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 1pwe_1_D DATA FIRST_RESID 6 DATA SEQUENCE SLHVKTPLRD SMALSKVAGT SVFLKMDSSQ PSGSFKIRGI GHLCKMKAKQ DATA SEQUENCE GCKHFVCSSA GNAGMATAYA ARRLGLPATI VVPSTTPALT IERLKNEGAT DATA SEQUENCE VEVVGEMLDE AIQLAKALEK NNPGWVYISP FDDPLIWEGH TSLVKELKET DATA SEQUENCE LSAKPGAIVL SVGGGGLLCG VVQGLREVGW EDVPIIAMET FGAHSFHAAV DATA SEQUENCE KEGKLVTLPK ITSVAKALGV NTVGAQTLKL FYEHPIFSEV ISDQEAVTAI DATA SEQUENCE EKFVDDEKIL VEPACGAALA AVYSGVVCRL QAEARLQTPL ASLVVIVCGG DATA SEQUENCE SNISLAQLQA LKAQL 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.591 174.600 -0.014 0.000 1.055 6 S CA 0.000 58.190 58.200 -0.018 0.000 1.107 6 S CB 0.000 63.240 63.200 0.067 0.000 0.593 7 L N 2.706 123.974 121.223 0.076 0.000 2.017 7 L HA -0.034 4.306 4.340 0.000 0.000 0.208 7 L C 1.504 178.486 176.870 0.186 0.000 1.073 7 L CA 1.461 56.388 54.840 0.145 0.000 0.745 7 L CB -0.768 41.386 42.059 0.158 0.000 0.894 7 L HN 0.686 nan 8.230 nan 0.000 0.432 8 H N -0.192 118.941 119.070 0.106 0.000 2.437 8 H HA 0.518 5.074 4.556 0.000 0.000 0.338 8 H C -0.334 175.029 175.328 0.060 0.000 1.495 8 H CA -0.353 55.740 56.048 0.075 0.000 1.453 8 H CB 1.127 30.933 29.762 0.073 0.000 1.707 8 H HN -0.061 nan 8.280 nan 0.000 0.655 9 V N -2.448 117.434 119.914 -0.054 0.000 3.040 9 V HA 0.395 4.515 4.120 0.000 0.000 0.312 9 V C -0.163 175.948 176.094 0.029 0.000 1.115 9 V CA -1.364 60.869 62.300 -0.111 0.000 0.998 9 V CB 1.877 33.679 31.823 -0.034 0.000 1.042 9 V HN 0.882 nan 8.190 nan 0.000 0.433 10 K N 2.931 123.331 120.400 0.000 0.000 2.262 10 K HA 0.328 4.648 4.320 0.000 0.000 0.288 10 K C 0.332 176.960 176.600 0.047 0.000 1.090 10 K CA 0.108 56.429 56.287 0.057 0.000 0.918 10 K CB -0.017 32.502 32.500 0.031 0.000 1.139 10 K HN 1.087 nan 8.250 nan 0.000 0.462 11 T N 2.704 117.300 114.554 0.069 0.000 2.913 11 T HA 0.272 4.622 4.350 0.000 0.000 0.297 11 T C -2.030 172.693 174.700 0.037 0.000 1.029 11 T CA -1.597 60.533 62.100 0.051 0.000 1.104 11 T CB 0.857 69.764 68.868 0.064 0.000 0.964 11 T HN 0.419 nan 8.240 nan 0.000 0.532 12 P HA 0.182 nan 4.420 nan 0.000 0.270 12 P C -0.889 176.417 177.300 0.010 0.000 1.227 12 P CA -0.570 62.535 63.100 0.008 0.000 0.788 12 P CB 0.478 32.180 31.700 0.003 0.000 0.926 13 L N 1.914 123.122 121.223 -0.025 0.000 2.401 13 L HA 0.352 4.692 4.340 0.000 0.000 0.263 13 L C 0.281 177.091 176.870 -0.101 0.000 1.004 13 L CA -0.477 54.336 54.840 -0.046 0.000 0.881 13 L CB 0.584 42.591 42.059 -0.086 0.000 1.219 13 L HN 0.234 nan 8.230 nan 0.000 0.441 14 R N 1.746 122.233 120.500 -0.022 0.000 2.490 14 R HA 0.236 4.576 4.340 0.000 0.000 0.280 14 R C -0.566 175.748 176.300 0.023 0.000 1.077 14 R CA -0.487 55.607 56.100 -0.010 0.000 1.065 14 R CB 0.716 31.044 30.300 0.048 0.000 1.003 14 R HN 0.460 nan 8.270 nan 0.000 0.470 15 D N 1.424 121.834 120.400 0.017 0.000 2.499 15 D HA -0.009 4.631 4.640 0.000 0.000 0.225 15 D C -0.654 175.750 176.300 0.173 0.000 1.124 15 D CA -0.127 53.990 54.000 0.195 0.000 0.938 15 D CB 0.620 41.484 40.800 0.106 0.000 1.014 15 D HN 0.296 nan 8.370 nan 0.000 0.517 16 S N 3.816 119.629 115.700 0.188 0.000 2.457 16 S HA 0.026 4.496 4.470 0.000 0.000 0.294 16 S C 1.450 176.096 174.600 0.077 0.000 1.201 16 S CA -0.514 57.752 58.200 0.111 0.000 1.112 16 S CB 0.183 63.453 63.200 0.116 0.000 1.018 16 S HN 0.456 nan 8.310 nan 0.000 0.511 17 M N 5.661 125.295 119.600 0.056 0.000 2.229 17 M HA 0.064 4.544 4.480 0.000 0.000 0.264 17 M C 2.080 178.398 176.300 0.031 0.000 1.063 17 M CA 1.789 57.112 55.300 0.039 0.000 1.114 17 M CB -1.020 31.598 32.600 0.030 0.000 1.387 17 M HN 0.827 nan 8.290 nan 0.000 0.420 18 A N -0.727 122.116 122.820 0.038 0.000 1.854 18 A HA -0.075 4.246 4.320 0.000 0.000 0.214 18 A C 1.963 179.568 177.584 0.035 0.000 1.192 18 A CA 1.345 53.412 52.037 0.049 0.000 0.611 18 A CB -0.868 18.176 19.000 0.072 0.000 0.832 18 A HN 0.395 nan 8.150 nan 0.000 0.442 19 L N 0.117 121.349 121.223 0.014 0.000 2.201 19 L HA -0.060 4.280 4.340 0.000 0.000 0.212 19 L C 2.703 179.525 176.870 -0.079 0.000 1.105 19 L CA 1.701 56.490 54.840 -0.084 0.000 0.775 19 L CB -0.489 41.503 42.059 -0.113 0.000 0.913 19 L HN 0.284 nan 8.230 nan 0.000 0.440 20 S N -0.691 114.986 115.700 -0.038 0.000 2.368 20 S HA -0.220 4.250 4.470 0.000 0.000 0.224 20 S C 2.006 176.579 174.600 -0.045 0.000 1.029 20 S CA 1.246 59.414 58.200 -0.053 0.000 0.988 20 S CB -0.165 63.017 63.200 -0.030 0.000 0.838 20 S HN 0.381 nan 8.310 nan 0.000 0.462 21 K N 1.073 121.461 120.400 -0.019 0.000 2.063 21 K HA -0.091 4.229 4.320 0.000 0.000 0.208 21 K C 1.908 178.500 176.600 -0.014 0.000 1.048 21 K CA 1.320 57.600 56.287 -0.010 0.000 0.928 21 K CB -0.211 32.294 32.500 0.009 0.000 0.713 21 K HN 0.169 nan 8.250 nan 0.000 0.442 22 V N 0.993 120.898 119.914 -0.016 0.000 2.358 22 V HA -0.190 3.930 4.120 0.000 0.000 0.246 22 V C 2.338 178.405 176.094 -0.046 0.000 1.047 22 V CA 1.991 64.283 62.300 -0.014 0.000 1.035 22 V CB -0.470 31.349 31.823 -0.007 0.000 0.658 22 V HN 0.495 nan 8.190 nan 0.000 0.452 23 A N -0.678 122.094 122.820 -0.081 0.000 2.067 23 A HA 0.312 4.632 4.320 0.000 0.000 0.217 23 A C 2.004 179.540 177.584 -0.079 0.000 1.156 23 A CA 1.162 53.143 52.037 -0.093 0.000 0.683 23 A CB -0.545 18.379 19.000 -0.126 0.000 0.808 23 A HN 1.296 nan 8.150 nan 0.000 0.455 24 G N -1.609 107.151 108.800 -0.067 0.000 2.160 24 G HA2 -0.079 3.881 3.960 0.000 0.000 0.244 24 G HA3 -0.079 3.881 3.960 0.000 0.000 0.244 24 G C 0.288 175.142 174.900 -0.076 0.000 1.022 24 G CA 1.112 46.176 45.100 -0.060 0.000 0.741 24 G HN 1.700 nan 8.290 nan 0.000 0.508 25 T N -1.694 112.803 114.554 -0.096 0.000 2.886 25 T HA 0.556 4.906 4.350 0.000 0.000 0.330 25 T C 0.028 174.635 174.700 -0.156 0.000 1.488 25 T CA 0.625 62.652 62.100 -0.122 0.000 1.054 25 T CB 1.161 69.948 68.868 -0.135 0.000 1.348 25 T HN 0.717 nan 8.240 nan 0.000 0.489 26 S N 1.830 117.411 115.700 -0.200 0.000 2.546 26 S HA 0.371 4.841 4.470 0.000 0.000 0.290 26 S C -0.112 174.239 174.600 -0.414 0.000 1.262 26 S CA -0.318 57.710 58.200 -0.288 0.000 1.083 26 S CB -0.077 62.900 63.200 -0.372 0.000 0.859 26 S HN 0.557 nan 8.310 nan 0.000 0.495 27 V N 6.064 125.809 119.914 -0.282 0.000 2.409 27 V HA 0.465 4.585 4.120 0.000 0.000 0.291 27 V C -0.441 175.664 176.094 0.019 0.000 1.020 27 V CA -0.578 61.601 62.300 -0.202 0.000 0.848 27 V CB 0.885 32.648 31.823 -0.100 0.000 0.990 27 V HN 0.782 nan 8.190 nan 0.000 0.430 28 F N 4.769 124.706 119.950 -0.022 0.000 2.458 28 F HA 0.597 5.124 4.527 0.000 0.000 0.336 28 F C -0.050 175.757 175.800 0.010 0.000 1.114 28 F CA -1.031 56.969 58.000 -0.000 0.000 0.987 28 F CB 1.795 40.795 39.000 0.000 0.000 1.130 28 F HN 0.206 nan 8.300 nan 0.000 0.458 29 L N 3.707 125.069 121.223 0.233 0.000 2.287 29 L HA 0.385 4.725 4.340 0.000 0.000 0.287 29 L C -0.329 176.613 176.870 0.121 0.000 1.022 29 L CA -0.956 53.980 54.840 0.160 0.000 0.814 29 L CB 1.437 43.623 42.059 0.211 0.000 1.217 29 L HN 0.403 nan 8.230 nan 0.000 0.420 30 K N 4.532 124.988 120.400 0.093 0.000 2.250 30 K HA 0.272 4.592 4.320 0.000 0.000 0.280 30 K C 0.176 176.822 176.600 0.076 0.000 1.098 30 K CA -0.260 56.072 56.287 0.075 0.000 0.916 30 K CB 0.527 33.064 32.500 0.062 0.000 1.209 30 K HN 0.407 nan 8.250 nan 0.000 0.461 31 M N 3.349 122.999 119.600 0.083 0.000 3.722 31 M HA 0.004 4.484 4.480 0.000 0.000 0.183 31 M C -0.119 176.230 176.300 0.082 0.000 1.485 31 M CA 0.270 55.627 55.300 0.094 0.000 1.685 31 M CB -0.971 31.679 32.600 0.084 0.000 1.198 31 M HN 0.483 nan 8.290 nan 0.000 0.494 32 D N 0.677 121.127 120.400 0.083 0.000 2.384 32 D HA -0.097 4.543 4.640 0.000 0.000 0.222 32 D C 1.803 178.154 176.300 0.085 0.000 0.976 32 D CA 0.903 54.960 54.000 0.095 0.000 0.915 32 D CB 0.217 41.095 40.800 0.130 0.000 0.896 32 D HN 0.520 nan 8.370 nan 0.000 0.523 33 S N -1.474 114.277 115.700 0.085 0.000 2.507 33 S HA -0.058 4.412 4.470 0.000 0.000 0.235 33 S C 1.757 176.383 174.600 0.043 0.000 0.988 33 S CA 0.555 58.800 58.200 0.074 0.000 0.944 33 S CB 0.020 63.285 63.200 0.109 0.000 0.762 33 S HN -0.030 nan 8.310 nan 0.000 0.526 34 S N 1.230 116.954 115.700 0.041 0.000 2.575 34 S HA 0.221 4.691 4.470 0.000 0.000 0.215 34 S C 0.436 175.032 174.600 -0.008 0.000 0.966 34 S CA -0.270 57.939 58.200 0.015 0.000 0.911 34 S CB -0.059 63.154 63.200 0.023 0.000 0.780 34 S HN 0.501 nan 8.310 nan 0.000 0.514 35 Q N 1.489 121.286 119.800 -0.006 0.000 2.352 35 Q HA 0.158 4.498 4.340 0.000 0.000 0.260 35 Q C -1.677 174.243 176.000 -0.133 0.000 0.976 35 Q CA -1.620 54.164 55.803 -0.032 0.000 0.881 35 Q CB 0.151 28.890 28.738 0.002 0.000 1.235 35 Q HN 0.050 nan 8.270 nan 0.000 0.419 36 P HA -0.258 nan 4.420 nan 0.000 0.217 36 P C 1.499 178.450 177.300 -0.581 0.000 1.162 36 P CA 2.167 64.956 63.100 -0.518 0.000 0.901 36 P CB 0.100 31.283 31.700 -0.862 0.000 0.793 37 S N -1.696 113.713 115.700 -0.485 0.000 2.387 37 S HA -0.094 4.376 4.470 0.000 0.000 0.230 37 S C 1.672 176.165 174.600 -0.179 0.000 1.035 37 S CA 2.105 60.130 58.200 -0.293 0.000 1.014 37 S CB -1.074 62.030 63.200 -0.160 0.000 0.836 37 S HN 0.347 nan 8.310 nan 0.000 0.466 38 G N -0.492 108.222 108.800 -0.143 0.000 2.227 38 G HA2 -0.043 3.917 3.960 0.000 0.000 0.168 38 G HA3 -0.043 3.917 3.960 0.000 0.000 0.168 38 G C 0.101 174.976 174.900 -0.042 0.000 1.006 38 G CA 0.342 45.395 45.100 -0.077 0.000 0.684 38 G HN 1.706 nan 8.290 nan 0.000 0.489 39 S N -0.855 114.805 115.700 -0.066 0.000 2.625 39 S HA 0.646 5.116 4.470 0.000 0.000 0.271 39 S C 0.744 175.300 174.600 -0.072 0.000 1.161 39 S CA -0.061 58.115 58.200 -0.039 0.000 0.820 39 S CB 0.699 63.836 63.200 -0.106 0.000 1.137 39 S HN 1.324 nan 8.310 nan 0.000 0.470 40 F N 0.853 120.762 119.950 -0.067 0.000 2.269 40 F HA 0.219 4.746 4.527 0.000 0.000 0.301 40 F C 1.802 177.527 175.800 -0.126 0.000 1.082 40 F CA 0.909 58.849 58.000 -0.100 0.000 1.360 40 F CB -0.617 38.289 39.000 -0.157 0.000 1.041 40 F HN 0.554 nan 8.300 nan 0.000 0.512 41 K N 0.546 120.140 120.400 -1.343 0.000 2.228 41 K HA -0.203 4.117 4.320 0.000 0.000 0.205 41 K C 1.903 178.346 176.600 -0.261 0.000 1.045 41 K CA 1.566 57.277 56.287 -0.961 0.000 0.931 41 K CB -0.549 31.516 32.500 -0.725 0.000 0.727 41 K HN 0.380 nan 8.250 nan 0.000 0.458 42 I N 1.506 121.980 120.570 -0.158 0.000 2.756 42 I HA -0.210 3.960 4.170 0.000 0.000 0.262 42 I C 1.785 177.948 176.117 0.075 0.000 1.225 42 I CA 1.099 62.395 61.300 -0.005 0.000 1.472 42 I CB -0.105 37.910 38.000 0.025 0.000 1.094 42 I HN 0.046 nan 8.210 nan 0.000 0.454 43 R N 0.006 120.544 120.500 0.062 0.000 2.092 43 R HA -0.090 4.250 4.340 0.000 0.000 0.226 43 R C 2.336 178.704 176.300 0.113 0.000 1.140 43 R CA 1.638 57.741 56.100 0.003 0.000 0.910 43 R CB -1.384 28.917 30.300 0.002 0.000 0.822 43 R HN 0.464 nan 8.270 nan 0.000 0.433 44 G N 1.439 110.422 108.800 0.305 0.000 2.421 44 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 44 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 44 G C 1.419 176.339 174.900 0.033 0.000 1.171 44 G