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 1kd0_1_B DATA FIRST_RESID 2 DATA SEQUENCE KIVDVLCTPG LTGFYFDDQR AIKKGAGHDG FTYTGSTVTE GFTQVRQKGE DATA SEQUENCE SISVLLVLED GQVAHGDCAA VQYSGAGGRD PLFLAKDFIP VIEKEIAPKL DATA SEQUENCE IGREITNFKP XAEEFDKXTV NGNRLHTAIR YGITQAILDA VAKTRKVTXA DATA SEQUENCE EVIRDEYNPG AEINAVPVFA QSGDDRYDNV DKXIIKEADV LPHALINNVE DATA SEQUENCE EKLGLKGEKL LEYVKWLRDR IIKLRVREDY APIFHIDVYG TIGAAFDVDI DATA SEQUENCE KAXADYIQTL AEAAKPFHLR IEGPXDVEDR QKQXEAXRDL RAELDGRGVD DATA SEQUENCE AELVADEWCN TVEDVKFFTD NKAGHXVQIK TPDLGGVNNI ADAIXYCKAN DATA SEQUENCE GXGAYCGGTC NETNRSAEVT TNIGXACGAR QVLAKPGXGV DEGXXIVKNE DATA SEQUENCE XNRVLALVGR RK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.608 176.600 0.014 0.000 0.988 2 K CA 0.000 56.298 56.287 0.018 0.000 0.838 2 K CB 0.000 32.511 32.500 0.018 0.000 1.064 3 I N 2.407 122.985 120.570 0.013 0.000 2.441 3 I HA 0.026 4.196 4.170 -0.000 0.000 0.287 3 I C 1.393 177.516 176.117 0.009 0.000 1.049 3 I CA -0.168 61.135 61.300 0.006 0.000 1.381 3 I CB 1.082 39.079 38.000 -0.004 0.000 1.409 3 I HN 0.520 nan 8.210 nan 0.000 0.523 4 V N 0.496 120.414 119.914 0.007 0.000 3.621 4 V HA 0.398 4.518 4.120 -0.000 0.000 0.263 4 V C 0.091 176.189 176.094 0.007 0.000 1.272 4 V CA 0.464 62.769 62.300 0.008 0.000 1.080 4 V CB 0.345 32.172 31.823 0.007 0.000 0.816 4 V HN 0.765 nan 8.190 nan 0.000 0.451 5 D N -1.127 119.276 120.400 0.004 0.000 2.648 5 D HA 0.578 5.217 4.640 -0.000 0.000 0.244 5 D C -1.657 174.643 176.300 -0.001 0.000 1.244 5 D CA -0.093 53.909 54.000 0.003 0.000 0.772 5 D CB 2.708 43.509 40.800 0.001 0.000 1.379 5 D HN -0.023 nan 8.370 nan 0.000 0.428 6 V N 2.369 122.284 119.914 0.002 0.000 2.577 6 V HA 0.584 4.704 4.120 -0.000 0.000 0.303 6 V C -0.428 175.669 176.094 0.004 0.000 1.042 6 V CA -0.620 61.680 62.300 0.000 0.000 0.872 6 V CB 1.635 33.459 31.823 0.002 0.000 0.998 6 V HN 0.422 nan 8.190 nan 0.000 0.423 7 L N 3.577 124.801 121.223 0.002 0.000 2.381 7 L HA 0.735 5.075 4.340 -0.000 0.000 0.268 7 L C -0.942 175.932 176.870 0.008 0.000 0.997 7 L CA -0.358 54.482 54.840 0.000 0.000 0.818 7 L CB 2.306 44.358 42.059 -0.011 0.000 1.310 7 L HN 0.565 nan 8.230 nan 0.000 0.416 8 C N 1.001 120.308 119.300 0.012 0.000 2.498 8 C HA 0.817 5.277 4.460 -0.000 0.000 0.316 8 C C 0.168 175.164 174.990 0.011 0.000 1.209 8 C CA -0.529 58.503 59.018 0.023 0.000 1.518 8 C CB 1.664 29.425 27.740 0.036 0.000 2.147 8 C HN 0.863 nan 8.230 nan 0.000 0.483 9 T N 1.137 115.699 114.554 0.013 0.000 2.916 9 T HA 0.655 5.005 4.350 -0.000 0.000 0.298 9 T C -3.095 171.611 174.700 0.011 0.000 1.031 9 T CA -1.523 60.577 62.100 0.001 0.000 0.993 9 T CB 1.847 70.705 68.868 -0.017 0.000 1.045 9 T HN 0.411 nan 8.240 nan 0.000 0.454 10 P HA 0.570 nan 4.420 nan 0.000 0.274 10 P C 0.139 177.440 177.300 0.002 0.000 1.237 10 P CA 0.128 63.226 63.100 -0.003 0.000 0.793 10 P CB 0.957 32.645 31.700 -0.020 0.000 0.977 11 G N 0.117 108.922 108.800 0.008 0.000 2.663 11 G HA2 0.557 4.516 3.960 -0.000 0.000 0.299 11 G HA3 0.557 4.516 3.960 -0.000 0.000 0.299 11 G C -1.437 173.452 174.900 -0.017 0.000 1.372 11 G CA -0.771 44.330 45.100 0.002 0.000 0.781 11 G HN 0.407 nan 8.290 nan 0.000 0.491 12 L N -0.286 120.916 121.223 -0.034 0.000 2.397 12 L HA 0.824 5.164 4.340 -0.000 0.000 0.266 12 L C 1.043 177.869 176.870 -0.073 0.000 1.040 12 L CA -0.660 54.132 54.840 -0.079 0.000 0.800 12 L CB 2.099 44.108 42.059 -0.083 0.000 1.324 12 L HN 0.892 nan 8.230 nan 0.000 0.469 13 T N -4.078 110.401 114.554 -0.126 0.000 2.778 13 T HA 0.337 4.686 4.350 -0.000 0.000 0.293 13 T C 0.619 175.263 174.700 -0.093 0.000 1.144 13 T CA -0.094 61.947 62.100 -0.098 0.000 1.010 13 T CB 1.234 70.017 68.868 -0.141 0.000 1.325 13 T HN 0.606 nan 8.240 nan 0.000 0.515 14 G N -0.972 107.808 108.800 -0.034 0.000 2.679 14 G HA2 0.357 4.316 3.960 -0.000 0.000 0.212 14 G HA3 0.357 4.316 3.960 -0.000 0.000 0.212 14 G C -0.080 174.899 174.900 0.132 0.000 1.137 14 G CA 0.357 45.470 45.100 0.022 0.000 0.787 14 G HN 0.507 nan 8.290 nan 0.000 0.534 15 F N -1.954 117.859 119.950 -0.228 0.000 3.918 15 F HA 0.647 5.173 4.527 -0.001 0.000 0.324 15 F C -1.551 173.822 175.800 -0.711 0.000 1.247 15 F CA -2.025 55.823 58.000 -0.253 0.000 0.926 15 F CB 0.663 39.669 39.000 0.010 0.000 1.731 15 F HN -0.123 nan 8.300 nan 0.000 0.512 16 Y N 0.268 120.386 120.300 -0.304 0.000 2.536 16 Y HA 0.507 5.057 4.550 -0.000 0.000 0.347 16 Y C -0.999 174.885 175.900 -0.027 0.000 1.000 16 Y CA -1.269 56.667 58.100 -0.274 0.000 1.051 16 Y CB 1.391 39.608 38.460 -0.406 0.000 1.259 16 Y HN 0.133 nan 8.280 nan 0.000 0.468 17 F N 2.354 122.435 119.950 0.218 0.000 2.424 17 F HA 0.279 4.806 4.527 -0.000 0.000 0.356 17 F C -0.213 175.879 175.800 0.486 0.000 1.110 17 F CA -0.319 57.870 58.000 0.315 0.000 1.161 17 F CB 0.691 39.816 39.000 0.208 0.000 1.115 17 F HN 0.374 nan 8.300 nan 0.000 0.507 18 D N 2.258 123.042 120.400 0.640 0.000 2.375 18 D HA 0.074 4.713 4.640 -0.000 0.000 0.247 18 D C -0.815 175.543 176.300 0.097 0.000 1.061 18 D CA -0.488 53.743 54.000 0.384 0.000 0.834 18 D CB 1.712 42.739 40.800 0.378 0.000 1.247 18 D HN 0.360 nan 8.370 nan 0.000 0.489 19 D N 1.772 121.860 120.400 -0.520 0.000 2.455 19 D HA -0.042 4.597 4.640 -0.000 0.000 0.234 19 D C 1.018 177.020 176.300 -0.498 0.000 1.224 19 D CA 0.188 53.627 54.000 -0.935 0.000 0.999 19 D CB 0.551 40.657 40.800 -1.155 0.000 1.072 19 D HN 0.349 nan 8.370 nan 0.000 0.514 20 Q N 3.514 123.084 119.800 -0.384 0.000 2.135 20 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 20 Q C 1.626 177.393 176.000 -0.388 0.000 0.981 20 Q CA 1.172 56.666 55.803 -0.515 0.000 0.856 20 Q CB 0.302 28.571 28.738 -0.782 0.000 0.902 20 Q HN 0.432 nan 8.270 nan 0.000 0.425 21 R N -0.384 119.931 120.500 -0.310 0.000 2.073 21 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 21 R C 2.322 178.482 176.300 -0.233 0.000 1.134 21 R CA 1.208 57.171 56.100 -0.229 0.000 0.952 21 R CB -0.366 29.831 30.300 -0.172 0.000 0.850 21 R HN 0.281 nan 8.270 nan 0.000 0.433 22 A N 1.126 123.776 122.820 -0.283 0.000 1.930 22 A HA -0.113 4.206 4.320 -0.000 0.000 0.217 22 A C 2.146 179.559 177.584 -0.286 0.000 1.175 22 A CA 1.130 53.010 52.037 -0.260 0.000 0.627 22 A CB -0.413 18.418 19.000 -0.282 0.000 0.815 22 A HN 0.172 nan 8.150 nan 0.000 0.443 23 I N -0.472 119.869 120.570 -0.382 0.000 2.252 23 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 23 I C 2.344 178.316 176.117 -0.242 0.000 1.102 23 I CA 1.456 62.515 61.300 -0.402 0.000 1.385 23 I CB -0.247 37.438 38.000 -0.526 0.000 1.064 23 I HN 0.254 nan 8.210 nan 0.000 0.414 24 K N 0.756 121.021 120.400 -0.225 0.000 2.209 24 K HA -0.181 4.139 4.320 -0.000 0.000 0.204 24 K C 1.988 178.515 176.600 -0.121 0.000 1.048 24 K CA 1.083 57.277 56.287 -0.155 0.000 0.940 24 K CB -0.104 32.303 32.500 -0.154 0.000 0.729 24 K HN 0.192 nan 8.250 nan 0.000 0.451 25 K N -0.624 119.697 120.400 -0.132 0.000 2.439 25 K HA -0.057 4.263 4.320 -0.000 0.000 0.197 25 K C 0.784 177.334 176.600 -0.084 0.000 1.041 25 K CA 0.735 56.963 56.287 -0.098 0.000 0.970 25 K CB 0.427 32.869 32.500 -0.095 0.000 0.773 25 K HN 0.377 nan 8.250 nan 0.000 0.479 26 G N -0.543 108.198 108.800 -0.097 0.000 2.173 26 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.142 26 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.142 26 G C -0.014 174.837 174.900 -0.083 0.000 1.019 26 G CA -0.319 44.738 45.100 -0.072 0.000 0.699 26 G HN 0.367 nan 8.290 nan 0.000 0.495 27 A N 0.440 123.186 122.820 -0.123 0.000 2.591 27 A HA 0.501 4.821 4.320 -0.000 0.000 0.244 27 A C 1.358 178.881 177.584 -0.101 0.000 1.031 27 A CA 1.657 53.627 52.037 -0.112 0.000 0.767 27 A CB 0.103 18.980 19.000 -0.205 0.000 0.942 27 A HN 1.795 nan 8.150 nan 0.000 0.514 28 G N 1.237 109.989 108.800 -0.081 0.000 2.532 28 G HA2 0.549 4.509 3.960 -0.000 0.000 0.291 28 G HA3 0.549 4.509 3.960 -0.000 0.000 0.291 28 G C -0.261 174.497 174.900 -0.236 0.000 1.349 28 G CA -0.545 44.480 45.100 -0.125 0.000 1.038 28 G HN 0.850 nan 8.290 nan 0.000 0.518 29 H N -0.577 118.484 119.070 -0.015 0.000 2.569 29 H HA 0.431 4.987 4.556 -0.001 0.000 0.357 29 H C -1.317 173.960 175.328 -0.084 0.000 1.153 29 H CA -0.384 55.593 56.048 -0.118 0.000 1.193 29 H CB 2.668 32.339 29.762 -0.151 0.000 1.602 29 H HN 0.443 nan 8.280 nan 0.000 0.523 30 D N 1.372 121.778 120.400 0.009 0.000 2.337 30 D HA 0.259 4.899 4.640 -0.000 0.000 0.238 30 D C 0.881 177.178 176.300 -0.006 0.000 1.331 30 D CA 0.524 54.527 54.000 0.005 0.000 0.967 30 D CB 0.407 41.209 40.800 0.004 0.000 1.382 30 D HN 0.978 nan 8.370 nan 0.000 0.549 31 G N 2.661 111.464 108.800 0.004 0.000 2.583 31 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.292 31 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.292 31 G C 0.821 175.740 174.900 0.032 0.000 1.203 31 G CA 0.299 45.413 45.100 0.024 0.000 0.987 31 G HN 0.470 nan 8.290 nan 0.000 0.554 32 F N 3.410 123.285 119.950 -0.125 0.000 2.748 32 F HA 0.299 4.826 4.527 -0.000 0.000 0.299 32 F C 2.158 177.803 175.800 -0.258 0.000 1.154 32 F CA 1.735 59.620 58.000 -0.191 0.000 1.446 32 F CB -0.227 38.656 39.000 -0.194 0.000 1.112 32 F HN 0.762 nan 8.300 nan 0.000 0.584 33 T N -2.345 112.112 114.554 -0.161 0.000 2.912 33 T HA 0.356 4.706 4.350 -0.000 0.000 0.280 33 T C -0.777 173.769 174.700 -0.257 0.000 0.989 33 T CA -0.352 61.643 62.100 -0.174 0.000 0.995 33 T CB 1.220 70.073 68.868 -0.025 0.000 1.077 33 T HN 0.016 nan 8.240 nan 0.000 0.531 34 Y N 0.243 120.478 120.300 -0.108 0.000 2.446 34 Y HA 0.520 5.069 4.550 -0.001 0.000 0.338 34 Y C 1.217 177.062 175.900 -0.091 0.000 1.055 34 Y CA -0.760 57.256 58.100 -0.139 0.000 1.101 34 Y CB 2.164 40.523 38.460 -0.168 0.000 1.221 34 Y HN 1.007 nan 8.280 nan 0.000 0.460 35 T N -0.540 114.053 114.554 0.065 0.000 2.944 35 T HA 0.842 5.191 4.350 -0.000 0.000 0.284 35 T C 0.284 174.989 174.700 0.009 0.000 1.010 35 T CA -0.088 62.028 62.100 0.027 0.000 1.025 35 T CB 1.421 70.294 68.868 0.008 0.000 1.079 35 T HN 1.340 nan 8.240 nan 0.000 0.516 36 G N 0.737 109.538 108.800 0.001 0.000 2.661 36 G HA2 0.081 4.041 3.960 -0.000 0.000 0.685 36 G HA3 0.081 4.041 3.960 -0.000 0.000 0.685 36 G C -0.351 174.540 174.900 -0.015 0.000 1.298 36 G CA -0.538 44.553 45.100 -0.014 0.000 0.855 36 G HN 1.124 nan 8.290 nan 0.000 0.560 37 S N 0.106 115.793 115.700 -0.022 0.000 2.579 37 S HA 0.575 5.045 4.470 -0.000 0.000 0.275 37 S C 1.192 175.770 174.600 -0.038 0.000 1.345 37 S CA 0.365 58.554 58.200 -0.018 0.000 1.031 37 S CB 1.031 64.221 63.200 -0.017 0.000 0.892 37 S HN 1.639 nan 8.310 nan 0.000 0.529 38 T N -1.053 113.490 114.554 -0.019 0.000 2.828 38 T HA 0.404 4.753 4.350 -0.000 0.000 0.290 38 T C 0.768 175.436 174.700 -0.053 0.000 1.019 38 T CA -0.767 61.306 62.100 -0.045 0.000 1.031 38 T CB 0.667 69.557 68.868 0.036 0.000 1.001 38 T HN 0.275 nan 8.240 nan 0.000 0.531 39 V N -0.123 119.733 119.914 -0.096 0.000 3.473 39 V HA 0.179 4.299 4.120 -0.000 0.000 0.253 39 V C 1.044 177.117 176.094 -0.035 0.000 1.340 39 V CA 0.277 62.534 62.300 -0.072 0.000 1.103 39 V CB 0.568 32.324 31.823 -0.111 0.000 0.881 39 V HN 1.019 nan 8.190 nan 0.000 0.451 40 T N 1.538 116.073 114.554 -0.033 0.000 2.837 40 T HA 0.300 4.649 4.350 -0.000 0.000 0.285 40 T C -0.059 174.771 174.700 0.216 0.000 0.984 40 T CA -0.230 61.917 62.100 0.078 0.000 1.049 40 T CB 1.194 70.099 68.868 0.062 0.000 0.947 40 T HN 0.316 nan 8.240 nan 0.000 0.472 41 E N 1.137 121.425 120.200 0.147 0.000 2.502 41 E HA 0.212 4.561 4.350 -0.000 0.000 0.261 41 E C 1.314 177.991 176.600 0.129 0.000 0.974 41 E CA 1.056 57.526 56.400 0.117 0.000 0.936 41 E CB 0.203 29.945 29.700 0.070 0.000 0.926 41 E HN 0.986 nan 8.360 nan 0.000 0.459 42 G N 3.235 112.077 108.800 0.071 0.000 2.299 42 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.237 42 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.237 42 G C 0.076 174.944 174.900 -0.054 0.000 1.027 42 G CA -0.213 44.875 45.100 -0.021 0.000 0.619 42 G HN 0.472 nan 8.290 nan 0.000 0.513 43 F N 2.126 122.081 119.950 0.009 0.000 2.529 43 F HA 0.432 4.958 4.527 -0.000 0.000 0.365 43 F C 1.990 177.806 175.800 0.027 0.000 1.102 43 F CA 1.236 59.252 58.000 0.027 0.000 1.271 43 F CB 1.454 40.470 39.000 0.026 0.000 1.120 43 F HN 0.120 nan 8.300 nan 0.000 0.579 44 T N -1.197 113.478 114.554 0.202 0.000 2.985 44 T HA 0.254 4.604 4.350 -0.000 0.000 0.254 44 T C 0.256 175.046 174.700 0.149 0.000 1.021 44 T CA -0.096 62.086 62.100 0.137 0.000 0.957 44 T CB 0.148 69.063 68.868 0.078 0.000 1.047 44 T HN 0.559 nan 8.240 nan 0.000 0.511 45 Q N -0.155 119.776 119.800 0.219 0.000 2.416 45 Q HA 0.530 4.870 4.340 -0.000 0.000 0.281 45 Q C 0.352 176.490 176.000 0.230 0.000 1.067 45 Q CA -0.736 55.178 55.803 0.184 0.000 0.809 45 Q CB 2.871 31.714 28.738 0.175 0.000 1.418 45 Q HN -0.118 nan 8.270 nan 0.000 0.411 46 V N 0.460 120.439 119.914 0.109 0.000 2.407 46 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 46 V C 0.821 176.970 176.094 0.092 0.000 1.055 46 V CA 1.761 64.055 62.300 -0.010 0.000 1.049 46 V CB -0.336 