 221 G N -1.444 107.451 108.800 0.158 0.000 2.434 221 G HA2 0.323 4.261 3.960 -0.037 0.000 0.671 221 G HA3 0.323 4.261 3.960 -0.037 0.000 0.671 221 G C -0.634 174.353 174.900 0.146 0.000 1.280 221 G CA -0.076 45.121 45.100 0.161 0.000 0.975 221 G HN 1.181 nan 8.290 nan 0.000 0.510 222 S N -0.463 115.181 115.700 -0.094 0.000 2.541 222 S HA 0.797 5.245 4.470 -0.037 0.000 0.271 222 S C -1.751 172.340 174.600 -0.847 0.000 1.133 222 S CA -0.170 57.784 58.200 -0.410 0.000 0.876 222 S CB 2.201 65.277 63.200 -0.207 0.000 1.105 222 S HN 0.638 nan 8.310 nan 0.000 0.470 223 P HA 0.225 nan 4.420 nan 0.000 0.229 223 P C 0.639 177.442 177.300 -0.828 0.000 1.160 223 P CA 0.818 62.936 63.100 -1.636 0.000 0.777 223 P CB -0.225 30.093 31.700 -2.304 0.000 0.814 241 P HA 0.211 nan 4.420 nan 0.000 0.271 241 P C -0.452 176.872 177.300 0.038 0.000 1.216 241 P CA -0.400 62.701 63.100 0.001 0.000 0.776 241 P CB 0.902 32.589 31.700 -0.022 0.000 0.881 242 Q N 1.639 121.459 119.800 0.034 0.000 2.304 242 Q HA 0.130 4.448 4.340 -0.037 0.000 0.260 242 Q C -0.029 176.033 176.000 0.104 0.000 0.965 242 Q CA -0.381 55.474 55.803 0.086 0.000 0.898 242 Q CB 0.502 29.273 28.738 0.055 0.000 1.196 242 Q HN 0.453 nan 8.270 nan 0.000 0.402 243 F N 3.569 123.559 119.950 0.066 0.000 2.163 243 F HA 0.014 4.518 4.527 -0.038 0.000 0.297 243 F C 0.458 176.304 175.800 0.077 0.000 1.094 243 F CA 0.459 58.493 58.000 0.057 0.000 1.290 243 F CB 0.592 39.626 39.000 0.057 0.000 1.017 243 F HN 0.387 nan 8.300 nan 0.000 0.483 244 V N 2.071 122.147 119.914 0.270 0.000 2.372 244 V HA 0.345 4.443 4.120 -0.037 0.000 0.261 244 V C 0.856 176.943 176.094 -0.011 0.000 1.055 244 V CA 0.185 62.556 62.300 0.118 0.000 0.930 244 V CB -0.075 31.847 31.823 0.166 0.000 1.031 244 V HN 0.384 nan 8.190 nan 0.000 0.479 245 G N 3.283 112.025 108.800 -0.096 0.000 3.227 245 G HA2 0.290 4.228 3.960 -0.037 0.000 0.171 245 G HA3 0.290 4.228 3.960 -0.037 0.000 0.171 245 G C 0.516 175.363 174.900 -0.089 0.000 1.463 245 G CA -0.080 44.962 45.100 -0.098 0.000 1.016 245 G HN 0.552 nan 8.290 nan 0.000 0.594 246 E N -0.620 119.527 120.200 -0.088 0.000 2.447 246 E HA 0.211 4.539 4.350 -0.037 0.000 0.204 246 E C 1.322 177.891 176.600 -0.053 0.000 0.977 246 E CA 0.382 56.739 56.400 -0.072 0.000 0.950 246 E CB 0.648 30.311 29.700 -0.062 0.000 0.975 246 E HN 0.749 nan 8.360 nan 0.000 0.496 247 G N 3.054 111.832 108.800 -0.036 0.000 2.221 247 G HA2 -0.326 3.612 3.960 -0.037 0.000 0.265 247 G HA3 -0.326 3.612 3.960 -0.037 0.000 0.265 247 G C 0.076 175.049 174.900 0.121 0.000 1.041 247 G CA 0.394 45.540 45.100 0.076 0.000 0.807 247 G HN 0.121 nan 8.290 nan 0.000 0.502 248 R N -1.446 119.083 120.500 