CA 0.577 45.675 45.100 -0.003 0.000 0.775 44 G HN 0.080 nan 8.290 nan 0.000 0.543 45 I N 1.818 122.427 120.570 0.066 0.000 2.179 45 I HA -0.085 4.085 4.170 0.000 0.000 0.242 45 I C 3.053 179.158 176.117 -0.021 0.000 1.088 45 I CA 1.440 62.740 61.300 -0.001 0.000 1.357 45 I CB -1.585 36.401 38.000 -0.024 0.000 1.051 45 I HN 0.240 nan 8.210 nan 0.000 0.409 46 G N -0.248 108.569 108.800 0.029 0.000 2.418 46 G HA2 -0.322 3.638 3.960 0.000 0.000 0.217 46 G HA3 -0.322 3.638 3.960 0.000 0.000 0.217 46 G C 1.638 176.567 174.900 0.049 0.000 1.158 46 G CA 1.217 46.337 45.100 0.034 0.000 0.771 46 G HN 0.426 nan 8.290 nan 0.000 0.545 47 H N 0.108 119.186 119.070 0.013 0.000 2.293 47 H HA 0.015 4.572 4.556 0.000 0.000 0.300 47 H C 2.367 177.692 175.328 -0.005 0.000 1.082 47 H CA 1.413 57.468 56.048 0.011 0.000 1.308 47 H CB -0.316 29.439 29.762 -0.013 0.000 1.375 47 H HN 0.144 nan 8.280 nan 0.000 0.495 48 L N 0.013 121.184 121.223 -0.086 0.000 2.042 48 L HA -0.218 4.122 4.340 0.000 0.000 0.210 48 L C 2.293 179.130 176.870 -0.054 0.000 1.076 48 L CA 1.903 56.679 54.840 -0.106 0.000 0.749 48 L CB -1.313 40.720 42.059 -0.043 0.000 0.893 48 L HN 0.521 nan 8.230 nan 0.000 0.432 49 C N 0.034 119.303 119.300 -0.051 0.000 2.429 49 C HA -0.172 4.288 4.460 0.000 0.000 0.277 49 C C 2.855 177.880 174.990 0.058 0.000 1.262 49 C CA 1.187 60.194 59.018 -0.017 0.000 1.733 49 C CB -0.715 26.744 27.740 -0.468 0.000 2.010 49 C HN 0.515 nan 8.230 nan 0.000 0.483 50 K N 0.044 120.413 120.400 -0.051 0.000 2.097 50 K HA -0.197 4.123 4.320 0.000 0.000 0.206 50 K C 2.024 178.597 176.600 -0.044 0.000 1.049 50 K CA 1.573 57.838 56.287 -0.036 0.000 0.933 50 K CB -0.259 32.212 32.500 -0.049 0.000 0.717 50 K HN 0.276 nan 8.250 nan 0.000 0.442 51 M N 1.295 120.820 119.600 -0.125 0.000 2.086 51 M HA -0.136 4.344 4.480 0.000 0.000 0.261 51 M C 1.734 178.015 176.300 -0.031 0.000 1.067 51 M CA 1.687 56.916 55.300 -0.120 0.000 1.116 51 M CB -0.040 32.436 32.600 -0.207 0.000 1.348 51 M HN -0.042 nan 8.290 nan 0.000 0.407 52 K N -0.195 120.220 120.400 0.024 0.000 2.097 52 K HA 0.015 4.335 4.320 0.000 0.000 0.205 52 K C 2.041 178.659 176.600 0.029 0.000 1.050 52 K CA 1.432 57.743 56.287 0.039 0.000 0.938 52 K CB -0.963 31.594 32.500 0.094 0.000 0.718 52 K HN 0.444 nan 8.250 nan 0.000 0.442 53 A N 1.597 124.483 122.820 0.111 0.000 1.883 53 A HA -0.214 4.106 4.320 0.000 0.000 0.217 53 A C 2.186 179.781 177.584 0.018 0.000 1.186 53 A CA 1.918 54.003 52.037 0.080 0.000 0.624 53 A CB -0.371 18.709 19.000 0.133 0.000 0.822 53 A HN 0.167 nan 8.150 nan 0.000 0.444 54 K N -0.071 120.336 120.400 0.011 0.000 2.063 54 K HA -0.144 4.176 4.320 0.000 0.000 0.208 54 K C 1.919 178.514 176.600 -0.008 0.000 1.048 54 K CA 1.719 58.004 56.287 -0.003 0.000 0.928 54 K CB -0.231 32.263 32.500 -0.010 0.000 0.713 54 K HN 0.651 nan 8.250 nan 0.000 0.442 55 Q N -1.028 118.765 119.800 -0.012 0.000 2.491 55 Q HA 0.096 4.436 4.340 0.000 0.000 0.214 55 Q C 0.563 176.552 176.000 -0.019 0.000 0.970 55 Q CA 0.532 56.326 55.803 -0.015 0.000 0.960 55 Q CB 0.408 29.136 28.738 -0.016 0.000 0.996 55 Q HN 0.538 nan 8.270 nan 0.000 0.524 56 G N 0.578 109.364 108.800 -0.022 0.000 2.175 56 G HA2 -0.322 3.638 3.960 0.000 0.000 0.244 56 G HA3 -0.322 3.638 3.960 0.000 0.000 0.244 56 G C 0.345 175.215 174.900 -0.051 0.000 0.982 56 G CA -0.160 44.924 45.100 -0.026 0.000 0.641 56 G HN 0.490 nan 8.290 nan 0.000 0.527 57 C N 1.759 121.004 119.300 -0.092 0.000 2.502 57 C HA 0.472 4.932 4.460 0.000 0.000 0.404 57 C C 1.838 176.703 174.990 -0.210 0.000 1.409 57 C CA 1.273 60.174 59.018 -0.196 0.000 1.648 57 C CB 0.065 27.583 27.740 -0.369 0.000 2.571 57 C HN 0.711 nan 8.230 nan 0.000 0.601 58 K N 3.009 123.290 120.400 -0.199 0.000 2.438 58 K HA 0.285 4.605 4.320 0.000 0.000 0.206 58 K C -0.023 176.416 176.600 -0.269 0.000 1.081 58 K CA -0.107 56.088 56.287 -0.154 0.000 1.053 58 K CB 0.188 32.685 32.500 -0.005 0.000 0.908 58 K HN 0.901 nan 8.250 nan 0.000 0.556 59 H N -0.628 118.046 119.070 -0.659 0.000 3.151 59 H HA 0.304 4.860 4.556 0.000 0.000 0.333 59 H C -1.832 172.978 175.328 -0.863 0.000 1.093 59 H CA -0.749 54.765 56.048 -0.889 0.000 1.342 59 H CB 1.041 29.755 29.762 -1.748 0.000 1.983 59 H HN -0.030 nan 8.280 nan 0.000 0.503 60 F N 3.925 123.788 119.950 -0.144 0.000 2.443 60 F HA 0.566 5.093 4.527 0.000 0.000 0.335 60 F C -0.394 175.450 175.800 0.074 0.000 1.104 60 F CA -0.696 57.288 58.000 -0.027 0.000 1.013 60 F CB 1.694 40.657 39.000 -0.062 0.000 1.136 60 F HN 0.159 nan 8.300 nan 0.000 0.470 61 V N 2.532 122.634 119.914 0.313 0.000 2.656 61 V HA 0.555 4.675 4.120 0.000 0.000 0.307 61 V C -0.927 175.390 176.094 0.373 0.000 1.051 61 V CA -0.833 61.659 62.300 0.320 0.000 0.893 61 V CB 1.966 34.001 31.823 0.354 0.000 0.999 61 V HN 0.960 nan 8.190 nan 0.000 0.426 62 C N 3.103 122.584 119.300 0.302 0.000 2.888 62 C HA 0.680 5.140 4.460 0.000 0.000 0.308 62 C C 0.860 176.011 174.990 0.268 0.000 1.213 62 C CA 0.195 59.355 59.018 0.237 0.000 1.461 62 C CB 1.885 29.686 27.740 0.102 0.000 1.934 62 C HN 1.043 nan 8.230 nan 0.000 0.474 63 S N 2.152 118.027 115.700 0.291 0.000 2.651 63 S HA 0.373 4.843 4.470 0.000 0.000 0.246 63 S C -0.164 174.513 174.600 0.128 0.000 1.039 63 S CA -0.231 58.102 58.200 0.221 0.000 1.013 63 S CB -0.104 63.262 63.200 0.277 0.000 0.861 63 S HN 0.671 nan 8.310 nan 0.000 0.485 64 S N 1.145 116.901 115.700 0.095 0.000 2.478 64 S HA 0.709 5.179 4.470 0.000 0.000 0.312 64 S C 0.799 175.430 174.600 0.052 0.000 1.094 64 S CA -0.430 57.807 58.200 0.063 0.000 1.081 64 S CB 1.637 64.868 63.200 0.052 0.000 1.007 64 S HN 0.549 nan 8.310 nan 0.000 0.475 65 A N 2.839 125.686 122.820 0.045 0.000 2.208 65 A HA 0.409 4.729 4.320 0.000 0.000 0.209 65 A C 1.251 178.852 177.584 0.028 0.000 1.161 65 A CA 0.700 52.759 52.037 0.038 0.000 0.782 65 A CB -0.445 18.576 19.000 0.036 0.000 0.816 65 A HN 0.780 nan 8.150 nan 0.000 0.477 66 G N -0.590 108.225 108.800 0.026 0.000 2.783 66 G HA2 0.162 4.122 3.960 0.000 0.000 0.182 66 G HA3 0.162 4.122 3.960 0.000 0.000 0.182 66 G C 0.739 175.639 174.900 0.001 0.000 1.516 66 G CA 0.130 45.240 45.100 0.017 0.000 1.079 66 G HN 0.249 nan 8.290 nan 0.000 0.573 67 N N 0.564 119.257 118.700 -0.013 0.000 2.094 67 N HA -0.182 4.558 4.740 0.000 0.000 0.191 67 N C 2.402 177.873 175.510 -0.066 0.000 1.023 67 N CA 1.454 54.474 53.050 -0.051 0.000 0.857 67 N CB -0.545 37.893 38.487 -0.082 0.000 1.013 67 N HN 0.426 nan 8.380 nan 0.000 0.426 68 A N 0.862 123.655 122.820 -0.045 0.000 1.883 68 A HA -0.048 4.272 4.320 0.000 0.000 0.217 68 A C 2.445 180.017 177.584 -0.021 0.000 1.186 68 A CA 2.052 54.067 52.037 -0.036 0.000 0.624 68 A CB -1.213 17.788 19.000 0.002 0.000 0.822 68 A HN 0.379 nan 8.150 nan 0.000 0.444 69 G N -1.220 107.580 108.800 0.000 0.000 2.402 69 G HA2 -0.159 3.801 3.960 0.000 0.000 0.216 69 G HA3 -0.159 3.801 3.960 0.000 0.000 0.216 69 G C 1.524 176.428 174.900 0.006 0.000 1.162 69 G CA 1.154 46.263 45.100 0.014 0.000 0.777 69 G HN 0.307 nan 8.290 nan 0.000 0.539 70 M N 1.294 120.893 119.600 -0.001 0.000 2.108 70 M HA -0.025 4.455 4.480 0.000 0.000 0.261 70 M C 3.013 179.320 176.300 0.011 0.000 1.066 70 M CA 1.419 56.721 55.300 0.003 0.000 1.107 70 M CB -1.238 31.351 32.600 -0.017 0.000 1.356 70 M HN 0.330 nan 8.290 nan 0.000 0.406 71 A N -0.297 122.511 122.820 -0.020 0.000 1.883 71 A HA -0.161 4.159 4.320 0.000 0.000 0.217 71 A C 2.319 179.895 177.584 -0.014 0.000 1.186 71 A CA 2.411 54.441 52.037 -0.012 0.000 0.624 71 A CB -1.178 17.784 19.000 -0.062 0.000 0.822 71 A HN 0.489 nan 8.150 nan 0.000 0.444 72 T N 0.342 114.864 114.554 -0.053 0.000 2.674 72 T HA -0.054 4.296 4.350 0.000 0.000 0.265 72 T C 2.259 176.880 174.700 -0.132 0.000 1.039 72 T CA 1.829 63.855 62.100 -0.122 0.000 1.150 72 T CB -0.577 68.255 68.868 -0.061 0.000 0.864 72 T HN 0.622 nan 8.240 nan 0.000 0.427 73 A N 0.620 123.415 122.820 -0.042 0.000 1.883 73 A HA -0.155 4.165 4.320 0.000 0.000 0.217 73 A C 2.126 179.689 177.584 -0.035 0.000 1.186 73 A CA 1.934 53.953 52.037 -0.030 0.000 0.624 73 A CB -1.136 17.872 19.000 0.013 0.000 0.822 73 A HN 0.614 nan 8.150 nan 0.000 0.444 74 Y N 0.564 120.805 120.300 -0.099 0.000 2.145 74 Y HA -0.077 4.473 4.550 0.000 0.000 0.286 74 Y C 2.658 178.487 175.900 -0.119 0.000 1.145 74 Y CA 1.306 59.353 58.100 -0.089 0.000 1.148 74 Y CB -0.614 37.804 38.460 -0.069 0.000 0.981 74 Y HN 0.311 nan 8.280 nan 0.000 0.507 75 A N 0.673 123.378 122.820 -0.191 0.000 1.877 75 A HA -0.146 4.175 4.320 0.000 0.000 0.216 75 A C 2.462 179.801 177.584 -0.407 0.000 1.186 75 A CA 2.144 53.985 52.037 -0.328 0.000 0.620 75 A CB -1.607 17.213 19.000 -0.300 0.000 0.822 75 A HN 0.632 nan 8.150 nan 0.000 0.443 76 A N -0.445 122.128 122.820 -0.412 0.000 1.865 76 A HA -0.222 4.098 4.320 0.000 0.000 0.217 76 A C 2.273 179.738 177.584 -0.199 0.000 1.191 76 A CA 1.918 53.785 52.037 -0.284 0.000 0.623 76 A CB -0.597 18.303 19.000 -0.166 0.000 0.826 76 A HN 0.544 nan 8.150 nan 0.000 0.444 77 R N -0.922 119.443 120.500 -0.224 0.000 2.096 77 R HA -0.170 4.170 4.340 0.000 0.000 0.240 77 R C 2.372 178.528 176.300 -0.239 0.000 1.139 77 R CA 1.623 57.602 56.100 -0.202 0.000 0.952 77 R CB -0.206 29.980 30.300 -0.191 0.000 0.854 77 R HN 0.371 nan 8.270 nan 0.000 0.436 78 R N 0.343 120.613 120.500 -0.384 0.000 2.120 78 R HA -0.086 4.254 4.340 0.000 0.000 0.234 78 R C 1.980 178.162 176.300 -0.198 0.000 1.123 78 R CA 0.955 56.849 56.100 -0.343 0.000 0.975 78 R CB -0.402 29.587 30.300 -0.519 0.000 0.866 78 R HN 0.342 nan 8.270 nan 0.000 0.446 79 L N 0.161 121.281 121.223 -0.171 0.000 2.627 79 L HA 0.193 4.533 4.340 0.000 0.000 0.232 79 L C 0.803 177.643 176.870 -0.050 0.000 1.150 79 L CA 0.234 55.025 54.840 -0.082 0.000 0.917 79 L CB -0.127 41.911 42.059 -0.034 0.000 1.104 79 L HN 0.296 nan 8.230 nan 0.000 0.445 80 G N 0.976 109.729 108.800 -0.078 0.000 2.249 80 G HA2 -0.284 3.676 3.960 0.000 0.000 0.273 80 G HA3 -0.284 3.676 3.960 0.000 0.000 0.273 80 G C -0.102 174.767 174.900 -0.053 0.000 1.036 80 G CA 0.319 45.382 45.100 -0.062 0.000 0.824 80 G HN 0.305 nan 8.290 nan 0.000 0.504 81 L N -0.869 120.325 121.223 -0.048 0.000 2.333 81 L HA 0.608 4.948 4.340 0.000 0.000 0.263 81 L C -2.182 174.609 176.870 -0.133 0.000 1.014 81 L CA -2.725 52.081 54.840 -0.057 0.000 0.820 81 L CB 2.296 44.394 42.059 0.064 0.000 1.352 81 L HN -0.138 nan 8.230 nan 0.000 0.421 82 P HA 0.385 nan 4.420 nan 0.000 0.274 82 P C -1.478 175.476 177.300 -0.576 0.000 1.237 82 P CA -0.373 62.414 63.100 -0.522 0.000 0.793 82 P CB 1.068 32.255 31.700 -0.854 0.000 0.977 83 A N 0.792 123.391 122.820 -0.368 0.000 2.427 83 A HA 0.661 4.981 4.320 0.000 0.000 0.298 83 A C -0.948 176.667 177.584 0.051 0.000 1.036 83 A CA -0.338 51.644 52.037 -0.093 0.000 0.701 83 A CB 0.988 19.974 19.000 -0.023 0.000 1.250 83 A HN 0.381 nan 8.150 nan 0.000 0.412 84 T N 3.545 118.219 114.554 0.201 0.000 2.809 84 T HA 0.520 4.870 4.350 0.000 0.000 0.284 84 T C -0.442 174.356 174.700 0.163 0.000 0.992 84 T CA -0.269 