31.438 31.823 -0.083 0.000 0.662 46 V HN 0.586 nan 8.190 nan 0.000 0.455 47 R N 1.007 121.632 120.500 0.208 0.000 2.480 47 R HA 0.487 4.827 4.340 -0.000 0.000 0.306 47 R C -0.665 175.810 176.300 0.291 0.000 0.958 47 R CA -0.468 55.787 56.100 0.258 0.000 0.861 47 R CB 1.210 31.597 30.300 0.145 0.000 1.171 47 R HN 0.559 nan 8.270 nan 0.000 0.445 48 Q N 3.028 123.065 119.800 0.396 0.000 2.495 48 Q HA 0.308 4.648 4.340 -0.000 0.000 0.287 48 Q C -1.320 174.866 176.000 0.310 0.000 1.078 48 Q CA -1.365 54.640 55.803 0.337 0.000 0.793 48 Q CB 1.771 30.678 28.738 0.282 0.000 1.459 48 Q HN 0.608 nan 8.270 nan 0.000 0.422 49 K N 0.197 120.692 120.400 0.158 0.000 2.524 49 K HA 0.218 4.538 4.320 -0.000 0.000 0.279 49 K C 0.212 176.623 176.600 -0.316 0.000 0.993 49 K CA 0.363 56.584 56.287 -0.109 0.000 1.030 49 K CB -0.058 32.383 32.500 -0.097 0.000 0.891 49 K HN 0.694 nan 8.250 nan 0.000 0.488 50 G N 2.633 111.036 108.800 -0.662 0.000 2.527 50 G HA2 0.145 4.105 3.960 -0.000 0.000 0.248 50 G HA3 0.145 4.105 3.960 -0.000 0.000 0.248 50 G C -0.859 173.651 174.900 -0.650 0.000 1.231 50 G CA -0.643 43.763 45.100 -1.156 0.000 0.838 50 G HN 0.774 nan 8.290 nan 0.000 0.570 51 E N -0.710 119.168 120.200 -0.537 0.000 2.336 51 E HA 0.581 4.931 4.350 -0.000 0.000 0.267 51 E C -0.536 176.146 176.600 0.136 0.000 0.906 51 E CA -0.763 55.603 56.400 -0.057 0.000 0.781 51 E CB 2.239 32.000 29.700 0.102 0.000 1.261 51 E HN 0.592 nan 8.360 nan 0.000 0.436 52 S N 0.587 116.366 115.700 0.132 0.000 2.661 52 S HA 0.715 5.184 4.470 -0.000 0.000 0.285 52 S C -0.696 174.020 174.600 0.193 0.000 1.138 52 S CA -0.842 57.504 58.200 0.243 0.000 0.855 52 S CB 0.993 64.279 63.200 0.143 0.000 1.136 52 S HN 0.416 nan 8.310 nan 0.000 0.484 53 I N 1.461 122.190 120.570 0.264 0.000 2.447 53 I HA 0.352 4.522 4.170 -0.000 0.000 0.287 53 I C -0.408 175.801 176.117 0.153 0.000 1.023 53 I CA -0.553 60.849 61.300 0.170 0.000 1.083 53 I CB 2.224 40.339 38.000 0.191 0.000 1.245 53 I HN 0.563 nan 8.210 nan 0.000 0.434 54 S N 4.874 120.641 115.700 0.112 0.000 2.499 54 S HA 0.397 4.867 4.470 -0.000 0.000 0.275 54 S C -0.118 174.537 174.600 0.092 0.000 1.257 54 S CA -0.514 57.761 58.200 0.125 0.000 1.050 54 S CB 1.077 64.308 63.200 0.051 0.000 0.937 54 S HN 0.314 nan 8.310 nan 0.000 0.490 55 V N 5.864 125.850 119.914 0.121 0.000 2.384 55 V HA 0.438 4.558 4.120 -0.000 0.000 0.287 55 V C -0.349 175.794 176.094 0.080 0.000 1.020 55 V CA -0.551 61.795 62.300 0.078 0.000 0.850 55 V CB 0.999 32.860 31.823 0.063 0.000 0.987 55 V HN 0.705 nan 8.190 nan 0.000 0.436 56 L N 6.189 127.431 121.223 0.032 0.000 2.341 56 L HA 0.622 4.961 4.340 -0.000 0.000 0.278 56 L C -0.807 176.066 176.870 0.005 0.000 1.005 56 L CA -0.546 54.303 54.840 0.015 0.000 0.818 56 L CB 1.927 43.969 42.059 -0.028 0.000 1.259 56 L HN 0.427 nan 8.230 nan 0.000 0.418 57 L N 4.418 125.645 121.223 0.007 0.000 2.318 57 L HA 0.440 4.780 4.340 -0.000 0.000 0.277 57 L C -0.377 176.492 176.870 -0.001 0.000 1.008 57 L CA -0.786 54.051 54.840 -0.005 0.000 0.846 57 L CB 1.745 43.794 42.059 -0.017 0.000 1.220 57 L HN 0.284 nan 8.230 nan 0.000 0.423 58 V N 4.735 124.647 119.914 -0.003 0.000 2.455 58 V HA 0.218 4.338 4.120 -0.000 0.000 0.273 58 V C 0.618 176.713 176.094 0.001 0.000 1.045 58 V CA -0.247 62.053 62.300 -0.001 0.000 0.976 58 V CB 1.026 32.847 31.823 -0.003 0.000 0.993 58 V HN 0.511 nan 8.190 nan 0.000 0.475 59 L N 3.444 124.669 121.223 0.004 0.000 2.421 59 L HA 0.338 4.677 4.340 -0.000 0.000 0.263 59 L C 1.744 178.618 176.870 0.006 0.000 1.122 59 L CA -0.289 54.554 54.840 0.006 0.000 0.804 59 L CB 0.657 42.721 42.059 0.009 0.000 1.150 59 L HN 0.750 nan 8.230 nan 0.000 0.457 60 E N 1.281 121.486 120.200 0.008 0.000 2.171 60 E HA -0.275 4.075 4.350 -0.000 0.000 0.197 60 E C 1.081 177.685 176.600 0.007 0.000 0.997 60 E CA 1.852 58.257 56.400 0.008 0.000 0.810 60 E CB 0.119 29.825 29.700 0.010 0.000 0.738 60 E HN 0.843 nan 8.360 nan 0.000 0.467 61 D N -1.291 119.113 120.400 0.007 0.000 2.349 61 D HA 0.027 4.667 4.640 -0.000 0.000 0.224 61 D C 1.347 177.650 176.300 0.004 0.000 1.029 61 D CA 0.903 54.906 54.000 0.006 0.000 0.879 61 D CB 0.418 41.222 40.800 0.007 0.000 0.906 61 D HN 0.393 nan 8.370 nan 0.000 0.528 62 G N -0.216 108.586 108.800 0.004 0.000 2.232 62 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.226 62 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.226 62 G C 0.213 175.114 174.900 0.001 0.000 0.996 62 G CA -0.022 45.079 45.100 0.002 0.000 0.626 62 G HN 0.451 nan 8.290 nan 0.000 0.509 63 Q N -0.048 119.755 119.800 0.004 0.000 2.432 63 Q HA 0.463 4.803 4.340 -0.000 0.000 0.264 63 Q C -0.166 175.837 176.000 0.005 0.000 1.035 63 Q CA 0.391 56.197 55.803 0.005 0.000 0.908 63 Q CB 1.639 30.381 28.738 0.008 0.000 1.280 63 Q HN 0.269 nan 8.270 nan 0.000 0.455 64 V N 1.518 121.436 119.914 0.008 0.000 2.376 64 V HA 0.462 4.582 4.120 -0.000 0.000 0.287 64 V C -0.356 175.756 176.094 0.030 0.000 1.015 64 V CA -0.775 61.530 62.300 0.010 0.000 0.834 64 V CB 1.261 33.082 31.823 -0.004 0.000 1.001 64 V HN 0.837 nan 8.190 nan 0.000 0.428 65 A N 3.732 126.572 122.820 0.033 0.000 2.354 65 A HA 0.674 4.993 4.320 -0.000 0.000 0.269 65 A C -0.278 177.368 177.584 0.104 0.000 1.109 65 A CA -0.258 51.808 52.037 0.049 0.000 0.800 65 A CB 0.307 19.322 19.000 0.024 0.000 1.045 65 A HN 1.057 nan 8.150 nan 0.000 0.489 66 H N 0.865 119.917 119.070 -0.029 0.000 2.934 66 H HA 0.546 5.102 4.556 -0.001 0.000 0.340 66 H C -0.338 174.963 175.328 -0.045 0.000 1.008 66 H CA -0.305 55.725 56.048 -0.031 0.000 1.317 66 H CB 1.412 31.158 29.762 -0.027 0.000 1.670 66 H HN 0.889 nan 8.280 nan 0.000 0.516 67 G N 2.994 111.810 108.800 0.027 0.000 2.533 67 G HA2 0.333 4.293 3.960 -0.000 0.000 0.304 67 G HA3 0.333 4.293 3.960 -0.000 0.000 0.304 67 G C -1.410 173.470 174.900 -0.033 0.000 1.263 67 G CA -0.637 44.382 45.100 -0.135 0.000 0.964 67 G HN 0.602 nan 8.290 nan 0.000 0.479 68 D N -0.096 120.233 120.400 -0.117 0.000 2.481 68 D HA 0.342 4.981 4.640 -0.000 0.000 0.246 68 D C -0.163 176.140 176.300 0.004 0.000 1.109 68 D CA -0.115 53.884 54.000 -0.001 0.000 0.845 68 D CB 1.503 42.310 40.800 0.011 0.000 1.160 68 D HN 0.338 nan 8.370 nan 0.000 0.534 69 C N 2.295 121.656 119.300 0.101 0.000 2.632 69 C HA 0.805 5.264 4.460 -0.000 0.000 0.415 69 C C 0.747 175.826 174.990 0.149 0.000 1.332 69 C CA -0.190 58.895 59.018 0.112 0.000 1.874 69 C CB -0.793 27.076 27.740 0.215 0.000 2.596 69 C HN 0.694 nan 8.230 nan 0.000 0.590 70 A N 2.131 124.976 122.820 0.041 0.000 2.610 70 A HA 0.944 5.264 4.320 -0.000 0.000 0.291 70 A C -1.037 176.477 177.584 -0.117 0.000 1.086 70 A CA -0.021 52.051 52.037 0.057 0.000 0.677 70 A CB 0.885 19.990 19.000 0.174 0.000 1.278 70 A HN 1.518 nan 8.150 nan 0.000 0.414 71 A N -0.199 122.636 122.820 0.025 0.000 2.479 71 A HA 0.857 5.177 4.320 -0.000 0.000 0.296 71 A C 0.225 177.895 177.584 0.143 0.000 1.121 71 A CA -0.014 52.045 52.037 0.038 0.000 0.743 71 A CB 0.596 19.676 19.000 0.132 0.000 1.323 71 A HN 2.371 nan 8.150 nan 0.000 0.415 72 V N -0.385 119.582 119.914 0.089 0.000 3.432 72 V HA 0.108 4.227 4.120 -0.000 0.000 0.304 72 V C 1.477 177.707 176.094 0.228 0.000 1.107 72 V CA 1.008 63.366 62.300 0.095 0.000 1.153 72 V CB 0.176 32.027 31.823 0.047 0.000 1.072 72 V HN 1.123 nan 8.190 nan 0.000 0.485 73 Q N 1.157 121.020 119.800 0.106 0.000 2.061 73 Q HA -0.180 4.159 4.340 -0.000 0.000 0.204 73 Q C 1.069 177.176 176.000 0.178 0.000 0.984 73 Q CA 2.166 58.032 55.803 0.106 0.000 0.846 73 Q CB -0.216 28.422 28.738 -0.166 0.000 0.902 73 Q HN 0.890 nan 8.270 nan 0.000 0.421 74 Y N 1.255 121.710 120.300 0.258 0.000 2.955 74 Y HA 0.200 4.750 4.550 -0.000 0.000 0.386 74 Y C 0.326 176.335 175.900 0.181 0.000 1.069 74 Y CA -0.978 57.241 58.100 0.199 0.000 1.764 74 Y CB 0.343 38.864 38.460 0.102 0.000 1.646 74 Y HN 0.010 nan 8.280 nan 0.000 0.486 75 S N 0.480 116.387 115.700 0.344 0.000 2.552 75 S HA 0.233 4.703 4.470 -0.000 0.000 0.289 75 S C 1.364 176.063 174.600 0.166 0.000 1.304 75 S CA 0.998 59.284 58.200 0.143 0.000 1.063 75 S CB 0.209 63.324 63.200 -0.141 0.000 0.848 75 S HN 0.973 nan 8.310 nan 0.000 0.499 76 G N 2.733 111.601 108.800 0.112 0.000 2.184 76 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.264 76 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.264 76 G C 0.409 175.384 174.900 0.125 0.000 0.975 76 G CA 0.348 45.526 45.100 0.129 0.000 0.642 76 G HN 1.399 nan 8.290 nan 0.000 0.536 77 A N 0.331 123.223 122.820 0.120 0.000 2.346 77 A HA 0.672 4.991 4.320 -0.000 0.000 0.255 77 A C 1.467 179.054 177.584 0.004 0.000 1.113 77 A CA 0.798 52.860 52.037 0.041 0.000 0.798 77 A CB -0.126 18.892 19.000 0.030 0.000 1.073 77 A HN 1.916 nan 8.150 nan 0.000 0.502 78 G N -1.289 107.491 108.800 -0.033 0.000 2.178 78 G HA2 0.472 4.432 3.960 -0.000 0.000 0.244 78 G HA3 0.472 4.432 3.960 -0.000 0.000 0.244 78 G C 1.250 176.125 174.900 -0.041 0.000 1.213 78 G CA 0.592 45.669 45.100 -0.038 0.000 0.912 78 G HN 2.360 nan 8.290 nan 0.000 0.474 79 G N 2.029 110.809 108.800 -0.035 0.000 2.176 79 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.253 79 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.253 79 G C 0.616 175.486 174.900 -0.049 0.000 0.979 79 G CA 0.535 45.610 45.100 -0.042 0.000 0.641 79 G HN 0.878 nan 8.290 nan 0.000 0.530 80 R N 0.358 120.834 120.500 -0.040 0.000 2.787 80 R HA 0.476 4.816 4.340 -0.000 0.000 0.271 80 R C -0.648 175.597 176.300 -0.092 0.000 0.993 80 R CA -0.993 55.069 56.100 -0.063 0.000 0.993 80 R CB 0.830 31.118 30.300 -0.019 0.000 1.155 80 R HN 0.120 nan 8.270 nan 0.000 0.486 81 D N 2.078 122.351 120.400 -0.211 0.000 2.362 81 D HA 0.092 4.732 4.640 -0.000 0.000 0.238 81 D C -2.102 174.138 176.300 -0.100 0.000 1.212 81 D CA -1.156 52.656 54.000 -0.315 0.000 0.902 81 D CB 0.127 40.339 40.800 -0.979 0.000 1.180 81 D HN 0.111 nan 8.370 nan 0.000 0.445 82 P HA -0.012 nan 4.420 nan 0.000 0.269 82 P C -0.041 177.401 177.300 0.237 0.000 1.217 82 P CA -0.612 62.599 63.100 0.184 0.000 0.783 82 P CB 0.366 32.242 31.700 0.292 0.000 0.898 83 L N 2.803 124.060 121.223 0.056 0.000 2.678 83 L HA -0.043 4.297 4.340 -0.000 0.000 0.285 83 L C -0.294 176.529 176.870 -0.078 0.000 1.233 83 L CA 0.500 55.212 54.840 -0.214 0.000 0.920 83 L CB -1.190 40.617 42.059 -0.421 0.000 1.176 83 L HN 0.208 nan 8.230 nan 0.000 0.495 84 F N 6.777 126.466 119.950 -0.435 0.000 2.605 84 F HA 0.355 4.881 4.527 -0.001 0.000 0.352 84 F C -0.326 175.511 175.800 0.062 0.000 1.236 84 F CA -0.633 57.243 58.000 -0.206 0.000 1.267 84 F CB -0.224 38.639 39.000 -0.229 0.000 1.632 84 F HN 0.323 nan 8.300 nan 0.000 0.639 85 L N 4.528 125.672 121.223 -0.132 0.000 2.305 85 L HA 0.348 4.688 4.340 -0.000 0.000 0.281 85 L C 1.500 178.215 176.870 -0.259 0.000 1.085 85 L CA -0.385 54.378 54.840 -0.129 0.000 0.813 85 L CB 1.303 43.299 42.059 -0.104 0.000 1.157 85 L HN 0.560 nan 8.230 nan 0.000 0.436 86 A N 4.288 126.960 122.820 -0.247 0.000 1.908 86 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 86 A C 2.161 179.646 177.584 -0.165 0.000 1.181 86 A CA 1.959 53.856 52.037 -0.234 0.000 0.627 86 A CB -0.400 18.526 19.000 -0.124 0.000 0.818 86 A HN 0.935 nan 8.150 nan 0.000 0.445 87 K N -0.893 119.421 120.400 -0.143 0.000 2.209 87 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 87 K C 0.694 177.168 176.600 -0.210 0.000 1.048 87 K CA 1.668 57.873 56.287 -0.137 0.000 0.940 87 K CB -0.297 32.138 32.500 -0.107 0.000 0.729 87 K HN 0.268 nan 8.250 nan 0.000 0.451 88 D N -0.243 119.961 120.400 -0.326 0.000 2.289 88 D HA 0.001 4.641 4.640 -0.000 0.000 0.207 88 D C 1.076 176.870 176.300 -0.843 0.000 0.966 88 D CA 0.809 54.453 54.000 -0.593 0.000 0.868 88 D CB 0.081 40.395 40.800 -0.810 0.000 0.943 88 D HN 0.314 nan 8.370 nan 0.000 0.514 89 F N -0.286 119.562 119.950 -0.170 0.000 2.712 89 F HA 0.291 4.818 4.527 -0.001 0.000 0.297 89 F C 2.102 177.875 175.800 -0.045 0.000 1.114 89 F CA -0.309 57.629 58.000 -0.103 0.000 1.305 89 F CB 0.242 39.154 39.000 -0.146 0.000 1.086 89 F HN -0.192 nan 8.300 nan 0.000 0.599 90 I N 1.536 122.127 120.570 0.035 0.000 2.151 90 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 90 I C -0.600 175.535 176.117 0.031 0.000 1.080 90 I CA 1.708 63.029 61.300 0.035 0.000 1.339 90 I CB -1.555 36.443 38.000 -0.003 0.000 1.039 90 I HN 0.033 nan 8.210 nan 0.000 0.409 91 P HA -0.120 nan 4.420 nan 0.000 0.218 91 P C 1.923 179.239 177.300 0.028 0.000 1.148 91 P CA 1.136 64.232 63.100 -0.006 0.000 0.822 91 P CB 0.000 31.674 31.700 -0.045 0.000 0.784 92 V N -0.292 119.656 119.914 0.056 0.000 2.270 92 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 92 V C 2.376 178.541 176.094 0.117 0.000 1.043 92 V CA 1.701 64.064 62.300 0.105 0.000 1.014 92 V CB -1.080 30.861 31.823 0.197 0.000 0.645 92 V HN 0.023 nan 8.190 nan 0.000 0.447 93 I N -0.013 120.638 120.570 0.134 0.000 2.163 93 I HA -0.272 3.897 4.170 -0.000 0.000 0.243 93 I C 2.556 178.724 176.117 0.086 0.000 1.085 93 I CA 1.850 63.223 61.300 0.122 0.000 1.347 93 I CB -0.544 37.531 38.000 0.124 