0.047 0.000 2.861 248 R HA 0.340 4.658 4.340 -0.037 0.000 0.268 248 R C 0.008 176.402 176.300 0.157 0.000 1.027 248 R CA 0.103 56.246 56.100 0.071 0.000 1.163 248 R CB 0.357 30.658 30.300 0.002 0.000 1.060 248 R HN 0.369 nan 8.270 nan 0.000 0.483 249 Y N 0.538 120.854 120.300 0.026 0.000 2.409 249 Y HA 0.100 4.628 4.550 -0.037 0.000 0.343 249 Y C -0.345 175.569 175.900 0.023 0.000 0.973 249 Y CA -1.255 56.872 58.100 0.046 0.000 1.064 249 Y CB 1.312 39.821 38.460 0.082 0.000 1.207 249 Y HN 0.832 nan 8.280 nan 0.000 0.452 250 D N 2.783 122.740 120.400 -0.737 0.000 2.708 250 D HA -0.237 4.381 4.640 -0.037 0.000 0.236 250 D C -0.785 175.337 176.300 -0.296 0.000 1.146 250 D CA 1.074 54.673 54.000 -0.668 0.000 0.662 250 D CB -0.420 39.824 40.800 -0.926 0.000 1.059 250 D HN 0.774 nan 8.370 nan 0.000 0.428 251 Q N 0.282 119.951 119.800 -0.217 0.000 2.330 251 Q HA 0.198 4.516 4.340 -0.037 0.000 0.279 251 Q C 0.472 176.405 176.000 -0.113 0.000 1.024 251 Q CA 0.171 55.901 55.803 -0.122 0.000 0.900 251 Q CB 1.104 29.786 28.738 -0.093 0.000 1.221 251 Q HN 0.292 nan 8.270 nan 0.000 0.396 252 S N 1.952 117.629 115.700 -0.037 0.000 2.579 252 S HA 0.105 4.553 4.470 -0.037 0.000 0.275 252 S C 0.558 175.161 174.600 0.006 0.000 1.345 252 S CA -0.364 57.825 58.200 -0.019 0.000 1.031 252 S CB 0.340 63.560 63.200 0.034 0.000 0.892 252 S HN 0.611 nan 8.310 nan 0.000 0.529 253 L N 3.750 124.896 121.223 -0.129 0.000 2.728 253 L HA 0.173 4.491 4.340 -0.037 0.000 0.238 253 L C 2.056 178.707 176.870 -0.365 0.000 1.143 253 L CA -0.117 54.527 54.840 -0.326 0.000 0.937 253 L CB -0.130 41.709 42.059 -0.366 0.000 1.225 253 L HN 0.587 nan 8.230 nan 0.000 0.507 254 S N 1.179 116.805 115.700 -0.124 0.000 2.383 254 S HA -0.213 4.235 4.470 -0.037 0.000 0.229 254 S C 1.844 176.395 174.600 -0.081 0.000 1.030 254 S CA 1.819 59.974 58.200 -0.074 0.000 1.002 254 S CB -0.262 62.945 63.200 0.011 0.000 0.829 254 S HN 0.638 nan 8.310 nan 0.000 0.467 255 F N 1.551 121.475 119.950 -0.044 0.000 2.202 255 F HA -0.016 4.489 4.527 -0.036 0.000 0.301 255 F C 1.580 177.359 175.800 -0.035 0.000 1.082 255 F CA 0.886 58.862 58.000 -0.039 0.000 1.313 255 F CB -0.887 38.084 39.000 -0.047 0.000 1.024 255 F HN 0.062 nan 8.300 nan 0.000 0.495 256 L N 0.703 121.366 121.223 -0.934 0.000 2.362 256 L HA 0.262 4.580 4.340 -0.037 0.000 0.219 256 L C 1.087 177.812 176.870 -0.243 0.000 1.134 256 L CA 0.684 55.187 54.840 -0.563 0.000 0.807 256 L CB -1.149 40.517 42.059 -0.655 0.000 0.927 256 L HN 0.565 nan 8.230 nan 0.000 0.447 257 G N -1.088 107.595 108.800 -0.194 0.000 2.379 257 G HA2 -0.083 3.855 3.960 -0.037 0.000 0.609 257 G HA3 -0.083 3.855 3.960 -0.037 0.000 0.609 257 G C -0.068 174.778 174.900 -0.090 0.000 1.484 257 G CA -0.748 44.292 45.100 -0.100 0.000 0.921 257 G HN -0.185 nan 8.290 nan 0.000 0.658 258 E N 0.281 120.451 120.200 -0.050 0.000 2.152 258 E HA -0.092 4.236 4.350 -0.037 0.000 0.192 258 E C 2.294 178.876 176.600 -0.030 0.000 0.983 258 E CA 1.609 57.989 56.400 -0.034 0.000 0.818 258 E CB -0.047 29.645 29.700 -0.014 0.000 0.758 258 E HN 0.724 nan 8.360 nan 0.000 0.467 259 D N 0.366 120.746 120.400 -0.033 0.000 2.149 259 D HA -0.178 4.440 4.640 -0.037 0.000 0.198 259 D C 2.065 178.344 176.300 -0.035 0.000 0.990 259 D CA 0.840 54.823 54.000 -0.029 0.000 0.839 259 D CB -0.659 40.123 40.800 -0.030 0.000 0.948 259 D HN 0.252 nan 8.370 nan 0.000 0.460 260 I N 0.340 120.876 120.570 -0.056 0.000 2.233 260 I HA -0.191 3.957 4.170 -0.037 0.000 0.243 260 I C 2.582 178.674 176.117 -0.043 0.000 1.093 260 I CA 1.144 62.405 61.300 -0.064 0.000 1.380 260 I CB -0.195 37.738 38.000 -0.112 0.000 1.067 260 I HN -0.014 nan 8.210 nan 0.000 0.413 261 E N 0.858 121.020 120.200 -0.064 0.000 2.085 261 E HA -0.252 4.076 4.350 -0.037 0.000 0.194 261 E C 2.193 178.817 176.600 0.040 0.000 0.994 261 E CA 1.982 58.367 56.400 -0.024 0.000 0.801 261 E CB -0.227 29.447 29.700 -0.042 0.000 0.743 261 E HN 0.253 nan 8.360 nan 0.000 0.453 262 S N -0.410 115.299 115.700 0.016 0.000 2.368 262 S HA -0.149 4.299 4.470 -0.037 0.000 0.224 262 S C 1.460 176.064 174.600 0.006 0.000 1.029 262 S CA 1.430 59.644 58.200 0.023 0.000 0.988 262 S CB -0.508 62.700 63.200 0.014 0.000 0.838 262 S HN 0.340 nan 8.310 nan 0.000 0.462 263 D N -0.311 120.087 120.400 -0.003 0.000 2.144 263 D HA -0.080 4.538 4.640 -0.037 0.000 0.199 263 D C 1.527 177.795 176.300 -0.053 0.000 0.984 263 D CA 1.030 55.013 54.000 -0.030 0.000 0.834 263 D CB -0.406 40.376 40.800 -0.029 0.000 0.955 263 D HN 0.620 nan 8.370 nan 0.000 0.465 264 Y N 1.482 121.712 120.300 -0.117 0.000 2.200 264 Y HA -0.164 4.364 4.550 -0.036 0.000 0.290 264 Y C 2.353 178.149 175.900 -0.174 0.000 1.137 264 Y CA 1.546 59.560 58.100 -0.142 0.000 1.163 264 Y CB 0.025 38.414 38.460 -0.118 0.000 0.988 264 Y HN -0.065 nan 8.280 nan 0.000 0.518 265 Q N 0.006 119.741 119.800 -0.108 0.000 2.124 265 Q HA -0.264 4.054 4.340 -0.037 0.000 0.202 265 Q C 2.172 177.846 176.000 -0.544 0.000 0.977 265 Q CA 1.778 57.388 55.803 -0.321 0.000 0.850 265 Q CB -0.212 28.483 28.738 -0.071 0.000 0.901 265 Q HN 0.640 nan 8.270 nan 0.000 0.429 266 E N 0.935 120.988 120.200 -0.245 0.000 2.118 266 E HA -0.199 4.129 4.350 -0.037 0.000 0.195 266 E C 1.975 178.443 176.600 -0.221 0.000 0.992 266 E CA 0.672 56.984 56.400 -0.145 0.000 0.804 266 E CB -0.041 29.615 29.700 -0.073 0.000 0.741 266 E HN 0.322 