61.951 62.100 0.201 0.000 0.957 84 T CB 0.577 69.598 68.868 0.255 0.000 0.942 84 T HN 0.451 nan 8.240 nan 0.000 0.439 85 I N 3.801 124.446 120.570 0.125 0.000 2.354 85 I HA 0.400 4.570 4.170 0.000 0.000 0.292 85 I C 0.007 176.190 176.117 0.109 0.000 0.989 85 I CA -0.924 60.445 61.300 0.116 0.000 1.188 85 I CB 1.336 39.386 38.000 0.083 0.000 1.342 85 I HN 0.296 nan 8.210 nan 0.000 0.457 86 V N 7.146 127.132 119.914 0.120 0.000 2.394 86 V HA 0.541 4.661 4.120 0.000 0.000 0.282 86 V C 0.150 176.292 176.094 0.080 0.000 1.031 86 V CA -0.593 61.765 62.300 0.095 0.000 0.881 86 V CB 1.864 33.743 31.823 0.094 0.000 0.982 86 V HN 0.599 nan 8.190 nan 0.000 0.451 87 V N 3.805 123.755 119.914 0.061 0.000 3.007 87 V HA 0.788 4.908 4.120 0.000 0.000 0.311 87 V C -2.746 173.371 176.094 0.038 0.000 1.120 87 V CA -2.455 59.875 62.300 0.050 0.000 0.980 87 V CB 2.440 34.290 31.823 0.046 0.000 1.033 87 V HN 0.648 nan 8.190 nan 0.000 0.429 88 P HA 0.166 nan 4.420 nan 0.000 0.274 88 P C 0.926 178.241 177.300 0.024 0.000 1.237 88 P CA 0.418 63.532 63.100 0.025 0.000 0.793 88 P CB 1.404 33.117 31.700 0.022 0.000 0.977 89 S N -0.094 115.618 115.700 0.020 0.000 2.469 89 S HA -0.107 4.363 4.470 0.000 0.000 0.238 89 S C 1.192 175.803 174.600 0.018 0.000 0.998 89 S CA 1.395 59.607 58.200 0.019 0.000 0.957 89 S CB -1.705 61.505 63.200 0.016 0.000 0.764 89 S HN 0.634 nan 8.310 nan 0.000 0.514 90 T N -0.014 114.551 114.554 0.018 0.000 3.406 90 T HA 0.302 4.652 4.350 0.000 0.000 0.244 90 T C 0.057 174.769 174.700 0.020 0.000 0.949 90 T CA -0.444 61.667 62.100 0.018 0.000 0.926 90 T CB -0.576 68.302 68.868 0.017 0.000 1.089 90 T HN 0.208 nan 8.240 nan 0.000 0.604 91 T N 3.781 118.348 114.554 0.021 0.000 2.824 91 T HA 0.506 4.856 4.350 0.000 0.000 0.280 91 T C -2.572 172.140 174.700 0.021 0.000 0.995 91 T CA -1.298 60.816 62.100 0.023 0.000 1.009 91 T CB 1.376 70.260 68.868 0.026 0.000 0.955 91 T HN 0.096 nan 8.240 nan 0.000 0.452 92 P HA 0.252 nan 4.420 nan 0.000 0.268 92 P C 0.493 177.805 177.300 0.019 0.000 1.204 92 P CA -0.267 62.844 63.100 0.018 0.000 0.768 92 P CB 0.473 32.183 31.700 0.018 0.000 0.842 93 A N 3.782 126.612 122.820 0.017 0.000 1.940 93 A HA -0.169 4.151 4.320 0.000 0.000 0.219 93 A C 1.903 179.497 177.584 0.017 0.000 1.176 93 A CA 1.330 53.377 52.037 0.017 0.000 0.631 93 A CB -1.145 17.865 19.000 0.016 0.000 0.814 93 A HN 0.534 nan 8.150 nan 0.000 0.446 94 L N -0.196 121.036 121.223 0.016 0.000 2.083 94 L HA -0.115 4.225 4.340 0.000 0.000 0.209 94 L C 2.515 179.395 176.870 0.017 0.000 1.083 94 L CA 2.457 57.306 54.840 0.015 0.000 0.752 94 L CB -1.664 40.403 42.059 0.014 0.000 0.899 94 L HN 0.408 nan 8.230 nan 0.000 0.433 95 T N -0.161 114.404 114.554 0.018 0.000 2.821 95 T HA -0.093 4.257 4.350 0.000 0.000 0.267 95 T C 2.034 176.747 174.700 0.022 0.000 1.046 95 T CA 0.940 63.052 62.100 0.019 0.000 1.139 95 T CB 0.007 68.887 68.868 0.021 0.000 0.871 95 T HN 0.217 nan 8.240 nan 0.000 0.454 96 I N 0.900 121.483 120.570 0.023 0.000 2.315 96 I HA -0.115 4.055 4.170 0.000 0.000 0.248 96 I C 2.685 178.817 176.117 0.024 0.000 1.117 96 I CA 0.989 62.305 61.300 0.026 0.000 1.404 96 I CB -0.270 37.746 38.000 0.027 0.000 1.071 96 I HN 0.123 nan 8.210 nan 0.000 0.419 97 E N 0.726 120.939 120.200 0.021 0.000 2.077 97 E HA -0.212 4.138 4.350 0.000 0.000 0.193 97 E C 2.198 178.809 176.600 0.019 0.000 0.989 97 E CA 0.998 57.410 56.400 0.019 0.000 0.800 97 E CB -0.302 29.408 29.700 0.017 0.000 0.746 97 E HN 0.394 nan 8.360 nan 0.000 0.452 98 R N 0.020 120.530 120.500 0.018 0.000 2.091 98 R HA -0.152 4.188 4.340 0.000 0.000 0.238 98 R C 2.285 178.597 176.300 0.021 0.000 1.136 98 R CA 0.913 57.023 56.100 0.017 0.000 0.959 98 R CB -0.178 30.131 30.300 0.014 0.000 0.856 98 R HN 0.076 nan 8.270 nan 0.000 0.437 99 L N 1.167 122.404 121.223 0.023 0.000 1.994 99 L HA -0.181 4.159 4.340 0.000 0.000 0.208 99 L C 2.103 178.989 176.870 0.027 0.000 1.071 99 L CA 1.843 56.699 54.840 0.027 0.000 0.745 99 L CB -0.700 41.377 42.059 0.031 0.000 0.892 99 L HN 0.059 nan 8.230 nan 0.000 0.431 100 K N -0.558 119.857 120.400 0.026 0.000 2.103 100 K HA -0.158 4.162 4.320 0.000 0.000 0.207 100 K C 1.595 178.208 176.600 0.020 0.000 1.048 100 K CA 1.326 57.627 56.287 0.024 0.000 0.930 100 K CB -0.193 32.322 32.500 0.024 0.000 0.716 100 K HN 0.301 nan 8.250 nan 0.000 0.444 101 N N 1.056 119.768 118.700 0.021 0.000 2.609 101 N HA -0.101 4.639 4.740 0.000 0.000 0.190 101 N C 0.564 176.089 175.510 0.026 0.000 1.157 101 N CA 0.770 53.832 53.050 0.021 0.000 0.918 101 N CB 0.193 38.691 38.487 0.020 0.000 0.978 101 N HN 0.205 nan 8.380 nan 0.000 0.448 102 E N -0.546 119.671 120.200 0.029 0.000 2.476 102 E HA 0.158 4.508 4.350 0.000 0.000 0.196 102 E C 0.904 177.511 176.600 0.012 0.000 1.029 102 E CA -0.178 56.245 56.400 0.039 0.000 0.896 102 E CB 0.127 29.860 29.700 0.055 0.000 1.012 102 E HN 0.320 nan 8.360 nan 0.000 0.475 103 G N 1.260 110.063 108.800 0.005 0.000 2.143 103 G HA2 -0.295 3.665 3.960 0.000 0.000 0.249 103 G HA3 -0.295 3.665 3.960 0.000 0.000 0.249 103 G C 0.494 175.385 174.900 -0.016 0.000 0.981 103 G CA 0.300 45.393 45.100 -0.010 0.000 0.665 103 G HN 0.490 nan 8.290 nan 0.000 0.528 104 A N -0.447 122.372 122.820 -0.001 0.000 2.286 104 A HA 0.815 5.135 4.320 0.000 0.000 0.286 104 A C 0.561 178.161 177.584 0.026 0.000 1.097 104 A CA 0.636 52.676 52.037 0.005 0.000 0.821 104 A CB 0.785 19.796 19.000 0.018 0.000 1.076 104 A HN 0.650 nan 8.150 nan 0.000 0.490 105 T N 1.037 115.619 114.554 0.047 0.000 2.806 105 T HA 0.485 4.835 4.350 0.000 0.000 0.290 105 T C -0.451 174.296 174.700 0.079 0.000 0.966 105 T CA -0.111 62.031 62.100 0.071 0.000 1.060 105 T CB 0.819 69.753 68.868 0.110 0.000 0.927 105 T HN 0.402 nan 8.240 nan 0.000 0.485 106 V N 3.635 123.589 119.914 0.067 0.000 2.357 106 V HA 0.369 4.489 4.120 0.000 0.000 0.284 106 V C -0.008 176.126 176.094 0.066 0.000 1.018 106 V CA -0.792 61.547 62.300 0.066 0.000 0.841 106 V CB 1.507 33.360 31.823 0.051 0.000 0.991 106 V HN 0.751 nan 8.190 nan 0.000 0.437 107 E N 3.763 124.008 120.200 0.074 0.000 2.014 107 E HA 0.376 4.726 4.350 0.000 0.000 0.275 107 E C -0.732 175.900 176.600 0.053 0.000 0.997 107 E CA -0.166 56.273 56.400 0.066 0.000 0.804 107 E CB 1.255 31.001 29.700 0.077 0.000 1.090 107 E HN 0.480 nan 8.360 nan 0.000 0.401 108 V N 5.657 125.597 119.914 0.043 0.000 2.389 108 V HA 0.183 4.303 4.120 0.000 0.000 0.264 108 V C 0.544 176.656 176.094 0.029 0.000 1.049 108 V CA -0.305 62.016 62.300 0.035 0.000 0.932 108 V CB 0.924 32.766 31.823 0.031 0.000 1.011 108 V HN 0.498 nan 8.190 nan 0.000 0.475 109 V N 4.853 124.783 119.914 0.028 0.000 3.842 109 V HA 0.760 4.880 4.120 0.000 0.000 0.281 109 V C 1.281 177.385 176.094 0.017 0.000 1.228 109 V CA 0.423 62.735 62.300 0.021 0.000 0.897 109 V CB 1.818 33.653 31.823 0.020 0.000 1.257 109 V HN 0.873 nan 8.190 nan 0.000 0.451 110 G N -0.304 108.504 108.800 0.013 0.000 2.486 110 G HA2 0.128 4.088 3.960 0.000 0.000 0.272 110 G HA3 0.128 4.088 3.960 0.000 0.000 0.272 110 G C 0.538 175.445 174.900 0.012 0.000 1.426 110 G CA 0.560 45.667 45.100 0.011 0.000 1.058 110 G HN 0.895 nan 8.290 nan 0.000 0.531 111 E N -1.669 118.538 120.200 0.011 0.000 2.400 111 E HA 0.104 4.454 4.350 0.000 0.000 0.195 111 E C 0.910 177.517 176.600 0.011 0.000 1.012 111 E CA 0.039 56.446 56.400 0.012 0.000 0.875 111 E CB 0.022 29.729 29.700 0.011 0.000 0.859 111 E HN 0.308 nan 8.360 nan 0.000 0.498 112 M N 1.748 121.353 119.600 0.008 0.000 2.156 112 M HA 0.085 4.565 4.480 0.000 0.000 0.345 112 M C 0.131 176.434 176.300 0.005 0.000 1.398 112 M CA -0.543 54.761 55.300 0.006 0.000 1.148 112 M CB 1.138 33.740 32.600 0.004 0.000 1.663 112 M HN 0.110 nan 8.290 nan 0.000 0.464 113 L N 2.626 123.851 121.223 0.004 0.000 2.051 113 L HA -0.280 4.060 4.340 0.000 0.000 0.214 113 L C 1.887 178.755 176.870 -0.002 0.000 1.076 113 L CA 1.938 56.779 54.840 0.002 0.000 0.758 113 L CB -0.899 41.157 42.059 -0.006 0.000 0.890 113 L HN 0.679 nan 8.230 nan 0.000 0.433 114 D N -0.978 119.419 120.400 -0.005 0.000 2.221 114 D HA -0.217 4.423 4.640 0.000 0.000 0.204 114 D C 2.036 178.330 176.300 -0.010 0.000 0.982 114 D CA 1.040 55.035 54.000 -0.009 0.000 0.857 114 D CB 0.220 41.016 40.800 -0.007 0.000 0.934 114 D HN 0.541 nan 8.370 nan 0.000 0.475 115 E N 0.601 120.798 120.200 -0.005 0.000 2.047 115 E HA -0.148 4.202 4.350 0.000 0.000 0.191 115 E C 2.131 178.728 176.600 -0.005 0.000 0.987 115 E CA 0.836 57.233 56.400 -0.006 0.000 0.799 115 E CB 0.074 29.774 29.700 -0.000 0.000 0.752 115 E HN 0.130 nan 8.360 nan 0.000 0.449 116 A N 1.188 124.011 122.820 0.006 0.000 1.883 116 A HA -0.212 4.108 4.320 0.000 0.000 0.217 116 A C 2.159 179.748 177.584 0.009 0.000 1.186 116 A CA 1.504 53.552 52.037 0.018 0.000 0.624 116 A CB -0.754 18.266 19.000 0.033 0.000 0.822 116 A HN 0.295 nan 8.150 nan 0.000 0.444 117 I N -0.441 120.131 120.570 0.002 0.000 2.163 117 I HA -0.335 3.835 4.170 0.000 0.000 0.243 117 I C 2.826 178.881 176.117 -0.102 0.000 1.085 117 I CA 1.716 63.003 61.300 -0.022 0.000 1.347 117 I CB -0.536 37.463 38.000 -0.002 0.000 1.044 117 I HN 0.463 nan 8.210 nan 0.000 0.408 118 Q N 0.076 119.834 119.800 -0.071 0.000 2.119 118 Q HA -0.211 4.129 4.340 0.000 0.000 0.201 118 Q C 2.296 178.241 176.000 -0.093 0.000 0.972 118 Q CA 1.219 56.971 55.803 -0.085 0.000 0.847 118 Q CB -0.271 28.436 28.738 -0.052 0.000 0.903 118 Q HN 0.403 nan 8.270 nan 0.000 0.433 119 L N 1.028 122.212 121.223 -0.064 0.000 2.017 119 L HA -0.107 4.233 4.340 0.000 0.000 0.208 119 L C 2.226 179.056 176.870 -0.066 0.000 1.073 119 L CA 2.084 56.894 54.840 -0.051 0.000 0.745 119 L CB -0.929 41.120 42.059 -0.017 0.000 0.894 119 L HN 0.101 nan 8.230 nan 0.000 0.432 120 A N -0.396 122.375 122.820 -0.082 0.000 1.865 120 A HA -0.268 4.052 4.320 0.000 0.000 0.217 120 A C 2.364 179.802 177.584 -0.242 0.000 1.191 120 A CA 2.230 54.203 52.037 -0.107 0.000 0.623 120 A CB -0.598 18.322 19.000 -0.134 0.000 0.826 120 A HN 0.530 nan 8.150 nan 0.000 0.444 121 K N -0.550 119.621 120.400 -0.381 0.000 2.097 121 K HA -0.039 4.281 4.320 0.000 0.000 0.206 121 K C 2.324 178.822 176.600 -0.169 0.000 1.049 121 K CA 1.040 57.122 56.287 -0.341 0.000 0.933 121 K CB -0.318 32.001 32.500 -0.302 0.000 0.717 121 K HN 0.456 nan 8.250 nan 0.000 0.442 122 A N 1.485 124.222 122.820 -0.139 0.000 1.902 122 A HA -0.135 4.185 4.320 0.000 0.000 0.217 122 A C 2.117 179.612 177.584 -0.149 0.000 1.181 122 A CA 1.222 53.187 52.037 -0.120 0.000 0.623 122 A CB -0.624 18.315 19.000 -0.102 0.000 0.818 122 A HN 0.155 nan 8.150 nan 0.000 0.443 123 L N -0.745 120.395 121.223 -0.138 0.000 2.083 123 L HA -0.220 4.120 4.340 0.000 0.000 0.209 123 L C 2.690 179.426 176.870 -0.224 0.000 1.083 123 L CA 1.887 56.596 54.840 -0.218 0.000 0.752 123 L CB -0.446 41.598 42.059 -0.025 0.000 0.899 123 L HN 0.643 nan 8.230 nan 0.000 0.433 124 E N 0.753 120.938 120.200 -0.025 0.000 2.047 124 E HA -0.290 4.060 4.350 0.000 0.000 0.191 124 E C 2.236 178.810 176.600 -0.043 