0.000 1.044 93 I HN 0.387 nan 8.210 nan 0.000 0.408 94 E N 0.867 121.106 120.200 0.064 0.000 2.077 94 E HA -0.232 4.117 4.350 -0.000 0.000 0.193 94 E C 2.155 178.782 176.600 0.045 0.000 0.989 94 E CA 1.189 57.616 56.400 0.045 0.000 0.800 94 E CB -0.078 29.640 29.700 0.029 0.000 0.746 94 E HN 0.492 nan 8.360 nan 0.000 0.452 95 K N 0.086 120.514 120.400 0.046 0.000 2.137 95 K HA -0.016 4.304 4.320 -0.000 0.000 0.202 95 K C 1.796 178.429 176.600 0.055 0.000 1.052 95 K CA 0.715 57.028 56.287 0.042 0.000 0.961 95 K CB 0.316 32.835 32.500 0.032 0.000 0.741 95 K HN 0.004 nan 8.250 nan 0.000 0.452 96 E N -0.142 120.101 120.200 0.073 0.000 2.447 96 E HA 0.131 4.480 4.350 -0.000 0.000 0.204 96 E C 1.734 178.402 176.600 0.113 0.000 0.977 96 E CA 0.406 56.856 56.400 0.083 0.000 0.950 96 E CB 0.731 30.483 29.700 0.086 0.000 0.975 96 E HN 0.269 nan 8.360 nan 0.000 0.496 97 I N 0.216 120.865 120.570 0.132 0.000 3.443 97 I HA 0.103 4.273 4.170 -0.000 0.000 0.277 97 I C 2.353 178.567 176.117 0.160 0.000 1.169 97 I CA 0.548 61.966 61.300 0.197 0.000 1.419 97 I CB -0.199 37.925 38.000 0.206 0.000 1.331 97 I HN -0.104 nan 8.210 nan 0.000 0.458 98 A N 2.478 125.356 122.820 0.098 0.000 1.884 98 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 98 A C -0.204 177.423 177.584 0.071 0.000 1.197 98 A CA 2.194 54.269 52.037 0.065 0.000 0.637 98 A CB -2.156 16.871 19.000 0.046 0.000 0.827 98 A HN 0.270 nan 8.150 nan 0.000 0.450 99 P HA -0.118 nan 4.420 nan 0.000 0.221 99 P C 0.937 178.290 177.300 0.089 0.000 1.145 99 P CA 1.093 64.233 63.100 0.067 0.000 0.795 99 P CB -0.008 31.726 31.700 0.055 0.000 0.775 100 K N -1.118 119.365 120.400 0.138 0.000 2.400 100 K HA 0.174 4.494 4.320 -0.000 0.000 0.194 100 K C 1.793 178.544 176.600 0.251 0.000 1.033 100 K CA 0.437 56.839 56.287 0.193 0.000 1.021 100 K CB -0.158 32.492 32.500 0.249 0.000 0.808 100 K HN 0.294 nan 8.250 nan 0.000 0.505 101 L N 0.253 121.572 121.223 0.159 0.000 2.316 101 L HA 0.194 4.534 4.340 -0.000 0.000 0.207 101 L C 0.916 177.810 176.870 0.041 0.000 1.070 101 L CA 0.043 54.918 54.840 0.058 0.000 0.820 101 L CB 0.088 42.111 42.059 -0.061 0.000 0.992 101 L HN -0.039 nan 8.230 nan 0.000 0.466 102 I N 0.914 121.509 120.570 0.041 0.000 2.598 102 I HA 0.063 4.233 4.170 -0.000 0.000 0.284 102 I C 1.285 177.423 176.117 0.036 0.000 1.140 102 I CA 0.859 62.177 61.300 0.030 0.000 1.420 102 I CB 0.434 38.450 38.000 0.027 0.000 1.387 102 I HN 0.393 nan 8.210 nan 0.000 0.553 103 G N 4.404 113.222 108.800 0.029 0.000 2.175 103 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.244 103 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.244 103 G C 0.332 175.253 174.900 0.035 0.000 0.982 103 G CA -0.459 44.659 45.100 0.029 0.000 0.641 103 G HN 0.535 nan 8.290 nan 0.000 0.527 104 R N 1.044 121.569 120.500 0.042 0.000 2.390 104 R HA 0.585 4.925 4.340 -0.000 0.000 0.291 104 R C 0.271 176.594 176.300 0.039 0.000 1.070 104 R CA -0.444 55.686 56.100 0.050 0.000 1.014 104 R CB 0.626 30.968 30.300 0.070 0.000 1.007 104 R HN 0.377 nan 8.270 nan 0.000 0.466 105 E N 2.744 122.968 120.200 0.040 0.000 2.313 105 E HA 0.167 4.516 4.350 -0.000 0.000 0.276 105 E C -0.649 175.975 176.600 0.039 0.000 1.031 105 E CA -0.227 56.193 56.400 0.034 0.000 0.857 105 E CB 0.512 30.230 29.700 0.030 0.000 1.040 105 E HN 0.501 nan 8.360 nan 0.000 0.408 106 I N 4.876 125.468 120.570 0.036 0.000 2.379 106 I HA 0.092 4.261 4.170 -0.000 0.000 0.290 106 I C 0.668 176.813 176.117 0.046 0.000 1.063 106 I CA 0.194 61.519 61.300 0.043 0.000 1.351 106 I CB 1.048 39.073 38.000 0.040 0.000 1.410 106 I HN 0.645 nan 8.210 nan 0.000 0.505 107 T N 4.640 119.226 114.554 0.053 0.000 3.160 107 T HA 0.272 4.622 4.350 -0.000 0.000 0.251 107 T C 0.403 175.144 174.700 0.067 0.000 1.088 107 T CA -0.606 61.524 62.100 0.050 0.000 1.119 107 T CB 0.224 69.118 68.868 0.044 0.000 2.590 107 T HN 0.396 nan 8.240 nan 0.000 0.482 108 N N 0.444 119.184 118.700 0.067 0.000 2.495 108 N HA 0.336 5.076 4.740 -0.000 0.000 0.280 108 N C 0.282 175.876 175.510 0.140 0.000 1.168 108 N CA -0.582 52.526 53.050 0.096 0.000 0.978 108 N CB 0.755 39.278 38.487 0.059 0.000 1.191 108 N HN 0.405 nan 8.380 nan 0.000 0.497 109 F N 1.708 121.693 119.950 0.058 0.000 2.146 109 F HA -0.016 4.511 4.527 0.000 0.000 0.298 109 F C 2.169 178.035 175.800 0.109 0.000 1.096 109 F CA 1.476 59.527 58.000 0.085 0.000 1.275 109 F CB 0.105 39.171 39.000 0.110 0.000 1.008 109 F HN 0.497 nan 8.300 nan 0.000 0.480 110 K N 0.644 120.995 120.400 -0.081 0.000 2.009 110 K HA -0.087 4.233 4.320 -0.000 0.000 0.210 110 K C -1.516 174.969 176.600 -0.191 0.000 1.049 110 K CA 0.796 56.976 56.287 -0.179 0.000 0.929 110 K CB -1.359 31.102 32.500 -0.065 0.000 0.714 110 K HN 0.214 nan 8.250 nan 0.000 0.440 114 E N 0.619 120.763 120.200 -0.092 0.000 2.077 114 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 114 E C 1.811 178.390 176.600 -0.035 0.000 0.989 114 E CA 1.362 57.741 56.400 -0.035 0.000 0.800 114 E CB -0.051 29.630 29.700 -0.032 0.000 0.746 114 E HN 0.753 nan 8.360 nan 0.000 0.452 115 E N 0.272 120.439 120.200 -0.056 0.000 2.051 115 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 115 E C 1.729 178.170 176.600 -0.265 0.000 0.991 115 E CA 1.064 57.364 56.400 -0.168 0.000 0.799 115 E CB -0.088 29.477 29.700 -0.225 0.000 0.748 115 E HN 0.196 nan 8.360 nan 0.000 0.449 116 F N 0.983 120.917 119.950 -0.026 0.000 2.259 116 F HA -0.046 4.481 4.527 0.000 0.000 0.298 116 F C 2.136 177.940 175.800 0.006 0.000 1.088 116 F CA 1.280 59.278 58.000 -0.004 0.000 1.358 116 F CB -0.182 38.819 39.000 0.001 0.000 1.040 116 F HN 0.133 nan 8.300 nan 0.000 0.505 117 D N -0.031 120.437 120.400 0.113 0.000 2.178 117 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 117 D C 0.743 177.063 176.300 0.033 0.000 0.980 117 D CA 1.160 55.206 54.000 0.077 0.000 0.842 117 D CB 0.139 40.975 40.800 0.059 0.000 0.948 117 D HN 0.145 nan 8.370 nan 0.000 0.472 121 V N 2.486 122.420 119.914 0.034 0.000 2.532 121 V HA 0.574 4.694 4.120 -0.000 0.000 0.294 121 V C -0.325 175.791 176.094 0.037 0.000 1.036 121 V CA -0.823 61.501 62.300 0.040 0.000 0.876 121 V CB 1.198 33.059 31.823 0.065 0.000 1.012 121 V HN 1.101 nan 8.190 nan 0.000 0.432 122 N N 3.878 122.593 118.700 0.026 0.000 2.758 122 N HA -0.191 4.549 4.740 -0.000 0.000 0.248 122 N C 1.212 176.734 175.510 0.020 0.000 1.076 122 N CA 1.697 54.760 53.050 0.022 0.000 0.696 122 N CB -1.057 37.447 38.487 0.028 0.000 0.979 122 N HN 1.594 nan 8.380 nan 0.000 0.550 123 G N -1.541 107.267 108.800 0.015 0.000 2.196 123 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.268 123 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.268 123 G C 0.017 174.925 174.900 0.014 0.000 0.975 123 G CA 0.714 45.821 45.100 0.011 0.000 0.648 123 G HN 0.563 nan 8.290 nan 0.000 0.538 124 N N -0.252 118.462 118.700 0.024 0.000 2.370 124 N HA 0.507 5.246 4.740 -0.000 0.000 0.303 124 N C 0.199 175.729 175.510 0.033 0.000 1.103 124 N CA -0.744 52.323 53.050 0.028 0.000 0.848 124 N CB 1.218 39.729 38.487 0.041 0.000 1.235 124 N HN 0.313 nan 8.380 nan 0.000 0.496 125 R N 0.664 121.179 120.500 0.025 0.000 2.694 125 R HA 0.284 4.624 4.340 -0.000 0.000 0.268 125 R C 0.074 176.405 176.300 0.051 0.000 1.061 125 R CA -0.356 55.760 56.100 0.026 0.000 1.133 125 R CB 0.535 30.840 30.300 0.008 0.000 1.020 125 R HN 0.441 nan 8.270 nan 0.000 0.475 126 L N 2.099 123.363 121.223 0.068 0.000 2.453 126 L HA 0.096 4.436 4.340 -0.000 0.000 0.261 126 L C 1.036 177.965 176.870 0.098 0.000 1.179 126 L CA -0.284 54.624 54.840 0.113 0.000 0.813 126 L CB 0.265 42.402 42.059 0.130 0.000 1.110 126 L HN 0.532 nan 8.230 nan 0.000 0.466 127 H N 1.139 120.206 119.070 -0.006 0.000 3.038 127 H HA -0.097 4.459 4.556 -0.000 0.000 0.338 127 H C 1.098 176.343 175.328 -0.138 0.000 1.041 127 H CA 0.775 56.750 56.048 -0.122 0.000 1.394 127 H CB 1.164 30.735 29.762 -0.317 0.000 1.357 127 H HN 0.844 nan 8.280 nan 0.000 0.600 128 T N 1.742 116.253 114.554 -0.071 0.000 2.685 128 T HA -0.232 4.117 4.350 -0.000 0.000 0.268 128 T C 2.083 176.774 174.700 -0.015 0.000 1.034 128 T CA 1.556 63.626 62.100 -0.050 0.000 1.149 128 T CB -0.507 68.268 68.868 -0.155 0.000 0.860 128 T HN 0.579 nan 8.240 nan 0.000 0.449 129 A N 1.196 124.010 122.820 -0.011 0.000 1.969 129 A HA 0.161 4.481 4.320 -0.000 0.000 0.218 129 A C 2.437 179.850 177.584 -0.285 0.000 1.169 129 A CA 1.290 53.039 52.037 -0.480 0.000 0.635 129 A CB -0.758 17.260 19.000 -1.637 0.000 0.810 129 A HN 0.629 nan 8.150 nan 0.000 0.445 130 I N -0.938 119.544 120.570 -0.146 0.000 2.202 130 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 130 I C 2.762 178.933 176.117 0.091 0.000 1.091 130 I CA 1.205 62.536 61.300 0.052 0.000 1.368 130 I CB -0.338 37.742 38.000 0.133 0.000 1.058 130 I HN 0.289 nan 8.210 nan 0.000 0.410 131 R N -0.323 120.235 120.500 0.098 0.000 2.081 131 R HA -0.230 4.110 4.340 -0.000 0.000 0.235 131 R C 2.401 178.795 176.300 0.155 0.000 1.131 131 R CA 1.687 57.861 56.100 0.123 0.000 0.960 131 R CB -0.650 29.712 30.300 0.102 0.000 0.856 131 R HN 0.306 nan 8.270 nan 0.000 0.436 132 Y N 0.985 121.272 120.300 -0.022 0.000 2.128 132 Y HA -0.166 4.384 4.550 0.000 0.000 0.284 132 Y C 2.317 178.209 175.900 -0.013 0.000 1.154 132 Y CA 1.634 59.717 58.100 -0.028 0.000 1.149 132 Y CB -0.725 37.689 38.460 -0.077 0.000 0.976 132 Y HN 0.052 nan 8.280 nan 0.000 0.505 133 G N -0.174 108.642 108.800 0.027 0.000 2.396 133 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.214 133 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.214 133 G C 1.612 176.496 174.900 -0.026 0.000 1.166 133 G CA 0.826 45.897 45.100 -0.048 0.000 0.793 133 G HN 0.327 nan 8.290 nan 0.000 0.533 134 I N 2.405 122.987 120.570 0.021 0.000 2.179 134 I HA -0.154 4.015 4.170 -0.000 0.000 0.242 134 I C 3.215 179.323 176.117 -0.015 0.000 1.088 134 I CA 2.063 63.357 61.300 -0.009 0.000 1.357 134 I CB -1.522 36.484 38.000 0.009 0.000 1.051 134 I HN 0.345 nan 8.210 nan 0.000 0.409 135 T N -1.029 113.550 114.554 0.043 0.000 2.788 135 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 135 T C 1.810 176.590 174.700 0.132 0.000 1.044 135 T CA 1.184 63.353 62.100 0.116 0.000 1.139 135 T CB -0.555 68.417 68.868 0.174 0.000 0.867 135 T HN 0.366 nan 8.240 nan 0.000 0.454 136 Q N 1.297 121.086 119.800 -0.018 0.000 2.045 136 Q HA -0.086 4.254 4.340 -0.000 0.000 0.206 136 Q C 2.868 178.835 176.000 -0.055 0.000 0.991 136 Q CA 1.813 57.557 55.803 -0.099 0.000 0.851 136 Q CB -0.630 27.966 28.738 -0.236 0.000 0.911 136 Q HN 0.741 nan 8.270 nan 0.000 0.418 137 A N 0.771 123.566 122.820 -0.043 0.000 1.908 137 A HA -0.208 4.111 4.320 -0.000 0.000 0.218 137 A C 2.051 179.640 177.584 0.008 0.000 1.181 137 A CA 1.419 53.444 52.037 -0.020 0.000 0.627 137 A CB -0.741 18.250 19.000 -0.016 0.000 0.818 137 A HN 0.350 nan 8.150 nan 0.000 0.445 138 I N -0.987 119.605 120.570 0.036 0.000 2.226 138 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 138 I C 2.437 178.680 176.117 0.211 0.000 1.100 138 I CA 1.142 62.497 61.300 0.091 0.000 1.374 138 I CB -0.342 37.704 38.000 0.077 0.000 1.057 138 I HN 0.381 nan 8.210 nan 0.000 0.413 139 L N 1.257 122.632 121.223 0.253 0.000 1.990 139 L HA -0.298 4.041 4.340 -0.000 0.000 0.213 139 L C 2.109 178.956 176.870 -0.038 0.000 1.072 139 L CA 2.180 57.023 54.840 0.004 0.000 0.755 139 L CB -0.955 40.927 42.059 -0.295 0.000 0.889 139 L HN 0.218 nan 8.230 nan 0.000 0.432 140 D N -0.791 119.586 120.400 -0.038 0.000 2.123 140 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 140 D C 2.095 178.396 176.300 0.002 0.000 0.992 140 D CA 1.467 55.447 54.000 -0.032 0.000 0.833 140 D CB -0.054 40.725 40.800 -0.034 0.000 0.954 140 D HN 0.479 nan 8.370 nan 0.000 0.455 141 A N -0.181 122.653 122.820 0.022 0.000 1.902 141 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 141 A C 2.582 180.190 177.584 0.039 0.000 1.181 141 A CA 1.687 53.741 52.037 0.029 0.000 0.623 141 A CB -0.816 18.200 19.000 0.026 0.000 0.818 141 A HN 0.203 nan 8.150 nan 0.000 0.443 142 V N -0.114 119.839 119.914 0.065 0.000 2.295 142 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 142 V C 3.066 179.183 176.094 0.039 0.000 1.049 142 V CA 1.992 64.338 62.300 0.076 0.000 1.024 142 V CB -1.296 30.613 31.823 0.143 0.000 0.648 142 V HN 0.619 nan 8.190 nan 0.000 0.447 143 A N -0.462 122.366 122.820 0.012 0.000 1.933 143 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 143 A C 2.303 179.888 177.584 0.003 0.000 1.175 143 A CA 2.026 54.060 52.037 -0.005 0.000 0.628 143 A CB -0.407 18.573 19.000 -0.033 0.000 0.814 143 A HN 0.550 nan 8.150 nan 0.000 0.444 144 K N -1.186 119.218 120.400 0.007 0.000 2.228 144 K HA -0.023 4.296 4.320 -0.000 0.000 0.202 144 K C 1.957 178.564 176.600 0.013 0.000 1.051 144 K CA 1.389 57.681 56.287 0.008 0.000 0.960 144 K CB -0.147 32.359 32.500 0.009 0.000 0.743 144 K HN 0.457 nan 8.250 nan 0.000 0.458 145 T N 0.840 115.405 114.554 0.018 0.000 2.812 145 T HA -0.051 4.299 4.350 -0.000 0.000 0.264 145 T C 1.660 176.372 174.700 0.019 