nan 8.360 nan 0.000 0.458 267 L N 0.485 121.492 121.223 -0.360 0.000 2.079 267 L HA -0.209 4.109 4.340 -0.037 0.000 0.210 267 L C 2.445 179.167 176.870 -0.246 0.000 1.081 267 L CA 0.924 55.520 54.840 -0.405 0.000 0.752 267 L CB -0.300 41.259 42.059 -0.833 0.000 0.896 267 L HN 0.319 nan 8.230 nan 0.000 0.433 268 L N -1.620 119.389 121.223 -0.357 0.000 2.313 268 L HA -0.154 4.164 4.340 -0.037 0.000 0.214 268 L C 1.757 178.618 176.870 -0.014 0.000 1.119 268 L CA 0.881 55.627 54.840 -0.156 0.000 0.809 268 L CB -0.488 41.405 42.059 -0.276 0.000 0.933 268 L HN 0.373 nan 8.230 nan 0.000 0.449 269 H N -1.061 118.015 119.070 0.011 0.000 2.551 269 H HA 0.184 4.718 4.556 -0.036 0.000 0.271 269 H C 1.375 176.712 175.328 0.014 0.000 0.984 269 H CA -0.175 55.884 56.048 0.018 0.000 1.164 269 H CB 0.468 30.234 29.762 0.007 0.000 1.437 269 H HN 0.276 nan 8.280 nan 0.000 0.550 270 G N 0.505 109.368 108.800 0.106 0.000 2.543 270 G HA2 0.054 3.993 3.960 -0.037 0.000 0.267 270 G HA3 0.054 3.993 3.960 -0.037 0.000 0.267 270 G C -0.003 174.931 174.900 0.057 0.000 1.406 270 G CA -0.246 44.893 45.100 0.064 0.000 1.048 270 G HN 0.359 nan 8.290 nan 0.000 0.548 271 D N -1.312 119.108 120.400 0.033 0.000 2.623 271 D HA 0.147 4.766 4.640 -0.037 0.000 0.252 271 D C 1.028 177.333 176.300 0.008 0.000 1.294 271 D CA -0.175 53.835 54.000 0.016 0.000 0.824 271 D CB -0.165 40.636 40.800 0.002 0.000 1.070 271 D HN 0.341 nan 8.370 nan 0.000 0.487 272 S N -1.369 114.351 115.700 0.034 0.000 2.634 272 S HA 0.440 4.888 4.470 -0.037 0.000 0.261 272 S C 1.738 176.361 174.600 0.037 0.000 1.271 272 S CA -0.023 58.204 58.200 0.045 0.000 0.985 272 S CB 1.253 64.502 63.200 0.082 0.000 0.968 272 S HN 0.122 nan 8.310 nan 0.000 0.568 273 G N -0.121 108.704 108.800 0.041 0.000 2.432 273 G HA2 -0.143 3.795 3.960 -0.037 0.000 0.219 273 G HA3 -0.143 3.795 3.960 -0.037 0.000 0.219 273 G C 1.026 175.980 174.900 0.089 0.000 1.135 273 G CA 0.589 45.678 45.100 -0.018 0.000 0.767 273 G HN 0.661 nan 8.290 nan 0.000 0.550 274 F N 2.251 122.272 119.950 0.119 0.000 2.102 274 F HA 0.086 4.591 4.527 -0.037 0.000 0.298 274 F C 2.824 178.795 175.800 0.285 0.000 1.105 274 F CA 1.279 59.453 58.000 0.289 0.000 1.239 274 F CB -0.327 38.812 39.000 0.231 0.000 0.991 274 F HN 0.220 nan 8.300 nan 0.000 0.474 275 A N 0.177 123.250 122.820 0.423 0.000 1.902 275 A HA -0.174 4.124 4.320 -0.037 0.000 0.217 275 A C 2.102 179.783 177.584 0.161 0.000 1.181 275 A CA 1.740 53.945 52.037 0.280 0.000 0.623 275 A CB -1.307 17.786 19.000 0.156 0.000 0.818 275 A HN 0.497 nan 8.150 nan 0.000 0.443 276 L N -1.376 119.851 121.223 0.006 0.000 1.989 276 L HA -0.162 4.156 4.340 -0.037 0.000 0.211 276 L C 