0.000 0.987 124 E CA 1.372 57.812 56.400 0.067 0.000 0.799 124 E CB 0.048 29.808 29.700 0.100 0.000 0.752 124 E HN 0.307 nan 8.360 nan 0.000 0.449 125 K N 0.119 120.471 120.400 -0.080 0.000 2.097 125 K HA -0.144 4.176 4.320 0.000 0.000 0.206 125 K C 1.672 178.193 176.600 -0.131 0.000 1.049 125 K CA 1.620 57.857 56.287 -0.084 0.000 0.933 125 K CB 0.003 32.458 32.500 -0.075 0.000 0.717 125 K HN 0.020 nan 8.250 nan 0.000 0.442 126 N N 0.502 119.083 118.700 -0.198 0.000 2.463 126 N HA 0.003 4.743 4.740 0.000 0.000 0.181 126 N C -0.829 174.483 175.510 -0.330 0.000 1.078 126 N CA 0.353 53.261 53.050 -0.236 0.000 0.902 126 N CB 0.303 38.644 38.487 -0.243 0.000 0.970 126 N HN 0.142 nan 8.380 nan 0.000 0.451 127 N N 0.522 118.945 118.700 -0.461 0.000 2.442 127 N HA 0.291 5.031 4.740 0.000 0.000 0.274 127 N C -2.856 172.478 175.510 -0.294 0.000 1.002 127 N CA -1.293 51.394 53.050 -0.605 0.000 0.910 127 N CB 1.937 39.486 38.487 -1.565 0.000 1.244 127 N HN -0.080 nan 8.380 nan 0.000 0.492 128 P HA 0.118 nan 4.420 nan 0.000 0.267 128 P C 0.919 178.293 177.300 0.123 0.000 1.209 128 P CA 0.657 63.755 63.100 -0.004 0.000 0.763 128 P CB 0.499 32.193 31.700 -0.010 0.000 0.816 129 G N 1.124 110.002 108.800 0.130 0.000 2.195 129 G HA2 -0.198 3.762 3.960 0.000 0.000 0.246 129 G HA3 -0.198 3.762 3.960 0.000 0.000 0.246 129 G C -0.512 174.505 174.900 0.196 0.000 0.984 129 G CA -0.733 44.453 45.100 0.143 0.000 0.633 129 G HN 0.331 nan 8.290 nan 0.000 0.525 130 W N 0.482 121.732 121.300 -0.083 0.000 2.287 130 W HA 0.622 5.282 4.660 0.000 0.000 0.313 130 W C 0.213 176.688 176.519 -0.073 0.000 1.267 130 W CA -0.710 56.582 57.345 -0.088 0.000 1.201 130 W CB 1.338 30.745 29.460 -0.089 0.000 1.196 130 W HN 0.136 nan 8.180 nan 0.000 0.536 131 V N 4.862 124.798 119.914 0.037 0.000 2.487 131 V HA 0.209 4.329 4.120 0.000 0.000 0.298 131 V C -0.891 175.339 176.094 0.225 0.000 1.028 131 V CA -1.483 60.861 62.300 0.073 0.000 0.860 131 V CB 1.143 32.923 31.823 -0.071 0.000 0.991 131 V HN 0.381 nan 8.190 nan 0.000 0.427 132 Y N 5.572 125.943 120.300 0.117 0.000 2.404 132 Y HA 0.470 5.020 4.550 0.000 0.000 0.344 132 Y C 0.030 176.011 175.900 0.134 0.000 0.995 132 Y CA -0.888 57.293 58.100 0.134 0.000 1.201 132 Y CB 0.784 39.310 38.460 0.111 0.000 1.151 132 Y HN 0.443 nan 8.280 nan 0.000 0.517 133 I N 6.344 126.837 120.570 -0.129 0.000 2.291 133 I HA 0.065 4.235 4.170 0.000 0.000 0.292 133 I C 0.029 175.851 176.117 -0.493 0.000 1.064 133 I CA 0.162 61.344 61.300 -0.195 0.000 1.269 133 I CB 0.484 38.461 38.000 -0.038 0.000 1.418 133 I HN 0.553 nan 8.210 nan 0.000 0.485 134 S N 8.771 124.194 115.700 -0.461 0.000 2.542 134 S HA 0.453 4.923 4.470 0.000 0.000 0.245 134 S C -1.695 172.889 174.600 -0.027 0.000 1.325 134 S CA -1.235 56.748 58.200 -0.362 0.000 1.176 134 S CB 0.949 63.883 63.200 -0.444 0.000 1.045 134 S HN 0.264 nan 8.310 nan 0.000 0.481 135 P HA -0.048 nan 4.420 nan 0.000 0.223 135 P C 0.951 178.503 177.300 0.420 0.000 1.144 135 P CA 0.579 63.819 63.100 0.234 0.000 0.783 135 P CB -0.010 31.830 31.700 0.234 0.000 0.771 136 F N 1.483 121.549 119.950 0.194 0.000 2.186 136 F HA -0.175 4.352 4.527 0.000 0.000 0.299 136 F C 0.755 176.736 175.800 0.302 0.000 1.090 136 F CA 1.681 59.812 58.000 0.219 0.000 1.307 136 F CB 0.060 39.148 39.000 0.145 0.000 1.019 136 F HN -0.004 nan 8.300 nan 0.000 0.489 137 D N -2.836 117.746 120.400 0.303 0.000 2.538 137 D HA 0.083 4.723 4.640 0.000 0.000 0.241 137 D C -0.576 175.749 176.300 0.042 0.000 1.297 137 D CA -0.225 53.894 54.000 0.198 0.000 0.804 137 D CB -0.542 40.391 40.800 0.221 0.000 1.122 137 D HN 0.035 nan 8.370 nan 0.000 0.519 138 D N 1.878 122.225 120.400 -0.089 0.000 2.467 138 D HA 0.154 4.794 4.640 0.000 0.000 0.220 138 D C -1.321 174.425 176.300 -0.923 0.000 1.103 138 D CA -2.321 51.479 54.000 -0.333 0.000 0.886 138 D CB 1.784 42.459 40.800 -0.207 0.000 1.025 138 D HN -0.098 nan 8.370 nan 0.000 0.514 139 P HA -0.171 nan 4.420 nan 0.000 0.222 139 P C 1.553 178.256 177.300 -0.994 0.000 1.142 139 P CA 0.252 62.223 63.100 -1.882 0.000 0.788 139 P CB 0.582 31.705 31.700 -0.961 0.000 0.767 140 L N -0.583 120.283 121.223 -0.595 0.000 2.131 140 L HA -0.090 4.250 4.340 0.000 0.000 0.210 140 L C 2.674 179.364 176.870 -0.300 0.000 1.092 140 L CA 1.439 56.087 54.840 -0.318 0.000 0.759 140 L CB -1.183 40.762 42.059 -0.191 0.000 0.903 140 L HN -0.079 nan 8.230 nan 0.000 0.435 141 I N -2.081 118.234 120.570 -0.426 0.000 2.252 141 I HA -0.277 3.893 4.170 0.000 0.000 0.245 141 I C 2.129 177.982 176.117 -0.439 0.000 1.102 141 I CA 0.831 61.932 61.300 -0.332 0.000 1.385 141 I CB -0.439 37.436 38.000 -0.207 0.000 1.064 141 I HN 0.350 nan 8.210 nan 0.000 0.414 142 W N 1.503 122.630 121.300 -0.289 0.000 2.358 142 W HA -0.118 4.542 4.660 -0.000 0.000 0.303 142 W C 2.360 178.734 176.519 -0.242 0.000 1.208 142 W CA 0.534 57.715 57.345 -0.273 0.000 1.274 142 W CB -1.542 27.893 29.460 -0.043 0.000 1.138 142 W HN 0.234 nan 8.180 nan 0.000 0.515 143 E N -0.113 120.081 120.200 -0.009 0.000 2.160 143 E HA -0.141 4.209 4.350 0.000 0.000 0.195 143 E C 2.466 179.000 176.600 -0.109 0.000 0.991 143 E CA 1.342 57.722 56.400 -0.033 0.000 0.810 143 E CB -0.665 28.996 29.700 -0.065 0.000 0.742 143 E HN 0.287 nan 8.360 nan 0.000 0.466 144 G N 0.200 108.890 108.800 -0.184 0.000 2.509 144 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 144 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 144 G C 1.062 175.908 174.900 -0.089 0.000 1.124 144 G CA 0.388 45.371 45.100 -0.195 0.000 0.776 144 G HN 0.264 nan 8.290 nan 0.000 0.547 145 H N -0.198 118.892 119.070 0.034 0.000 2.529 145 H HA 0.041 4.597 4.556 0.000 0.000 0.277 145 H C 2.645 177.966 175.328 -0.011 0.000 0.999 145 H CA 0.954 57.041 56.048 0.065 0.000 1.256 145 H CB -0.653 29.230 29.762 0.201 0.000 1.402 145 H HN 0.180 nan 8.280 nan 0.000 0.566 146 T N 0.989 115.586 114.554 0.071 0.000 2.751 146 T HA -0.226 4.124 4.350 0.000 0.000 0.268 146 T C 2.311 176.994 174.700 -0.028 0.000 1.045 146 T CA 1.989 64.091 62.100 0.004 0.000 1.142 146 T CB -0.224 68.620 68.868 -0.040 0.000 0.851 146 T HN 0.664 nan 8.240 nan 0.000 0.474 147 S N 1.030 116.693 115.700 -0.063 0.000 2.402 147 S HA -0.137 4.333 4.470 0.000 0.000 0.233 147 S C 1.962 176.557 174.600 -0.007 0.000 1.030 147 S CA 1.400 59.565 58.200 -0.058 0.000 1.003 147 S CB -0.871 62.230 63.200 -0.165 0.000 0.813 147 S HN 0.611 nan 8.310 nan 0.000 0.477 148 L N 1.142 122.366 121.223 0.002 0.000 1.989 148 L HA -0.096 4.244 4.340 0.000 0.000 0.211 148 L C 2.509 179.396 176.870 0.029 0.000 1.071 148 L CA 1.731 56.589 54.840 0.031 0.000 0.749 148 L CB -0.437 41.638 42.059 0.026 0.000 0.890 148 L HN 0.262 nan 8.230 nan 0.000 0.431 149 V N -0.001 119.919 119.914 0.011 0.000 2.427 149 V HA -0.274 3.846 4.120 0.000 0.000 0.248 149 V C 2.493 178.542 176.094 -0.074 0.000 1.051 149 V CA 1.929 64.230 62.300 0.001 0.000 1.048 149 V CB -0.573 31.244 31.823 -0.011 0.000 0.666 149 V HN 0.452 nan 8.190 nan 0.000 0.456 150 K N -0.102 120.250 120.400 -0.080 0.000 2.103 150 K HA -0.238 4.082 4.320 0.000 0.000 0.207 150 K C 2.123 178.684 176.600 -0.065 0.000 1.048 150 K CA 1.792 58.014 56.287 -0.108 0.000 0.930 150 K CB -0.183 32.277 32.500 -0.068 0.000 0.716 150 K HN 0.547 nan 8.250 nan 0.000 0.444 151 E N 0.763 120.960 120.200 -0.004 0.000 2.106 151 E HA -0.128 4.222 4.350 0.000 0.000 0.192 151 E C 2.002 178.630 176.600 0.046 0.000 0.984 151 E CA 0.779 57.197 56.400 0.030 0.000 0.806 151 E CB 0.006 29.742 29.700 0.061 0.000 0.750 151 E HN 0.222 nan 8.360 nan 0.000 0.458 152 L N 0.785 122.052 121.223 0.074 0.000 2.046 152 L HA -0.199 4.141 4.340 0.000 0.000 0.208 152 L C 2.501 179.510 176.870 0.232 0.000 1.077 152 L CA 1.003 55.953 54.840 0.184 0.000 0.747 152 L CB -0.384 41.854 42.059 0.299 0.000 0.896 152 L HN 0.046 nan 8.230 nan 0.000 0.432 153 K N 1.367 121.747 120.400 -0.032 0.000 2.032 153 K HA -0.239 4.081 4.320 0.000 0.000 0.209 153 K C 1.897 178.502 176.600 0.007 0.000 1.048 153 K CA 2.076 58.223 56.287 -0.233 0.000 0.927 153 K CB -0.188 31.979 32.500 -0.555 0.000 0.712 153 K HN 0.558 nan 8.250 nan 0.000 0.441 154 E N -1.709 118.487 120.200 -0.006 0.000 2.358 154 E HA -0.057 4.293 4.350 0.000 0.000 0.195 154 E C 1.091 177.720 176.600 0.048 0.000 1.010 154 E CA 1.248 57.659 56.400 0.018 0.000 0.856 154 E CB 0.035 29.735 29.700 -0.000 0.000 0.795 154 E HN 0.166 nan 8.360 nan 0.000 0.504 155 T N 0.814 115.411 114.554 0.072 0.000 3.046 155 T HA 0.199 4.549 4.350 0.000 0.000 0.242 155 T C 0.674 175.419 174.700 0.076 0.000 1.018 155 T CA -0.144 61.988 62.100 0.055 0.000 1.131 155 T CB 0.087 68.973 68.868 0.030 0.000 0.904 155 T HN 0.032 nan 8.240 nan 0.000 0.459 156 L N 2.743 124.061 121.223 0.159 0.000 2.416 156 L HA 0.173 4.513 4.340 0.000 0.000 0.272 156 L C 1.791 178.766 176.870 0.176 0.000 1.161 156 L CA -0.448 54.499 54.840 0.178 0.000 0.845 156 L CB 0.999 43.214 42.059 0.260 0.000 1.119 156 L HN 0.296 nan 8.230 nan 0.000 0.464 157 S N 1.668 117.442 115.700 0.123 0.000 2.387 157 S HA 0.096 4.566 4.470 0.000 0.000 0.226 157 S C 0.686 175.350 174.600 0.107 0.000 1.026 157 S CA 0.305 58.567 58.200 0.103 0.000 0.972 157 S CB 0.099 63.342 63.200 0.073 0.000 0.814 157 S HN 0.678 nan 8.310 nan 0.000 0.477 158 A N 1.777 124.644 122.820 0.078 0.000 2.386 158 A HA 0.616 4.936 4.320 0.000 0.000 0.311 158 A C -0.326 177.172 177.584 -0.143 0.000 1.068 158 A CA -1.159 50.881 52.037 0.005 0.000 0.743 158 A CB 0.999 19.987 19.000 -0.019 0.000 1.258 158 A HN 0.474 nan 8.150 nan 0.000 0.429 159 K N 3.015 123.209 120.400 -0.343 0.000 2.489 159 K HA 0.235 4.555 4.320 0.000 0.000 0.278 159 K C -2.260 173.957 176.600 -0.637 0.000 1.000 159 K CA -0.614 55.060 56.287 -1.023 0.000 1.012 159 K CB 0.123 31.795 32.500 -1.380 0.000 0.903 159 K HN 0.412 nan 8.250 nan 0.000 0.485 160 P HA -0.040 nan 4.420 nan 0.000 0.269 160 P C 0.543 177.678 177.300 -0.276 0.000 1.215 160 P CA -0.037 62.862 63.100 -0.335 0.000 0.780 160 P CB 1.007 32.565 31.700 -0.237 0.000 0.898 161 G N 1.458 110.132 108.800 -0.211 0.000 2.422 161 G HA2 0.147 4.107 3.960 0.000 0.000 0.218 161 G HA3 0.147 4.107 3.960 0.000 0.000 0.218 161 G C 0.477 175.293 174.900 -0.139 0.000 1.146 161 G CA 1.009 46.006 45.100 -0.171 0.000 0.769 161 G HN 0.915 nan 8.290 nan 0.000 0.547 162 A N -1.427 121.315 122.820 -0.131 0.000 2.581 162 A HA 0.645 4.965 4.320 0.000 0.000 0.290 162 A C -1.917 175.631 177.584 -0.061 0.000 1.119 162 A CA -0.470 51.518 52.037 -0.083 0.000 0.670 162 A CB 1.361 20.297 19.000 -0.107 0.000 1.280 162 A HN 0.397 nan 8.150 nan 0.000 0.425 163 I N 1.617 122.179 120.570 -0.014 0.000 2.497 163 I HA 0.487 4.657 4.170 0.000 0.000 0.284 163 I C -1.375 174.737 176.117 -0.009 0.000 1.060 163 I CA -0.515 60.785 61.300 0.000 0.000 1.071 163 I CB 1.273 39.303 38.000 0.049 0.000 1.216 163 I HN 0.370 nan 8.210 nan 0.000 0.442 164 V N 8.269 128.158 119.914 -0.041 0.000 2.432 164 V HA 0.460 4.580 4.120 0.000 0.000 0.275 164 V C -0.082 175.969 176.094 -0.071 0.000 1.043 164 V CA -0.422 61.843 62.300 -0.058 0.000 0.925 164 V CB 1.330 33.101 31.823 -0.086 0.000 0.985 164 V HN 0.604 nan 8.190 nan 0.000 0.466 165 L N 2.853 124.031 121.223 -0.075 0.000 2.415 165 L HA 0.780 5.120 4.340 0.000 0.000 0.256 165 L C -0.313 176.491 176.870 -0.110 0.000 1.010 165 L CA -0.726 54.047 54.840 -0.112 0.000 0.826 165 L CB 2.044 44.021 42.059 -0.137 0.000 1.405 165 L HN 0.350 nan 8.230 nan 0.000 0.410 166 S N 0.435 116.056 115.700 -0.131 0.000 2.411 166 S HA 0.423 4.893 4.470 0.000 0.000 0.294 166 S C 1.166 175.702 174.600 -0.107 0.000 1.115 166 S CA -0.450 57.688 58.200 -0.104 0.000 1.071 166 S CB 0.570 63.718 63.200 -0.087 0.000 0.967 166 S HN 0.573 nan 8.310 nan 0.000 0.488 167 V N 6.081 125.943 119.914 -0.087 0.000 2.317 167 V HA -0.090 4.030 4.120 0.000 0.000 0.251 167 V C 2.239 178.300 176.094 -0.055 0.000 1.065 167 V CA 1.894 64.144 62.300 -0.084 0.000 1.049 167 V CB -2.117 29.659 31.823 -0.077 0.000 0.651 167 V HN 1.233 nan 8.190 nan 0.000 0.450 168 G N 0.008 108.793 108.800 -0.024 0.000 2.634 168 G HA2 -0.325 3.635 3.960 0.000 0.000 0.309 168 G HA3 -0.325 3.635 3.960 0.000 0.000 0.309 168 G C 0.974 175.895 174.900 0.034 0.000 1.265 168 G CA 0.421 45.535 45.100 0.024 0.000 0.998 168 G HN 1.032 nan 8.290 nan 0.000 0.551 169 G N -0.483 108.363 108.800 0.076 0.000 2.650 169 G HA2 0.454 4.414 3.960 0.000 0.000 0.214 169 G HA3 0.454 4.414 3.960 0.000 0.000 0.214 169 G C 1.756 176.659 174.900 0.005 0.000 1.136 169 G CA 1.820 46.974 45.100 0.088 0.000 0.789 169 G HN 2.550 nan 8.290 nan 0.000 0.536 170 G N -1.048 107.728 108.800 -0.040 0.000 2.307 170 G HA2 -0.153 3.807 3.960 0.000 0.000 0.210 170 G HA3 -0.153 3.807 3.960 0.000 0.000 0.210 170 G C 1.457 176.232 174.900 -0.208 0.000 1.005 170 G CA 0.668 45.674 45.100 -0.157 0.000 0.634 170 G HN 0.969 nan 8.290 nan 0.000 0.496 171 G N 0.979 109.733 108.800 -0.077 0.000 2.491 171 G HA2 -0.019 3.941 3.960 0.000 0.000 0.218 171 G HA3 -0.019 3.941 3.960 0.000 0.000 0.218 171 G C 1.812 176.815 174.900 0.171 0.000 1.180 171 G CA 1.866 47.015 45.100 0.081 0.000 0.774 171 G HN 1.119 nan 8.290 nan 0.000 0.562 172 L N 0.126 121.356 121.223 0.011 0.000 2.042 172 L HA -0.031 4.309 4.340 0.000 0.000 0.210 172 L C 2.583 179.328 176.870 -0.207 0.000 1.076 172 L CA 1.842 56.458 54.840 -0.374 0.000 0.749 172 L CB -0.610 40.931 42.059 -0.862 0.000 0.893 172 L HN 0.239 nan 8.230 nan 0.000 0.432 173 L N -0.737 120.386 121.223 -0.166 0.000 1.970 173 L HA -0.249 4.091 4.340 0.000 0.000 0.212 173 L C 2.565 179.365 176.870 -0.116 0.000 1.071 173 L CA 2.233 56.993 54.840 -0.133 0.000 0.751 173 L CB -1.193 40.792 42.059 -0.123 0.000 0.889 173 L HN 0.413 nan 8.230 nan 0.000 0.432 174 C N 0.263 119.475 119.300 -0.146 0.000 2.398 174 C HA -0.125 4.335 4.460 0.000 0.000 0.276 174 C C 2.788 177.783 174.990 0.008 0.000 1.222 174 C CA 0.790 59.735 59.018 -0.120 0.000 1.746 174 C CB -2.104 25.448 27.740 -0.312 0.000 2.039 174 C HN 0.790 nan 8.230 nan 0.000 0.470 175 G N -0.057 108.803 108.800 0.100 0.000 2.422 175 G HA2 -0.137 3.823 3.960 0.000 0.000 0.218 175 G HA3 -0.137 3.823 3.960 0.000 0.000 0.218 175 G C 1.668 176.595 174.900 0.046 0.000 1.146 175 G CA 1.208 46.401 45.100 0.155 0.000 0.769 175 G HN 0.416 nan 8.290 nan 0.000 0.547 176 V N 0.775 120.677 119.914 -0.020 0.000 2.358 176 V HA -0.170 3.950 4.120 0.000 0.000 0.246 176 V C 3.079 179.121 176.094 -0.088 0.000 1.047 176 V CA 1.766 64.036 62.300 -0.050 0.000 1.035 176 V CB -0.105 31.673 31.823 -0.075 0.000 0.658 176 V HN 0.380 nan 8.190 nan 0.000 0.452 177 V N -1.004 118.811 119.914 -0.166 0.000 2.453 177 V HA -0.273 3.847 4.120 0.000 0.000 0.247 177 V C 2.139 178.143 176.094 -0.149 0.000 1.048 177 V CA 2.099 64.205 62.300 -0.324 0.000 1.049 177 V CB -0.606 30.936 31.823 -0.469 0.000 0.672 177 V HN 0.586 nan 8.190 nan 0.000 0.457 178 Q N 0.669 120.433 119.800 -0.061 0.000 2.170 178 Q HA -0.007 4.333 4.340 0.000 0.000 0.203 178 Q C 2.262 178.250 176.000 -0.019 0.000 0.976 178 Q CA 1.767 57.562 55.803 -0.012 0.000 0.858 178 Q CB -0.518 28.240 28.738 0.033 0.000 0.907 178 Q HN 0.791 nan 8.270 nan 0.000 0.433 179 G N 0.093 108.879 108.800 -0.023 0.000 2.396 179 G HA2 -0.173 3.787 3.960 0.000 0.000 0.214 179 G HA3 -0.173 3.787 3.960 0.000 0.000 0.214 179 G C 1.252 176.126 174.900 -0.043 0.000 1.166 179 G CA 0.079 45.157 45.100 -0.035 0.000 0.793 179 G HN 0.145 nan 8.290 nan 0.000 0.533 180 L N 0.795 122.016 121.223 -0.004 0.000 2.079 180 L HA 0.007 4.347 4.340 0.000 0.000 0.210 180 L C 2.906 179.815 176.870 0.067 0.000 1.081 180 L CA 1.389 56.280 54.840 0.084 0.000 0.752 180 L CB -0.712 41.424 42.059 0.128 0.000 0.896 180 L HN 0.179 nan 8.230 nan 0.000 0.433 181 R N -0.235 120.285 120.500 0.033 0.000 2.075 181 R HA -0.166 4.174 4.340 0.000 0.000 0.230 181 R C 1.980 178.276 176.300 -0.007 0.000 1.140 181 R CA 1.643 57.767 56.100 0.040 0.000 0.928 181 R CB -0.531 29.788 30.300 0.032 0.000 0.834 181 R HN 0.560 nan 8.270 nan 0.000 0.429 182 E N 0.495 120.675 120.200 -0.034 0.000 2.396 182 E HA -0.132 4.218 4.350 0.000 0.000 0.200 182 E C 1.544 178.076 176.600 -0.113 0.000 1.023 182 E CA 0.950 57.315 56.400 -0.058 0.000 0.857 182 E CB -0.062 29.605 29.700 -0.054 0.000 0.775 182 E HN 0.143 nan 8.360 nan 0.000 0.525 183 V N 0.497 120.306 119.914 -0.176 0.000 3.506 183 V HA 0.123 4.243 4.120 0.000 0.000 0.263 183 V C 1.477 177.345 176.094 -0.378 0.000 1.203 183 V CA 1.022 63.108 62.300 -0.356 0.000 1.133 183 V CB 0.272 31.752 31.823 -0.572 0.000 0.802 183 V HN 0.604 nan 8.190 nan 0.000 0.459 184 G N -1.072 107.637 108.800 -0.152 0.000 2.141 184 G HA2 -0.229 3.731 3.960 0.000 0.000 0.231 184 G HA3 -0.229 3.731 3.960 0.000 0.000 0.231 184 G C -0.002 175.028 174.900 0.218 0.000 0.984 184 G CA 0.048 45.145 45.100 -0.005 0.000 0.660 184 G HN 0.439 nan 8.290 nan 0.000 0.525 185 W N 2.178 123.506 121.300 0.048 0.000 2.817 185 W HA 0.376 5.036 4.660 0.000 0.000 0.433 185 W C 1.463 178.039 176.519 0.095 0.000 0.838 185 W CA -0.374 57.006 57.345 0.058 0.000 2.356 185 W CB -0.271 29.223 29.460 0.057 0.000 1.216 185 W HN 0.547 nan 8.180 nan 0.000 0.793 186 E N 0.626 120.995 120.200 0.282 0.000 2.393 186 E HA -0.229 4.121 4.350 0.000 0.000 0.201 186 E C 0.683 177.376 176.600 0.156 0.000 1.025 186 E CA 1.694 58.243 56.400 0.249 0.000 0.856 186 E CB -0.410 29.384 29.700 0.157 0.000 0.771 186 E HN 0.334 nan 8.360 nan 0.000 0.526 187 D N 0.565 121.028 120.400 0.105 0.000 2.407 187 D HA 0.015 4.655 4.640 0.000 0.000 0.208 187 D C 0.514 176.797 176.300 -0.029 0.000 1.083 187 D CA -0.338 53.649 54.000 -0.021 0.000 0.844 187 D CB -0.187 40.605 40.800 -0.013 0.000 0.967 187 D HN -0.034 nan 8.370 nan 0.000 0.506 188 V N 4.145 124.100 119.914 0.069 0.000 2.425 188 V HA 0.129 4.249 4.120 0.000 0.000 0.276 188 V C -1.821 174.336 176.094 0.105 0.000 1.017 188 V CA -0.953 61.378 62.300 0.052 0.000 1.062 188 V CB 0.146 32.013 31.823 0.072 0.000 0.997 188 V HN 0.147 nan 8.190 nan 0.000 0.476 189 P HA 0.204 nan 4.420 nan 0.000 0.268 189 P C -0.562 176.856 177.300 0.196 0.000 1.205 189 P CA 0.029 63.217 63.100 0.147 0.000 0.771 189 P CB 1.081 32.925 31.700 0.241 0.000 0.858 190 I N 3.850 124.580 120.570 0.267 0.000 2.362 190 I HA 0.324 4.494 4.170 0.000 0.000 0.289 190 I C 0.650 176.902 176.117 0.226 0.000 0.994 190 I CA -0.878 60.546 61.300 0.207 0.000 1.158 190 I CB 1.253 39.372 38.000 0.198 0.000 1.315 190 I HN 0.143 nan 8.210 nan 0.000 0.451 191 I N 6.460 127.102 120.570 0.120 0.000 2.276 191 I HA 0.271 4.441 4.170 0.000 0.000 0.290 191 I C 0.623 176.772 176.117 0.052 0.000 1.109 191 I CA -0.278 61.080 61.300 0.098 0.000 1.229 191 I CB 0.831 38.816 38.000 -0.025 0.000 1.452 191 I HN 0.594 nan 8.210 nan 0.000 0.497 192 A N 8.445 131.314 122.820 0.082 0.000 2.437 192 A HA 0.533 4.853 4.320 0.000 0.000 0.303 192 A C 0.253 177.828 177.584 -0.016 0.000 1.324 192 A CA -0.421 51.627 52.037 0.018 0.000 0.983 192 A CB 0.014 19.027 19.000 0.022 0.000 1.142 192 A HN 0.554 nan 8.150 nan 0.000 0.541 193 M N 2.129 121.701 119.600 -0.047 0.000 2.288 193 M HA 0.469 4.949 4.480 0.000 0.000 0.334 193 M C 0.416 176.667 176.300 -0.082 0.000 1.150 193 M CA 0.048 55.305 55.300 -0.071 0.000 1.118 193 M CB 0.571 33.121 32.600 -0.082 0.000 1.501 193 M HN 0.899 nan 8.290 nan 0.000 0.462 194 E N -0.072 120.065 120.200 -0.105 0.000 2.429 194 E HA 0.584 4.934 4.350 0.000 0.000 0.280 194 E C -1.514 174.993 176.600 -0.154 0.000 1.068 194 E CA -0.903 55.437 56.400 -0.099 0.000 0.837 194 E CB 1.296 30.952 29.700 -0.074 0.000 1.357 194 E HN 0.591 nan 8.360 nan 0.000 0.455 195 T N -0.757 113.724 114.554 -0.121 0.000 2.943 195 T HA 0.564 4.914 4.350 0.000 0.000 0.284 195 T C -0.067 174.573 174.700 -0.100 0.000 1.015 195 T CA -0.731 61.268 62.100 -0.168 0.000 1.042 195 T CB 0.382 69.205 68.868 -0.075 0.000 1.055 195 T HN 0.287 nan 8.240 nan 0.000 0.500 196 F N 1.050 120.996 119.950 -0.005 0.000 2.553 196 F HA 0.492 5.019 4.527 0.000 0.000 0.356 196 F C 1.430 177.221 175.800 -0.016 0.000 1.142 196 F CA 0.243 58.235 58.000 -0.013 0.000 1.322 196 F CB 0.002 38.988 39.000 -0.025 0.000 1.126 196 F HN 0.954 nan 8.300 nan 0.000 0.599 197 G N 0.251 109.174 108.800 0.206 0.000 2.857 197 G HA2 0.541 4.501 3.960 0.000 0.000 0.217 197 G HA3 0.541 4.501 3.960 0.000 0.000 0.217 197 G C 0.277 175.164 174.900 -0.020 0.000 1.357 197 G CA -0.165 44.986 45.100 0.085 0.000 1.033 197 G HN 0.777 nan 8.290 nan 0.000 0.571 198 A N -1.743 120.980 122.820 -0.162 0.000 2.085 198 A HA 0.419 4.739 4.320 0.000 0.000 0.208 198 A C 0.686 177.916 177.584 -0.589 0.000 1.191 198 A CA 0.588 52.379 52.037 -0.410 0.000 0.799 198 A CB -0.102 18.554 19.000 -0.574 0.000 0.877 198 A HN 0.628 nan 8.150 nan 0.000 0.473 199 H N -0.715 118.306 119.070 -0.083 0.000 2.747 199 H HA 0.654 5.210 4.556 0.000 0.000 0.371 199 H C -0.306 174.899 175.328 -0.205 0.000 1.161 199 H CA -0.115 55.833 56.048 -0.167 0.000 1.167 199 H CB 1.846 31.477 29.762 -0.217 0.000 1.732 199 H HN 0.256 nan 8.280 nan 0.000 0.544 200 S N 0.770 116.376 115.700 -0.157 0.000 2.667 200 S HA 0.700 5.170 4.470 0.000 0.000 0.292 200 S C -1.074 173.298 174.600 -0.379 0.000 1.126 200 S CA -0.972 57.133 58.200 -0.159 0.000 0.881 200 S CB 1.404 64.588 63.200 -0.026 0.000 1.132 200 S HN 0.346 nan 8.310 nan 0.000 0.492 201 F N 0.027 119.969 119.950 -0.013 0.000 2.497 201 F HA 0.474 5.001 4.527 0.000 0.000 0.331 201 F C 0.519 176.289 175.800 -0.050 0.000 1.060 201 F CA -0.903 57.085 58.000 -0.019 0.000 0.989 201 F CB 0.700 39.740 39.000 0.067 0.000 1.245 201 F HN 0.593 nan 8.300 nan 0.000 0.486 202 H N 0.629 119.837 119.070 0.230 0.000 3.004 202 H HA 0.368 4.924 4.556 0.000 0.000 0.316 202 H C 0.306 175.714 175.328 0.133 0.000 1.014 202 H CA -0.080 56.051 56.048 0.139 0.000 1.454 202 H CB -0.091 29.739 29.762 0.114 0.000 1.472 202 H HN 0.730 nan 8.280 nan 0.000 0.571 203 A N 2.623 125.559 122.820 0.194 0.000 2.455 203 A HA 0.500 4.820 4.320 0.000 0.000 0.244 203 A C 0.531 178.212 177.584 0.163 0.000 1.099 