0.000 1.042 145 T CA 1.004 63.116 62.100 0.020 0.000 1.140 145 T CB -0.008 68.877 68.868 0.028 0.000 0.870 145 T HN 0.186 nan 8.240 nan 0.000 0.445 146 R N 0.836 121.348 120.500 0.020 0.000 2.276 146 R HA 0.083 4.423 4.340 -0.000 0.000 0.203 146 R C 0.101 176.408 176.300 0.013 0.000 1.017 146 R CA 0.223 56.334 56.100 0.018 0.000 1.010 146 R CB 0.109 30.422 30.300 0.022 0.000 0.900 146 R HN 0.161 nan 8.270 nan 0.000 0.469 147 K N 0.082 120.487 120.400 0.010 0.000 3.150 147 K HA -0.132 4.187 4.320 -0.000 0.000 0.267 147 K C -0.165 176.438 176.600 0.004 0.000 1.028 147 K CA 1.037 57.328 56.287 0.006 0.000 0.753 147 K CB -2.568 29.936 32.500 0.007 0.000 1.288 147 K HN 0.300 nan 8.250 nan 0.000 0.473 148 V N -3.891 116.024 119.914 0.002 0.000 3.140 148 V HA 0.704 4.824 4.120 -0.000 0.000 0.311 148 V C 0.980 177.069 176.094 -0.010 0.000 1.234 148 V CA -0.318 61.981 62.300 -0.002 0.000 1.067 148 V CB 1.835 33.659 31.823 0.002 0.000 1.111 148 V HN 0.348 nan 8.190 nan 0.000 0.457 152 E N 0.491 120.679 120.200 -0.020 0.000 2.077 152 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 152 E C 1.836 178.439 176.600 0.005 0.000 0.989 152 E CA 1.632 58.030 56.400 -0.002 0.000 0.800 152 E CB -0.122 29.577 29.700 -0.001 0.000 0.746 152 E HN 0.408 nan 8.360 nan 0.000 0.452 153 V N 1.574 121.479 119.914 -0.014 0.000 2.255 153 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 153 V C 2.236 178.355 176.094 0.041 0.000 1.051 153 V CA 1.308 63.609 62.300 0.002 0.000 1.018 153 V CB -0.377 31.419 31.823 -0.044 0.000 0.641 153 V HN 0.315 nan 8.190 nan 0.000 0.445 154 I N -0.035 120.530 120.570 -0.008 0.000 2.226 154 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 154 I C 2.645 178.873 176.117 0.184 0.000 1.100 154 I CA 1.562 62.916 61.300 0.089 0.000 1.374 154 I CB -1.252 36.709 38.000 -0.065 0.000 1.057 154 I HN 0.345 nan 8.210 nan 0.000 0.413 155 R N 1.389 121.944 120.500 0.092 0.000 2.075 155 R HA -0.177 4.162 4.340 -0.000 0.000 0.232 155 R C 1.645 178.001 176.300 0.093 0.000 1.126 155 R CA 1.731 57.885 56.100 0.089 0.000 0.963 155 R CB -0.524 29.805 30.300 0.049 0.000 0.858 155 R HN 0.288 nan 8.270 nan 0.000 0.435 156 D N 0.788 121.233 120.400 0.074 0.000 2.123 156 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 156 D C 1.627 177.956 176.300 0.049 0.000 0.992 156 D CA 1.386 55.419 54.000 0.055 0.000 0.833 156 D CB -0.044 40.783 40.800 0.046 0.000 0.954 156 D HN 0.498 nan 8.370 nan 0.000 0.455 157 E N -1.594 118.652 120.200 0.077 0.000 2.400 157 E HA -0.012 4.338 4.350 -0.000 0.000 0.195 157 E C 0.935 177.397 176.600 -0.230 0.000 1.012 157 E CA 0.336 56.711 56.400 -0.041 0.000 0.875 157 E CB 0.352 30.064 29.700 0.020 0.000 0.859 157 E HN 0.396 nan 8.360 nan 0.000 0.498 158 Y N -1.026 119.318 120.300 0.072 0.000 2.441 158 Y HA 0.226 4.776 4.550 -0.001 0.000 0.266 158 Y C 0.912 176.845 175.900 0.055 0.000 1.093 158 Y CA -0.216 57.928 58.100 0.073 0.000 1.246 158 Y CB 0.918 39.429 38.460 0.085 0.000 1.262 158 Y HN -0.121 nan 8.280 nan 0.000 0.518 159 N N 0.730 119.536 118.700 0.177 0.000 2.646 159 N HA 0.230 4.970 4.740 -0.000 0.000 0.303 159 N C -3.254 172.300 175.510 0.072 0.000 1.921 159 N CA -2.167 50.950 53.050 0.113 0.000 0.872 159 N CB 0.653 39.205 38.487 0.107 0.000 1.327 159 N HN -0.137 nan 8.380 nan 0.000 0.492 160 P HA 0.214 nan 4.420 nan 0.000 0.268 160 P C 0.932 178.251 177.300 0.032 0.000 1.205 160 P CA 0.773 63.896 63.100 0.038 0.000 0.771 160 P CB 0.681 32.396 31.700 0.024 0.000 0.858 161 G N 1.031 109.848 108.800 0.027 0.000 2.199 161 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.254 161 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.254 161 G C 0.401 175.314 174.900 0.022 0.000 0.982 161 G CA 0.137 45.250 45.100 0.022 0.000 0.632 161 G HN 0.886 nan 8.290 nan 0.000 0.529 162 A N 0.146 122.983 122.820 0.028 0.000 2.322 162 A HA 0.657 4.977 4.320 -0.000 0.000 0.269 162 A C 0.390 177.988 177.584 0.023 0.000 1.094 162 A CA 0.047 52.099 52.037 0.026 0.000 0.807 162 A CB 0.378 19.398 19.000 0.034 0.000 1.047 162 A HN 0.490 nan 8.150 nan 0.000 0.487 163 E N 0.385 120.597 120.200 0.019 0.000 2.354 163 E HA 0.313 4.663 4.350 -0.000 0.000 0.269 163 E C -0.924 175.687 176.600 0.018 0.000 1.036 163 E CA 0.061 56.471 56.400 0.017 0.000 0.876 163 E CB 0.966 30.675 29.700 0.014 0.000 1.009 163 E HN 0.513 nan 8.360 nan 0.000 0.416 164 I N 3.647 124.227 120.570 0.016 0.000 2.297 164 I HA 0.178 4.348 4.170 -0.000 0.000 0.291 164 I C -0.079 176.046 176.117 0.014 0.000 1.033 164 I CA -0.429 60.880 61.300 0.015 0.000 1.253 164 I CB 0.364 38.371 38.000 0.011 0.000 1.396 164 I HN 0.359 nan 8.210 nan 0.000 0.476 165 N N 4.151 122.861 118.700 0.016 0.000 2.381 165 N HA 0.546 5.285 4.740 -0.000 0.000 0.294 165 N C -0.383 175.139 175.510 0.020 0.000 1.216 165 N CA -0.650 52.411 53.050 0.017 0.000 0.803 165 N CB 1.915 40.413 38.487 0.018 0.000 1.372 165 N HN 0.566 nan 8.380 nan 0.000 0.500 166 A N 0.351 123.183 122.820 0.021 0.000 2.587 166 A HA 0.213 4.533 4.320 -0.000 0.000 0.233 166 A C -0.036 177.567 177.584 0.032 0.000 1.049 166 A CA 0.254 52.307 52.037 0.026 0.000 0.754 166 A CB -0.076 18.941 19.000 0.028 0.000 0.977 166 A HN 0.350 nan 8.150 nan 0.000 0.509 167 V N 4.910 124.848 119.914 0.039 0.000 2.604 167 V HA 0.377 4.497 4.120 -0.000 0.000 0.305 167 V C -2.251 173.880 176.094 0.061 0.000 1.043 167 V CA -1.532 60.798 62.300 0.050 0.000 0.888 167 V CB 1.707 33.565 31.823 0.057 0.000 0.995 167 V HN 0.834 nan 8.190 nan 0.000 0.429 168 P HA 0.091 nan 4.420 nan 0.000 0.264 168 P C -0.649 176.711 177.300 0.099 0.000 1.193 168 P CA 0.163 63.309 63.100 0.076 0.000 0.763 168 P CB 0.372 32.110 31.700 0.063 0.000 0.810 169 V N 5.341 125.322 119.914 0.110 0.000 2.407 169 V HA 0.269 4.389 4.120 -0.000 0.000 0.278 169 V C -0.073 176.133 176.094 0.187 0.000 1.037 169 V CA -0.408 61.970 62.300 0.129 0.000 0.900 169 V CB 0.482 32.358 31.823 0.089 0.000 0.983 169 V HN 0.377 nan 8.190 nan 0.000 0.459 170 F N 5.181 125.125 119.950 -0.009 0.000 2.415 170 F HA 0.784 5.310 4.527 -0.001 0.000 0.348 170 F C 0.213 175.986 175.800 -0.045 0.000 1.119 170 F CA -1.362 56.601 58.000 -0.062 0.000 1.069 170 F CB 1.016 39.902 39.000 -0.189 0.000 1.124 170 F HN 0.539 nan 8.300 nan 0.000 0.472 171 A N 6.382 129.054 122.820 -0.245 0.000 2.350 171 A HA 0.640 4.960 4.320 -0.000 0.000 0.324 171 A C -1.165 176.048 177.584 -0.619 0.000 1.118 171 A CA -0.764 51.043 52.037 -0.382 0.000 0.783 171 A CB 1.072 19.988 19.000 -0.140 0.000 1.236 171 A HN 0.819 nan 8.150 nan 0.000 0.457 172 Q N 0.769 120.235 119.800 -0.557 0.000 2.309 172 Q HA 0.578 4.917 4.340 -0.000 0.000 0.264 172 Q C 0.209 176.057 176.000 -0.253 0.000 1.008 172 Q CA -0.197 55.317 55.803 -0.481 0.000 0.853 172 Q CB 1.669 30.026 28.738 -0.634 0.000 1.314 172 Q HN 0.667 nan 8.270 nan 0.000 0.448 173 S N 2.006 117.623 115.700 -0.138 0.000 2.470 173 S HA 0.339 4.809 4.470 -0.000 0.000 0.222 173 S C 1.164 175.715 174.600 -0.082 0.000 1.024 173 S CA 0.325 58.479 58.200 -0.077 0.000 0.931 173 S CB -0.444 62.746 63.200 -0.016 0.000 0.791 173 S HN 1.283 nan 8.310 nan 0.000 0.513 174 G N 2.019 110.757 108.800 -0.102 0.000 2.601 174 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.261 174 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.261 174 G C -0.037 174.836 174.900 -0.047 0.000 1.289 174 G CA 0.285 45.338 45.100 -0.078 0.000 0.920 174 G HN 0.306 nan 8.290 nan 0.000 0.571 175 D N 0.324 120.700 120.400 -0.041 0.000 2.348 175 D HA 0.011 4.651 4.640 -0.000 0.000 0.216 175 D C 1.104 177.373 176.300 -0.051 0.000 0.970 175 D CA 1.102 55.070 54.000 -0.054 0.000 0.889 175 D CB -0.015 40.763 40.800 -0.037 0.000 0.912 175 D HN 0.370 nan 8.370 nan 0.000 0.524 176 D N 0.329 120.713 120.400 -0.026 0.000 2.713 176 D HA 0.006 4.646 4.640 -0.000 0.000 0.229 176 D C 1.446 177.737 176.300 -0.015 0.000 1.136 176 D CA -0.217 53.786 54.000 0.006 0.000 1.010 176 D CB -0.119 40.698 40.800 0.028 0.000 1.084 176 D HN 0.163 nan 8.370 nan 0.000 0.495 177 R N 0.101 120.533 120.500 -0.114 0.000 2.313 177 R HA -0.014 4.326 4.340 -0.000 0.000 0.199 177 R C 0.329 176.472 176.300 -0.262 0.000 0.958 177 R CA 0.679 56.647 56.100 -0.221 0.000 1.047 177 R CB -0.156 29.862 30.300 -0.469 0.000 0.955 177 R HN 0.302 nan 8.270 nan 0.000 0.481 178 Y N 0.428 120.732 120.300 0.006 0.000 2.382 178 Y HA 0.176 4.725 4.550 -0.001 0.000 0.292 178 Y C 1.671 177.688 175.900 0.196 0.000 1.151 178 Y CA 0.278 58.376 58.100 -0.004 0.000 1.198 178 Y CB 0.057 38.346 38.460 -0.285 0.000 1.195 178 Y HN -0.024 nan 8.280 nan 0.000 0.530 179 D N 0.010 120.569 120.400 0.265 0.000 2.144 179 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 179 D C 1.530 177.914 176.300 0.139 0.000 0.978 179 D CA 1.080 55.192 54.000 0.187 0.000 0.833 179 D CB -0.300 40.572 40.800 0.120 0.000 0.961 179 D HN 0.190 nan 8.370 nan 0.000 0.470 180 N N -0.046 118.717 118.700 0.106 0.000 2.309 180 N HA -0.081 4.659 4.740 -0.000 0.000 0.182 180 N C 1.801 177.356 175.510 0.076 0.000 1.018 180 N CA 0.173 53.261 53.050 0.062 0.000 0.876 180 N CB -0.086 38.414 38.487 0.021 0.000 0.972 180 N HN 0.073 nan 8.380 nan 0.000 0.434 181 V N 1.358 121.355 119.914 0.138 0.000 2.427 181 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 181 V C 1.542 177.697 176.094 0.103 0.000 1.051 181 V CA 1.504 63.888 62.300 0.140 0.000 1.048 181 V CB -0.322 31.658 31.823 0.261 0.000 0.666 181 V HN 0.183 nan 8.190 nan 0.000 0.456 182 D N -0.083 120.398 120.400 0.136 0.000 2.097 182 D HA -0.073 4.567 4.640 -0.000 0.000 0.195 182 D C 1.367 177.690 176.300 0.038 0.000 0.989 182 D CA 0.823 54.872 54.000 0.082 0.000 0.827 182 D CB -0.158 40.704 40.800 0.103 0.000 0.966 182 D HN 0.463 nan 8.370 nan 0.000 0.456 186 I N 1.996 122.503 120.570 -0.106 0.000 2.286 186 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 186 I C 1.805 177.843 176.117 -0.131 0.000 1.115 186 I CA 1.746 62.980 61.300 -0.109 0.000 1.392 186 I CB -0.143 37.824 38.000 -0.056 0.000 1.065 186 I HN 0.158 nan 8.210 nan 0.000 0.418 187 K N 0.743 121.077 120.400 -0.109 0.000 2.404 187 K HA 0.092 4.411 4.320 -0.000 0.000 0.194 187 K C -0.365 176.163 176.600 -0.121 0.000 1.023 187 K CA 0.093 56.325 56.287 -0.093 0.000 1.094 187 K CB 0.211 32.682 32.500 -0.049 0.000 0.841 187 K HN 0.236 nan 8.250 nan 0.000 0.523 188 E N 0.079 120.135 120.200 -0.239 0.000 2.271 188 E HA -0.213 4.136 4.350 -0.000 0.000 0.223 188 E C -0.554 176.066 176.600 0.033 0.000 1.223 188 E CA 0.089 56.267 56.400 -0.369 0.000 0.704 188 E CB -1.752 27.700 29.700 -0.414 0.000 1.194 188 E HN 0.419 nan 8.360 nan 0.000 0.375 189 A N 1.127 124.011 122.820 0.107 0.000 2.531 189 A HA -0.017 4.303 4.320 -0.000 0.000 0.236 189 A C 1.154 178.895 177.584 0.261 0.000 1.062 189 A CA 0.364 52.494 52.037 0.155 0.000 0.760 189 A CB 0.360 19.433 19.000 0.122 0.000 0.995 189 A HN 0.318 nan 8.150 nan 0.000 0.501 190 D N 0.366 120.883 120.400 0.196 0.000 2.234 190 D HA 0.051 4.691 4.640 -0.000 0.000 0.205 190 D C 0.121 176.504 176.300 0.139 0.000 0.962 190 D CA 1.323 55.423 54.000 0.168 0.000 0.855 190 D CB 0.114 40.989 40.800 0.125 0.000 0.951 190 D HN 0.260 nan 8.370 nan 0.000 0.500 191 V N 1.572 121.595 119.914 0.182 0.000 2.760 191 V HA 0.522 4.642 4.120 -0.000 0.000 0.309 191 V C -0.185 176.121 176.094 0.353 0.000 1.077 191 V CA -0.919 61.503 62.300 0.203 0.000 0.910 191 V CB 2.667 34.544 31.823 0.090 0.000 1.008 191 V HN 0.066 nan 8.190 nan 0.000 0.424 192 L N 1.945 123.352 121.223 0.307 0.000 2.838 192 L HA 0.802 5.141 4.340 -0.000 0.000 0.266 192 L C -2.909 174.097 176.870 0.226 0.000 1.040 192 L CA -1.366 53.641 54.840 0.277 0.000 0.906 192 L CB 3.005 45.126 42.059 0.102 0.000 1.501 192 L HN 0.418 nan 8.230 nan 0.000 0.407 193 P HA 0.180 nan 4.420 nan 0.000 0.320 193 P C 0.423 177.857 177.300 0.224 0.000 1.517 193 P CA 0.263 63.468 63.100 0.174 0.000 1.347 193 P CB 0.200 31.968 31.700 0.113 0.000 1.624 194 H N 1.541 120.768 119.070 0.262 0.000 4.856 194 H HA -0.393 4.163 4.556 -0.000 0.000 0.059 194 H C 1.109 176.539 175.328 0.170 0.000 0.596 194 H CA 3.654 59.857 56.048 0.258 0.000 0.946 194 H CB -1.733 28.059 29.762 0.051 0.000 0.453 194 H HN 0.285 nan 8.280 nan 0.000 0.801 195 A N 0.235 123.202 122.820 0.246 0.000 3.383 195 A HA -0.197 4.123 4.320 -0.000 0.000 0.264 195 A C 1.276 178.865 177.584 0.007 0.000 1.154 195 A CA 1.574 53.620 52.037 0.014 0.000 1.179 195 A CB -2.165 16.751 19.000 -0.139 0.000 1.133 195 A HN 1.650 nan 8.150 nan 0.000 0.933 196 L N -1.036 120.344 121.223 0.263 0.000 3.895 196 L HA -0.172 4.167 4.340 -0.000 0.000 0.511 196 L C -0.155 176.696 176.870 -0.032 0.000 1.222 196 L CA 1.066 56.016 54.840 0.183 0.000 0.739 196 L CB -1.063 41.044 42.059 0.080 0.000 1.425 196 L HN 0.586 nan 8.230 nan 0.000 0.817 197 I N 2.662 123.253 120.570 0.035 0.000 2.213 197 I HA 0.143 4.313 4.170 -0.000 0.000 0.295 197 I C 1.302 177.437 176.117 0.030 0.000 1.172 197 I CA 0.337 61.637 61.300 0.001 0.000 1.443 197 I CB -0.489 37.535 38.000 0.040 0.000 1.491 197 I HN 0.669 nan 8.210 nan 