2.263 179.051 176.870 -0.136 0.000 1.071 276 L CA 2.117 56.860 54.840 -0.162 0.000 0.749 276 L CB -0.997 40.827 42.059 -0.393 0.000 0.890 276 L HN 0.438 nan 8.230 nan 0.000 0.431 277 Y N -0.105 120.227 120.300 0.054 0.000 2.314 277 Y HA 0.065 4.593 4.550 -0.036 0.000 0.293 277 Y C 2.565 178.705 175.900 0.400 0.000 1.129 277 Y CA 0.810 58.957 58.100 0.079 0.000 1.201 277 Y CB -1.271 36.990 38.460 -0.331 0.000 0.999 277 Y HN 0.309 nan 8.280 nan 0.000 0.541 278 A N 0.445 123.641 122.820 0.627 0.000 1.877 278 A HA -0.233 4.065 4.320 -0.037 0.000 0.216 278 A C 2.204 180.013 177.584 0.374 0.000 1.186 278 A CA 1.952 54.376 52.037 0.645 0.000 0.620 278 A CB -0.527 18.790 19.000 0.529 0.000 0.822 278 A HN 0.399 nan 8.150 nan 0.000 0.443 279 K N -0.798 119.744 120.400 0.237 0.000 2.026 279 K HA -0.206 4.092 4.320 -0.037 0.000 0.208 279 K C 2.423 179.044 176.600 0.035 0.000 1.048 279 K CA 1.653 58.014 56.287 0.124 0.000 0.929 279 K CB -0.218 32.328 32.500 0.076 0.000 0.713 279 K HN 0.664 nan 8.250 nan 0.000 0.439 280 Q N -0.034 119.762 119.800 -0.007 0.000 2.096 280 Q HA -0.189 4.129 4.340 -0.037 0.000 0.204 280 Q C 0.810 176.583 176.000 -0.377 0.000 0.982 280 Q CA 1.654 57.334 55.803 -0.204 0.000 0.850 280 Q CB 0.053 28.634 28.738 -0.262 0.000 0.901 280 Q HN 0.403 nan 8.270 nan 0.000 0.422 281 Y N -0.982 119.279 120.300 -0.065 0.000 2.532 281 Y HA 0.315 4.843 4.550 -0.036 0.000 0.283 281 Y C 1.050 176.559 175.900 -0.651 0.000 1.181 281 Y CA 0.287 58.190 58.100 -0.328 0.000 1.256 281 Y CB 0.793 39.065 38.460 -0.314 0.000 1.112 281 Y HN 0.274 nan 8.280 nan 0.000 0.521 282 G N -0.385 108.291 108.800 -0.207 0.000 2.198 282 G HA2 -0.345 3.593 3.960 -0.037 0.000 0.257 282 G HA3 -0.345 3.593 3.960 -0.037 0.000 0.257 282 G C 0.017 174.992 174.900 0.125 0.000 1.042 282 G CA 0.350 45.424 45.100 -0.043 0.000 0.791 282 G HN 0.447 nan 8.290 nan 0.000 0.502 283 Y N -1.199 119.283 120.300 0.305 0.000 2.467 283 Y HA 0.567 5.095 4.550 -0.037 0.000 0.250 283 Y C 2.156 178.185 175.900 0.216 0.000 1.155 283 Y CA -0.387 57.869 58.100 0.260 0.000 1.249 283 Y CB 0.076 38.687 38.460 0.252 0.000 1.146 283 Y HN 0.475 nan 8.280 nan 0.000 0.524 284 A N -0.064 122.949 122.820 0.321 0.000 2.337 284 A HA 0.546 4.844 4.320 -0.037 0.000 0.227 284 A C 1.495 179.220 177.584 0.235 0.000 1.259 284 A CA 0.556 52.751 52.037 0.263 0.000 0.870 284 A CB -0.952 18.187 19.000 0.233 0.000 0.927 284 A HN 0.464 nan 8.150 nan 0.000 0.497 285 G N 0.000 108.934 108.800 0.223 0.000 5.446 285 G HA2 0.000 3.938 3.960 -0.037 0.000 0.244 285 G HA3 0.000 3.938 3.960 -0.037 0.000 0.244 285 G CA 0.000 45.212 45.100 0.186 0.000 0.502 285 G HN 0.000 nan 8.290 nan 0.000 0.925