203 A CA 0.349 52.477 52.037 0.151 0.000 0.786 203 A CB -0.087 18.982 19.000 0.115 0.000 1.051 203 A HN 0.863 nan 8.150 nan 0.000 0.508 204 A N -0.775 122.137 122.820 0.154 0.000 2.437 204 A HA 0.708 5.028 4.320 0.000 0.000 0.292 204 A C -0.082 177.601 177.584 0.164 0.000 1.173 204 A CA 0.093 52.231 52.037 0.170 0.000 0.785 204 A CB 0.720 19.853 19.000 0.221 0.000 1.351 204 A HN 2.209 nan 8.150 nan 0.000 0.431 205 V N -0.847 119.171 119.914 0.174 0.000 2.567 205 V HA 0.669 4.789 4.120 0.000 0.000 0.289 205 V C 0.221 176.448 176.094 0.222 0.000 1.049 205 V CA -0.040 62.349 62.300 0.149 0.000 0.969 205 V CB 1.005 32.893 31.823 0.108 0.000 0.995 205 V HN 1.127 nan 8.190 nan 0.000 0.471 206 K N 2.326 122.803 120.400 0.128 0.000 4.487 206 K HA 0.412 4.732 4.320 0.000 0.000 0.281 206 K C -0.077 176.552 176.600 0.048 0.000 1.137 206 K CA -0.014 56.329 56.287 0.093 0.000 1.838 206 K CB 0.795 33.217 32.500 -0.130 0.000 3.041 206 K HN 0.890 nan 8.250 nan 0.000 0.759 207 E N 0.424 120.605 120.200 -0.032 0.000 2.261 207 E HA 0.355 4.705 4.350 0.000 0.000 0.239 207 E C 0.094 176.681 176.600 -0.021 0.000 0.991 207 E CA -0.195 56.187 56.400 -0.030 0.000 0.847 207 E CB 1.277 30.934 29.700 -0.070 0.000 1.223 207 E HN 0.807 nan 8.360 nan 0.000 0.446 208 G N 3.465 112.266 108.800 0.002 0.000 2.475 208 G HA2 -0.257 3.703 3.960 0.000 0.000 0.198 208 G HA3 -0.257 3.703 3.960 0.000 0.000 0.198 208 G C 0.175 175.087 174.900 0.020 0.000 2.226 208 G CA 0.201 45.305 45.100 0.007 0.000 1.626 208 G HN 0.617 nan 8.290 nan 0.000 0.534 209 K N -0.697 119.717 120.400 0.025 0.000 1.684 209 K HA 0.656 4.976 4.320 0.000 0.000 0.298 209 K C 0.183 176.815 176.600 0.053 0.000 0.860 209 K CA -0.060 56.252 56.287 0.041 0.000 0.413 209 K CB -0.279 32.243 32.500 0.037 0.000 3.134 209 K HN 1.272 nan 8.250 nan 0.000 1.114 210 L N 1.043 122.300 121.223 0.057 0.000 2.503 210 L HA 0.572 4.912 4.340 0.000 0.000 0.287 210 L C 0.190 177.100 176.870 0.066 0.000 1.252 210 L CA -0.269 54.614 54.840 0.070 0.000 0.835 210 L CB 0.213 42.312 42.059 0.066 0.000 1.099 210 L HN 0.493 nan 8.230 nan 0.000 0.516 211 V N -0.038 119.928 119.914 0.087 0.000 2.885 211 V HA 0.290 4.410 4.120 0.000 0.000 0.254 211 V C -0.472 175.693 176.094 0.119 0.000 1.772 211 V CA -0.201 62.160 62.300 0.101 0.000 0.915 211 V CB 1.991 33.870 31.823 0.094 0.000 1.342 211 V HN 1.218 nan 8.190 nan 0.000 0.459 212 T N 7.172 121.785 114.554 0.099 0.000 2.806 212 T HA 0.611 4.961 4.350 0.000 0.000 0.290 212 T C 0.032 174.698 174.700 -0.057 0.000 0.966 212 T CA -0.199 61.935 62.100 0.056 0.000 1.060 212 T CB 0.808 69.711 68.868 0.059 0.000 0.927 212 T HN 0.574 nan 8.240 nan 0.000 0.485 213 L N 4.205 125.353 121.223 -0.125 0.000 2.439 213 L HA 0.357 4.697 4.340 0.000 0.000 0.261 213 L C -2.091 174.565 176.870 -0.358 0.000 1.153 213 L CA -2.396 52.188 54.840 -0.428 0.000 0.808 213 L CB -0.021 41.890 42.059 -0.247 0.000 1.126 213 L HN 0.310 nan 8.230 nan 0.000 0.460 214 P HA -0.007 nan 4.420 nan 0.000 0.267 214 P C 0.254 177.461 177.300 -0.155 0.000 1.205 214 P CA -0.063 62.870 63.100 -0.279 0.000 0.765 214 P CB 0.583 32.101 31.700 -0.304 0.000 0.828 215 K N 4.003 124.373 120.400 -0.050 0.000 2.077 215 K HA -0.211 4.109 4.320 0.000 0.000 0.213 215 K C 1.609 178.188 176.600 -0.035 0.000 1.051 215 K CA 1.602 57.910 56.287 0.035 0.000 0.929 215 K CB -0.329 32.239 32.500 0.112 0.000 0.715 215 K HN 0.371 nan 8.250 nan 0.000 0.451 216 I N 1.725 122.267 120.570 -0.047 0.000 2.381 216 I HA -0.272 3.898 4.170 0.000 0.000 0.255 216 I C 2.263 178.315 176.117 -0.108 0.000 1.140 216 I CA 2.144 63.412 61.300 -0.053 0.000 1.404 216 I CB -1.124 36.840 38.000 -0.060 0.000 1.075 216 I HN 0.486 nan 8.210 nan 0.000 0.433 217 T N -4.242 110.222 114.554 -0.150 0.000 3.031 217 T HA 0.034 4.384 4.350 0.000 0.000 0.254 217 T C 1.996 176.580 174.700 -0.193 0.000 1.060 217 T CA 0.783 62.790 62.100 -0.154 0.000 1.135 217 T CB -0.209 68.572 68.868 -0.144 0.000 0.896 217 T HN 0.108 nan 8.240 nan 0.000 0.472 218 S N 1.368 116.907 115.700 -0.268 0.000 2.383 218 S HA -0.094 4.376 4.470 0.000 0.000 0.229 218 S C 2.147 176.344 174.600 -0.672 0.000 1.030 218 S CA 1.268 59.206 58.200 -0.437 0.000 1.002 218 S CB -0.657 62.227 63.200 -0.527 0.000 0.829 218 S HN 0.478 nan 8.310 nan 0.000 0.467 219 V N 1.691 121.233 119.914 -0.619 0.000 2.379 219 V HA -0.014 4.106 4.120 0.000 0.000 0.245 219 V C 2.266 178.252 176.094 -0.179 0.000 1.044 219 V CA 1.746 63.793 62.300 -0.422 0.000 1.036 219 V CB -0.986 30.730 31.823 -0.177 0.000 0.664 219 V HN 0.433 nan 8.190 nan 0.000 0.453 220 A N -0.048 122.694 122.820 -0.130 0.000 1.933 220 A HA -0.230 4.090 4.320 0.000 0.000 0.218 220 A C 2.370 179.914 177.584 -0.066 0.000 1.175 220 A CA 2.203 54.197 52.037 -0.071 0.000 0.628 220 A CB -0.652 18.295 19.000 -0.088 0.000 0.814 220 A HN 0.676 nan 8.150 nan 0.000 0.444 221 K N -0.326 120.016 120.400 -0.097 0.000 2.025 221 K HA -0.023 4.297 4.320 0.000 0.000 0.207 221 K C 2.145 178.712 176.600 -0.055 0.000 1.049 221 K CA 1.128 57.376 56.287 -0.065 0.000 0.933 221 K CB -0.347 32.116 32.500 -0.062 0.000 0.714 221 K HN 0.325 nan 8.250 nan 0.000 0.438 222 A N 1.037 123.802 122.820 -0.093 0.000 2.024 222 A HA -0.097 4.223 4.320 0.000 0.000 0.220 222 A C 1.938 179.521 177.584 -0.002 0.000 1.164 222 A CA 1.294 53.309 52.037 -0.037 0.000 0.643 222 A CB -0.371 18.601 19.000 -0.047 0.000 0.806 222 A HN 0.356 nan 8.150 nan 0.000 0.451 223 L N -1.911 119.308 121.223 -0.006 0.000 2.556 223 L HA 0.248 4.588 4.340 0.000 0.000 0.226 223 L C 1.540 178.422 176.870 0.021 0.000 1.089 223 L CA 0.389 55.242 54.840 0.022 0.000 0.864 223 L CB -0.325 41.760 42.059 0.043 0.000 1.067 223 L HN 0.502 nan 8.230 nan 0.000 0.477 224 G N 1.879 110.683 108.800 0.006 0.000 2.338 224 G HA2 -0.244 3.716 3.960 0.000 0.000 0.296 224 G HA3 -0.244 3.716 3.960 0.000 0.000 0.296 224 G C -0.175 174.737 174.900 0.020 0.000 1.040 224 G CA 0.636 45.740 45.100 0.007 0.000 1.004 224 G HN 0.196 nan 8.290 nan 0.000 0.509 225 V N -0.604 119.326 119.914 0.027 0.000 2.975 225 V HA 0.699 4.819 4.120 0.000 0.000 0.318 225 V C -0.066 176.046 176.094 0.029 0.000 1.077 225 V CA -1.433 60.894 62.300 0.044 0.000 1.000 225 V CB 1.671 33.543 31.823 0.082 0.000 1.066 225 V HN 0.269 nan 8.190 nan 0.000 0.452 226 N N 3.690 122.415 118.700 0.042 0.000 2.767 226 N HA 0.282 5.022 4.740 0.000 0.000 0.238 226 N C -0.213 175.319 175.510 0.036 0.000 1.083 226 N CA 0.047 53.122 53.050 0.042 0.000 0.964 226 N CB 0.755 39.276 38.487 0.057 0.000 1.252 226 N HN 0.937 nan 8.380 nan 0.000 0.512 227 T N -3.620 110.904 114.554 -0.050 0.000 2.927 227 T HA 0.222 4.572 4.350 0.000 0.000 0.286 227 T C 1.228 175.799 174.700 -0.215 0.000 1.040 227 T CA -0.730 61.233 62.100 -0.229 0.000 1.010 227 T CB 1.357 69.869 68.868 -0.592 0.000 1.177 227 T HN -0.050 nan 8.240 nan 0.000 0.546 228 V N 1.206 120.911 119.914 -0.349 0.000 2.568 228 V HA 0.038 4.158 4.120 0.000 0.000 0.253 228 V C 2.296 178.071 176.094 -0.532 0.000 1.072 228 V CA 2.813 64.726 62.300 -0.645 0.000 1.084 228 V CB -1.295 30.180 31.823 -0.580 0.000 0.676 228 V HN 1.078 nan 8.190 nan 0.000 0.469 229 G N -0.934 107.623 108.800 -0.406 0.000 2.402 229 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 229 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 229 G C 1.756 176.540 174.900 -0.194 0.000 1.162 229 G CA 0.935 45.882 45.100 -0.256 0.000 0.777 229 G HN 0.748 nan 8.290 nan 0.000 0.539 230 A N 0.467 123.186 122.820 -0.168 0.000 1.877 230 A HA -0.101 4.219 4.320 0.000 0.000 0.216 230 A C 2.315 179.851 177.584 -0.081 0.000 1.186 230 A CA 2.248 54.233 52.037 -0.087 0.000 0.620 230 A CB -0.561 18.412 19.000 -0.044 0.000 0.822 230 A HN 0.409 nan 8.150 nan 0.000 0.443 231 Q N -0.231 119.485 119.800 -0.140 0.000 2.181 231 Q HA -0.131 4.209 4.340 0.000 0.000 0.205 231 Q C 1.895 177.804 176.000 -0.152 0.000 0.980 231 Q CA 2.520 58.236 55.803 -0.144 0.000 0.862 231 Q CB -0.837 27.689 28.738 -0.353 0.000 0.905 231 Q HN 0.589 nan 8.270 nan 0.000 0.429 232 T N 0.661 115.089 114.554 -0.210 0.000 2.737 232 T HA -0.111 4.239 4.350 0.000 0.000 0.265 232 T C 1.542 176.236 174.700 -0.011 0.000 1.038 232 T CA 1.064 63.080 62.100 -0.141 0.000 1.144 232 T CB -0.373 68.384 68.868 -0.185 0.000 0.866 232 T HN 0.260 nan 8.240 nan 0.000 0.434 233 L N 1.712 122.933 121.223 -0.002 0.000 1.989 233 L HA -0.073 4.267 4.340 0.000 0.000 0.211 233 L C 2.368 179.393 176.870 0.259 0.000 1.071 233 L CA 1.952 56.865 54.840 0.122 0.000 0.749 233 L CB -0.644 41.458 42.059 0.071 0.000 0.890 233 L HN 0.132 nan 8.230 nan 0.000 0.431 234 K N -1.037 119.447 120.400 0.140 0.000 1.991 234 K HA -0.221 4.099 4.320 0.000 0.000 0.212 234 K C 2.027 178.742 176.600 0.192 0.000 1.049 234 K CA 1.941 58.313 56.287 0.141 0.000 0.932 234 K CB -0.313 32.228 32.500 0.068 0.000 0.717 234 K HN 0.239 nan 8.250 nan 0.000 0.441 235 L N 0.792 122.094 121.223 0.131 0.000 2.187 235 L HA -0.112 4.228 4.340 0.000 0.000 0.213 235 L C 2.081 179.059 176.870 0.180 0.000 1.100 235 L CA 1.404 56.317 54.840 0.121 0.000 0.765 235 L CB -0.911 41.174 42.059 0.044 0.000 0.904 235 L HN 0.271 nan 8.230 nan 0.000 0.437 236 F N -1.701 118.269 119.950 0.034 0.000 2.269 236 F HA -0.294 4.233 4.527 0.000 0.000 0.301 236 F C 1.907 177.612 175.800 -0.158 0.000 1.082 236 F CA 1.190 59.145 58.000 -0.075 0.000 1.360 236 F CB 0.055 38.968 39.000 -0.145 0.000 1.041 236 F HN 0.094 nan 8.300 nan 0.000 0.512 237 Y N -0.358 119.913 120.300 -0.048 0.000 2.503 237 Y HA 0.066 4.616 4.550 0.000 0.000 0.278 237 Y C 1.884 177.718 175.900 -0.109 0.000 1.111 237 Y CA 0.603 58.615 58.100 -0.147 0.000 1.270 237 Y CB -0.183 38.248 38.460 -0.049 0.000 1.063 237 Y HN 0.031 nan 8.280 nan 0.000 0.548 238 E N -1.151 119.115 120.200 0.110 0.000 2.489 238 E HA 0.008 4.358 4.350 0.000 0.000 0.193 238 E C -0.326 176.331 176.600 0.094 0.000 1.057 238 E CA 0.194 56.645 56.400 0.085 0.000 0.866 238 E CB 0.228 29.989 29.700 0.102 0.000 0.916 238 E HN 0.310 nan 8.360 nan 0.000 0.500 239 H N -0.442 118.583 119.070 -0.075 0.000 2.996 239 H HA 0.190 4.746 4.556 0.000 0.000 0.368 239 H C -2.637 172.597 175.328 -0.156 0.000 1.185 239 H CA -2.280 53.724 56.048 -0.073 0.000 1.160 239 H CB 1.890 31.641 29.762 -0.019 0.000 1.820 239 H HN -0.241 nan 8.280 nan 0.000 0.547 240 P HA 0.132 nan 4.420 nan 0.000 0.266 240 P C -0.796 176.383 177.300 -0.201 0.000 1.419 240 P CA 0.588 63.440 63.100 -0.413 0.000 1.112 240 P CB -0.183 31.294 31.700 -0.370 0.000 1.438 241 I N 3.892 124.312 120.570 -0.249 0.000 2.436 241 I HA 0.328 4.499 4.170 0.000 0.000 0.289 241 I C -0.111 175.943 176.117 -0.105 0.000 1.010 241 I CA -1.009 60.292 61.300 0.003 0.000 1.098 241 I CB 1.493 39.621 38.000 0.214 0.000 1.266 241 I HN 0.048 nan 8.210 nan 0.000 0.434 242 F N 4.181 124.191 119.950 0.099 0.000 2.313 242 F HA 0.255 4.782 4.527 0.000 0.000 0.369 242 F C 0.884 176.755 175.800 0.118 0.000 1.109 242 F CA -0.412 57.646 58.000 0.097 0.000 1.132 242 F CB 1.457 40.472 39.000 0.025 