0.000 0.652 198 N N 2.933 121.550 118.700 -0.139 0.000 2.238 198 N HA 0.026 4.765 4.740 -0.000 0.000 0.222 198 N C -0.093 175.372 175.510 -0.075 0.000 1.133 198 N CA -0.167 52.758 53.050 -0.207 0.000 0.854 198 N CB 0.349 38.501 38.487 -0.558 0.000 1.041 198 N HN 0.369 nan 8.380 nan 0.000 0.510 199 N N 0.246 118.924 118.700 -0.037 0.000 2.454 199 N HA 0.147 4.887 4.740 -0.000 0.000 0.291 199 N C 0.264 175.767 175.510 -0.012 0.000 1.079 199 N CA -0.327 52.709 53.050 -0.023 0.000 0.893 199 N CB 2.319 40.786 38.487 -0.033 0.000 1.512 199 N HN -0.229 nan 8.380 nan 0.000 0.497 200 V N 3.743 123.651 119.914 -0.010 0.000 2.261 200 V HA -0.190 3.929 4.120 -0.000 0.000 0.246 200 V C 2.134 178.210 176.094 -0.031 0.000 1.047 200 V CA 1.810 64.096 62.300 -0.023 0.000 1.015 200 V CB -0.313 31.485 31.823 -0.042 0.000 0.642 200 V HN 0.685 nan 8.190 nan 0.000 0.446 201 E N -0.020 120.163 120.200 -0.029 0.000 2.023 201 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 201 E C 2.149 178.739 176.600 -0.017 0.000 1.003 201 E CA 1.751 58.135 56.400 -0.027 0.000 0.809 201 E CB -0.179 29.508 29.700 -0.023 0.000 0.755 201 E HN 0.688 nan 8.360 nan 0.000 0.449 202 E N -0.068 120.121 120.200 -0.017 0.000 2.371 202 E HA -0.030 4.320 4.350 -0.000 0.000 0.194 202 E C 1.586 178.176 176.600 -0.016 0.000 1.012 202 E CA 0.527 56.918 56.400 -0.015 0.000 0.860 202 E CB 0.313 30.000 29.700 -0.022 0.000 0.811 202 E HN 0.092 nan 8.360 nan 0.000 0.502 203 K N -0.492 119.896 120.400 -0.019 0.000 2.412 203 K HA 0.115 4.434 4.320 -0.000 0.000 0.201 203 K C 1.742 178.344 176.600 0.002 0.000 1.275 203 K CA -0.089 56.180 56.287 -0.031 0.000 0.910 203 K CB 0.165 32.632 32.500 -0.056 0.000 1.346 203 K HN -0.084 nan 8.250 nan 0.000 0.490 204 L N 0.958 122.195 121.223 0.022 0.000 2.095 204 L HA 0.152 4.492 4.340 -0.000 0.000 0.204 204 L C 0.311 177.219 176.870 0.064 0.000 1.080 204 L CA 1.811 56.689 54.840 0.064 0.000 0.759 204 L CB 0.046 42.132 42.059 0.044 0.000 0.914 204 L HN 0.345 nan 8.230 nan 0.000 0.439 205 G N -1.662 107.149 108.800 0.018 0.000 3.055 205 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.686 205 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.686 205 G C 0.346 175.210 174.900 -0.060 0.000 1.087 205 G CA -0.196 44.908 45.100 0.007 0.000 0.779 205 G HN 0.209 nan 8.290 nan 0.000 0.599 206 L N 0.333 121.511 121.223 -0.075 0.000 2.137 206 L HA -0.123 4.217 4.340 -0.000 0.000 0.213 206 L C 2.501 179.224 176.870 -0.245 0.000 1.085 206 L CA 2.129 56.888 54.840 -0.136 0.000 0.760 206 L CB -0.226 41.774 42.059 -0.099 0.000 0.893 206 L HN 0.648 nan 8.230 nan 0.000 0.434 207 K N -1.022 119.265 120.400 -0.187 0.000 2.478 207 K HA 0.246 4.566 4.320 -0.000 0.000 0.205 207 K C 0.985 177.536 176.600 -0.082 0.000 1.033 207 K CA 0.512 56.667 56.287 -0.220 0.000 1.091 207 K CB 1.081 33.547 32.500 -0.057 0.000 0.844 207 K HN 0.282 nan 8.250 nan 0.000 0.507 208 G N 2.545 111.288 108.800 -0.095 0.000 2.179 208 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 208 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 208 G C 0.964 176.047 174.900 0.305 0.000 0.977 208 G CA 0.779 45.895 45.100 0.028 0.000 0.641 208 G HN 0.506 nan 8.290 nan 0.000 0.533 209 E N 1.111 121.429 120.200 0.197 0.000 2.118 209 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 209 E C 2.034 178.748 176.600 0.191 0.000 0.992 209 E CA 1.543 58.061 56.400 0.196 0.000 0.804 209 E CB -0.431 29.344 29.700 0.125 0.000 0.741 209 E HN 0.608 nan 8.360 nan 0.000 0.458 210 K N 0.280 120.775 120.400 0.159 0.000 2.025 210 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 210 K C 2.385 179.115 176.600 0.217 0.000 1.049 210 K CA 1.094 57.475 56.287 0.156 0.000 0.933 210 K CB -0.296 32.265 32.500 0.100 0.000 0.714 210 K HN 0.055 nan 8.250 nan 0.000 0.438 211 L N 1.691 123.056 121.223 0.237 0.000 2.083 211 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 211 L C 2.071 179.130 176.870 0.315 0.000 1.083 211 L CA 1.261 56.274 54.840 0.289 0.000 0.752 211 L CB -0.516 41.730 42.059 0.311 0.000 0.899 211 L HN 0.095 nan 8.230 nan 0.000 0.433 212 L N -0.342 121.058 121.223 0.296 0.000 2.012 212 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 212 L C 2.438 179.433 176.870 0.209 0.000 1.073 212 L CA 1.870 56.838 54.840 0.213 0.000 0.748 212 L CB -0.857 41.328 42.059 0.209 0.000 0.891 212 L HN 0.357 nan 8.230 nan 0.000 0.431 213 E N -1.440 118.896 120.200 0.227 0.000 2.106 213 E HA -0.250 4.099 4.350 -0.000 0.000 0.192 213 E C 2.119 178.897 176.600 0.296 0.000 0.984 213 E CA 1.334 57.871 56.400 0.228 0.000 0.806 213 E CB -0.457 29.363 29.700 0.201 0.000 0.750 213 E HN 0.639 nan 8.360 nan 0.000 0.458 214 Y N 1.708 122.135 120.300 0.212 0.000 2.181 214 Y HA -0.228 4.321 4.550 -0.001 0.000 0.288 214 Y C 2.262 178.333 175.900 0.284 0.000 1.146 214 Y CA 1.131 59.369 58.100 0.230 0.000 1.164 214 Y CB -0.274 38.243 38.460 0.095 0.000 0.982 214 Y HN -0.215 nan 8.280 nan 0.000 0.515 215 V N 0.826 120.868 119.914 0.214 0.000 2.343 215 V HA -0.331 3.789 4.120 -0.000 0.000 0.247 215 V C 2.237 178.452 176.094 0.203 0.000 1.051 215 V CA 2.354 64.774 62.300 0.200 0.000 1.036 215 V CB -0.578 31.398 31.823 0.254 0.000 0.654 215 V HN 0.367 nan 8.190 nan 0.000 0.451 216 K N -1.255 119.259 120.400 0.191 0.000 2.057 216 K HA -0.255 4.065 4.320 -0.000 0.000 0.207 216 K C 1.972 178.667 176.600 0.159 0.000 1.049 216 K CA 2.016 58.405 56.287 0.170 0.000 0.931 216 K CB -0.363 32.231 32.500 0.157 0.000 0.714 216 K HN 0.614 nan 8.250 nan 0.000 0.440 217 W N 1.896 123.195 121.300 -0.002 0.000 2.338 217 W HA -0.232 4.428 4.660 -0.001 0.000 0.304 217 W C 1.835 178.290 176.519 -0.106 0.000 1.212 217 W CA 1.074 58.404 57.345 -0.025 0.000 1.264 217 W CB -0.287 29.187 29.460 0.024 0.000 1.142 217 W HN 0.012 nan 8.180 nan 0.000 0.512 218 L N 1.610 122.748 121.223 -0.142 0.000 2.017 218 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 218 L C 2.754 179.441 176.870 -0.305 0.000 1.073 218 L CA 2.428 57.006 54.840 -0.437 0.000 0.745 218 L CB -1.354 40.330 42.059 -0.624 0.000 0.894 218 L HN 0.108 nan 8.230 nan 0.000 0.432 219 R N -0.498 120.045 120.500 0.072 0.000 2.097 219 R HA -0.209 4.131 4.340 -0.000 0.000 0.236 219 R C 1.926 178.288 176.300 0.104 0.000 1.135 219 R CA 2.233 58.535 56.100 0.337 0.000 0.934 219 R CB -0.502 30.024 30.300 0.377 0.000 0.846 219 R HN 0.408 nan 8.270 nan 0.000 0.431 220 D N -0.157 120.213 120.400 -0.049 0.000 2.117 220 D HA -0.167 4.472 4.640 -0.000 0.000 0.197 220 D C 2.025 178.177 176.300 -0.247 0.000 0.987 220 D CA 1.110 55.039 54.000 -0.118 0.000 0.829 220 D CB -0.310 40.409 40.800 -0.135 0.000 0.961 220 D HN 0.123 nan 8.370 nan 0.000 0.460 221 R N 0.616 120.791 120.500 -0.542 0.000 2.105 221 R HA -0.035 4.305 4.340 -0.000 0.000 0.239 221 R C 2.275 178.398 176.300 -0.295 0.000 1.135 221 R CA 0.803 56.550 56.100 -0.588 0.000 0.967 221 R CB -0.631 28.983 30.300 -1.143 0.000 0.861 221 R HN 0.221 nan 8.270 nan 0.000 0.442 222 I N -0.391 120.032 120.570 -0.245 0.000 2.252 222 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 222 I C 2.012 178.136 176.117 0.012 0.000 1.102 222 I CA 1.285 62.514 61.300 -0.118 0.000 1.385 222 I CB -0.207 37.628 38.000 -0.276 0.000 1.064 222 I HN 0.142 nan 8.210 nan 0.000 0.414 223 I N 0.529 121.130 120.570 0.050 0.000 2.252 223 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 223 I C 2.503 178.640 176.117 0.035 0.000 1.102 223 I CA 1.348 62.705 61.300 0.095 0.000 1.385 223 I CB -0.392 37.677 38.000 0.114 0.000 1.064 223 I HN 0.139 nan 8.210 nan 0.000 0.414 224 K N 0.651 121.041 120.400 -0.017 0.000 2.057 224 K HA -0.116 4.203 4.320 -0.000 0.000 0.207 224 K C 1.988 178.577 176.600 -0.018 0.000 1.049 224 K CA 1.331 57.602 56.287 -0.027 0.000 0.931 224 K CB -0.161 32.302 32.500 -0.063 0.000 0.714 224 K HN 0.370 nan 8.250 nan 0.000 0.440 225 L N 1.089 122.295 121.223 -0.028 0.000 2.463 225 L HA 0.056 4.396 4.340 -0.000 0.000 0.219 225 L C 0.917 177.785 176.870 -0.003 0.000 1.088 225 L CA -0.185 54.643 54.840 -0.020 0.000 0.849 225 L CB -0.249 41.789 42.059 -0.034 0.000 1.012 225 L HN 0.184 nan 8.230 nan 0.000 0.468 226 R N 0.393 120.914 120.500 0.035 0.000 2.583 226 R HA 0.013 4.353 4.340 -0.000 0.000 0.274 226 R C 0.822 177.130 176.300 0.013 0.000 0.998 226 R CA -0.219 55.912 56.100 0.051 0.000 1.081 226 R CB 0.460 30.883 30.300 0.205 0.000 0.940 226 R HN -0.198 nan 8.270 nan 0.000 0.413 227 V N 2.608 122.499 119.914 -0.037 0.000 2.358 227 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 227 V C 1.164 177.261 176.094 0.005 0.000 1.047 227 V CA 1.792 64.076 62.300 -0.027 0.000 1.035 227 V CB -0.786 31.003 31.823 -0.056 0.000 0.658 227 V HN 0.864 nan 8.190 nan 0.000 0.452 228 R N 0.059 120.575 120.500 0.027 0.000 2.514 228 R HA 0.419 4.759 4.340 -0.000 0.000 0.301 228 R C 0.462 176.828 176.300 0.110 0.000 0.962 228 R CA -0.551 55.586 56.100 0.061 0.000 0.882 228 R CB 1.427 31.761 30.300 0.056 0.000 1.143 228 R HN 0.145 nan 8.270 nan 0.000 0.452 229 E N 1.205 121.455 120.200 0.083 0.000 2.171 229 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 229 E C 0.459 177.123 176.600 0.106 0.000 0.997 229 E CA 1.805 58.256 56.400 0.086 0.000 0.810 229 E CB 0.070 29.800 29.700 0.050 0.000 0.738 229 E HN 0.713 nan 8.360 nan 0.000 0.467 230 D N -0.248 120.217 120.400 0.107 0.000 2.325 230 D HA -0.127 4.513 4.640 -0.000 0.000 0.225 230 D C 0.004 176.402 176.300 0.164 0.000 1.096 230 D CA -0.286 53.776 54.000 0.104 0.000 0.844 230 D CB -0.546 40.297 40.800 0.072 0.000 0.925 230 D HN 0.077 nan 8.370 nan 0.000 0.513 231 Y N 2.133 122.474 120.300 0.069 0.000 2.480 231 Y HA 0.377 4.926 4.550 -0.000 0.000 0.341 231 Y C -0.507 175.478 175.900 0.143 0.000 1.031 231 Y CA -1.352 56.793 58.100 0.075 0.000 1.295 231 Y CB 0.475 38.963 38.460 0.046 0.000 1.162 231 Y HN 0.101 nan 8.280 nan 0.000 0.523 232 A N 9.446 132.130 122.820 -0.227 0.000 3.082 232 A HA 0.451 4.771 4.320 -0.000 0.000 0.328 232 A C -2.710 174.779 177.584 -0.159 0.000 1.089 232 A CA -1.289 50.719 52.037 -0.048 0.000 0.802 232 A CB -0.234 18.820 19.000 0.090 0.000 1.138 232 A HN 0.590 nan 8.150 nan 0.000 0.474 233 P HA 0.452 nan 4.420 nan 0.000 0.274 233 P C -0.326 176.990 177.300 0.027 0.000 1.256 233 P CA -0.222 62.737 63.100 -0.234 0.000 0.795 233 P CB 0.952 32.450 31.700 -0.337 0.000 1.038 234 I N 0.629 121.264 120.570 0.108 0.000 2.385 234 I HA 0.207 4.377 4.170 -0.000 0.000 0.294 234 I C 0.297 176.613 176.117 0.332 0.000 0.988 234 I CA -0.707 60.709 61.300 0.193 0.000 1.265 234 I CB 0.308 38.398 38.000 0.149 0.000 1.388 234 I HN 0.085 nan 8.210 nan 0.000 0.480 235 F N 4.820 124.781 119.950 0.018 0.000 2.384 235 F HA 0.324 4.851 4.527 -0.001 0.000 0.338 235 F C 0.464 176.290 175.800 0.043 0.000 1.103 235 F CA -0.436 57.583 58.000 0.031 0.000 1.157 235 F CB 0.331 39.344 39.000 0.021 0.000 1.167 235 F HN 0.397 nan 8.300 nan 0.000 0.529 236 H N 4.505 123.644 119.070 0.114 0.000 3.108 236 H HA 0.466 5.022 4.556 -0.000 0.000 0.329 236 H C -1.493 173.878 175.328 0.072 0.000 0.978 236 H CA -0.625 55.388 56.048 -0.058 0.000 1.413 236 H CB 0.697 30.170 29.762 -0.481 0.000 1.670 236 H HN 0.577 nan 8.280 nan 0.000 0.512 237 I N 3.955 124.681 120.570 0.261 0.000 2.406 237 I HA 0.119 4.288 4.170 -0.000 0.000 0.290 237 I C -0.125 176.050 176.117 0.096 0.000 0.999 237 I CA -0.740 60.676 61.300 0.194 0.000 1.124 237 I CB 1.793 39.898 38.000 0.175 0.000 1.289 237 I HN 0.436 nan 8.210 nan 0.000 0.441 238 D N 5.853 126.221 120.400 -0.052 0.000 2.359 238 D HA 0.201 4.841 4.640 -0.000 0.000 0.230 238 D C 0.569 176.902 176.300 0.055 0.000 1.118 238 D CA -0.202 53.705 54.000 -0.155 0.000 0.844 238 D CB 1.850 42.294 40.800 -0.593 0.000 1.059 238 D HN 0.368 nan 8.370 nan 0.000 0.493 239 V N 2.422 122.385 119.914 0.082 0.000 3.578 239 V HA 0.188 4.308 4.120 -0.000 0.000 0.290 239 V C 0.235 176.497 176.094 0.281 0.000 1.376 239 V CA -0.229 62.192 62.300 0.203 0.000 1.083 239 V CB -1.342 30.578 31.823 0.162 0.000 0.911 239 V HN 0.551 nan 8.190 nan 0.000 0.433 240 Y N 1.566 121.898 120.300 0.054 0.000 3.491 240 Y HA -0.076 4.474 4.550 -0.001 0.000 0.215 240 Y C 1.726 177.667 175.900 0.068 0.000 1.219 240 Y CA 1.137 59.275 58.100 0.064 0.000 1.485 240 Y CB -1.789 36.707 38.460 0.061 0.000 1.450 240 Y HN 0.864 nan 8.280 nan 0.000 0.603 241 G N -1.759 107.123 108.800 0.138 0.000 2.184 241 G HA2 -0.403 3.556 3.960 -0.000 0.000 0.264 241 G HA3 -0.403 3.556 3.960 -0.000 0.000 0.264 241 G C 1.050 176.030 174.900 0.133 0.000 0.975 241 G CA 1.087 46.269 45.100 0.136 0.000 0.642 241 G HN 1.078 nan 8.290 nan 0.000 0.536 242 T N -1.260 113.379 114.554 0.141 0.000 2.915 242 T HA 0.191 4.541 4.350 -0.000 0.000 0.269 242 T C 2.319 177.084 174.700 0.108 0.000 1.071 242 T CA 1.273 63.436 62.100 0.105 0.000 1.132 242 T CB -0.102 68.822 68.868 0.094 0.000 0.878 242 T HN 0.424 nan 8.240 nan 0.000 0.479 243 I N 1.697 122.364 120.570 0.163 0.000 2.202 243 I HA 0.014 4.184 4.170 -0.000 0.000 0.242 243 I C 3.044 179.323 176.117 0.269 0.000 1.091 243 I CA 1.239 62.686 61.300 0.245 0.000 1.368 243 I CB -0.908 37.238 38.000 0.243 0.000 1.058 243 I HN 0.425 nan 8.210 nan 0.000 0.410 244 G N 0.726 109.634 108.800 0.180 0.000 2.491 244 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 244 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 244 G C 1.851 176.821 174.900 0.117 0.000 1.180 244 G CA 0.957 46.149 45.100 0.153 0.000 0.774 244 G HN 0.495 nan 8.290 nan 0.000 0.562 245 A N 0.925 123.792 122.820 0.079 0.000 1.933 245 A HA 0.290 4.610 4.320 -0.000 0.000 0.218 245 A C 2.737 180.291 177.584 -0.051 0.000 1.175 245 A CA 2.265 54.316 52.037 0.024 0.000 0.628 245 A CB -0.621 18.391 19.000 0.020 0.000 0.814 245 A HN 0.860 nan 8.150 nan 0.000 0.444 246 A N -2.086 120.663 122.820 -0.118 0.000 2.067 246 A HA 0.289 4.609 4.320 -0.000 0.000 0.217 246 A C 1.226 178.409 177.584 -0.668 0.000 1.156 246 A CA 0.819 52.601 52.037 -0.426 0.000 0.683 246 A CB -0.366 18.259 19.000 -0.624 0.000 0.808 246 A HN 0.475 nan 8.150 nan 0.000 0.455 247 F N -0.328 119.591 119.950 -0.053 0.000 2.735 247 F HA 0.222 4.748 4.527 -0.001 0.000 0.308 247 F C -0.014 175.780 175.800 -0.009 0.000 1.112 247 F CA -0.386 57.592 58.000 -0.038 0.000 1.235 247 F CB 0.562 39.536 39.000 -0.044 0.000 1.027 247 F HN 0.103 nan 8.300 nan 0.000 0.528 248 D N -0.651 119.805 120.400 0.092 0.000 3.012 248 D HA -0.189 4.451 4.640 -0.000 0.000 0.222 248 D C 0.736 177.088 176.300 0.086 0.000 1.167 248 D CA 1.101 55.143 54.000 0.071 0.000 0.854 248 D CB -1.648 39.185 40.800 0.055 0.000 1.107 248 D HN 0.195 nan 8.370 nan 0.000 0.421 249 V N -1.668 118.314 119.914 0.113 0.000 4.349 249 V HA -0.343 3.777 4.120 -0.000 0.000 0.247 249 V C 0.485 176.626 176.094 0.079 0.000 0.442 249 V CA 1.520 63.878 62.300 0.096 0.000 0.865 249 V CB -1.973 29.895 31.823 0.075 0.000 0.887 249 V HN 0.555 nan 8.190 nan 0.000 1.302 250 D N 0.111 120.569 120.400 0.096 0.000 2.325 250 D HA 0.397 5.037 4.640 -0.000 0.000 0.251 250 D C 1.229 177.558 176.300 0.049 0.000 1.196 250 D CA -0.484 53.558 54.000 0.070 0.000 0.866 250 D CB 0.578 41.428 40.800 0.083 0.000 1.101 250 D HN 0.109 nan 8.370 nan 0.000 0.476 251 I N 3.685 124.274 120.570 0.031 0.000 2.151 251 I HA -0.236 3.933 4.170 -0.000 0.000 0.243 251 I C 2.143 178.262 176.117 0.003 0.000 1.080 251 I CA 1.298 62.608 61.300 0.017 0.000 1.339 251 I CB -0.797 37.209 38.000 0.011 0.000 1.039 251 I HN 0.526 nan 8.210 nan 0.000 0.409 252 K N 1.326 121.730 120.400 0.007 0.000 2.026 252 K HA -0.015 4.305 4.320 -0.000 0.000 0.208 252 K C 1.169 177.757 176.600 -0.021 0.000 1.048 252 K CA 1.178 57.464 56.287 -0.001 0.000 0.929 252 K CB -0.522 31.984 32.500 0.010 0.000 0.713 252 K HN 0.297 nan 8.250 nan 0.000 0.439 256 D N -0.425 119.937 120.400 -0.063 0.000 2.104 256 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 256 D C 1.552 177.821 176.300 -0.052 0.000 0.994 256 D CA 1.993 55.964 54.000 -0.047 0.000 0.830 256 D CB -0.362 40.421 40.800 -0.028 0.000 0.959 256 D HN 0.540 nan 8.370 nan 0.000 0.452 257 Y N 1.490 121.642 120.300 -0.247 0.000 2.089 257 Y HA -0.175 4.375 4.550 -0.000 0.000 0.282 257 Y C 2.303 178.125 175.900 -0.129 0.000 1.139 257 Y CA 1.321 59.274 58.100 -0.245 0.000 1.123 257 Y CB -0.608 37.506 38.460 -0.577 0.000 0.980 257 Y HN -0.101 nan 8.280 nan 0.000 0.493 258 I N 0.394 120.839 120.570 -0.208 0.000 2.248 258 I HA -0.397 3.773 4.170 -0.000 0.000 0.248 258 I C 2.603 178.586 176.117 -0.224 0.000 1.107 258 I CA 1.920 63.078 61.300 -0.236 0.000 1.373 258 I CB -0.547 37.407 38.000 -0.076 0.000 1.055 258 I HN 0.403 nan 8.210 nan 0.000 0.418 259 Q N 0.646 120.351 119.800 -0.158 0.000 2.135 259 Q HA -0.249 4.090 4.340 -0.000 0.000 0.204 259 Q C 2.227 178.140 176.000 -0.144 0.000 0.981 259 Q CA 2.640 58.369 55.803 -0.124 0.000 0.856 259 Q CB -0.088 28.602 28.738 -0.080 0.000 0.902 259 Q HN 0.656 nan 8.270 nan 0.000 0.425 260 T N -1.430 113.015 114.554 -0.182 0.000 2.867 260 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 260 T C 1.839 176.430 174.700 -0.181 0.000 1.057 260 T CA 1.065 63.073 62.100 -0.154 0.000 1.136 260 T CB -0.347 68.451 68.868 -0.117 0.000 0.874 260 T HN 0.289 nan 8.240 nan 0.000 0.466 261 L N 1.052 122.099 121.223 -0.293 0.000 2.017 261 L HA 0.026 4.366 4.340 -0.000 0.000 0.208 261 L C 3.415 180.207 176.870 -0.130 0.000 1.073 261 L CA 1.365 56.079 54.840 -0.210 0.000 0.745 261 L CB -0.956 40.950 42.059 -0.256 0.000 0.894 261 L HN 0.388 nan 8.230 nan 0.000 0.432 262 A N -0.200 122.529 122.820 -0.152 0.000 1.908 262 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 262 A C 2.206 179.716 177.584 -0.123 0.000 1.181 262 A CA 1.554 53.503 52.037 -0.147 0.000 0.627 262 A CB -0.377 18.535 19.000 -0.146 0.000 0.818 262 A HN 0.404 nan 8.150 nan 0.000 0.445 263 E N -0.070 120.068 120.200 -0.103 0.000 2.077 263 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 263 E C 2.342 178.903 176.600 -0.066 0.000 0.989 263 E CA 1.244 57.596 56.400 -0.080 0.000 0.800 263 E CB -0.580 29.082 29.700 -0.063 0.000 0.746 263 E HN 0.600 nan 8.360 nan 0.000 0.452 264 A N 1.502 124.293 122.820 -0.048 0.000 1.972 264 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 264 A C 2.382 179.971 177.584 0.008 0.000 1.169 264 A CA 1.777 53.812 52.037 -0.004 0.000 0.635 264 A CB -0.406 18.610 19.000 0.025 0.000 0.810 264 A HN 0.259 nan 8.150 nan 0.000 0.446 265 A N -0.322 122.472 122.820 -0.043 0.000 2.014 265 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 265 A C 1.181 178.645 177.584 -0.199 0.000 1.163 265 A CA 0.430 52.389 52.037 -0.131 0.000 0.652 265 A CB -0.292 18.516 19.000 -0.320 0.000 0.808 265 A HN 0.486 nan 8.150 nan 0.000 0.449 266 K N 0.567 120.855 120.400 -0.186 0.000 2.543 266 K HA 0.014 4.334 4.320 -0.000 0.000 0.279 266 K C -1.912 174.499 176.600 -0.316 0.000 1.001 266 K CA -0.320 55.822 56.287 -0.242 0.000 1.088 266 K CB 0.471 32.870 32.500 -0.168 0.000 0.863 266 K HN 0.188 nan 8.250 nan 0.000 0.488 267 P HA 0.038 nan 4.420 nan 0.000 0.257 267 P C -0.661 176.226 177.300 -0.687 0.000 1.281 267 P CA 0.267 62.992 63.100 -0.626 0.000 0.826 267 P CB 0.232 31.510 31.700 -0.703 0.000 1.237 268 F N -0.411 119.337 119.950 -0.337 0.000 2.397 268 F HA 0.377 4.904 4.527 -0.000 0.000 0.331 268 F C 1.436 176.982 175.800 -0.424 0.000 1.090 268 F CA -1.098 56.638 58.000 -0.440 0.000 1.065 268 F CB 0.466 38.993 39.000 -0.788 0.000 1.184 268 F HN -0.124 nan 8.300 nan 0.000 0.499 269 H N 2.225 121.180 119.070 -0.192 0.000 2.615 269 H HA 0.523 5.079 4.556 -0.000 0.000 0.363 269 H C -1.296 173.924 175.328 -0.179 0.000 1.148 269 H CA -0.404 55.537 56.048 -0.178 0.000 1.401 269 H CB 1.162 30.854 29.762 -0.116 0.000 1.461 269 H HN 0.546 nan 8.280 nan 0.000 0.588 270 L N 4.233 125.036 121.223 -0.700 0.000 2.385 270 L HA 0.504 4.844 4.340 -0.000 0.000 0.273 270 L C -1.259 175.308 176.870 -0.505 0.000 0.990 270 L CA -0.441 54.155 54.840 -0.407 0.000 0.821 270 L CB 1.513 43.419 42.059 -0.254 0.000 1.279 270 L HN 0.725 nan 8.230 nan 0.000 0.412 271 R N 6.196 126.530 120.500 -0.277 0.000 2.437 271 R HA 0.662 5.001 4.340 -0.000 0.000 0.310 271 R C -1.239 174.905 176.300 -0.261 0.000 0.955 271 R CA -0.854 55.062 56.100 -0.307 0.000 0.851 271 R CB 1.903 31.968 30.300 -0.391 0.000 1.161 271 R HN 0.496 nan 8.270 nan 0.000 0.446 272 I N 2.427 122.874 120.570 -0.205 0.000 2.406 272 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 272 I C 0.070 176.107 176.117 -0.133 0.000 0.999 272 I CA -0.519 60.710 61.300 -0.117 0.000 1.124 272 I CB 1.818 39.801 38.000 -0.029 0.000 1.289 272 I HN 0.659 nan 8.210 nan 0.000 0.441 273 E N 4.407 124.533 120.200 -0.124 0.000 2.191 273 E HA 0.508 4.858 4.350 -0.000 0.000 0.278 273 E C 0.561 177.135 176.600 -0.043 0.000 0.972 273 E CA -0.450 55.901 56.400 -0.082 0.000 0.804 273 E CB 1.338 31.030 29.700 -0.013 0.000 1.110 273 E HN 0.830 nan 8.360 nan 0.000 0.394 274 G N 5.150 113.937 108.800 -0.021 0.000 2.350 274 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.298 274 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.298 274 G C -2.135 172.792 174.900 0.044 0.000 1.037 274 G CA -0.012 45.085 45.100 -0.005 0.000 1.074 274 G HN 0.523 nan 8.290 nan 0.000 0.511 278 V N 1.156 121.276 119.914 0.343 0.000 3.463 278 V HA 0.659 4.779 4.120 -0.000 0.000 0.302 278 V C 1.317 177.582 176.094 0.286 0.000 1.097 278 V CA -0.122 62.310 62.300 0.220 0.000 1.003 278 V CB 1.102 32.966 31.823 0.069 0.000 1.229 278 V HN 0.213 nan 8.190 nan 0.000 0.444 279 E N 0.726 120.979 120.200 0.089 0.000 2.158 279 E HA 0.084 4.434 4.350 -0.000 0.000 0.191 279 E C 0.001 176.442 176.600 -0.266 0.000 0.982 279 E CA 1.238 57.698 56.400 0.101 0.000 0.823 279 E CB -0.191 29.541 29.700 0.053 0.000 0.766 279 E HN 1.023 nan 8.360 nan 0.000 0.468 280 D N -1.838 118.201 120.400 -0.603 0.000 2.419 280 D HA 0.249 4.888 4.640 -0.000 0.000 0.234 280 D C 0.543 176.087 176.300 -1.259 0.000 1.014 280 D CA -0.896 52.522 54.000 -0.970 0.000 0.919 280 D CB 1.276 41.818 40.800 -0.431 0.000 1.366 280 D HN -0.212 nan 8.370 nan 0.000 0.490 281 R N -0.099 119.757 120.500 -1.072 0.000 2.091 281 R HA -0.239 4.100 4.340 -0.000 0.000 0.238 281 R C 1.884 178.097 176.300 -0.144 0.000 1.136 281 R CA 1.829 57.683 56.100 -0.411 0.000 0.959 281 R CB -0.129 30.165 30.300 -0.011 0.000 0.856 281 R HN 0.665 nan 8.270 nan 0.000 0.437 282 Q N 0.843 120.545 119.800 -0.163 0.000 2.050 282 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 282 Q C 1.702 177.659 176.000 -0.071 0.000 0.980 282 Q CA 1.957 57.752 55.803 -0.013 0.000 0.840 282 Q CB 0.045 28.758 28.738 -0.041 0.000 0.898 282 Q HN 0.205 nan 8.270 nan 0.000 0.424 283 K N -0.232 120.079 120.400 -0.149 0.000 2.148 283 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 283 K C 1.050 177.597 176.600 -0.088 0.000 1.050 283 K CA 0.491 56.709 56.287 -0.115 0.000 0.942 283 K CB 0.020 32.449 32.500 -0.119 0.000 0.724 283 K HN 0.241 nan 8.250 nan 0.000 0.446 290 D N 1.629 121.997 120.400 -0.054 0.000 2.149 290 D HA -0.089 4.550 4.640 -0.000 0.000 0.201 290 D C 1.771 178.058 176.300 -0.022 0.000 0.972 290 D CA 1.034 55.012 54.000 -0.038 0.000 0.835 290 D CB 0.038 40.822 40.800 -0.028 0.000 0.966 290 D HN 0.150 nan 8.370 nan 0.000 0.476 291 L N 1.202 122.419 121.223 -0.010 0.000 2.017 291 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 291 L C 2.342 179.217 176.870 0.008 0.000 1.073 291 L CA 1.605 56.450 54.840 0.007 0.000 0.745 291 L CB -0.450 41.624 42.059 0.026 0.000 0.894 291 L HN -0.139 nan 8.230 nan 0.000 0.432 292 R N -0.351 120.136 120.500 -0.023 0.000 2.096 292 R HA -0.215 4.125 4.340 -0.000 0.000 0.240 292 R C 2.151 178.431 176.300 -0.033 0.000 1.139 292 R CA 1.825 57.886 56.100 -0.064 0.000 0.952 292 R CB -0.587 29.535 30.300 -0.297 0.000 0.854 292 R HN 0.471 nan 8.270 nan 0.000 0.436 293 A N 0.620 123.411 122.820 -0.049 0.000 1.908 293 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 293 A C 2.052 179.632 177.584 -0.006 0.000 1.181 293 A CA 1.908 53.927 52.037 -0.030 0.000 0.627 293 A CB -0.657 18.321 19.000 -0.038 0.000 0.818 293 A HN 0.602 nan 8.150 nan 0.000 0.445 294 E N 0.153 120.351 120.200 -0.003 0.000 2.047 294 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 294 E C 1.838 178.444 176.600 0.010 0.000 0.987 294 E CA 1.328 57.729 56.400 0.001 0.000 0.799 294 E CB -0.435 29.265 29.700 -0.001 0.000 0.752 294 E HN 0.575 nan 8.360 nan 0.000 0.449 295 L N 0.589 121.828 121.223 0.026 0.000 2.046 295 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 295 L C 2.105 179.001 176.870 0.044 0.000 1.077 295 L CA 1.519 56.380 54.840 0.034 0.000 0.747 295 L CB -0.492 41.606 42.059 0.065 0.000 0.896 295 L HN 0.169 nan 8.230 nan 0.000 0.432 296 D N 0.092 120.533 120.400 0.069 0.000 2.123 296 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 296 D C 2.139 178.456 176.300 0.029 0.000 0.992 296 D CA 1.515 55.557 54.000 0.069 0.000 0.833 296 D CB -0.370 40.473 40.800 0.070 0.000 0.954 296 D HN 0.338 nan 8.370 nan 0.000 0.455 297 G N 0.457 109.266 108.800 0.015 0.000 2.422 297 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.218 297 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.218 297 G C 1.353 176.254 174.900 0.001 0.000 1.140 297 G CA 0.174 45.277 45.100 0.005 0.000 0.775 297 G HN 0.268 nan 8.290 nan 0.000 0.545 298 R N 0.290 120.791 120.500 0.001 0.000 2.317 298 R HA 0.220 4.560 4.340 -0.000 0.000 0.208 298 R C 1.511 177.806 176.300 -0.008 0.000 0.914 298 R CA 0.438 56.534 56.100 -0.006 0.000 1.060 298 R CB 0.052 30.347 30.300 -0.009 0.000 1.015 298 R HN 0.305 nan 8.270 nan 0.000 0.498 299 G N 1.526 110.324 108.800 -0.003 0.000 2.198 299 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 299 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 299 G C 0.111 175.001 174.900 -0.016 0.000 1.025 299 G CA 0.189 45.285 45.100 -0.007 0.000 0.769 299 G HN 0.185 nan 8.290 nan 0.000 0.507 300 V N 2.123 122.027 119.914 -0.016 0.000 2.389 300 V HA 0.327 4.447 4.120 -0.000 0.000 0.264 300 V C 0.447 176.518 176.094 -0.039 0.000 1.049 300 V CA -0.190 62.090 62.300 -0.034 