0.000 1.291 242 F HN 0.305 nan 8.300 nan 0.000 0.496 243 S N 2.980 118.858 115.700 0.297 0.000 2.430 243 S HA 0.242 4.712 4.470 0.000 0.000 0.282 243 S C -0.251 174.402 174.600 0.089 0.000 1.186 243 S CA -0.249 58.015 58.200 0.106 0.000 1.060 243 S CB -0.152 62.986 63.200 -0.105 0.000 0.966 243 S HN 0.542 nan 8.310 nan 0.000 0.501 244 E N 3.047 123.277 120.200 0.050 0.000 2.187 244 E HA 0.517 4.867 4.350 0.000 0.000 0.268 244 E C -1.095 175.465 176.600 -0.067 0.000 0.896 244 E CA -0.494 55.914 56.400 0.013 0.000 0.766 244 E CB 1.862 31.568 29.700 0.010 0.000 1.142 244 E HN 0.404 nan 8.360 nan 0.000 0.408 245 V N 4.893 124.742 119.914 -0.108 0.000 2.612 245 V HA 0.637 4.757 4.120 0.000 0.000 0.301 245 V C -0.662 175.128 176.094 -0.506 0.000 1.046 245 V CA -0.526 61.603 62.300 -0.284 0.000 0.946 245 V CB 1.361 33.035 31.823 -0.248 0.000 1.003 245 V HN 0.699 nan 8.190 nan 0.000 0.459 246 I N 3.941 124.117 120.570 -0.657 0.000 3.042 246 I HA 0.611 4.781 4.170 0.000 0.000 0.310 246 I C 0.078 175.744 176.117 -0.752 0.000 1.117 246 I CA 0.052 60.995 61.300 -0.596 0.000 1.003 246 I CB 2.637 40.481 38.000 -0.259 0.000 1.228 246 I HN 0.789 nan 8.210 nan 0.000 0.443 247 S N 2.341 117.825 115.700 -0.360 0.000 2.610 247 S HA 0.292 4.762 4.470 0.000 0.000 0.273 247 S C 0.458 175.054 174.600 -0.006 0.000 1.274 247 S CA -0.404 57.791 58.200 -0.008 0.000 1.023 247 S CB 0.999 64.349 63.200 0.250 0.000 0.962 247 S HN 0.582 nan 8.310 nan 0.000 0.523 248 D N 1.427 121.858 120.400 0.051 0.000 2.190 248 D HA -0.120 4.520 4.640 0.000 0.000 0.200 248 D C 1.887 178.198 176.300 0.018 0.000 0.992 248 D CA 1.592 55.607 54.000 0.026 0.000 0.854 248 D CB -0.265 40.559 40.800 0.041 0.000 0.936 248 D HN 0.642 nan 8.370 nan 0.000 0.462 249 Q N 0.575 120.395 119.800 0.033 0.000 2.046 249 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 249 Q C 2.094 178.098 176.000 0.007 0.000 0.975 249 Q CA 1.093 56.909 55.803 0.021 0.000 0.836 249 Q CB -0.185 28.572 28.738 0.032 0.000 0.896 249 Q HN 0.419 nan 8.270 nan 0.000 0.428 250 E N 0.098 120.303 120.200 0.008 0.000 2.110 250 E HA -0.180 4.170 4.350 0.000 0.000 0.193 250 E C 1.883 178.477 176.600 -0.010 0.000 0.988 250 E CA 0.913 57.312 56.400 -0.001 0.000 0.804 250 E CB -0.194 29.503 29.700 -0.005 0.000 0.745 250 E HN 0.388 nan 8.360 nan 0.000 0.458 251 A N 0.886 123.694 122.820 -0.020 0.000 1.877 251 A HA -0.145 4.175 4.320 0.000 0.000 0.216 251 A C 2.508 180.085 177.584 -0.012 0.000 1.186 251 A CA 1.257 53.282 52.037 -0.020 0.000 0.620 251 A CB -0.670 18.313 19.000 -0.029 0.000 0.822 251 A HN 0.125 nan 8.150 nan 0.000 0.443 252 V N -0.094 119.814 119.914 -0.010 0.000 2.407 252 V HA -0.209 3.911 4.120 0.000 0.000 0.248 252 V C 2.671 178.751 176.094 -0.025 0.000 1.055 252 V CA 2.368 64.662 62.300 -0.009 0.000 1.049 252 V CB -1.358 30.462 31.823 -0.003 0.000 0.662 252 V HN 0.601 nan 8.190 nan 0.000 0.455 253 T N 0.515 115.047 114.554 -0.037 0.000 2.821 253 T HA -0.122 4.228 4.350 0.000 0.000 0.267 253 T C 2.129 176.746 174.700 -0.139 0.000 1.046 253 T CA 1.476 63.532 62.100 -0.075 0.000 1.139 253 T CB -0.416 68.412 68.868 -0.067 0.000 0.871 253 T HN 0.572 nan 8.240 nan 0.000 0.454 254 A N 1.452 124.214 122.820 -0.098 0.000 1.892 254 A HA -0.098 4.222 4.320 0.000 0.000 0.218 254 A C 2.280 179.835 177.584 -0.048 0.000 1.188 254 A CA 1.384 53.364 52.037 -0.096 0.000 0.631 254 A CB -0.899 18.152 19.000 0.085 0.000 0.822 254 A HN 0.513 nan 8.150 nan 0.000 0.447 255 I N -0.402 120.170 120.570 0.002 0.000 2.118 255 I HA -0.328 3.842 4.170 0.000 0.000 0.241 255 I C 2.632 178.779 176.117 0.049 0.000 1.070 255 I CA 2.031 63.366 61.300 0.059 0.000 1.327 255 I CB -0.587 37.434 38.000 0.036 0.000 1.034 255 I HN 0.486 nan 8.210 nan 0.000 0.405 256 E N 0.816 121.003 120.200 -0.021 0.000 2.038 256 E HA -0.266 4.084 4.350 0.000 0.000 0.195 256 E C 2.202 178.759 176.600 -0.072 0.000 1.000 256 E CA 1.322 57.699 56.400 -0.039 0.000 0.803 256 E CB -0.170 29.496 29.700 -0.057 0.000 0.750 256 E HN 0.450 nan 8.360 nan 0.000 0.448 257 K N 0.124 120.403 120.400 -0.201 0.000 2.074 257 K HA -0.181 4.139 4.320 0.000 0.000 0.209 257 K C 2.038 178.592 176.600 -0.077 0.000 1.048 257 K CA 1.307 57.396 56.287 -0.331 0.000 0.926 257 K CB -0.268 31.621 32.500 -1.019 0.000 0.713 257 K HN 0.051 nan 8.250 nan 0.000 0.444 258 F N 0.883 120.767 119.950 -0.110 0.000 2.146 258 F HA -0.148 4.379 4.527 0.000 0.000 0.298 258 F C 2.118 177.953 175.800 0.058 0.000 1.096 258 F CA 0.779 58.851 58.000 0.121 0.000 1.275 258 F CB -0.388 38.718 39.000 0.178 0.000 1.008 258 F HN -0.233 nan 8.300 nan 0.000 0.480 259 V N -0.075 119.878 119.914 0.064 0.000 2.594 259 V HA -0.235 3.885 4.120 0.000 0.000 0.253 259 V C 1.717 177.760 176.094 -0.086 0.000 1.069 259 V CA 2.453 64.728 62.300 -0.041 0.000 1.082 259 V CB -0.481 31.351 31.823 0.015 0.000 0.680 259 V HN 0.248 nan 8.190 nan 0.000 0.469 260 D N -0.356 120.008 120.400 -0.059 0.000 2.183 260 D HA -0.066 4.574 4.640 0.000 0.000 0.205 260 D C 1.851 178.113 176.300 -0.063 0.000 0.962 260 D CA 1.222 55.190 54.000 -0.053 0.000 0.849 260 D CB -0.132 40.646 40.800 -0.036 0.000 0.978 260 D HN 0.475 nan 8.370 nan 0.000 0.488 261 D N 0.259 120.623 120.400 -0.061 0.000 2.120 261 D HA -0.070 4.570 4.640 0.000 0.000 0.202 261 D C 1.413 177.621 176.300 -0.155 0.000 0.972 261 D CA 0.930 54.902 54.000 -0.048 0.000 0.837 261 D CB 0.050 40.899 40.800 0.082 0.000 0.989 261 D HN 0.091 nan 8.370 nan 0.000 0.469 262 E N -0.572 119.405 120.200 -0.371 0.000 2.526 262 E HA 0.104 4.454 4.350 0.000 0.000 0.208 262 E C -0.311 176.078 176.600 -0.352 0.000 0.997 262 E CA -0.037 56.094 56.400 -0.448 0.000 0.961 262 E CB 0.393 29.590 29.700 -0.838 0.000 1.030 262 E HN -0.140 nan 8.360 nan 0.000 0.483 263 K N -0.030 120.207 120.400 -0.272 0.000 3.129 263 K HA -0.152 4.168 4.320 0.000 0.000 0.273 263 K C -0.989 175.534 176.600 -0.128 0.000 1.123 263 K CA 0.491 56.684 56.287 -0.156 0.000 0.800 263 K CB -1.191 31.248 32.500 -0.101 0.000 1.238 263 K HN 0.133 nan 8.250 nan 0.000 0.492 264 I N 0.749 121.214 120.570 -0.174 0.000 2.436 264 I HA 0.276 4.446 4.170 0.000 0.000 0.289 264 I C -0.284 175.895 176.117 0.105 0.000 1.010 264 I CA -1.175 60.117 61.300 -0.013 0.000 1.098 264 I CB 1.457 39.504 38.000 0.077 0.000 1.266 264 I HN -0.035 nan 8.210 nan 0.000 0.434 265 L N 8.789 130.067 121.223 0.093 0.000 2.260 265 L HA 0.538 4.878 4.340 0.000 0.000 0.289 265 L C -0.095 176.849 176.870 0.123 0.000 1.057 265 L CA -0.068 54.834 54.840 0.104 0.000 0.811 265 L CB 0.976 43.068 42.059 0.055 0.000 1.184 265 L HN 0.446 nan 8.230 nan 0.000 0.429 266 V N 1.697 121.700 119.914 0.148 0.000 3.103 266 V HA 0.663 4.783 4.120 0.000 0.000 0.318 266 V C 0.033 176.164 176.094 0.063 0.000 1.114 266 V CA -0.931 61.431 62.300 0.105 0.000 1.020 266 V CB 1.589 33.469 31.823 0.096 0.000 1.085 266 V HN 0.766 nan 8.190 nan 0.000 0.446 267 E N 1.862 122.088 120.200 0.043 0.000 2.371 267 E HA 0.242 4.592 4.350 0.000 0.000 0.257 267 E C -1.926 174.686 176.600 0.020 0.000 1.134 267 E CA -1.419 54.999 56.400 0.031 0.000 0.919 267 E CB 0.866 30.584 29.700 0.031 0.000 1.025 267 E HN 0.548 nan 8.360 nan 0.000 0.438 268 P HA -0.265 nan 4.420 nan 0.000 0.216 268 P C 0.974 178.272 177.300 -0.004 0.000 1.153 268 P CA 1.923 65.026 63.100 0.006 0.000 0.858 268 P CB 0.104 31.810 31.700 0.009 0.000 0.789 269 A N -0.999 121.823 122.820 0.003 0.000 1.873 269 A HA -0.308 4.012 4.320 0.000 0.000 0.218 269 A C 2.509 180.078 177.584 -0.025 0.000 1.193 269 A CA 2.091 54.126 52.037 -0.004 0.000 0.629 269 A CB -1.859 17.153 19.000 0.019 0.000 0.826 269 A HN 0.316 nan 8.150 nan 0.000 0.447 270 C N -0.508 118.779 119.300 -0.021 0.000 2.411 270 C HA 0.013 4.473 4.460 0.000 0.000 0.279 270 C C 2.911 177.847 174.990 -0.091 0.000 1.288 270 C CA 1.019 60.003 59.018 -0.058 0.000 1.764 270 C CB -1.747 25.967 27.740 -0.044 0.000 1.974 270 C HN 0.649 nan 8.230 nan 0.000 0.498 271 G N 0.149 108.917 108.800 -0.055 0.000 2.440 271 G HA2 -0.107 3.853 3.960 0.000 0.000 0.218 271 G HA3 -0.107 3.853 3.960 0.000 0.000 0.218 271 G C 1.996 176.868 174.900 -0.047 0.000 1.154 271 G CA 1.171 46.245 45.100 -0.044 0.000 0.767 271 G HN 0.739 nan 8.290 nan 0.000 0.552 272 A N 1.353 124.141 122.820 -0.054 0.000 1.903 272 A HA 0.068 4.388 4.320 0.000 0.000 0.219 272 A C 2.865 180.403 177.584 -0.078 0.000 1.191 272 A CA 2.813 54.810 52.037 -0.067 0.000 0.638 272 A CB -1.032 17.925 19.000 -0.072 0.000 0.823 272 A HN 0.951 nan 8.150 nan 0.000 0.451 273 A N -0.428 122.337 122.820 -0.092 0.000 1.865 273 A HA -0.097 4.223 4.320 0.000 0.000 0.217 273 A C 2.185 179.695 177.584 -0.123 0.000 1.191 273 A CA 1.663 53.633 52.037 -0.111 0.000 0.623 273 A CB -0.747 18.175 19.000 -0.130 0.000 0.826 273 A HN 0.502 nan 8.150 nan 0.000 0.444 274 L N -0.658 120.480 121.223 -0.141 0.000 2.131 274 L HA -0.200 4.140 4.340 0.000 0.000 0.210 274 L C 2.976 179.837 176.870 -0.015 0.000 1.092 274 L CA 0.891 55.648 54.840 -0.138 0.000 0.759 274 L CB -0.503 41.475 42.059 -0.134 0.000 0.903 274 L HN 0.445 nan 8.230 nan 0.000 0.435 275 A N 0.111 122.947 122.820 0.027 0.000 2.076 275 A HA -0.174 4.146 4.320 0.000 0.000 0.220 275 A C 2.560 180.138 177.584 -0.009 0.000 1.160 275 A CA 1.498 53.568 52.037 0.056 0.000 0.653 275 A CB -0.588 18.413 19.000 0.001 0.000 0.801 275 A HN 0.413 nan 8.150 nan 0.000 0.455 276 A N -0.427 122.355 122.820 -0.064 0.000 1.948 276 A HA -0.039 4.281 4.320 0.000 0.000 0.220 276 A C 2.357 179.882 177.584 -0.099 0.000 1.177 276 A CA 2.340 54.325 52.037 -0.086 0.000 0.636 276 A CB -0.824 18.115 19.000 -0.103 0.000 0.815 276 A HN 1.250 nan 8.150 nan 0.000 0.449 277 V N -3.182 116.648 119.914 -0.140 0.000 2.627 277 V HA -0.005 4.115 4.120 0.000 0.000 0.239 277 V C 2.040 178.065 176.094 -0.115 0.000 1.077 277 V CA 1.129 63.325 62.300 -0.174 0.000 1.103 277 V CB -0.985 30.674 31.823 -0.272 0.000 0.802 277 V HN 0.530 nan 8.190 nan 0.000 0.482 278 Y N 1.563 121.847 120.300 -0.027 0.000 2.241 278 Y HA -0.133 4.417 4.550 0.000 0.000 0.286 278 Y C 2.360 178.250 175.900 -0.017 0.000 1.166 278 Y CA 1.724 59.817 58.100 -0.011 0.000 1.203 278 Y CB -0.043 38.415 38.460 -0.002 0.000 0.977 278 Y HN 0.335 nan 8.280 nan 0.000 0.529 279 S N -0.683 115.086 115.700 0.114 0.000 2.573 279 S HA 0.227 4.697 4.470 0.000 0.000 0.244 279 S C 1.076 175.685 174.600 0.016 0.000 0.984 279 S CA 0.382 58.616 58.200 0.056 0.000 1.001 279 S CB 0.074 63.293 63.200 0.032 0.000 0.788 279 S HN 0.619 nan 8.310 nan 0.000 0.456 280 G N 1.118 109.919 108.800 0.003 0.000 2.379 280 G HA2 -0.271 3.689 3.960 0.000 0.000 0.297 280 G HA3 -0.271 3.689 3.960 0.000 0.000 0.297 280 G C 0.725 175.600 174.900 -0.041 0.000 1.004 280 G CA 0.593 45.679 45.100 -0.023 0.000 0.921 280 G HN 0.453 nan 8.290 nan 0.000 0.511 281 V N 0.107 119.988 119.914 -0.054 0.000 2.323 281 V HA -0.208 3.912 4.120 0.000 0.000 0.244 281 V C 3.043 179.076 176.094 -0.102 0.000 1.041 281 V CA 2.220 64.479 62.300 -0.068 0.000 1.025 281 V CB -0.571 31.209 