0.000 0.932 300 V CB 1.296 33.095 31.823 -0.039 0.000 1.011 300 V HN 0.513 nan 8.190 nan 0.000 0.475 301 D N 4.444 124.821 120.400 -0.039 0.000 2.517 301 D HA 0.424 5.064 4.640 -0.000 0.000 0.220 301 D C -0.043 176.216 176.300 -0.068 0.000 1.158 301 D CA -0.087 53.900 54.000 -0.022 0.000 0.992 301 D CB 1.073 41.887 40.800 0.025 0.000 1.058 301 D HN 0.509 nan 8.370 nan 0.000 0.516 302 A N 2.280 124.998 122.820 -0.170 0.000 2.414 302 A HA 0.597 4.916 4.320 -0.000 0.000 0.306 302 A C -0.464 176.913 177.584 -0.344 0.000 1.054 302 A CA -0.881 50.981 52.037 -0.292 0.000 0.724 302 A CB 1.652 20.531 19.000 -0.202 0.000 1.267 302 A HN 0.371 nan 8.150 nan 0.000 0.418 303 E N 0.937 120.910 120.200 -0.379 0.000 2.207 303 E HA 0.583 4.933 4.350 -0.000 0.000 0.270 303 E C -1.242 175.305 176.600 -0.089 0.000 0.927 303 E CA -0.560 55.595 56.400 -0.408 0.000 0.799 303 E CB 2.090 31.635 29.700 -0.259 0.000 1.172 303 E HN 0.584 nan 8.360 nan 0.000 0.404 304 L N 2.321 123.691 121.223 0.246 0.000 2.317 304 L HA 0.487 4.826 4.340 -0.000 0.000 0.281 304 L C -0.717 176.213 176.870 0.099 0.000 1.024 304 L CA -1.037 53.890 54.840 0.146 0.000 0.810 304 L CB 1.482 43.649 42.059 0.180 0.000 1.240 304 L HN 0.228 nan 8.230 nan 0.000 0.427 305 V N 2.283 122.196 119.914 -0.001 0.000 2.417 305 V HA 0.550 4.669 4.120 -0.000 0.000 0.291 305 V C 0.351 176.460 176.094 0.025 0.000 1.024 305 V CA -0.650 61.651 62.300 0.002 0.000 0.861 305 V CB 1.583 33.352 31.823 -0.090 0.000 0.985 305 V HN 0.862 nan 8.190 nan 0.000 0.436 306 A N 2.895 125.732 122.820 0.028 0.000 2.328 306 A HA 0.651 4.971 4.320 -0.000 0.000 0.284 306 A C 0.275 177.793 177.584 -0.110 0.000 1.160 306 A CA 0.089 52.097 52.037 -0.049 0.000 0.818 306 A CB 0.794 19.731 19.000 -0.105 0.000 1.087 306 A HN 0.947 nan 8.150 nan 0.000 0.504 307 D N 0.444 120.765 120.400 -0.132 0.000 2.769 307 D HA -0.019 4.621 4.640 -0.000 0.000 0.155 307 D C -0.412 175.806 176.300 -0.137 0.000 1.479 307 D CA 0.072 54.001 54.000 -0.118 0.000 1.511 307 D CB -0.194 40.574 40.800 -0.053 0.000 1.634 307 D HN 0.440 nan 8.370 nan 0.000 0.282 308 E N 0.860 121.014 120.200 -0.076 0.000 2.765 308 E HA -0.056 4.293 4.350 -0.000 0.000 0.256 308 E C -0.007 176.651 176.600 0.097 0.000 0.935 308 E CA 0.606 56.973 56.400 -0.055 0.000 0.954 308 E CB -0.364 29.378 29.700 0.071 0.000 0.908 308 E HN 0.555 nan 8.360 nan 0.000 0.500 309 W N -0.538 120.759 121.300 -0.005 0.000 2.560 309 W HA -0.261 4.399 4.660 -0.000 0.000 0.279 309 W C 0.262 176.798 176.519 0.028 0.000 1.090 309 W CA 0.215 57.600 57.345 0.067 0.000 0.535 309 W CB -1.758 27.830 29.460 0.213 0.000 2.121 309 W HN 0.546 nan 8.180 nan 0.000 1.314 310 C N 2.194 121.473 119.300 -0.035 0.000 2.409 310 C HA 0.436 4.895 4.460 -0.000 0.000 0.297 310 C C 1.060 175.996 174.990 -0.091 0.000 1.083 310 C CA -0.278 58.638 59.018 -0.169 0.000 1.515 310 C CB -0.835 26.486 27.740 -0.700 0.000 1.869 310 C HN 0.287 nan 8.230 nan 0.000 0.413 311 N N 1.401 120.092 118.700 -0.015 0.000 2.684 311 N HA 0.086 4.826 4.740 -0.000 0.000 0.220 311 N C 0.876 176.369 175.510 -0.029 0.000 1.037 311 N CA 0.764 53.792 53.050 -0.037 0.000 0.975 311 N CB -0.268 38.199 38.487 -0.034 0.000 1.426 311 N HN 0.735 nan 8.380 nan 0.000 0.450 312 T N -0.753 113.800 114.554 -0.001 0.000 2.788 312 T HA 0.327 4.677 4.350 -0.000 0.000 0.280 312 T C 1.773 176.477 174.700 0.006 0.000 0.984 312 T CA -0.577 61.521 62.100 -0.004 0.000 0.972 312 T CB 1.056 69.926 68.868 0.003 0.000 1.039 312 T HN -0.189 nan 8.240 nan 0.000 0.530 313 V N 1.386 121.298 119.914 -0.005 0.000 2.343 313 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 313 V C 2.746 178.827 176.094 -0.022 0.000 1.051 313 V CA 2.132 64.424 62.300 -0.013 0.000 1.036 313 V CB -1.234 30.579 31.823 -0.018 0.000 0.654 313 V HN 0.875 nan 8.190 nan 0.000 0.451 314 E N 0.402 120.595 120.200 -0.012 0.000 2.097 314 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 314 E C 1.905 178.559 176.600 0.089 0.000 1.000 314 E CA 1.656 58.056 56.400 -0.000 0.000 0.804 314 E CB -0.396 29.299 29.700 -0.008 0.000 0.740 314 E HN 0.599 nan 8.360 nan 0.000 0.454 315 D N -0.215 120.262 120.400 0.128 0.000 2.097 315 D HA -0.092 4.548 4.640 -0.000 0.000 0.197 315 D C 2.049 178.550 176.300 0.335 0.000 0.984 315 D CA 0.791 54.964 54.000 0.289 0.000 0.826 315 D CB -0.365 40.568 40.800 0.222 0.000 0.973 315 D HN 0.029 nan 8.370 nan 0.000 0.460 316 V N 1.330 121.338 119.914 0.156 0.000 2.324 316 V HA -0.283 3.837 4.120 -0.000 0.000 0.250 316 V C 2.458 178.662 176.094 0.183 0.000 1.060 316 V CA 1.910 64.295 62.300 0.143 0.000 1.042 316 V CB -0.486 31.380 31.823 0.072 0.000 0.650 316 V HN 0.221 nan 8.190 nan 0.000 0.450 317 K N -0.745 119.684 120.400 0.049 0.000 2.097 317 K HA -0.194 4.126 4.320 -0.000 0.000 0.205 317 K C 2.169 178.895 176.600 0.209 0.000 1.050 317 K CA 1.534 57.793 56.287 -0.047 0.000 0.938 317 K CB -0.286 31.939 32.500 -0.459 0.000 0.718 317 K HN 0.338 nan 8.250 nan 0.000 0.442 318 F N 1.186 121.192 119.950 0.094 0.000 2.069 318 F HA -0.198 4.329 4.527 -0.001 0.000 0.298 318 F C 1.616 177.452 175.800 0.060 0.000 1.113 318 F CA 1.561 59.606 58.000 0.075 0.000 1.214 318 F CB -0.603 38.446 39.000 0.082 0.000 0.978 318 F HN -0.029 nan 8.300 nan 0.000 0.474 319 F N 0.314 120.278 119.950 0.022 0.000 2.134 319 F HA -0.196 4.330 4.527 -0.000 0.000 0.299 319 F C 2.605 178.378 175.800 -0.045 0.000 1.097 319 F CA 1.982 59.937 58.000 -0.074 0.000 1.264 319 F CB -1.400 37.624 39.000 0.040 0.000 1.001 319 F HN -0.104 nan 8.300 nan 0.000 0.479 320 T N -0.711 113.978 114.554 0.224 0.000 2.708 320 T HA -0.172 4.177 4.350 -0.000 0.000 0.266 320 T C 1.435 176.198 174.700 0.106 0.000 1.037 320 T CA 1.663 63.877 62.100 0.189 0.000 1.146 320 T CB -0.357 68.713 68.868 0.337 0.000 0.865 320 T HN 0.151 nan 8.240 nan 0.000 0.435 321 D N 1.256 121.728 120.400 0.119 0.000 2.264 321 D HA -0.019 4.621 4.640 -0.000 0.000 0.208 321 D C 1.525 177.786 176.300 -0.065 0.000 0.966 321 D CA 0.714 54.748 54.000 0.057 0.000 0.864 321 D CB -0.214 40.640 40.800 0.091 0.000 0.933 321 D HN 0.343 nan 8.370 nan 0.000 0.499 322 N N 0.573 119.170 118.700 -0.171 0.000 2.203 322 N HA 0.016 4.756 4.740 -0.000 0.000 0.207 322 N C -0.194 175.208 175.510 -0.180 0.000 1.130 322 N CA -0.034 52.872 53.050 -0.241 0.000 0.861 322 N CB 0.714 38.918 38.487 -0.473 0.000 1.005 322 N HN 0.106 nan 8.380 nan 0.000 0.507 323 K N 0.487 120.821 120.400 -0.109 0.000 3.071 323 K HA -0.189 4.131 4.320 -0.000 0.000 0.262 323 K C -0.339 176.193 176.600 -0.114 0.000 0.977 323 K CA 0.375 56.607 56.287 -0.091 0.000 0.721 323 K CB -1.418 31.025 32.500 -0.095 0.000 1.293 323 K HN 0.226 nan 8.250 nan 0.000 0.475 324 A N 1.153 123.921 122.820 -0.087 0.000 3.004 324 A HA 0.521 4.840 4.320 -0.000 0.000 0.286 324 A C 0.977 178.623 177.584 0.104 0.000 1.632 324 A CA 0.695 52.710 52.037 -0.037 0.000 1.339 324 A CB -0.049 18.849 19.000 -0.171 0.000 1.136 324 A HN 0.851 nan 8.150 nan 0.000 0.577 325 G N 0.783 109.561 108.800 -0.036 0.000 2.541 325 G HA2 0.031 3.990 3.960 -0.000 0.000 0.686 325 G HA3 0.031 3.990 3.960 -0.000 0.000 0.686 325 G C -0.653 174.160 174.900 -0.146 0.000 1.286 325 G CA -0.538 44.531 45.100 -0.052 0.000 0.894 325 G HN 0.929 nan 8.290 nan 0.000 0.575 329 Q N 3.952 123.780 119.800 0.047 0.000 2.295 329 Q HA 0.581 4.921 4.340 -0.000 0.000 0.259 329 Q C -0.987 174.917 176.000 -0.159 0.000 0.976 329 Q CA -0.303 55.446 55.803 -0.091 0.000 0.923 329 Q CB 0.954 29.646 28.738 -0.076 0.000 1.185 329 Q HN 0.717 nan 8.270 nan 0.000 0.410 330 I N 5.584 126.027 120.570 -0.212 0.000 2.291 330 I HA 0.167 4.336 4.170 -0.000 0.000 0.290 330 I C -0.182 175.822 176.117 -0.188 0.000 1.050 330 I CA -0.502 60.715 61.300 -0.138 0.000 1.245 330 I CB 0.815 38.773 38.000 -0.070 0.000 1.405 330 I HN 0.465 nan 8.210 nan 0.000 0.478 331 K N 5.257 125.564 120.400 -0.155 0.000 2.184 331 K HA 0.155 4.475 4.320 -0.000 0.000 0.259 331 K C 1.351 177.856 176.600 -0.158 0.000 1.119 331 K CA -0.183 56.008 56.287 -0.160 0.000 0.991 331 K CB 0.331 32.752 32.500 -0.133 0.000 1.522 331 K HN 0.695 nan 8.250 nan 0.000 0.405 332 T N 0.194 114.661 114.554 -0.145 0.000 2.624 332 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 332 T C -0.581 173.880 174.700 -0.398 0.000 1.041 332 T CA 1.084 63.110 62.100 -0.123 0.000 1.159 332 T CB -1.124 67.777 68.868 0.055 0.000 0.863 332 T HN 0.295 nan 8.240 nan 0.000 0.434 333 P HA 0.022 nan 4.420 nan 0.000 0.219 333 P C 0.857 177.822 177.300 -0.557 0.000 1.150 333 P CA 1.177 63.601 63.100 -1.127 0.000 0.814 333 P CB -0.181 31.077 31.700 -0.736 0.000 0.787 334 D N -0.333 119.876 120.400 -0.318 0.000 2.312 334 D HA -0.015 4.625 4.640 -0.000 0.000 0.211 334 D C 1.878 178.087 176.300 -0.151 0.000 0.964 334 D CA 0.641 54.521 54.000 -0.200 0.000 0.877 334 D CB -0.350 40.366 40.800 -0.140 0.000 0.924 334 D HN 0.250 nan 8.370 nan 0.000 0.515 335 L N -0.450 120.689 121.223 -0.139 0.000 2.554 335 L HA 0.131 4.471 4.340 -0.000 0.000 0.226 335 L C 1.703 178.556 176.870 -0.029 0.000 1.137 335 L CA 0.293 55.094 54.840 -0.065 0.000 0.863 335 L CB -0.305 41.733 42.059 -0.034 0.000 0.985 335 L HN 0.100 nan 8.230 nan 0.000 0.451 336 G N 0.396 109.167 108.800 -0.048 0.000 2.559 336 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.282 336 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.282 336 G C 0.545 175.536 174.900 0.151 0.000 1.177 336 G CA -0.256 44.864 45.100 0.033 0.000 0.960 336 G HN 0.479 nan 8.290 nan 0.000 0.540 337 G N 0.114 108.989 108.800 0.125 0.000 2.305 337 G HA2 0.509 4.468 3.960 -0.000 0.000 0.243 337 G HA3 0.509 4.468 3.960 -0.000 0.000 0.243 337 G C 1.420 176.424 174.900 0.173 0.000 1.288 337 G CA 1.191 46.381 45.100 0.149 0.000 0.901 337 G HN 2.034 nan 8.290 nan 0.000 0.516 338 V N 1.230 121.268 119.914 0.207 0.000 2.913 338 V HA -0.153 3.967 4.120 -0.000 0.000 0.260 338 V C 2.196 178.388 176.094 0.163 0.000 1.098 338 V CA 1.477 63.884 62.300 0.178 0.000 1.121 338 V CB -0.632 31.244 31.823 0.090 0.000 0.714 338 V HN 0.803 nan 8.190 nan 0.000 0.487 339 N N 1.789 120.647 118.700 0.263 0.000 2.289 339 N HA -0.235 4.504 4.740 -0.000 0.000 0.184 339 N C 1.390 176.944 175.510 0.073 0.000 1.016 339 N CA 1.909 55.100 53.050 0.235 0.000 0.872 339 N CB -0.900 37.731 38.487 0.241 0.000 0.973 339 N HN 0.590 nan 8.380 nan 0.000 0.433 340 N N 1.208 119.957 118.700 0.081 0.000 2.244 340 N HA -0.001 4.738 4.740 -0.000 0.000 0.183 340 N C 1.973 177.495 175.510 0.020 0.000 1.016 340 N CA 0.625 53.707 53.050 0.052 0.000 0.866 340 N CB -0.113 38.401 38.487 0.046 0.000 0.980 340 N HN 0.364 nan 8.380 nan 0.000 0.430 341 I N 1.488 122.064 120.570 0.010 0.000 2.163 341 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 341 I C 2.487 178.569 176.117 -0.059 0.000 1.085 341 I CA 1.268 62.561 61.300 -0.012 0.000 1.347 341 I CB -0.377 37.624 38.000 0.002 0.000 1.044 341 I HN 0.047 nan 8.210 nan 0.000 0.408 342 A N 0.370 123.082 122.820 -0.180 0.000 1.877 342 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 342 A C 2.030 179.535 177.584 -0.133 0.000 1.186 342 A CA 2.006 53.850 52.037 -0.321 0.000 0.620 342 A CB -0.651 17.727 19.000 -1.037 0.000 0.822 342 A HN 0.357 nan 8.150 nan 0.000 0.443 343 D N 0.067 120.437 120.400 -0.051 0.000 2.149 343 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 343 D C 2.207 178.595 176.300 0.146 0.000 0.990 343 D CA 1.548 55.636 54.000 0.147 0.000 0.839 343 D CB -0.323 40.580 40.800 0.172 0.000 0.948 343 D HN 0.435 nan 8.370 nan 0.000 0.460 344 A N 0.612 123.487 122.820 0.091 0.000 1.897 344 A HA -0.035 4.285 4.320 -0.000 0.000 0.215 344 A C 1.572 179.238 177.584 0.137 0.000 1.181 344 A CA 0.387 52.490 52.037 0.109 0.000 0.620 344 A CB -0.460 18.574 19.000 0.057 0.000 0.821 344 A HN 0.131 nan 8.150 nan 0.000 0.443 348 C N 2.171 121.588 119.300 0.196 0.000 2.413 348 C HA -0.172 4.288 4.460 -0.000 0.000 0.276 348 C C 2.443 177.450 174.990 0.028 0.000 1.236 348 C CA 2.130 61.223 59.018 0.124 0.000 1.735 348 C CB -0.917 26.902 27.740 0.131 0.000 2.031 348 C HN 0.510 nan 8.230 nan 0.000 0.474 349 K N 0.881 121.299 120.400 0.031 0.000 2.103 349 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 349 K C 2.125 178.705 176.600 -0.035 0.000 1.048 349 K CA 1.575 57.868 56.287 0.010 0.000 0.930 349 K CB -0.307 32.209 32.500 0.027 0.000 0.716 349 K HN 0.512 nan 8.250 nan 0.000 0.444 350 A N 1.431 124.198 122.820 -0.089 0.000 2.067 350 A HA -0.100 4.219 4.320 -0.000 0.000 0.219 350 A C 1.332 178.828 177.584 -0.147 0.000 1.158 350 A CA 1.175 53.135 52.037 -0.129 0.000 0.661 350 A CB -0.143 18.738 19.000 -0.198 0.000 0.801 350 A HN 0.292 nan 8.150 nan 0.000 0.452 351 N N -0.584 118.023 118.700 -0.156 0.000 2.187 351 N HA 0.291 5.030 4.740 -0.000 0.000 0.212 351 N C 0.742 176.225 175.510 -0.045 0.000 1.152 351 N CA 0.681 53.661 53.050 -0.117 0.000 0.872 351 N CB 0.793 39.185 38.487 -0.158 0.000 1.025 351 N HN 0.549 nan 8.380 nan 0.000 0.514 355 A N 1.711 124.598 122.820 0.111 0.000 2.260 355 A HA 0.634 4.954 4.320 -0.000 0.000 0.308 