31.823 -0.071 0.000 0.656 281 V HN 0.810 nan 8.190 nan 0.000 0.451 282 V N -1.631 118.211 119.914 -0.120 0.000 2.287 282 V HA -0.310 3.810 4.120 0.000 0.000 0.248 282 V C 2.347 178.359 176.094 -0.138 0.000 1.053 282 V CA 2.263 64.470 62.300 -0.154 0.000 1.027 282 V CB -1.882 29.850 31.823 -0.151 0.000 0.646 282 V HN 0.542 nan 8.190 nan 0.000 0.447 283 C N -0.018 119.220 119.300 -0.103 0.000 2.413 283 C HA -0.124 4.336 4.460 0.000 0.000 0.277 283 C C 2.951 177.895 174.990 -0.077 0.000 1.228 283 C CA 1.582 60.550 59.018 -0.084 0.000 1.731 283 C CB -1.427 26.276 27.740 -0.062 0.000 2.042 283 C HN 0.597 nan 8.230 nan 0.000 0.468 284 R N 0.698 121.159 120.500 -0.066 0.000 2.103 284 R HA -0.135 4.206 4.340 0.000 0.000 0.242 284 R C 2.048 178.307 176.300 -0.068 0.000 1.142 284 R CA 1.617 57.686 56.100 -0.051 0.000 0.960 284 R CB -0.648 29.631 30.300 -0.035 0.000 0.858 284 R HN 0.564 nan 8.270 nan 0.000 0.439 285 L N 0.317 121.473 121.223 -0.112 0.000 2.141 285 L HA -0.178 4.162 4.340 0.000 0.000 0.209 285 L C 2.639 179.423 176.870 -0.143 0.000 1.094 285 L CA 1.310 56.054 54.840 -0.160 0.000 0.763 285 L CB -0.311 41.555 42.059 -0.323 0.000 0.908 285 L HN 0.287 nan 8.230 nan 0.000 0.437 286 Q N -0.499 119.222 119.800 -0.132 0.000 2.123 286 Q HA -0.122 4.218 4.340 0.000 0.000 0.199 286 Q C 2.477 178.435 176.000 -0.069 0.000 0.966 286 Q CA 1.252 56.992 55.803 -0.105 0.000 0.845 286 Q CB -0.148 28.529 28.738 -0.103 0.000 0.907 286 Q HN 0.542 nan 8.270 nan 0.000 0.439 287 A N 1.294 124.079 122.820 -0.058 0.000 1.908 287 A HA -0.186 4.134 4.320 0.000 0.000 0.218 287 A C 1.026 178.593 177.584 -0.029 0.000 1.181 287 A CA 1.192 53.206 52.037 -0.038 0.000 0.627 287 A CB -0.262 18.719 19.000 -0.031 0.000 0.818 287 A HN 0.325 nan 8.150 nan 0.000 0.445 288 E N -1.637 118.545 120.200 -0.030 0.000 3.188 288 E HA 0.524 4.874 4.350 0.000 0.000 0.262 288 E C 1.439 178.030 176.600 -0.014 0.000 1.341 288 E CA -0.198 56.194 56.400 -0.012 0.000 1.140 288 E CB 0.373 30.073 29.700 0.001 0.000 1.306 288 E HN 0.240 nan 8.360 nan 0.000 0.694 289 A N 0.561 123.384 122.820 0.005 0.000 1.824 289 A HA -0.167 4.153 4.320 0.000 0.000 0.215 289 A C 1.491 179.082 177.584 0.011 0.000 1.244 289 A CA 1.361 53.403 52.037 0.009 0.000 0.604 289 A CB -0.605 18.409 19.000 0.024 0.000 0.900 289 A HN 0.632 nan 8.150 nan 0.000 0.455 290 R N -0.547 119.996 120.500 0.072 0.000 2.379 290 R HA -0.257 4.083 4.340 0.000 0.000 0.183 290 R C 0.427 176.737 176.300 0.018 0.000 0.862 290 R CA 2.057 58.246 56.100 0.147 0.000 0.196 290 R CB -2.336 28.006 30.300 0.070 0.000 0.592 290 R HN 0.510 nan 8.270 nan 0.000 0.225 291 L N 3.390 124.516 121.223 -0.162 0.000 2.309 291 L HA 0.246 4.586 4.340 0.000 0.000 0.282 291 L C 0.992 177.801 176.870 -0.102 0.000 1.036 291 L CA -0.794 53.943 54.840 -0.172 0.000 0.806 291 L CB 1.563 43.455 42.059 -0.278 0.000 1.220 291 L HN 0.342 nan 8.230 nan 0.000 0.429 292 Q N 1.337 121.090 119.800 -0.078 0.000 2.417 292 Q HA 0.381 4.721 4.340 0.000 0.000 0.241 292 Q C -1.000 174.955 176.000 -0.075 0.000 1.008 292 Q CA -0.416 55.349 55.803 -0.064 0.000 0.901 292 Q CB 0.816 29.522 28.738 -0.053 0.000 1.259 292 Q HN 0.483 nan 8.270 nan 0.000 0.489 293 T N 2.243 116.760 114.554 -0.062 0.000 2.879 293 T HA 0.436 4.786 4.350 0.000 0.000 0.290 293 T C -2.286 172.382 174.700 -0.053 0.000 0.993 293 T CA -1.147 60.915 62.100 -0.063 0.000 0.975 293 T CB 1.261 70.094 68.868 -0.058 0.000 0.981 293 T HN 0.660 nan 8.240 nan 0.000 0.439 294 P HA 0.387 nan 4.420 nan 0.000 0.271 294 P C -1.041 176.211 177.300 -0.080 0.000 1.218 294 P CA -0.725 62.335 63.100 -0.067 0.000 0.780 294 P CB 0.811 32.474 31.700 -0.061 0.000 0.901 295 L N 2.178 123.343 121.223 -0.098 0.000 2.292 295 L HA 0.431 4.771 4.340 0.000 0.000 0.284 295 L C 1.335 178.128 176.870 -0.128 0.000 1.065 295 L CA -0.193 54.577 54.840 -0.115 0.000 0.806 295 L CB 0.599 42.579 42.059 -0.132 0.000 1.175 295 L HN 0.713 nan 8.230 nan 0.000 0.431 296 A N 3.677 126.419 122.820 -0.129 0.000 2.200 296 A HA -0.117 4.203 4.320 0.000 0.000 0.210 296 A C 0.806 178.281 177.584 -0.182 0.000 1.266 296 A CA 1.775 53.728 52.037 -0.139 0.000 0.839 296 A CB -0.826 18.085 19.000 -0.148 0.000 0.813 296 A HN 0.789 nan 8.150 nan 0.000 0.520 297 S N -1.454 114.107 115.700 -0.230 0.000 2.652 297 S HA 0.496 4.966 4.470 0.000 0.000 0.273 297 S C -0.881 173.514 174.600 -0.341 0.000 1.172 297 S CA -0.493 57.491 58.200 -0.360 0.000 1.009 297 S CB 0.379 63.315 63.200 -0.439 0.000 1.094 297 S HN 1.231 nan 8.310 nan 0.000 0.471 298 L N 3.375 124.404 121.223 -0.324 0.000 2.379 298 L HA 0.930 5.270 4.340 0.000 0.000 0.269 298 L C -0.672 176.091 176.870 -0.179 0.000 1.084 298 L CA -0.498 54.210 54.840 -0.220 0.000 0.802 298 L CB 0.991 42.944 42.059 -0.177 0.000 1.175 298 L HN 0.289 nan 8.230 nan 0.000 0.448 299 V N 3.221 123.094 119.914 -0.067 0.000 2.417 299 V HA 0.519 4.639 4.120 0.000 0.000 0.291 299 V C -0.152 175.940 176.094 -0.003 0.000 1.024 299 V CA -0.573 61.745 62.300 0.030 0.000 0.861 299 V CB 1.764 33.647 31.823 0.100 0.000 0.985 299 V HN 0.672 nan 8.190 nan 0.000 0.436 300 V N 6.336 126.250 119.914 -0.000 0.000 2.394 300 V HA 0.441 4.561 4.120 0.000 0.000 0.282 300 V C 0.108 176.181 176.094 -0.033 0.000 1.031 300 V CA -0.465 61.807 62.300 -0.047 0.000 0.881 300 V CB 1.731 33.500 31.823 -0.090 0.000 0.982 300 V HN 0.659 nan 8.190 nan 0.000 0.451 301 I N 5.236 125.769 120.570 -0.062 0.000 2.308 301 I HA 0.152 4.322 4.170 0.000 0.000 0.293 301 I C 0.029 176.095 176.117 -0.085 0.000 1.078 301 I CA -0.252 61.009 61.300 -0.065 0.000 1.292 301 I CB 1.252 39.183 38.000 -0.115 0.000 1.423 301 I HN 0.326 nan 8.210 nan 0.000 0.493 302 V N 6.747 126.634 119.914 -0.045 0.000 2.287 302 V HA -0.053 4.067 4.120 0.000 0.000 0.246 302 V C 1.341 177.439 176.094 0.008 0.000 1.165 302 V CA -0.327 61.941 62.300 -0.053 0.000 1.088 302 V CB -0.131 31.710 31.823 0.030 0.000 1.242 302 V HN 1.033 nan 8.190 nan 0.000 0.497 303 C N 1.770 121.065 119.300 -0.008 0.000 2.419 303 C HA 0.347 4.807 4.460 0.000 0.000 0.283 303 C C 1.762 176.840 174.990 0.146 0.000 1.373 303 C CA 0.097 59.174 59.018 0.099 0.000 1.781 303 C CB -1.692 26.102 27.740 0.090 0.000 1.886 303 C HN 1.190 nan 8.230 nan 0.000 0.520 304 G N 0.475 109.325 108.800 0.083 0.000 2.669 304 G HA2 0.387 4.347 3.960 0.000 0.000 0.250 304 G HA3 0.387 4.347 3.960 0.000 0.000 0.250 304 G C 0.302 175.240 174.900 0.064 0.000 1.247 304 G CA 0.423 45.571 45.100 0.079 0.000 0.958 304 G HN 2.697 nan 8.290 nan 0.000 0.559 305 G N -2.470 106.358 108.800 0.047 0.000 2.885 305 G HA2 0.476 4.436 3.960 0.000 0.000 0.685 305 G HA3 0.476 4.436 3.960 0.000 0.000 0.685 305 G C 0.563 175.475 174.900 0.021 0.000 1.216 305 G CA 0.943 46.062 45.100 0.031 0.000 0.790 305 G HN 2.319 nan 8.290 nan 0.000 0.631 306 S N 0.151 115.855 115.700 0.008 0.000 2.497 306 S HA 0.146 4.616 4.470 0.000 0.000 0.218 306 S C 0.929 175.536 174.600 0.012 0.000 1.023 306 S CA 0.734 58.937 58.200 0.005 0.000 0.913 306 S CB 0.326 63.522 63.200 -0.008 0.000 0.800 306 S HN 0.922 nan 8.310 nan 0.000 0.505 307 N N 1.641 120.349 118.700 0.015 0.000 2.895 307 N HA 0.462 5.202 4.740 0.000 0.000 0.277 307 N C -0.984 174.538 175.510 0.020 0.000 1.185 307 N CA -0.236 52.825 53.050 0.017 0.000 1.106 307 N CB -0.515 37.983 38.487 0.019 0.000 1.422 307 N HN 0.511 nan 8.380 nan 0.000 0.521 308 I N 0.417 120.999 120.570 0.020 0.000 2.842 308 I HA 0.516 4.686 4.170 0.000 0.000 0.296 308 I C -1.459 174.670 176.117 0.020 0.000 1.538 308 I CA -0.172 61.141 61.300 0.022 0.000 0.994 308 I CB 1.461 39.478 38.000 0.028 0.000 1.372 308 I HN 0.329 nan 8.210 nan 0.000 0.478 309 S N 4.948 120.659 115.700 0.018 0.000 2.636 309 S HA 0.483 4.953 4.470 0.000 0.000 0.268 309 S C -0.063 174.545 174.600 0.014 0.000 1.159 309 S CA -0.757 57.452 58.200 0.015 0.000 0.815 309 S CB 0.816 64.024 63.200 0.013 0.000 1.130 309 S HN 0.614 nan 8.310 nan 0.000 0.471 310 L N 1.389 122.619 121.223 0.011 0.000 2.042 310 L HA 0.093 4.433 4.340 0.000 0.000 0.210 310 L C 2.993 179.867 176.870 0.007 0.000 1.076 310 L CA 2.744 57.589 54.840 0.008 0.000 0.749 310 L CB -1.769 40.293 42.059 0.005 0.000 0.893 310 L HN 0.994 nan 8.230 nan 0.000 0.432 311 A N -1.210 121.615 122.820 0.008 0.000 1.858 311 A HA -0.267 4.053 4.320 0.000 0.000 0.216 311 A C 2.150 179.739 177.584 0.008 0.000 1.190 311 A CA 1.719 53.760 52.037 0.007 0.000 0.617 311 A CB -0.588 18.417 19.000 0.008 0.000 0.827 311 A HN 0.560 nan 8.150 nan 0.000 0.443 312 Q N -0.568 119.238 119.800 0.010 0.000 2.181 312 Q HA -0.125 4.215 4.340 0.000 0.000 0.205 312 Q C 2.105 178.112 176.000 0.011 0.000 0.980 312 Q CA 1.238 57.048 55.803 0.012 0.000 0.862 312 Q CB -0.368 28.378 28.738 0.014 0.000 0.905 312 Q HN 0.686 nan 8.270 nan 0.000 0.429 313 L N 0.407 121.636 121.223 0.011 0.000 2.012 313 L HA -0.282 4.058 4.340 0.000 0.000 0.210 313 L C 2.327 179.200 176.870 0.006 0.000 1.073 313 L CA 1.419 56.264 54.840 0.009 0.000 0.748 313 L CB -0.092 41.972 42.059 0.009 0.000 0.891 313 L HN 0.283 nan 8.230 nan 0.000 0.431 314 Q N -0.341 119.462 119.800 0.005 0.000 2.050 314 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 314 Q C 2.208 178.211 176.000 0.005 0.000 0.980 314 Q CA 2.023 57.828 55.803 0.004 0.000 0.840 314 Q CB -0.636 28.104 28.738 0.003 0.000 0.898 314 Q HN 0.572 nan 8.270 nan 0.000 0.424 315 A N -0.288 122.536 122.820 0.006 0.000 1.997 315 A HA -0.219 4.102 4.320 0.000 0.000 0.221 315 A C 1.844 179.432 177.584 0.008 0.000 1.172 315 A CA 1.672 53.713 52.037 0.007 0.000 0.645 315 A CB -0.543 18.463 19.000 0.009 0.000 0.813 315 A HN 0.338 nan 8.150 nan 0.000 0.454 316 L N -0.949 120.279 121.223 0.008 0.000 2.145 316 L HA 0.034 4.374 4.340 0.000 0.000 0.201 316 L C 2.283 179.157 176.870 0.006 0.000 1.075 316 L CA 1.751 56.596 54.840 0.008 0.000 0.773 316 L CB -0.564 41.500 42.059 0.009 0.000 0.936 316 L HN 0.254 nan 8.230 nan 0.000 0.451 317 K N -0.399 120.003 120.400 0.004 0.000 2.211 317 K HA -0.138 4.182 4.320 0.000 0.000 0.204 317 K C 1.896 178.497 176.600 0.002 0.000 1.047 317 K CA 1.218 57.506 56.287 0.001 0.000 0.935 317 K CB -0.159 32.340 32.500 -0.002 0.000 0.728 317 K HN 0.341 nan 8.250 nan 0.000 0.452 318 A N 1.196 124.017 122.820 0.003 0.000 1.908 318 A HA -0.167 4.153 4.320 0.000 0.000 0.217 318 A C 2.104 179.690 177.584 0.004 0.000 1.378 318 A CA 0.935 52.973 52.037 0.003 0.000 0.613 318 A CB -0.831 18.171 19.000 0.003 0.000 1.053 318 A HN 0.284 nan 8.150 nan 0.000 0.484 319 Q N -0.866 118.937 119.800 0.005 0.000 2.142 319 Q HA -0.225 4.115 4.340 0.000 0.000 0.213 319 Q C 0.894 176.897 176.000 0.006 0.000 1.004 319 Q CA 1.910 57.717 55.803 0.006 0.000 0.883 319 Q CB -0.419 28.323 28.738 0.008 0.000 0.939 319 Q HN 0.480 nan 8.270 nan 0.000 0.413 320 L N 0.000 121.228 121.223 0.008 0.000 2.949 320 L HA 0.000 4.340 4.340 0.000 0.000 0.249 320 L CA 0.000 54.846 54.840 0.009 0.000 0.813 320 L CB 0.000 42.066 42.059 0.012 0.000 0.961 320 L HN 0.000 nan 8.230 nan 0.000 0.502