355 A C -0.868 176.831 177.584 0.191 0.000 1.254 355 A CA -0.644 51.471 52.037 0.131 0.000 0.874 355 A CB 0.764 19.826 19.000 0.103 0.000 1.153 355 A HN 1.527 nan 8.150 nan 0.000 0.527 356 Y N 3.407 123.745 120.300 0.065 0.000 2.434 356 Y HA 0.379 4.928 4.550 -0.001 0.000 0.341 356 Y C -0.108 175.842 175.900 0.083 0.000 0.965 356 Y CA -1.900 56.248 58.100 0.080 0.000 1.205 356 Y CB 0.465 38.984 38.460 0.099 0.000 1.121 356 Y HN 0.643 nan 8.280 nan 0.000 0.507 357 C N 7.711 127.163 119.300 0.254 0.000 2.459 357 C HA 0.615 5.075 4.460 -0.000 0.000 0.358 357 C C 1.191 176.196 174.990 0.024 0.000 1.162 357 C CA 0.410 59.472 59.018 0.074 0.000 1.559 357 C CB -1.957 25.845 27.740 0.103 0.000 2.132 357 C HN 1.104 nan 8.230 nan 0.000 0.536 358 G N 3.524 112.165 108.800 -0.265 0.000 3.137 358 G HA2 0.780 4.740 3.960 -0.000 0.000 0.163 358 G HA3 0.780 4.740 3.960 -0.000 0.000 0.163 358 G C 0.324 175.187 174.900 -0.062 0.000 1.602 358 G CA 0.379 45.293 45.100 -0.310 0.000 1.067 358 G HN 1.537 nan 8.290 nan 0.000 0.568 359 G N -2.622 106.127 108.800 -0.084 0.000 2.320 359 G HA2 0.464 4.424 3.960 -0.000 0.000 0.274 359 G HA3 0.464 4.424 3.960 -0.000 0.000 0.274 359 G C -0.921 173.949 174.900 -0.049 0.000 1.324 359 G CA 0.491 45.565 45.100 -0.043 0.000 0.957 359 G HN 1.222 nan 8.290 nan 0.000 0.481 360 T N -1.425 113.105 114.554 -0.040 0.000 2.900 360 T HA 0.464 4.814 4.350 -0.000 0.000 0.295 360 T C 1.697 176.363 174.700 -0.057 0.000 1.044 360 T CA 0.634 62.702 62.100 -0.053 0.000 0.995 360 T CB 0.772 69.614 68.868 -0.043 0.000 1.072 360 T HN 1.873 nan 8.240 nan 0.000 0.473 361 C N 3.109 122.346 119.300 -0.106 0.000 2.419 361 C HA 0.116 4.576 4.460 -0.000 0.000 0.283 361 C C 1.718 176.694 174.990 -0.024 0.000 1.373 361 C CA 0.677 59.618 59.018 -0.129 0.000 1.781 361 C CB -1.685 25.860 27.740 -0.325 0.000 1.886 361 C HN 0.822 nan 8.230 nan 0.000 0.520 362 N N 1.725 120.433 118.700 0.014 0.000 2.322 362 N HA 0.113 4.853 4.740 -0.000 0.000 0.216 362 N C 0.642 176.160 175.510 0.014 0.000 1.144 362 N CA -0.050 53.023 53.050 0.038 0.000 0.830 362 N CB -0.099 38.425 38.487 0.061 0.000 1.034 362 N HN 0.900 nan 8.380 nan 0.000 0.484 363 E N -1.863 118.352 120.200 0.026 0.000 3.032 363 E HA 0.390 4.740 4.350 -0.000 0.000 0.229 363 E C -0.206 176.415 176.600 0.035 0.000 0.857 363 E CA -0.717 55.719 56.400 0.059 0.000 1.257 363 E CB 0.189 29.961 29.700 0.120 0.000 1.676 363 E HN 0.068 nan 8.360 nan 0.000 0.480 364 T N -2.266 112.312 114.554 0.039 0.000 2.888 364 T HA 0.204 4.553 4.350 -0.000 0.000 0.288 364 T C 0.868 175.567 174.700 -0.001 0.000 1.063 364 T CA -0.374 61.735 62.100 0.015 0.000 1.010 364 T CB 1.096 69.978 68.868 0.022 0.000 1.214 364 T HN 0.571 nan 8.240 nan 0.000 0.533 365 N N 0.833 119.531 118.700 -0.003 0.000 2.149 365 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 365 N C 1.632 177.116 175.510 -0.042 0.000 1.019 365 N CA 1.127 54.170 53.050 -0.013 0.000 0.857 365 N CB -0.637 37.851 38.487 0.001 0.000 0.997 365 N HN 0.553 nan 8.380 nan 0.000 0.426 366 R N 1.385 121.843 120.500 -0.071 0.000 2.073 366 R HA 0.032 4.372 4.340 -0.000 0.000 0.229 366 R C 2.420 178.600 176.300 -0.200 0.000 1.120 366 R CA 1.648 57.633 56.100 -0.191 0.000 0.967 366 R CB -0.914 29.137 30.300 -0.415 0.000 0.862 366 R HN 0.458 nan 8.270 nan 0.000 0.436 367 S N -0.120 115.486 115.700 -0.158 0.000 2.368 367 S HA -0.061 4.408 4.470 -0.000 0.000 0.225 367 S C 2.198 176.735 174.600 -0.106 0.000 1.030 367 S CA 0.962 59.049 58.200 -0.189 0.000 0.999 367 S CB -0.622 62.503 63.200 -0.125 0.000 0.844 367 S HN 0.373 nan 8.310 nan 0.000 0.459 368 A N 2.077 124.870 122.820 -0.045 0.000 1.908 368 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 368 A C 2.155 179.715 177.584 -0.041 0.000 1.181 368 A CA 1.690 53.715 52.037 -0.021 0.000 0.627 368 A CB -0.869 18.125 19.000 -0.010 0.000 0.818 368 A HN 0.697 nan 8.150 nan 0.000 0.445 369 E N -0.439 119.722 120.200 -0.064 0.000 2.058 369 E HA -0.149 4.200 4.350 -0.000 0.000 0.194 369 E C 2.011 178.559 176.600 -0.087 0.000 0.997 369 E CA 1.464 57.823 56.400 -0.068 0.000 0.801 369 E CB -0.339 29.316 29.700 -0.075 0.000 0.746 369 E HN 0.421 nan 8.360 nan 0.000 0.450 370 V N 1.346 121.184 119.914 -0.127 0.000 2.261 370 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 370 V C 2.756 178.780 176.094 -0.116 0.000 1.047 370 V CA 2.218 64.429 62.300 -0.149 0.000 1.015 370 V CB -1.072 30.626 31.823 -0.208 0.000 0.642 370 V HN 0.522 nan 8.190 nan 0.000 0.446 371 T N -3.036 111.467 114.554 -0.085 0.000 2.915 371 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 371 T C 1.771 176.460 174.700 -0.018 0.000 1.071 371 T CA 1.852 63.932 62.100 -0.033 0.000 1.132 371 T CB -0.629 68.258 68.868 0.032 0.000 0.878 371 T HN 0.430 nan 8.240 nan 0.000 0.479 372 T N 2.359 116.903 114.554 -0.017 0.000 2.684 372 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 372 T C 2.058 176.748 174.700 -0.017 0.000 1.036 372 T CA 1.397 63.495 62.100 -0.003 0.000 1.148 372 T CB -0.519 68.347 68.868 -0.003 0.000 0.863 372 T HN 0.516 nan 8.240 nan 0.000 0.436 373 N N 0.708 119.383 118.700 -0.042 0.000 2.104 373 N HA -0.039 4.701 4.740 -0.000 0.000 0.190 373 N C 1.931 177.405 175.510 -0.061 0.000 1.024 373 N CA 1.152 54.170 53.050 -0.054 0.000 0.853 373 N CB -0.225 38.213 38.487 -0.082 0.000 1.008 373 N HN 0.381 nan 8.380 nan 0.000 0.424 374 I N 1.073 121.597 120.570 -0.076 0.000 2.252 374 I HA -0.112 4.058 4.170 -0.000 0.000 0.245 374 I C 1.729 177.820 176.117 -0.045 0.000 1.102 374 I CA 0.397 61.644 61.300 -0.088 0.000 1.385 374 I CB -0.653 37.283 38.000 -0.107 0.000 1.064 374 I HN 0.032 nan 8.210 nan 0.000 0.414 378 C N 1.308 120.620 119.300 0.020 0.000 2.673 378 C HA 0.507 4.967 4.460 -0.000 0.000 0.274 378 C C 1.764 176.779 174.990 0.042 0.000 1.276 378 C CA 0.401 59.442 59.018 0.038 0.000 1.701 378 C CB -0.880 26.874 27.740 0.023 0.000 1.836 378 C HN 1.843 nan 8.230 nan 0.000 0.596 379 G N 1.540 110.362 108.800 0.037 0.000 2.272 379 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.280 379 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.280 379 G C 0.190 175.118 174.900 0.047 0.000 1.067 379 G CA 0.249 45.373 45.100 0.038 0.000 0.902 379 G HN 0.956 nan 8.290 nan 0.000 0.500 380 A N -0.704 122.148 122.820 0.054 0.000 2.507 380 A HA 0.624 4.944 4.320 -0.000 0.000 0.235 380 A C 1.487 179.116 177.584 0.075 0.000 1.070 380 A CA 1.284 53.364 52.037 0.073 0.000 0.768 380 A CB 0.268 19.320 19.000 0.087 0.000 1.011 380 A HN 0.831 nan 8.150 nan 0.000 0.502 381 R N -0.251 120.302 120.500 0.088 0.000 2.093 381 R HA -0.014 4.325 4.340 -0.000 0.000 0.224 381 R C 0.690 177.034 176.300 0.073 0.000 1.101 381 R CA 2.034 58.176 56.100 0.071 0.000 0.979 381 R CB -0.035 30.305 30.300 0.068 0.000 0.877 381 R HN 0.897 nan 8.270 nan 0.000 0.441 382 Q N -1.175 118.695 119.800 0.117 0.000 2.522 382 Q HA 0.441 4.781 4.340 -0.000 0.000 0.285 382 Q C -1.438 174.694 176.000 0.219 0.000 0.982 382 Q CA -1.076 54.799 55.803 0.119 0.000 0.805 382 Q CB 1.865 30.616 28.738 0.022 0.000 1.457 382 Q HN -0.030 nan 8.270 nan 0.000 0.394 383 V N -0.810 119.229 119.914 0.208 0.000 2.864 383 V HA 0.716 4.836 4.120 -0.000 0.000 0.314 383 V C -0.744 175.523 176.094 0.288 0.000 1.073 383 V CA -1.125 61.323 62.300 0.248 0.000 0.956 383 V CB 1.647 33.557 31.823 0.145 0.000 1.023 383 V HN 0.821 nan 8.190 nan 0.000 0.435 384 L N 3.694 125.108 121.223 0.319 0.000 2.319 384 L HA 0.774 5.114 4.340 -0.000 0.000 0.280 384 L C 0.726 177.642 176.870 0.077 0.000 1.099 384 L CA 0.156 55.137 54.840 0.235 0.000 0.828 384 L CB 0.705 42.916 42.059 0.253 0.000 1.150 384 L HN 1.104 nan 8.230 nan 0.000 0.442 385 A N 6.721 129.541 122.820 0.000 0.000 2.444 385 A HA 0.521 4.841 4.320 -0.000 0.000 0.273 385 A C -0.134 177.412 177.584 -0.062 0.000 1.136 385 A CA -0.050 51.968 52.037 -0.032 0.000 0.799 385 A CB -0.366 18.598 19.000 -0.060 0.000 1.081 385 A HN 0.797 nan 8.150 nan 0.000 0.509 386 K N 2.526 122.905 120.400 -0.036 0.000 2.578 386 K HA 0.697 5.016 4.320 -0.000 0.000 0.287 386 K C -3.412 173.174 176.600 -0.023 0.000 1.010 386 K CA -1.638 54.626 56.287 -0.039 0.000 0.889 386 K CB 1.761 34.247 32.500 -0.024 0.000 1.514 386 K HN 0.332 nan 8.250 nan 0.000 0.424 387 P HA 0.347 nan 4.420 nan 0.000 0.338 387 P C 0.089 177.367 177.300 -0.038 0.000 1.308 387 P CA 0.455 63.538 63.100 -0.027 0.000 0.753 387 P CB 0.201 31.898 31.700 -0.006 0.000 1.579 391 V N 0.992 120.879 119.914 -0.044 0.000 0.481 391 V HA -0.422 3.698 4.120 -0.000 0.000 0.092 391 V C 2.175 178.245 176.094 -0.039 0.000 2.400 391 V CA 2.849 65.117 62.300 -0.053 0.000 3.646 391 V CB -1.489 30.306 31.823 -0.046 0.000 0.927 391 V HN 0.424 nan 8.190 nan 0.000 0.973 392 D N 0.215 120.600 120.400 -0.025 0.000 2.106 392 D HA -0.203 4.436 4.640 -0.000 0.000 0.191 392 D C 1.831 178.119 176.300 -0.020 0.000 0.997 392 D CA 2.205 56.193 54.000 -0.020 0.000 0.834 392 D CB -0.109 40.682 40.800 -0.014 0.000 0.956 392 D HN 0.810 nan 8.370 nan 0.000 0.448 393 E N 0.913 121.102 120.200 -0.018 0.000 2.106 393 E HA 0.028 4.377 4.350 -0.000 0.000 0.192 393 E C 1.455 178.044 176.600 -0.019 0.000 0.984 393 E CA 0.840 57.231 56.400 -0.015 0.000 0.806 393 E CB -0.372 29.322 29.700 -0.010 0.000 0.750 393 E HN 0.212 nan 8.360 nan 0.000 0.458 398 V N 1.447 121.359 119.914 -0.003 0.000 2.346 398 V HA -0.151 3.969 4.120 -0.000 0.000 0.244 398 V C 2.329 178.428 176.094 0.009 0.000 1.037 398 V CA 2.263 64.567 62.300 0.005 0.000 1.029 398 V CB -0.364 31.467 31.823 0.015 0.000 0.663 398 V HN 0.256 nan 8.190 nan 0.000 0.454 399 K N 1.040 121.445 120.400 0.009 0.000 2.057 399 K HA -0.139 4.180 4.320 -0.000 0.000 0.207 399 K C 1.846 178.449 176.600 0.005 0.000 1.049 399 K CA 1.690 57.983 56.287 0.011 0.000 0.931 399 K CB -0.436 32.070 32.500 0.010 0.000 0.714 399 K HN 0.415 nan 8.250 nan 0.000 0.440 400 N N 0.742 119.442 118.700 0.001 0.000 2.188 400 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 400 N C 0.526 176.034 175.510 -0.003 0.000 1.018 400 N CA 0.669 53.718 53.050 -0.002 0.000 0.858 400 N CB -0.348 38.136 38.487 -0.004 0.000 0.989 400 N HN 0.327 nan 8.380 nan 0.000 0.426 404 R N 1.161 121.661 120.500 -0.001 0.000 2.066 404 R HA 0.083 4.423 4.340 -0.000 0.000 0.232 404 R C 1.764 178.062 176.300 -0.004 0.000 1.131 404 R CA 1.529 57.628 56.100 -0.003 0.000 0.955 404 R CB -0.300 29.997 30.300 -0.005 0.000 0.851 404 R HN -0.036 nan 8.270 nan 0.000 0.432 405 V N 1.772 121.683 119.914 -0.006 0.000 2.287 405 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 405 V C 2.347 178.439 176.094 -0.003 0.000 1.053 405 V CA 1.757 64.053 62.300 -0.007 0.000 1.027 405 V CB -0.437 31.380 31.823 -0.011 0.000 0.646 405 V HN 0.293 nan 8.190 nan 0.000 0.447 406 L N -0.123 121.100 121.223 0.001 0.000 2.083 406 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 406 L C 2.716 179.588 176.870 0.003 0.000 1.083 406 L CA 1.536 56.378 54.840 0.003 0.000 0.752 406 L CB -0.823 41.239 42.059 0.006 0.000 0.899 406 L HN 0.371 nan 8.230 nan 0.000 0.433 407 A N 0.281 123.102 122.820 0.002 0.000 1.858 407 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 407 A C 2.242 179.827 177.584 0.001 0.000 1.190 407 A CA 1.562 53.600 52.037 0.002 0.000 0.617 407 A CB -0.762 18.238 19.000 0.001 0.000 0.827 407 A HN 0.353 nan 8.150 nan 0.000 0.443 408 L N -0.579 120.644 121.223 -0.000 0.000 2.093 408 L HA -0.139 4.200 4.340 -0.000 0.000 0.208 408 L C 2.492 179.362 176.870 0.000 0.000 1.085 408 L CA 0.880 55.720 54.840 -0.001 0.000 0.755 408 L CB -0.481 41.576 42.059 -0.003 0.000 0.904 408 L HN 0.245 nan 8.230 nan 0.000 0.435 409 V N 0.158 120.072 119.914 0.001 0.000 2.427 409 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 409 V C 2.638 178.734 176.094 0.004 0.000 1.051 409 V CA 1.862 64.164 62.300 0.002 0.000 1.048 409 V CB -1.196 30.628 31.823 0.002 0.000 0.666 409 V HN 0.569 nan 8.190 nan 0.000 0.456 410 G N -0.217 108.586 108.800 0.004 0.000 2.485 410 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.221 410 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.221 410 G C 1.719 176.621 174.900 0.004 0.000 1.115 410 G CA 0.665 45.767 45.100 0.004 0.000 0.751 410 G HN 0.443 nan 8.290 nan 0.000 0.567 411 R N -0.609 119.893 120.500 0.003 0.000 2.235 411 R HA 0.135 4.474 4.340 -0.000 0.000 0.213 411 R C 2.188 178.490 176.300 0.004 0.000 1.059 411 R CA 0.506 56.608 56.100 0.003 0.000 0.997 411 R CB 0.029 30.330 30.300 0.003 0.000 0.884 411 R HN 0.255 nan 8.270 nan 0.000 0.462 412 R N -0.393 120.109 120.500 0.004 0.000 2.446 412 R HA 0.118 4.458 4.340 -0.000 0.000 0.254 412 R C 0.531 176.834 176.300 0.006 0.000 0.918 412 R CA -0.156 55.947 56.100 0.005 0.000 1.069 412 R CB 0.649 30.952 30.300 0.005 0.000 1.194 412 R HN -0.037 nan 8.270 nan 0.000 0.534 413 K N 0.000 120.403 120.400 0.006 0.000 2.780 413 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 413 K CA 0.000 56.291 56.287 0.007 0.000 0.838 413 K CB 0.000 32.504 32.500 0.006 0.000 1.064 413 K HN 0.000 nan 8.250 nan 0.000 0.543